12605 lines
662 KiB
Plaintext
12605 lines
662 KiB
Plaintext
Lattice vectors:
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a= 10.799995700427090 0.0000000000000000 0.0000000000000000
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b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
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c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
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Inside MDON= 1 and RELAXME= 0 ...
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LIBCALLS 1
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KON = 0 ...
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Time get H 21.000000000000000
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Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
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Doing QCONSISTENCY ...
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SCF ITER = 1
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
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Time to getrho 0.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 5.1179006122534787E-003 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 2
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 0.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 3.2447467007814534E-003 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 3
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 1.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 2.0816438347235344E-003 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 4
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 1.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 1.3541892482555884E-003 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 5
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 1.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 8.9509785697172717E-004 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 6
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 1.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 6.0217877225321459E-004 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 7
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
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Time to getrho 0.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
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Time getdeltaq 1.0000000000000000
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SCF error (MAXDQ) = 4.1283384995294270E-004 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 8
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 0.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 2.8857903898993342E-004 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 9
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 1.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 2.0564428112801458E-004 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 10
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 1.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 1.4925999542780843E-004 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 11
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 1.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 1.1018006857121954E-004 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 12
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 1.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 8.2562356612081444E-005 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 13
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
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Time to getrho 0.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 6.2673819033465250E-005 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 14
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 1.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 4.8097138121816485E-005 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 15
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 1.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 3.7242763888167829E-005 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 16
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 1.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 2.9047346227661919E-005 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 17
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 1.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 2.2786206882452475E-005 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 18
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 1.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 1.7955823320647823E-005 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 19
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
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Time to getrho 0.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 1.4199482018417697E-005 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 20
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 0.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 1.1259699044030569E-005 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 21
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 1.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 8.9473541806661672E-006 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 22
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 1.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 7.1213525421054413E-006 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 23
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 1.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 5.6749876171657831E-006 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 24
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 1.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 4.5266252177711408E-006 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 25
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
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Time to getrho 0.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 3.6132141087996672E-006 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 26
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
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Time to getrho 0.0000000000000000
|
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Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 2.8856776106422899E-006 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 27
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
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Time getdeltaq 0.0000000000000000
|
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SCF error (MAXDQ) = 2.3055792151005505E-006 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 28
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
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Time getdeltaq 0.0000000000000000
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SCF error (MAXDQ) = 1.8426685193251302E-006 SCF Tol = 9.9999999999999998E-013
|
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SCF ITER = 29
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
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Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
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Time getdeltaq 0.0000000000000000
|
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SCF error (MAXDQ) = 1.4730467321477647E-006 SCF Tol = 9.9999999999999998E-013
|
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SCF ITER = 30
|
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
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SCF error (MAXDQ) = 1.1777771564691619E-006 SCF Tol = 9.9999999999999998E-013
|
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SCF ITER = 31
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
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Time getdeltaq 1.0000000000000000
|
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SCF error (MAXDQ) = 9.4182061727288158E-007 SCF Tol = 9.9999999999999998E-013
|
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SCF ITER = 32
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.5321245240900225E-007 SCF Tol = 9.9999999999999998E-013
|
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SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0242121402431792E-007 SCF Tol = 9.9999999999999998E-013
|
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SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8184609591217509E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8542122204887619E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0830280817184530E-007 SCF Tol = 9.9999999999999998E-013
|
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SCF ITER = 37
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4662119013640904E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9728393274576206E-007 SCF Tol = 9.9999999999999998E-013
|
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SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5781907292122810E-007 SCF Tol = 9.9999999999999998E-013
|
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SCF ITER = 40
|
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2625025691548331E-007 SCF Tol = 9.9999999999999998E-013
|
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SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0099708624977666E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
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|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.0795737655847688E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.4635387486688956E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.1707575776660519E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.1365630032430545E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3092266038536877E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6473669700877167E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1178875764249483E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6943083824827454E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3554480871036390E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0843613340583147E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.6749301075883523E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.9399905822109531E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5520219532922965E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4416550437631486E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5533602726900426E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8427258325081084E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2876731620158353E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8449095584571751E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4879797394229399E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2002083771278649E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.6816576977687419E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.8105422129937097E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.3016569740170780E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.0846737931209418E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.1030223663085508E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3112024233616921E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6724211732442882E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1570967234652016E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7412216113399381E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4056844577226002E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1348233464048008E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.1638918675585046E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.3998918104223321E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.9749205583159437E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8257398077566904E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8987146844249310E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1509794773398880E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5465074493524753E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0575208203865714E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6626144905274032E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3443024471371245E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0871969990944308E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.7865270614884139E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.1010974878049637E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.7389648588923592E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.6419534882602420E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.7562175592142921E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0372371284670407E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4591439995447217E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9827472996780671E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6064927166326015E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3059553438665716E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0523804050421859E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.5276230521458274E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 111.00000000000000
|
|
Doing XBO ...
|
|
RESIDUE= 3.8005815116873233E-004
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 28.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 160.00000000000000
|
|
Time for GETMDF = 160.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.005048920306102 2.0935268126760067 18.062222038862252 5.5709977791022096
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.8578873450050475 LUMO= -4.0018256631440954
|
|
EGAP= 1.8560616818609521
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 2
|
|
KON = 0 ...
|
|
Time get H 22.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2354266265797200E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3405462810540687E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1593385865170678E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4169822202652060E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.4572542919246771E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.4292955084366277E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4559609230998554E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1489679231122558E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2677255553027464E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6621470221589441E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2378126028145253E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.3470694668473797E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.1420826205814691E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5110026863980366E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2864668555742114E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3553730673041571E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6398126919069398E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0850622499013483E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6519403979620151E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3118814429891046E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0437127472950891E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.3151132903580560E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6315202884581481E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2930499754300087E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2272985543156949E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3776910515204150E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6997799731365291E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1584966094501112E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7260801552509974E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3804986547238940E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1042323504462104E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.8332865599838328E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 7.0666313689571325E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.6535855996742157E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5232618228752131E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6190273378089444E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8956188358186807E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3168514662330608E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8537901946835689E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4832944450482444E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1868548233096021E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.4966544628150018E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.5988152437034273E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0802738843790394E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8652144757355131E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8929816037480691E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1150418688952186E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4925664199315634E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9944845552899437E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5959376709062667E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2770324131494704E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0218557111585369E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.1766842185970745E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.5428460427341406E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2354922619457511E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.1893655211566738E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3522802311836131E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6824724663754296E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1464927613124019E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7176182698364073E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3744312354901922E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0998120192340366E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.8007934273548472E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.0424044373851302E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.6354143573855708E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5094483702712296E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6085534560470478E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9045665872473592E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3448964991956700E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8932266865334668E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5286127919011960E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2342682431665253E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.9666053188229853E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.0485174080990873E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.4998117998982252E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2506776704319691E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2399528332737191E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4244385105353103E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7668534130498301E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2354118556222602E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8055001937966608E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4592549391068133E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1793566123685650E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.5305985325921938E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.7040596124788863E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.2210236961846022E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.0289772346445716E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0616399132886727E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2857050413781508E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6596502777920250E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1501689317915407E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7308376953906190E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4063195052926858E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1362022434013852E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.1693319603791679E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 111.00000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 28.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 161.00000000000000
|
|
Time for GETMDF = 161.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.032690592773982 2.1046338692736910 18.052915274706507 5.5703897640696782
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.8560004927566895 LUMO= -4.0001322257540428
|
|
EGAP= 1.8558682670026467
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 3
|
|
KON = 0 ...
