3210 lines
164 KiB
Groff
3210 lines
164 KiB
Groff
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# WARNING: variable JOBNAME= is missing. I will use a default value instead ...
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# WARNING: variable COORDSFILE= is missing. I will use a default value instead ...
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# WARNING: variable OUTFILE= is missing. I will use a default value instead ...
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# WARNING: variable VERBOSE= is missing. I will use a default value instead ...
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# WARNING: variable MIXER= is missing. I will use a default value instead ...
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# WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
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# WARNING: variable FREEZE= is missing. I will use a default value instead ...
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# WARNING: variable xControl= is missing. I will use a default value instead ...
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# WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ...
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# WARNING: variable PLUSDON= is missing. I will use a default value instead ...
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# WARNING: variable GRAPHON= is missing. I will use a default value instead ...
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# WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ...
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# WARNING: variable KERNELTOL= is missing. I will use a default value instead ...
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# WARNING: variable S_DFTB_U= is missing. I will use a default value instead ...
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# WARNING: variable P_DFTB_U= is missing. I will use a default value instead ...
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# WARNING: variable D_DFTB_U= is missing. I will use a default value instead ...
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# WARNING: variable F_DFTB_U= is missing. I will use a default value instead ...
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# WARNING: variable MAGNETIC= is missing. I will use a default value instead ...
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# WARNING: variable LIBINIT= is missing. I will use a default value instead ...
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# WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ...
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# WARNING: variable DOKERNEL= is missing. I will use a default value instead ...
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# WARNING: variable DFTBU= is missing. I will use a default value instead ...
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# WARNING: variable FAILSAFE= is missing. I will use a default value instead ...
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# WARNING: variable READKERNEL= is missing. I will use a default value instead ...
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# WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ...
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############### PARAMETERS USED FOR THIS RUN ################
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# CONTROL{
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# XCONTROL= 1
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# DEBUGON= 0
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# FERMIM= 6
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# CGORLIB= 1
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# NORECS= 5
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# ENTROPYKIND= 1
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# PPOTON= 2
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# VDWON= 0
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# SPINON= 0
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# ELECTRO= 1
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# ELECMETH= 0
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# MAXSCF= 250
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# MINSP2ITER= 22
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# FULLQCONV= 1
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# QITER= 0
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# ORDERNMOL= 0
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# SPARSEON= 0
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# THRESHOLDON= 1
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# FILLINSTOP= 100
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# BLKSZ= 4
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# MSPARSE= 3000
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# LCNON= 0
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# LCNITER= 4
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# RELAX= 0
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# MAXITER= 100
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# MDON= 1
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# PBCON= 1
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# RESTART= 0
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# CHARGE= 0
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# XBO= 1
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# XBODISON= 1
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# XBODISORDER= 5
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# NGPU= 2
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# KON= 0
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# COMPFORCE= 1
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# DOSFIT= 0
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# INTS2FIT= 1
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# NFITSTEP= 5000
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# QFIT= 0
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# PPFITON= 0
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# ALLFITON= 0
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# PPSTEP= 500
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# BISTEP= 500
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# PP2FIT= 2
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# BINT2FIT= 6
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# PPNMOL= 10
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# PPNGEOM= 200
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# PARREP= 0
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# VERBOSE= 1
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# MIXER= 0
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# RESTARTLIB= 0
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# FREEZE= 0
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# xControl= -1
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# KERNELSCHEME= 0
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# PLUSDON= 0
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# GRAPHON= 0
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# GRAPH_NPARTS= 4
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# CGTOL= 9.9999999999999995E-007
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# KBT= 1.0000000000000000
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# SPINTOL= 1.0000000000000000E-004
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# ELEC_ETOL= 1.0000000000000000E-003
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# ELEC_QTOL= 9.9999999999999998E-013
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# COULACC= 9.9999999999999995E-007
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# COULCUT= -500.00000000000000
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# COULR1= 500.00000000000000
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# BREAKTOL= 9.9999999999999998E-013
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# QMIX= 5.0000000000000003E-002
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# SPINMIX= 0.25000000000000000
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# MDMIX= 0.25000000000000000
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# NUMTHRESH= 9.9999999999999995E-007
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# CHTOL= 1.0000000000000000E-002
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# SKIN= 1.0000000000000000
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# RLXFTOL= 1.0000000000000000E-003
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# BETA= 1000.0000000000000
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# MCSIGMA= 0.20000000000000001
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# PPBETA= 1000.0000000000000
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# PPSIGMA= 1.0000000000000000E-002
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# ER= 1.0000000000000000
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# KERNELTOL= 0.10000000149011612
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# S_DFTB_U= 0.0000000000000000
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# P_DFTB_U= 0.0000000000000000
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# D_DFTB_U= 0.0000000000000000
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# F_DFTB_U= 0.0000000000000000
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# MAGNETIC= 0.0000000000000000
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# JOBNAME=MyJob
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# BASISTYPE=NONORTHO
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# SP2CONV=REL
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# RELAXTYPE=SD
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# PARAMPATH=./
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# COORDSFILE=./bl/inputblock.dat
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# SCLTYPE=TABLE
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# OUTFILE=log.latte
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# LIBINIT= F
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# STOPATMAXSCF= F
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# DOKERNEL= F
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# DFTBU= F
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# FAILSAFE= F
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# READKERNEL= F
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# SAVEKERNEL= F
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# }
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# The log file for latte_lib
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# LATTE started at : 11:20 on 9/ 8/2022
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Lattice vectors:
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a= 16.199993550640635 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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238.05078000000000
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15.994915000000001
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15.994915000000001
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238.05078000000000
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15.994915000000001
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15.994915000000001
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238.05078000000000
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15.994915000000001
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15.994915000000001
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#FYI: d or f orbitals detected so we're using the
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#slower, general SK expansions
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COORDINATE LATTE JUST BEFORE ATOM 4 2.6999989251067720 1.6532725206666514E-016 2.6999989251067724
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Reading ppots from file (if PPOTON >= 1) ...
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Getting rho0 ...
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Number of orbitals 63.0000000
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Number of occupied orbitals 27.000000000000000
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Number of electrons 54.000000000000000
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End of INITIALIZATION
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Inside MDON= 1 and RELAXME= 0 ...
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Allocating nonorthogonal arrays ...
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Allocating XLBO arrays ...
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Allocating COULOMB arrays ...
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Starting timers ...
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Setting up TBMD ...
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# WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
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# WARNING: variable DUMMY= is missing. I will use a default value instead ...
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############### PARAMETERS USED FOR THIS RUN ################
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# MDCONTROL{
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# MAXITER= 2000
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# UDNEIGH= 1
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# DUMPFREQ= 250
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# RSFREQ= 500
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# WRTFREQ= 1
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# TOINITTEMP5= 1
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# THERMPER= 500
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# THERMRUN= 50000
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# NVTON= 0
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# NPTON= 0
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# AVEPER= 1000
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# SEED= 54
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# SHOCKON= 0
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# SHOCKSTART= 100000
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# SHOCKDIR= 1
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# MDADAPT= 0
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# GETHUG= 0
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# RSLEVEL= 0
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# DT= 0.50000000000000000
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# TEMPERATURE= 1.0000000000000000E-010
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# FRICTION= 1000.0000000000000
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# PTARGET= 0.0000000000000000
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# UPARTICLE= 500.00000000000000
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# USHOCK= -4590.0000000000000
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# C0= 1300.0000000000000
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# E0= -795.72500000000002
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# V0= 896.98486400000002
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# P0= 8.3149000000000001E-002
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# RNDIST=GAUSSIAN
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# SEEDINIT=UNIFORM
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# NPTTYPE=ISO
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# DUMMY= F
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# }
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Getting MD forces ...
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KON = 0 ...
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#WARNING! Eigenvalue of S < 0!