|
|
Time get H 22.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0101272192330146E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.4685324517925746E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.1985585638035783E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7679393803179408E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8567781548657347E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2690948087989984E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.8443040460295386E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.2842267395946116E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5490749567389521E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3502136362728585E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5055701399567809E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8990421547360192E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4556326212944448E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1261646950599946E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.7784275739632989E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.8838942954618787E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.4237691996306125E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2891040054504614E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4014882348776254E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7034791358904187E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1523147536228748E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7157125040467847E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3690087716344834E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0931733372077090E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.7340393566393004E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.9811245755335705E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5818071258428859E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4640536902562644E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5707823269337524E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8566515408723347E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2855798200716038E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8288146368394820E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4634194396290212E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1710825831290350E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.3717587446029427E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.5000822641335674E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0023270953557528E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8037459721150810E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8445515437857125E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0769152137288813E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4625709715841992E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9709009069224237E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5774047579242279E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2624773826352964E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0104292225143752E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.0870456109494171E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.4725489190564645E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.1803889400403591E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.1462057343011338E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3184917258566315E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6560239119177709E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1258119042855128E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7014486264343986E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3618042693508414E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0899625424443116E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.7238873902606429E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.9824901416382090E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5887185990144417E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4731631732020105E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5803104925236084E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8656710338026414E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2936939014783775E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8358783382410593E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4694474526066870E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1761660534403973E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.4142293960430834E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.5352324380162372E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0314442329456597E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8277581932154590E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8642200550498274E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0930435990228489E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4971325007783207E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0164547809287114E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6283152604046336E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3149870081718973E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0620626600399419E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.5778273373193770E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.9287575676924007E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5972448897989580E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5214831878581663E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6522784796488850E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9510616172956361E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3838375717843974E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9266033213227729E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5569878719645658E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2580825270447349E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 1.0168310637936884E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.2183149174852588E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6394667541658237E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.3695936585995696E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.3461900745001003E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5116354268893701E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8351765379852623E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2929436127583358E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8532952950067738E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5030199307375369E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2111422975635833E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.7744035087998782E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 107.00000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 22.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 151.00000000000000
|
|
Time for GETMDF = 151.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.064518404473738 2.1175174146051221 18.042229576574641 5.5696743037874175
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.8538274394796037 LUMO= -3.9981883568235874
|
|
EGAP= 1.8556390826560163
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 4
|
|
KON = 0 ...
|
|
Time get H 15.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 1.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4205850064413328E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.1311928160184852E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.9522408197791865E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.9428529829172998E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6586674600170834E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8270936755555578E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2803393166451738E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.1464709270550060E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6547561242424891E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.9237470867069533E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6975529295601994E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8124484311309317E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 2.1622590544367881E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6770542346056239E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3099688839779411E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0290018460912265E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.1187193573528660E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.4276057006873444E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.1022495743513474E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0584271249644033E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2331752457759322E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5787858653147921E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0586960165491774E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6446197725450418E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3145074711173876E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0510662877161181E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.4066917389602480E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.7253777156217609E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.3812236093797594E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.3062603833909918E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4463623168612401E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7583719566237619E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2078438264294675E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7672654502032259E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4146495117550728E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1324169502113790E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.0650859707608333E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.2567770703635404E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.8092575794255197E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.6505196671375870E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.7229368454738676E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9803867951372354E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3859539366455351E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9100892689749571E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5291399901862235E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2241726876638381E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.8003131832058443E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.8458306740358807E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.2811583712019115E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.0285432262597851E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0257448485903069E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2229406254913329E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5802394221230429E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0657101584831139E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6537912816971811E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3240182950013946E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0600070821098484E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.4864497651437887E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.7943068948750351E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.4395832282949641E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.3550114625645620E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4866889375706478E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7915214584339765E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2349617712080772E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7893846404604119E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4326386743590547E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1470187022410983E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.1834984061733849E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.3528605426531612E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.8870130992261238E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7134274261395603E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.7737946101401576E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0216629198775991E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4193047565290726E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9430212994109297E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5693091270918558E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2674128413436847E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0237422021219800E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.2698292658278660E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6810112997472970E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.3967941227028859E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.3602788046825935E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5235592221738443E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8469782087370277E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3006041516282494E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8598900197730472E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5025758415276869E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2151724071429726E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.8202557197168971E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.9338757785762937E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.4155347700989296E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.1888493501905941E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.1985304122249545E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3988367675874542E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7440272276635369E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2177815139912127E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7906787164179150E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4507284262776921E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1702860902573775E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 100
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.5368157815300947E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 80.000000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 19.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 115.00000000000000
|
|
Time for GETMDF = 115.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.100522140146253 2.1321825101923064 18.030171510908211 5.5688493352269139
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.8513680577887568 LUMO= -3.9959938633429508
|
|
EGAP= 1.8553741944458060
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 5
|
|
KON = 0 ...