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Time get H 17.000000000000000
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Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
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Doing QCONSISTENCY ...
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Time to getrho 1.0000000000000000
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In GETDELTAQ ...
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Time getdeltaq 2.0000000000000000
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SCF ITER = 1
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
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Time to getrho 2.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
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Time getdeltaq 2.0000000000000000
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SCF error (MAXDQ) = 12.453881198982037 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 2.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
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Time getdeltaq 2.0000000000000000
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SCF error (MAXDQ) = 7.4449478387232384 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 3
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
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Time to getrho 2.0000000000000000
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Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
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Time getdeltaq 2.0000000000000000
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SCF error (MAXDQ) = 4.4257439629866226 SCF Tol = 9.9999999999999998E-013
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SCF ITER = 4
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
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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 2.0000000000000000
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SCF error (MAXDQ) = 3.4373812631088310 SCF Tol = 9.9999999999999998E-013
|
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SCF ITER = 5
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.7765075426718644 SCF Tol = 9.9999999999999998E-013
|
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SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.2135002498358158 SCF Tol = 9.9999999999999998E-013
|
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SCF ITER = 7
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Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.7695632875921583 SCF Tol = 9.9999999999999998E-013
|
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SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.4236823197329458 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.1530472733118919 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.93951071024846100 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
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SCF error (MAXDQ) = 0.76953176167774306 SCF Tol = 9.9999999999999998E-013
|
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SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
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Time getdeltaq 3.0000000000000000
|
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SCF error (MAXDQ) = 0.63311642948136249 SCF Tol = 9.9999999999999998E-013
|
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SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.52284739800170921 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.43315879508242006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 0.35982183942259538 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 0.29958409661603325 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.24991543258704518 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.20882725332514673 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.17474223254625487 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.14639914162015466 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.12278237774130440 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 0.10306909864181946 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 8.6589077354675359E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 7.2793868884668989E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.1232881392002225E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.1534629503836360E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.3391921798902278E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.6550067072261605E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.0797419920219449E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.5957755574853136E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.1884086959373272E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.8453627331180167E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.5563669024492688E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.3128199207496083E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.1075111783004576E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.3439038141400754E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.8837674441853967E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.6520058725159092E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.6127157508907288E-003 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 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.7356892742838053E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.9954979193990159E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.3707267286970932E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.8433336251592056E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.3981127627077381E-003 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 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.0222445851365567E-003 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 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.7049182606900803E-003 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 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.4370146066988720E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.2108396318577519E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.0199004776085818E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 8.5871690898708941E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.2266263674780618E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.0783169033507001E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.1092584302381283E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.2915973794488416E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.6018090626210864E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.0200232060972887E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.5294550392174209E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.1159253019442659E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.7674551994395493E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 1.4739245151207392E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 1.2267830042955730E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
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) = 1.0188067155136871E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.4389221305380957E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.1864648566742915E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.0350922078809006E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.8505654880323128E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.6408992216392413E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.6004236545190729E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.5173758591673412E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.3919682990419844E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.2335201138362670E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.0497743291486614E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.8471474335973781E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.6309402729003430E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.4055161715814712E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.1744513658590350E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.9406619724367005E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.7065111610299368E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.4738995423297965E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 4.0000000000000000
|
|
SCF error (MAXDQ) = 5.2443413870562061E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.0190288682583351E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.7988861694769902E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.5846150389827756E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.3767331123212294E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.1756061272546496E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.9814749858813059E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.7944784643362262E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.6146722369401196E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.4420448191463393E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.2765308852544806E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.1180223822091513E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.9663777979638262E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.8214298581019648E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.6829919045456840E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.5508631784743052E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.4248331661702593E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.3046851650665445E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.1901992012129945E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.0811543907650609E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 100
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.9773308422177394E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 101
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.8785111875585514E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 102
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.7844817764123277E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 103
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.6950336192755877E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 104
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.6099631001131876E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 105
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.5290725066230415E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 106
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.4521704201131413E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 107
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.3790719611606050E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 108
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.3095989551459297E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 109
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.2435799994325869E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 110
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.1808504679855503E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 111
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.1212524671178059E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 112
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.0646347353704400E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 113
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.0108525288043957E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 114
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.5976746039561078E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 115
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.1124733352376808E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 116
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.6516594898222721E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 117
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.2140291980392632E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 118
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.7984345839832159E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 119
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.4037817379135618E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 120
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.0290286166008187E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 121
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.6731829896360395E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 122
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.3353003633137561E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 123
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.0144819616914091E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 124
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.7098727314075504E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 125
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.4206594511940764E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 126
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.1460687672255645E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 127
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.8853654465164098E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 128
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.6378506133315511E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 129
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.4028599934797796E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 130
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.1797623373529547E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 131
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.9679578174300900E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 132
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.7668765738851917E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 133
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.5759771708221422E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 134
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.3947453328408983E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 135
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.2226925265055328E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 136
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 3.0593547594159887E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 137