|
|
Time get H 15.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7201774728291541E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1101899992363107E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.2703223110561765E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8406611876397054E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2820673766214004E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2684494787374998E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5987696272783403E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1484845127147647E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.3995327286423560E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.2438808122222689E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7082868433423464E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5939286842912033E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7713223346026439E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1547756222095593E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6865596832604801E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3270371827589500E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0484548120470727E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.3100026911475666E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6026695836551852E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2560035373794278E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.1900168479269695E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3438791184225991E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6708253866525311E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1345831122454584E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7068160400368626E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3652617055992522E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0923514510707832E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.7417271239509375E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.9967871603182630E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.6008018973763285E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4837308681433541E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5896934407197989E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8740660038550914E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3011899352720633E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8425558725443381E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4753615129592390E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1813638782776081E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.4596439259575504E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.5747898931055602E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0655508127283042E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8570563659922072E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8893663711903059E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1144906786906290E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4940060749933934E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9971474141122769E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5992810054044071E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2806824312150411E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0255576565754154E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.2125991118786601E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.5766271095668571E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2665688476949413E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2174925773963423E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3774042895728940E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7046664685670407E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1659401827633928E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7345285874270644E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3890539385386091E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1123944654300999E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.9084097876224178E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.1341785812251146E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.7133546782495159E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5755170763328579E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6642944234444030E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9345772478706067E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3501904866662926E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8821799674384465E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5073799985998448E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2072183253053481E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.6684060757468160E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.7432504852481543E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.2015370616563814E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.9667336909919868E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.9779135541095911E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1858737870038567E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5516544432946375E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0436474734708554E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6367773802983265E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3109224816787446E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0550793572150496E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.5238371916318556E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.8865246838356597E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5630722251009956E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4956038891541539E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6332048480858248E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9357849484767939E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3728907727615933E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9178991728097117E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5502266137445986E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2529866033617054E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0126122163001128E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.1898932080548548E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6204819404447335E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.3541615585572799E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.3288705953159479E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4996450182234184E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8318458689113868E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2879476091475226E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8529622280993863E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5036860645523120E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 100
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2135847882177586E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 101
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.7799546239230040E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 81.000000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 19.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 115.00000000000000
|
|
Time for GETMDF = 115.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.140689981285114 2.1486346827288996 18.016748565196199 5.5679125467245383
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.8486222229616214 LUMO= -3.9935485430286315
|
|
EGAP= 1.8550736799329899
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 6
|
|
KON = 0 ...
|
|
Time get H 15.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8824744042301944E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2205422699403057E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.0347495153409998E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.3804050979397999E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6704052233582640E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5528729214123747E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8104964446925553E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3083702062053337E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.6218192322439222E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.1879117334083809E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.4435385226847544E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.1704373993467492E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2257732329354916E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5145053464248335E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9722314394421403E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5544613259810269E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2298518985409679E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.7589456344193692E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.7613066297832489E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.1832648429627213E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.9325683758150163E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.9387919029465479E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1476198355973040E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5168104502704125E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0132917057491539E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6110336032104655E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2894639597860191E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0322719518951473E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.2649354362640537E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6180533133675112E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2997488038108997E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2443004928394146E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3991981949199612E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7224610774645441E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1805106538153041E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7464795423194346E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3988644689266749E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1204519061447371E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.9746023856918100E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.1885434760332600E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.7579745926794601E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.6121280883326676E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6943284498214268E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9591842887199959E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3703405727104609E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8986795868869422E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5208792736309817E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2182599928856064E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.7585969749403034E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.8169423600726873E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.2616497320533426E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.0158299735869605E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0179004789919759E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2185319298605464E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5782136203744699E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0652970444956509E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6544298153675641E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3253085295872324E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0616666878959791E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.5047497933032901E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.8130001640298588E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.4577991015491989E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.3721959386289200E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5025424782730852E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8058901868632802E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2478188199670512E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8007648705520296E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4426246863763481E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1557204082635053E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.2588381406244480E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.4175154907152319E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.9424021259246729E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7608805786580888E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8142755620640401E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0557223418270496E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4481550120469819E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9613000112883583E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5714873846661703E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2590750664287498E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0086353974259055E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.0820017345217821E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.4757532669545981E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2034709874249074E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2045145143276841E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3979707936282466E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7466029450806673E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2199908578102168E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7947532349182893E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4506396084357220E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1724066162344116E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.4716456899845980E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.6552097993953794E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.1951554997108360E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.0069948187569935E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0549785751409217E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2820413053968878E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 2.6489921367556235E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1408430583846894E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7345014313718821E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 100
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4017675908917226E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 101
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1283196599265466E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 102
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.1737728524776685E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 81.000000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 19.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 115.00000000000000
|
|
Time for GETMDF = 115.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.185008458301187 2.1668798968981102 18.001969159635813 5.5668613809083443
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.8455898162715929 LUMO= -3.9908521874271989
|
|
EGAP= 1.8547376288443940
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 7
|
|
KON = 0 ...
|
|
Time get H 14.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8939869375197871E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2348265129210834E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.1796093418031735E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5147970583337980E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.7891682211974587E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6547652568864599E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8962536690965148E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3796179705063416E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0208445622330586E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.6678458410861516E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.8343887245504433E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4876803315063718E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4826428578638158E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7221163107382651E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1398051344090341E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6895834577823621E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3387249255147893E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0635678166703855E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.4670165469535874E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.7511254836061241E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.3893901860613269E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.3062148503247855E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4430935748730462E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7543953978304003E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2043110139424726E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7646021533757050E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4129166143739269E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1315096641872913E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.0626272639671157E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.2592315196740032E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.8151080306600988E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.6585204960258864E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.7321208450347143E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9900377669367373E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3955643566608842E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9193179097154456E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5377729667420681E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2320902724738403E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.8718138108466746E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.9096061411654262E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.3374684855510566E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.0778455484845608E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0686062074968277E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2599748522876837E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6120719032185491E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0929473243391783E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6770024369172631E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3437281798367451E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0766917579729807E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.6272765376094185E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.9128704316412382E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5391814468563894E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4384895758753373E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5565359102207594E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8498496895679182E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2835967117273981E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8298659920645832E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4662975500456810E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1749725414844647E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.4153298491050919E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.5447881275891859E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0459073303320565E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8448260958622313E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8823777526175718E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1111551113127689E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4931539055472740E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9979142784620763E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6010641701313943E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2830501106009251E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0282243945169967E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.2401374612572909E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6035266144126581E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2920290372071577E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2410697176364920E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 3.3988811765084392E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7239543953783141E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1830670604572333E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7496226689672767E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4022250027778682E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1236944708059582E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.0061069712987774E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.2183148347448878E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.7859939062154808E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 4.6365800088210563E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.7167824373796066E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9788616018322500E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3876012278378766E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9181212174146367E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5507817252569112E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2534195903413092E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0125900118396203E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.1905593418696299E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6238126095186090E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.3547166700695925E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.3337555766242986E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5016434196677437E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8309576904916867E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2932766796657233E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8535173396116988E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 100
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5006884623858241E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 101
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2186918141310343E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 102
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.8543395665728895E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 133.00000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 29.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 176.00000000000000
|
|
Time for GETMDF = 176.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.233462397626681 2.1869245251667304 17.985842659813542 5.5656930380440146
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.8422707287066258 LUMO= -3.9879045853794040
|
|
EGAP= 1.8543661433272218
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 8
|
|
KON = 0 ...
|
|
Time get H 21.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 1.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7538191296780914E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1517290873994668E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.6908405806839220E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2304625537944460E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6263749074008089E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5637603441257539E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8472664530098104E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3549058906421330E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0098909173874571E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.6340257908880105E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.8402760762499284E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5126394746275444E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5151206122230327E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7558781598369109E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1716919774483756E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7181815887967744E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3635832091085653E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0847416984405278E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.6449153380074861E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.8991703319420949E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5117550745054089E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4068571882105445E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5255712605319900E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8218063525820014E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2592974316504311E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8093862761414670E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4493493905254340E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1611221494289836E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.3031503753948641E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.4544862096459497E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.9735448156850168E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7870360599944206E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8363351795300815E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0745250134689428E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4640441385059830E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9748127717544861E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5827376165233886E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2685174148874268E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0166880095585640E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.1485850400575544E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.5309983576788966E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2345524004238086E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 4.1954831053736541E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3626895801219803E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6952178022732198E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1602462552117174E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7314698430581643E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3878065008299245E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1123597776219185E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.9158760596674824E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.1463646111880053E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.7280773013701491E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5912943003045825E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6801364844407658E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9498199216604348E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3644470159567277E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8952510227876473E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5191709445971924E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2177236996535612E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.7610155513905283E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.8242570200615091E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.2718379378878808E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.0274722163123897E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0300225379041876E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2304912078728876E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5896007560533008E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0758832430800567E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6640679945112424E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3339660487332594E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0693577134901489E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.5725759824129000E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.8720407142564000E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5091398110107548E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4164871759733160E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5405611775729540E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8383806416343305E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2754309547678986E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8242318766681365E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4625256561373590E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1724976545224308E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.3993257621605153E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.5357275974852200E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0419669267730569E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8437920341370955E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8842262739535727E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1137759037846990E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4967583556190220E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0020873847670373E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6043610884253212E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2871037569084365E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0328626842692756E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.2773787823953171E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6298078138515848E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.3232973584727006E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2906789232688425E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4712233087930144E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8074209623696333E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2762902673889585E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8338663920758336E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 100
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4847012508312218E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 101
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2009282457370318E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 102
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.7211128036178707E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 120.00000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 28.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 170.00000000000000
|
|
Time for GETMDF = 170.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.286034863894670 2.2087753139930353 17.968379390330966 5.5644044798292827
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.8386648650799913 LUMO= -3.9847055268491474
|
|
EGAP= 1.8539593382308439
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 9
|
|
KON = 0 ...
|
|
Time get H 21.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4741268363969606E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.7833792210610948E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6091395307876777E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5502478017422909E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1944090647053613E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2861843014021499E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6664151039131880E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2352061928491143E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.2928165855843403E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.0810968413548281E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.4537861556847034E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2374217326690555E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3156498551911717E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6089489572456159E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0618999523280834E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6351190091468126E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3000861627188165E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0357848881770160E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.2648394754913923E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6024736231851122E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2791441849331378E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2238761513546663E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3812576439640196E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7077630366800776E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1690391606599135E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7378710955640031E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3926368015892976E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1161197842612935E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 8.9458835474953702E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.1707624105243895E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.7481717941065824E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.6079842581647767E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6940690584241764E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9614800216570814E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3742156307626772E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9034323741617953E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5260174397457860E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2234478314887554E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.8087737709917633E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.8640607537039386E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.3049493781441868E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.0549719454728859E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0528279487972441E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2493749024808949E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6052156476552568E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0887656337897909E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6747035691544454E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3427291478684822E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0765671487611428E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.6316979341916067E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.9207585440267394E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5489854933199467E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4491379913580431E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5673096032695639E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8602776147579334E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2933924093138103E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8388705447236475E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4744384824183498E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1822364864855217E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.4795171712291904E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.6009920579878099E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0947713542702786E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8870483215779359E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.9186864864149129E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1422282553705827E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5196269515248559E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0204080630747967E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6201116004310734E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2991292486219663E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0417651186145349E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.3536733086475579E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6988481428609248E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.3718740566921497E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.3078096645388086E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4545744043157356E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7702129479223458E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2215340678144457E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7815393604792007E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4287349081598677E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1457435000750138E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.1881613428768105E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.3694161883963716E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.9104499072759609E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7397197278087333E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8003600266733883E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0483171542527998E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4445334645406547E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9613644042237866E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5735857061827119E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2606138355408802E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0109912906841600E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.1177287114542196E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.5130123516610183E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2193804833677859E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.1902037395402658E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3502089991088724E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6960655929997301E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1571633368466792E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7303936061807690E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 100
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3944401189291966E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 101
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1204370764517080E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 102
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.9839247152667667E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 121.00000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 28.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 170.00000000000000
|
|
Time for GETMDF = 170.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.342707097538767 2.2324393466062808 17.949590649200296 5.5629924336733385
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.8347721485502806 LUMO= -3.9812548071252101
|
|
EGAP= 1.8535173414250705
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 10
|
|
KON = 0 ...
|
|
Time get H 22.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0790271097165238E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.2950453553326522E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.0263012033358034E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5311780064590792E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5289273241348997E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8445121560959343E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3680027722346999E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0297237432597139E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.8501603059732972E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0487062280212278E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7015116120574518E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6801381741513595E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8967545554481333E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2901172432643335E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8166812873565696E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4448988313797706E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1515122609795370E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.1910613253309847E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.3446190348880336E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.8743116249759808E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7014871378037171E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.7647217734804173E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0157535469310659E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4164801556869620E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9367080037246964E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5524417000145618E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2445695376950283E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.9784385645396156E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.0008421114996509E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.4155091148432319E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.1445022837270926E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.1254214346864160E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3082853181376493E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6530475754071858E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1276143631343558E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7062606623152732E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3683637811734428E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0973896467092459E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.8008131537975487E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.0580884470317073E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.6604836196072483E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5396460923718962E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6407628445367379E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9198776840821949E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3417406613823744E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8780833088705151E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5062351921280026E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2080159805805124E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.6884543721031946E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.7703106171611580E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.2319541749289442E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.9981837335622004E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0086894470547918E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2151020734616509E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5786308865960450E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0681693246871191E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6587663465017499E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3304146673220885E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0670657024647312E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.5584925813009249E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.8644465667233590E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5057627346144500E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4160273215965162E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5419966959437943E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8409810060026075E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2787107756272462E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8277455104964702E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4660377356534582E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1759120344123630E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.4320840027251052E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.5655082198977652E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0685279024141892E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8677128994256691E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.9045300326279175E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1319435933596651E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5122792735032817E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0152213231483529E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6165735416961979E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2967182883016903E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0401945971239002E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.3442364129382440E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6942229537403364E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.3695492496785846E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.3070436106518173E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4548586214100396E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7725599593964034E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2229773577464584E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7834622667578515E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4321210883849744E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1479706074624119E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.2130747475493990E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.3865358274360915E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.9310334421525113E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7544190806547704E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8211656061548638E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0635494141506570E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4609203563841220E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9693136010801027E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5742962489184720E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 100
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2618794897889529E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 101
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0149658891123181E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 102
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.1135098639606440E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 121.00000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 28.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 171.00000000000000
|
|
Time for GETMDF = 171.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.403458447068978 2.2579240023078606 17.929488723261116 5.5614533974188864
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.8305925254899469 LUMO= -3.9775522313753617
|
|
EGAP= 1.8530402941145852
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 11
|
|
KON = 0 ...