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.9042913608501308E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 138
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.7570838003754261E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 139
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.6173346360236494E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 140
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.4846664407052188E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 141
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.3587208402009452E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 142
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.2391574816538196E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 143
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.1256532632962788E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 144
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.0179013390242417E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 145
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.9156103753248388E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 146
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 1.8185038088702754E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 147
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.7263189949767721E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 148
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.6388066271799673E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 149
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.5557299506419042E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 150
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.4768642350171390E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 151
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.4019961275257842E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 152
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.3309230428859564E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 153
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 1.2634526579402561E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 154
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.1994023928485475E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 155
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.1385989487910919E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 156
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.0808777419768489E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 157
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.0260825514807337E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 158
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 9.7406508969832828E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 159
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.2468456103222962E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 160
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.7780729718378581E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 161
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.3330642075551964E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 162
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.9106147543583916E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 163
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.5095811469250151E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 164
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 7.1288776493094730E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 165
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 6.7674739367973302E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 166
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.4243913533434949E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 167
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.0987014560698327E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 168
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.7895223459780709E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 169
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.4960172912732475E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 170
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.2173915310316232E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 171
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.9528907819507140E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 172
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.7017990023601186E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 173
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.4634365237161688E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 174
|
|
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) = 4.2371579933586645E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 175
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.0223507935532865E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 176
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.8184333783775060E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 177
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.6248538182181989E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 178
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.4410878779755905E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 179
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.2666381821755408E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 180
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.1010322965041581E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 181
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.9438219384392283E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 182
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.7945815606056357E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 183
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.6529070784597764E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 184
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.5184149354817720E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 185
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 2.3907409607559771E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 186
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.2695396351135599E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 187
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.1544826900310454E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 188
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.0452587201624794E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 189
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.9415719376691953E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 190
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.8431416404229850E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 191
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.7497014515033271E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 192
|
|
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) = 1.6609983333193412E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 193
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 1.5767919991915846E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 194
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.4968546990790088E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 195
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.4209698906419987E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 196
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.3489321404325239E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 197
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.2805463478482437E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 198
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 1.2156276019137380E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 199
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.1539998878706825E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 200
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.0954965357079516E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 201
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.0399591099385930E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 202
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.8723707098180569E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 203
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.3718799054620661E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 204
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.8967609390699920E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 205
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 8.4457291715800409E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 206
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.0175632355405924E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 207
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.6111021596325656E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 208
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.2252496874369854E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 209
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.8589557367104703E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 210
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.5112337632733386E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 211
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.1811386342647268E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 212
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.8677784076088813E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 213
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.5703039625321082E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 214
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.2879112533155137E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 215
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.0198340928453433E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 216
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 4.7653476387132798E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 217
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.5237626200567149E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 218
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.2944259925903339E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 219
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.0767141329389744E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 220
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.8700400772917476E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 221
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.6738445174933076E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 222
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.4875948906609722E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 223
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.3107863339765231E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 224
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.1429420510598050E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 225
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.9836066506305770E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 226
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.8323490552928376E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 227
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.6887606474623738E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 228
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 2.5524506064300567E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 229
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 2.4230507822409209E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 230
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.3002108662240062E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 231
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.1835990016150220E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 232
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.0728991190210877E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 233
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.9678121243593694E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 234
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.8680518576452698E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 235
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.7733473467451688E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 236
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.6834458160808197E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 237
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.5981018175459383E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 238
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.5170839251510415E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 239
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.4401729808710684E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 240
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.3671631493572534E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 241
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.2978526031659499E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 242
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.2320562681189529E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 243
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 1.1695958312962773E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 244
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 1.1103007402368803E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 245
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.0540132322489626E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 246
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.0005781758692933E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 247
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.4985328491503651E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 248
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 1.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.0169961497466034E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 249
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.5598722554536266E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 250
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.1259224904428606E-009 SCF Tol = 9.9999999999999998E-013