|
|
Time get H 22.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0244023134472524E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2650637906618272E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0769206863119347E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2592941704819847E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6856318884768129E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2753381066807901E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.7646914333582302E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.5507362349624962E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.8860079308153956E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.6180372826865046E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6417651271625218E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8833781997184005E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2900105638723467E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8231017981817921E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4540518993211293E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1613320634484836E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.2852876740101564E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.4299417841539039E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.9489658529088274E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7653933324065534E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8186337832035733E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0607786924985447E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4538175665833606E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9675134181884602E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5777643225023397E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2653289147568358E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0148281065269771E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.1395883915202916E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.5287218486975718E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2367978187195519E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2006112885850655E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3695048713422437E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7028690137154143E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1681436230824858E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7392193853993376E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3951577650939129E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1191658311204833E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.9777479739261423E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.2018151420216725E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.7772075101603093E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.6344188731062275E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.7176955824946845E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9823155101027510E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3924039793676855E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9191838118715054E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5395712726906652E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2350490985468809E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.9076297610523056E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.9479762105094665E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.3759446389255459E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.1148591140304234E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.1032151454345467E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2916683601058594E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6406378861310031E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1183764520316117E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6994126772473805E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3633150164338304E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0936910488368312E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.7739373544337695E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.0387513595449036E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.6467579501173759E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5300476703147297E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6341991638266791E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9155160508054223E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3389801206974425E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8764410025795542E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5053793767094703E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2077097100160472E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.6889896106233664E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.7730555325672412E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.2360228092472880E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.0030468656814264E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0138137258338702E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2201397104358875E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5834689942882960E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0727619620686255E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6629786436794802E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3341328042315581E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0703415931345717E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.5884632738952860E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.8896666149953489E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5281335065160420E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4345194183392778E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5586644742124918E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8553825970334401E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2919000031151882E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8375745369780816E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4743539722417154E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1830314505800743E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.4872998346318127E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.6194606180024493E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0997873418955351E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8987480738560407E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.9390712913700554E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1552538359846949E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5321966745650570E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0317081350640365E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6344703368531555E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3049561431444090E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 100
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0540457395791236E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 101
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.3888451740676828E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 99.000000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 20.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 141.00000000000000
|
|
Time for GETMDF = 141.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.468266296797687 2.2852369122191525 17.908086904279639 5.5597836445870916
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.8261259707631750 LUMO= -3.9735976195725402
|
|
EGAP= 1.8525283511906347
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 12
|
|
KON = 0 ...
|
|
Time get H 16.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6101827632020189E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6170403096543726E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9294762716841607E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4443472120317935E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0956219536546463E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.4050124189150033E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.5084142790139410E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.0783267753939931E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.9867833076612236E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1450831826895786E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4905653945972439E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9781355887582563E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5747692383882850E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2558932485173813E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0029647244591544E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.0647831566693640E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.4838450617887844E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2099907784430854E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.1847101543091014E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3601804137806113E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6975037056731210E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1651540053957419E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7376470597740834E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3944225413231592E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1189166343905654E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.9779953065249885E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.2035259039981980E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.7796197980852781E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.6370842816667590E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.7203569671628856E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9848316394076591E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3947043810146340E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9212403725710203E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5413804790309626E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2366215340620101E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.9211688420197675E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.9595436219825899E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.3857645771214777E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.1231505038273895E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.1101798342602081E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2974943131591772E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6454938906184111E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1224083890380996E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7027486776122203E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3660655717728787E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0959528906617777E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.7924818981122144E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.0539169394479018E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.6591147767903749E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5401024051372474E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6423530413998151E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9221163488912794E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3442929375505628E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8807259305475554E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5088216009928601E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2104569790949427E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.7109016383711833E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.7905584205950618E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.2499512232250254E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.0139905560797615E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0224330533078501E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2269442673538151E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5887803012381028E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0768127217962729E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6660790524980484E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3365881734728191E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0722482901570629E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.6017704070684431E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.9005845482195127E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5357052275439855E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4408721144861829E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5624836414172023E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8579028032993392E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2926616161100810E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8391443923349016E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4752910004744990E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1835310509411556E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.4943608530684287E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.6166850604408864E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.1095573045122364E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.9008797020633210E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.9313441391186643E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1535662969872646E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5296875705294042E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0305312986579338E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6286305637436271E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3055334591172141E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0467182676165976E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.4010576273385595E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.7339467335614245E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.4078963529491375E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.3391956694449618E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4812153160146408E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7964297544258443E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2446489111871415E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8003376567321538E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4395151737289780E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1635137298071641E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.2792440398170584E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 84.000000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 20.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 120.00000000000000
|
|
Time for GETMDF = 120.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.537105990300592 2.3143859114247722 17.885399505578739 5.5579792301810338
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.8213724934158764 LUMO= -3.9693908117964840
|
|
EGAP= 1.8519816816193924
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 13
|
|
KON = 0 ...
|
|
Time get H 15.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.9380658018798336E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4534066900638880E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8950121011903640E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9096509381832938E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2804414621876425E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.7389532735038244E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0758550223405372E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.3040060246735123E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1047781157944598E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2782047521685556E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6977485263702796E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2825306380626067E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.8023583692041782E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.5655294825338615E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.8862389608949073E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.6095717437077965E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6286115361106042E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8681836639510294E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2744528179519108E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8081864376240375E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4403307733834581E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1490596796726038E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.2357541103815777E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.4216409906568970E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.9606237803322415E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7852920053159664E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8405667499574747E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0816682270451423E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4723218479127951E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9832208271175489E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5907342174603656E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2758351815023161E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0232202893867282E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.2059059924866062E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.5806754556696490E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2771999747847076E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2318239334981911E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3934677778901801E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7211518482950225E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1820019324714224E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7496491766522126E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4078980692389109E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1386345288855182E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.2085606251401941E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.4472972455552622E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0229562781621837E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8711184641447858E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.9396614304187949E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1864218930088839E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5772973200055560E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0847042980776109E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6863402785283199E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3641694440735819E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1036083491511306E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.9286668059074259E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.2241074233758695E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.8453214490938876E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7299937300238071E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8277154779109424E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0977604925652713E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5071801301734808E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0293324798359436E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6426674465108704E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3297685175217566E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0765468516638066E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.7160656470075537E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.0572947485914028E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.7145554954729505E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.6277526255522616E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.7477632108817716E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0354441182822711E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4586344071764188E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9915613602705662E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6133350211333664E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3070178273011379E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0590306409596906E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.5802920324340448E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.9527716917150428E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.6343485432819307E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5655257352450462E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.7013170306465781E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0000446571420980E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4318880242901741E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9716339672015692E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5980661238756966E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2960299500264227E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0509260128799269E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.5209617139980764E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.8968164512739349E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.6017412930486898E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5383696800627149E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6861624863604447E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9920510513647969E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4277246879478298E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9714230248268905E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6037171590710386E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2961853812498703E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0582645870726992E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.4909856923331972E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 85.000000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 20.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 120.00000000000000
|
|
Time for GETMDF = 120.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.609950749620715 2.3453789870091533 17.861441879155276 5.5560359970604951
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.8163321427609969 LUMO= -3.9649316739067570
|
|
EGAP= 1.8514004688542398
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 14
|
|
KON = 0 ...
|
|
Time get H 15.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.7526362801672040E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.9767182338175129E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6687462576698859E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2567261495776147E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3917972545074431E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.6116279022796505E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.3498059585010971E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4636238048368906E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5576726717113640E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8986151009092733E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4170302955052172E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0634610614324025E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.0258254788634353E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0909234998240969E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.6481028350586762E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5662889261600661E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7506282271883009E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1322022606296009E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6607195903683980E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2993120048987450E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0208198917394107E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.0513341306209796E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.3728366497262101E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.0606776766937145E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0305495709880290E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2186531707667498E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5764414138818026E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0667717044453582E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6610758182267205E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3372679333878423E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0781902061163251E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.7045154828491178E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.0355537340471841E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.6924076119457823E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.6098213335454830E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.7577613265504795E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0750689650194118E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5150615712288271E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0561040414701637E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6802492475154196E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3726492542609492E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1210475336920211E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.1534617885358216E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.4723847443003422E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0990056782728175E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 4.9773261401320212E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0614447693876343E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3137564470209213E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7034818605997657E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2054409742899850E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7990450018601223E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4674644388534830E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1969506941156283E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.7627189665772107E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.9626032434276794E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.4942892175068323E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2966561137068879E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.3198373766983877E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5231518813461093E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8733909696043725E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3480003497056146E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9201074064056911E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5701566713488546E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2839536100983651E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0498962810245871E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.5849749531519137E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.0196037871284034E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.7396509767215775E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.6929737873568911E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8370795429898408E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1371161224313937E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5648583257265045E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0969659342284785E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7144197173024622E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4015466565098222E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1457768067657526E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.3664520584013644E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.6573414276026597E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.2599925243489452E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.1164517067547877E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.1825987118215835E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4188873954121846E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7944424552117653E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2846058378434009E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8671508783540958E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5259016272750614E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2473688748571021E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0197065414274675E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.3317797106019498E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.8121064344950355E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5707660706616480E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5488057764941914E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.7182479317721118E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0366820169547282E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4843460622037128E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0297097336197112E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6564527527407336E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3533618670180658E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1097789354153065E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 100
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.0327745283502736E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 82.000000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 21.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 118.00000000000000
|
|
Time for GETMDF = 118.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.686771590638671 2.3782242186242653 17.836230433088293 5.5539495829127059
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.8110050148531647 LUMO= -3.9602201035765905
|
|
EGAP= 1.8507849112765742
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 15
|
|
KON = 0 ...
|
|
Time get H 16.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2734690781073255E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.8820079613111105E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 4.9075432715786071E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0786100816153628E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9494916898641357E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2487815414905512E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.1103345149391437E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.3525762971062818E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5970220595671343E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6807133716222342E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0460855021220414E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5702035178832841E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2113700147453610E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 9.3927950384320447E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.3181389851240120E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.7275795451561251E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5016695222166447E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5519751366952512E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8126782173898413E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2345257697398146E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7804558731238096E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4224235972193355E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1390883491668724E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.1412140434954381E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.3496151227203654E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.9189536018022793E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7737456844165749E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8550561003436457E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1166677958438527E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5221893267257656E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0428583229481490E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6558640651975765E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3430595088292918E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0899673289488376E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.8500858852480491E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.1890173725108752E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.8419187798364192E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7488070531453985E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8613437580714560E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1405207312484862E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5548216153747916E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0787563026480882E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6916892786600357E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3769017670473005E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1208388805972191E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.1250432210365773E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.4297244245791205E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0499483978126989E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.9268334523233648E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0125251121736483E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2681222728037085E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6619940363126204E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1684130824262127E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7664479434742475E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4390706293276878E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1724234139087741E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.5522748599918827E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.7830231148823259E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.3417215923067261E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.1675469459055989E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2109262743394993E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4315131847151292E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7964727200568973E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2790347387058318E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8573966809043441E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5138225117894422E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2338325916516624E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0056740995523228E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.1971851528805928E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6817740229652145E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.4466198218250383E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4400227938723447E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6194591768179407E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9506808107981897E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4054824798724894E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9611112733741720E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5989376489500273E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3036161039536864E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0628775637400167E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.6663010101517557E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.0660921558385326E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.7623461557909650E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.6981307733062749E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8315572936653552E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1244784537420855E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5479618415147343E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0775492437508092E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6945223002551302E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3818834965206861E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1271539257506902E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.1882057517977955E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.4977801745035322E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.1121108174688743E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.9840132021472527E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 4.0749625895841746E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3170133306725802E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7113866707395573E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2044588376957108E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7975620991705910E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 100
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4660495040175192E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 101
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1954881529163686E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 102
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.7144514654701197E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 87.000000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 20.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 123.00000000000000
|
|
Time for GETMDF = 123.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.767537235066232 2.4129297210731311 17.809782649035924 5.5517154278530780
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.8053912593467443 LUMO= -3.9552560366809097
|
|
EGAP= 1.8501352226658345
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 16
|
|
KON = 0 ...