|
|
# WARNING - the SCF procedure has not converged
|
|
# to the tolerances defined in TBparam/control.in
|
|
# Continuing anyway, but be very careful...
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 3264.0000000000000
|
|
Doing XBO ...
|
|
RESIDUE= 0.98244053480015747
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 24.000000000000000
|
|
Time getdeltaq 4.0000000000000000
|
|
Time for GETMDF 3309.0000000000000
|
|
LIBCALLS 0
|
|
Time for GETMDF = 0.0000000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -47.023784222402710 4.6131731895515546 26.932297894541616 8.8128005003688745
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -7.4093576649023412 LUMO= -5.8071188897935277
|
|
EGAP= 1.6022387751088134
|
|
|
|
# WARNING: variable JOBNAME= is missing. I will use a default value instead ...
|
|
# WARNING: variable COORDSFILE= is missing. I will use a default value instead ...
|
|
# WARNING: variable OUTFILE= is missing. I will use a default value instead ...
|
|
# WARNING: variable VERBOSE= is missing. I will use a default value instead ...
|
|
# WARNING: variable MIXER= is missing. I will use a default value instead ...
|
|
# WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
|
|
# WARNING: variable FREEZE= is missing. I will use a default value instead ...
|
|
# WARNING: variable xControl= is missing. I will use a default value instead ...
|
|
# WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ...
|
|
# WARNING: variable PLUSDON= is missing. I will use a default value instead ...
|
|
# WARNING: variable GRAPHON= is missing. I will use a default value instead ...
|
|
# WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ...
|
|
# WARNING: variable KERNELTOL= is missing. I will use a default value instead ...
|
|
# WARNING: variable S_DFTB_U= is missing. I will use a default value instead ...
|
|
# WARNING: variable P_DFTB_U= is missing. I will use a default value instead ...
|
|
# WARNING: variable D_DFTB_U= is missing. I will use a default value instead ...
|
|
# WARNING: variable F_DFTB_U= is missing. I will use a default value instead ...
|
|
# WARNING: variable MAGNETIC= is missing. I will use a default value instead ...
|
|
# WARNING: variable LIBINIT= is missing. I will use a default value instead ...
|
|
# WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ...
|
|
# WARNING: variable DOKERNEL= is missing. I will use a default value instead ...
|
|
# WARNING: variable DFTBU= is missing. I will use a default value instead ...
|
|
# WARNING: variable FAILSAFE= is missing. I will use a default value instead ...
|
|
# WARNING: variable READKERNEL= is missing. I will use a default value instead ...
|
|
# WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ...
|
|
|
|
|
|
############### PARAMETERS USED FOR THIS RUN ################