|
|
Time get H 16.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5333805648860777E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.6241752464352182E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0970372584363552E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.9066106711702631E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5372342830056738E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6739946099912917E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1241995219881673E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.6965694793873496E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.3764649065235481E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8324642069631487E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7856423413274989E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1130768888599771E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6427182030409604E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2827536661175198E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0058505624899183E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.9178061904716657E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.2549778739096062E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.9575222736408797E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.9408762926407270E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1411324045160782E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5097326694534239E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0095850516876901E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6122079693148272E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2956208536585301E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0427780202104664E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.4039988783590758E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.7809611663527392E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.4770419258831637E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4278781693440905E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5825447012305389E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9006226878180996E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3499412888927651E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9048293363743696E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5447552905722972E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2532647389873475E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0171468379782667E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.2577788740323399E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.7060248387651455E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.4472228894208996E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4256888431792873E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5964308531255540E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9230647446976121E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3761459622129166E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9318300747972472E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5707965195232987E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2773827962053730E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0388862936583365E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.4500054287062198E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.8736079161801911E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5917604657729214E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5493140476970950E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.7014766696152890E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0118531890721556E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4508753804219907E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9945060159010097E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6232128752236008E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3211157168235843E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0753001600249945E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.7527045611324183E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.1248862365536070E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.8001065061930035E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7218765564238652E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8442887762002442E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1299586256139378E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5484787613549997E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0751226292858860E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6897659937953335E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3760379502514297E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1206039429723091E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.1263308021893863E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.4329153942898074E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0539151469640728E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.9310311389660910E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0165692993809898E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2719005282899616E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6653435014623028E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1713597586625610E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7689738562864932E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4412404603092455E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1742762318078803E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.5671137678721152E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.7952977406425816E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.3529514982008095E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.1764370567752849E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2176484527089997E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4384162184153411E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8014479624971500E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2832735702138507E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8615331498494925E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5171863765317539E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2363332579923281E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0078049506034858E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.2134299361769081E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6924243924404436E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.4606319466188324E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4467762805311395E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6266545322405364E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9558577807620168E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4146240562572530E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 100
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9767520953450912E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 101
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6070478281449141E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 102
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3108403251749223E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 103
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0668133043623129E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 104
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.7041485130612273E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 88.000000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 19.000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
Time for GETMDF 124.00000000000000
|
|
Time for GETMDF = 124.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.852214018356442 2.4495035839482422 17.782117099998853 5.5493287827011564
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.7994910867822735 LUMO= -3.9500394540839707
|
|
EGAP= 1.8494516326983028
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 17
|
|
KON = 0 ...
|
|
Time get H 15.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6526505443531292E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0472521076578811E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.7115334838678820E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.3594199407641643E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8761631258169551E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9312222529166423E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3217631317439249E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.2292470317145714E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.5753580630834030E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7765519258446965E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5330535267874552E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6558701705470256E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0246349438535205E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5617370546117115E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2163993233871295E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.5483987999855913E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.5416252574678211E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.9853803468845612E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7679777638309773E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8090184197869803E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0495174303757366E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4454469682355651E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9634414512248455E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5778869386640082E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2689087828254841E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0209514381021023E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.2175570241815876E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6160797973502383E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.3493642238056083E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.3290042103238946E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5054153431079982E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8400399887384964E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3020502081250171E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8667489288803907E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5143155626118343E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2288180049058184E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.9743187609302453E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.0982160055587116E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.5764833434567294E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.3417773437924865E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.3396671167705847E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5261251885021494E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8655165618118872E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3289819395255762E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8931380740827564E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5390299101802896E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2512862490599019E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0174377584881711E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.2736648088221898E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.7285951144135936E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.4724955900198324E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4512193597689986E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6207925435682853E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9454944150408835E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3963019013528708E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9496319003664553E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5863192981413476E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2907880209134248E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0503761416202906E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.5478956135531803E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.9566300497925226E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.6619061661322689E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.6084004390323230E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.7511227457542873E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0534839101648004E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4857230718211554E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0236395892325731E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6475396602544379E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3414056532212726E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0922125426304774E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.8936136233286334E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.2422268182492644E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.8977367434209782E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8031245647450760E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.9117298289426117E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1860070137668117E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5950697146726043E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1137747108213034E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7218615422365247E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4027012884554324E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1427092605487132E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.3096752529220339E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.5851880332322708E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.1809668494561265E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.0356940839435538E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.1031178454886685E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3440028524012178E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7256086276850056E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2205570715527756E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8097634502112214E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4756418309502806E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2023715356690445E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.7961638800825313E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.9865003499435261E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.5124572401487058E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.3137494404609242E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.3223202794706594E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5279557053513599E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8745894553594553E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 100
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3435697826812429E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 101
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9083623570281816E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 102
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5561996136170819E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 103
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2803091919977305E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 104
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0386136395368339E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 105
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.4277029799295633E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 90.000000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 20.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 125.00000000000000
|
|
Time for GETMDF = 126.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -29.940765794365934 2.4879538048801799 17.753253468006957 5.5467847179593992
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.7933047762763641 LUMO= -3.9445703887990522
|
|
EGAP= 1.8487343874773119
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 18
|
|
KON = 0 ...
|
|
Time get H 15.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6220076416131990E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0359992809599206E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.7017460645424354E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4002593676741864E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9384517457204939E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9991506103538281E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3872231323923678E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.8216879489854136E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.0922085952918046E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2170845908428021E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.9027646915790193E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9628567317208088E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2776357820575299E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7691329286928514E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3857547699180905E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0927433725149704E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.6622368644428960E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.8946130323821464E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5048755110975733E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4057483945314502E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.5324425015303973E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8360912648794923E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2793299610857076E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8332596424031067E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4753191383887199E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1877628629530790E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.5655047829268369E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.7052232005936361E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.2077713143260382E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.0019601733897190E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0307404058914642E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2483245204772970E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6179222623046172E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1099478701991359E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7005946730819232E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3706974975047359E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1048226791210425E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.9053862950549956E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.1783004695902264E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.7908037509601940E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7046542162032523E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8228174725762898E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1067077121971209E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5250674595689304E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0525646216018600E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6686607828830802E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3566986101221090E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1031633806446450E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.9708806605415248E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.2956984564775951E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.9338076674464446E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8265103136380105E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.9261309203730832E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1939427214133786E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5984774554288492E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1141694173110182E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7202394952953171E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3997966341605661E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1391168452945521E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.2703859033704816E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.5449000380700681E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.1409314300320261E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.9985130479157647E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0688591385062978E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3122905529481272E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6965569777104292E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1953990847478622E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7874924873595432E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 1.4554435434632751E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1851494230441517E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.6510677227712449E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.8595963071137476E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.4010063915986848E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2133475314519728E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2463033089745750E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4588032438165328E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8174818034187865E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2953128286928859E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8698798065486244E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5233969641315070E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2412049166243833E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0113676562895080E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.2405526846685007E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.7158167915692957E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.4722226749959191E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4610648508580653E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6349367960042400E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9624747099887827E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4141355581264179E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9682588892067088E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6041945549716274E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3078871319294194E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0667133842900967E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.6958218403765386E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.0858874323675991E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.7848170698093782E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7059023344786510E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8409275759931916E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1292746172084662E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 100
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5588420271560608E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 101
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0818902157770935E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 102
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6979750938617144E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 103
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3901102491331585E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 104
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1295409052536343E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 105
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.2292840037089263E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 88.000000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 19.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 122.00000000000000
|
|
Time for GETMDF = 122.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.033153837121802 2.5282882188005411 17.723212561532240 5.5440781335168730
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.7868326836069377 LUMO= -3.9388489335163421
|
|
EGAP= 1.8479837500905956
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 19
|
|
KON = 0 ...