|
|
# CONTROL{
|
|
# XCONTROL= 1
|
|
# DEBUGON= 0
|
|
# FERMIM= 6
|
|
# CGORLIB= 1
|
|
# NORECS= 5
|
|
# ENTROPYKIND= 1
|
|
# PPOTON= 2
|
|
# VDWON= 0
|
|
# SPINON= 0
|
|
# ELECTRO= 1
|
|
# ELECMETH= 0
|
|
# MAXSCF= 250
|
|
# MINSP2ITER= 22
|
|
# FULLQCONV= 1
|
|
# QITER= 0
|
|
# ORDERNMOL= 0
|
|
# SPARSEON= 0
|
|
# THRESHOLDON= 1
|
|
# FILLINSTOP= 100
|
|
# BLKSZ= 4
|
|
# MSPARSE= 3000
|
|
# LCNON= 0
|
|
# LCNITER= 4
|
|
# RELAX= 0
|
|
# MAXITER= 100
|
|
# MDON= 1
|
|
# PBCON= 1
|
|
# RESTART= 0
|
|
# CHARGE= 0
|
|
# XBO= 1
|
|
# XBODISON= 1
|
|
# XBODISORDER= 5
|
|
# NGPU= 2
|
|
# KON= 0
|
|
# COMPFORCE= 1
|
|
# DOSFIT= 0
|
|
# INTS2FIT= 1
|
|
# NFITSTEP= 5000
|
|
# QFIT= 0
|
|
# PPFITON= 0
|
|
# ALLFITON= 0
|
|
# PPSTEP= 500
|
|
# BISTEP= 500
|
|
# PP2FIT= 2
|
|
# BINT2FIT= 6
|
|
# PPNMOL= 10
|
|
# PPNGEOM= 200
|
|
# PARREP= 0
|
|
# VERBOSE= 1
|
|
# MIXER= 0
|
|
# RESTARTLIB= 0
|
|
# FREEZE= 0
|
|
# xControl= -1
|
|
# KERNELSCHEME= 0
|
|
# PLUSDON= 0
|
|
# GRAPHON= 0
|
|
# GRAPH_NPARTS= 4
|
|
# CGTOL= 9.9999999999999995E-007
|
|
# KBT= 1.0000000000000000
|
|
# SPINTOL= 1.0000000000000000E-004
|
|
# ELEC_ETOL= 1.0000000000000000E-003
|
|
# ELEC_QTOL= 9.9999999999999998E-013
|
|
# COULACC= 9.9999999999999995E-007
|
|
# COULCUT= -500.00000000000000
|
|
# COULR1= 500.00000000000000
|
|
# BREAKTOL= 9.9999999999999998E-013
|
|
# QMIX= 5.0000000000000003E-002
|
|
# SPINMIX= 0.25000000000000000
|
|
# MDMIX= 0.25000000000000000
|
|
# NUMTHRESH= 9.9999999999999995E-007
|
|
# CHTOL= 1.0000000000000000E-002
|
|
# SKIN= 1.0000000000000000
|
|
# RLXFTOL= 1.0000000000000000E-003
|
|
# BETA= 1000.0000000000000
|
|
# MCSIGMA= 0.20000000000000001
|
|
# PPBETA= 1000.0000000000000
|
|
# PPSIGMA= 1.0000000000000000E-002
|
|
# ER= 1.0000000000000000
|
|
# KERNELTOL= 0.10000000149011612
|
|
# S_DFTB_U= 0.0000000000000000
|
|
# P_DFTB_U= 0.0000000000000000
|
|
# D_DFTB_U= 0.0000000000000000
|
|
# F_DFTB_U= 0.0000000000000000
|
|
# MAGNETIC= 0.0000000000000000
|
|
# JOBNAME=MyJob
|
|
# BASISTYPE=NONORTHO
|
|
# SP2CONV=REL
|
|
# RELAXTYPE=SD
|
|
# PARAMPATH=./
|
|
# COORDSFILE=./bl/inputblock.dat
|
|
# SCLTYPE=TABLE
|
|
# OUTFILE=log.latte
|
|
# LIBINIT= F
|
|
# STOPATMAXSCF= F
|
|
# DOKERNEL= F
|
|
# DFTBU= F
|
|
# FAILSAFE= F
|
|
# READKERNEL= F
|
|
# SAVEKERNEL= F
|
|
# }
|
|
|
|
# The log file for latte_lib
|
|
|
|
# LATTE started at : 11:20 on 9/ 8/2022
|
|
Lattice vectors:
|
|
a= 10.799995700427090 0.0000000000000000 0.0000000000000000
|
|
b= 6.6130900826666056E-016 10.799995700427090 0.0000000000000000
|
|
c= 3.3065450413333028E-016 3.3065450413333028E-016 5.3999978502135448
|
|
|
|
238.05078000000000
|
|
15.994915000000001
|
|
15.994915000000001
|
|
238.05078000000000
|
|
15.994915000000001
|
|
15.994915000000001
|
|
238.05078000000000