|
|
Time get H 15.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4452306164462136E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.3028051595749339E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0722843244838121E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0277989734323061E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7200052979032829E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 1.8726573259049140E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3153445381703932E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.4249150174108287E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.8833316176908355E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.1162013369743242E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8625610177267511E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9555541567827248E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2871237282817702E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7862342465302383E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4053833079064049E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1122028101140380E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.8419374772330528E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.0539715707029771E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.6426691488198344E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5229304526994696E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6309725763628009E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9182845435071769E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3475100939363003E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8895866805257455E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5217163635616870E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2258977509338465E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.8784377395855216E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.9617032071599425E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.4177890204408783E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.1738105864007622E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.1712819325301354E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3632105156389258E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7118024037431354E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1866400485848203E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7632298399128388E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4218409196686821E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1465745997085719E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.2461755052397621E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.4564156826717465E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0132069679141864E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8494259252684913E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.9109552818494819E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1541618183972275E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5438647921482982E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0516977228268729E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6547878534112215E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3392848963178494E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0891866719653365E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.8587085556035561E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.2056839495182601E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.8615852061016938E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7685756010551472E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8796691081977031E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1566910307923024E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5686212490327875E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0902470865280520E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7010787889404355E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3844571045140697E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1268392552388207E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.1721759076790477E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.4663762950066825E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0781883970406625E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.9484035757885181E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.0288561375945164E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2803735283692959E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6711083345176689E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1751325185448422E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7713506217376107E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4426124739230772E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1749403672212111E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.5700058988512637E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.7953066224267786E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.3500205094157991E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.1729842631687006E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2143255551962966E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4336200549489604E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.7976876371127446E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2795987320023414E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8575452287450389E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5137302522560958E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2335665822149622E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0053990973091231E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.1944118157650792E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6800565079461194E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.4443782815383202E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4377279628804445E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6178282591947664E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9505620169345548E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.4045987423448878E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9610646440071378E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5984213952435766E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3039125335012614E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0624945367965211E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.6690654654830723E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.0711214661400845E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.7618354531996374E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7054582452688010E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8368197508020785E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1332714200971168E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 100
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5520696667058473E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 101
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0842216841288064E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 102
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6948664693927640E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 103
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3872236692691331E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 104
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1330936189324348E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 105
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.2359453418566773E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 86.000000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 21.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 122.00000000000000
|
|
Time for GETMDF = 122.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.129336740080504 2.5705144232148416 17.692016332465844 5.5412037691306244
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.7800752497006238 LUMO= -3.9328752484988860
|
|
EGAP= 1.8472000012017378
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 3.3065450413333028E-016 5.3999978502135448 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
LIBCALLS 20
|
|
KON = 0 ...
|
|
Time get H 15.000000000000000
|
|
XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
|
|
Doing XBO ...
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1387614565108395E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.3988203278099185E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8812195788485724E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2763204154802050E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2408954968884398E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5633437176996168E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1126974720780947E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.0749151223957760E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.9673200422705186E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4824535678578137E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4153236394840469E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6337566802991930E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0513186982418219E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6105593461035461E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2725935514845688E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0105835647000738E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.0562923287619270E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.4415141086238137E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.1620616199121727E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.1438321286557667E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.3307434443852202E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6797854630888907E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1576067794404352E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7381118831982789E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4007352641343118E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1291776556676680E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.1046423134066856E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.3423170234843127E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.9218143697581382E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.7765524289200556E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.8530333297259745E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.1082255298464645E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5074883713838148E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0229194128695838E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6320338933617506E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3167071912789652E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0623258830388949E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.5710559005747200E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.9154220816436407E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.5797001974333682E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.5020565808684410E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6326137564657301E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9311359250883129E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3651651925860051E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9085174307598152E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5400693231804041E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2427800322178939E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0029018282509128E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.0934395185749963E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.5315854724801170E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2712704423640844E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2542541489609675E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4601156273517120E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8159811926720124E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.2919243503061182E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8655272326917327E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5185640189763205E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2362139090171809E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0064296618317314E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.1941093910131713E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.6718813807042920E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.4327867760051163E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.4240952012941648E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.6029206285093096E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.9343439900131330E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3899804357796484E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.9467173428822093E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5857674062758065E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2918230929415131E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0524278115653374E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.5744289446409994E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.9862970963896487E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.6925808511465448E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.6387971242012327E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.7802383445750820E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.0807989492842580E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.5108781720462048E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.0465473760111763E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.6681378500749133E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.3598089321220641E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1085510287500711E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.0375817940469005E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.3680062051550976E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.0075056040886921E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.8983594957974219E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.9939607177075231E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.2569946739613442E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.6561863819551945E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.1664114946418067E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.7664980589415791E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.4414691662523182E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.1755041384731157E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 9.5889962636874770E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 7.8207440523669902E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 6.3860028376439004E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 5.2050586063501214E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 4.2466030691912238E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 3.4657832159723512E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.8368418725222000E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 100
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 2.3094859358252506E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 101
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.8796075806903900E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 102
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.5413226250871048E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 103
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 0.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.2572165530855273E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 104
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0201839373280563E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 105
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 8.2966966630237948E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 87.000000000000000
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 20.000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
Time for GETMDF 122.00000000000000
|
|
Time for GETMDF = 122.00000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -30.229270313268373 2.6146396994579257 17.659687892461083 5.5381562157147517
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -5.7730330095148288 LUMO= -3.9266495698409383
|
|
EGAP= 1.8463834396738905
|