|
|
15.994915000000001
|
|
15.994915000000001
|
|
238.05078000000000
|
|
15.994915000000001
|
|
15.994915000000001
|
|
#FYI: d or f orbitals detected so we're using the
|
|
#slower, general SK expansions
|
|
COORDINATE LATTE JUST BEFORE ATOM 4 5.3999978502135448 8.0999967753203173 2.6999989251067724
|
|
Reading ppots from file (if PPOTON >= 1) ...
|
|
Getting rho0 ...
|
|
|
|
Number of orbitals 84.0000000
|
|
Number of occupied orbitals 36.000000000000000
|
|
Number of electrons 72.000000000000000
|
|
|
|
End of INITIALIZATION
|
|
Inside MDON= 1 and RELAXME= 0 ...
|
|
Allocating nonorthogonal arrays ...
|
|
Allocating XLBO arrays ...
|
|
Allocating COULOMB arrays ...
|
|
Starting timers ...
|
|
Setting up TBMD ...
|
|
|
|
# WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
|
|
# WARNING: variable DUMMY= is missing. I will use a default value instead ...
|
|
|
|
|
|
############### PARAMETERS USED FOR THIS RUN ################
|
|
# MDCONTROL{
|
|
# MAXITER= 2000
|
|
# UDNEIGH= 1
|
|
# DUMPFREQ= 250
|
|
# RSFREQ= 500
|
|
# WRTFREQ= 1
|
|
# TOINITTEMP5= 1
|
|
# THERMPER= 500
|
|
# THERMRUN= 50000
|
|
# NVTON= 0
|
|
# NPTON= 0
|
|
# AVEPER= 1000
|
|
# SEED= 54
|
|
# SHOCKON= 0
|
|
# SHOCKSTART= 100000
|
|
# SHOCKDIR= 1
|
|
# MDADAPT= 0
|
|
# GETHUG= 0
|
|
# RSLEVEL= 0
|
|
# DT= 0.50000000000000000
|
|
# TEMPERATURE= 1.0000000000000000E-010
|
|
# FRICTION= 1000.0000000000000
|
|
# PTARGET= 0.0000000000000000
|
|
# UPARTICLE= 500.00000000000000
|
|
# USHOCK= -4590.0000000000000
|
|
# C0= 1300.0000000000000
|
|
# E0= -795.72500000000002
|
|
# V0= 896.98486400000002
|
|
# P0= 8.3149000000000001E-002
|
|
# RNDIST=GAUSSIAN
|
|
# SEEDINIT=UNIFORM
|
|
# NPTTYPE=ISO
|
|
# DUMMY= F
|
|
# }
|
|
|
|
Getting MD forces ...
|
|
KON = 0 ...
|
|
Time get H 14.000000000000000
|
|
Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN 0.0000000000000000
|
|
Doing QCONSISTENCY ...
|
|
Time to getrho 3.0000000000000000
|
|
In GETDELTAQ ...
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF ITER = 1
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 20.368074248021362 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 2
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 12.513350295972904 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 3
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 10.446431652343842 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 4
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.0531779884965102 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 5
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.7113220799851714 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 6
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.1078300025722663 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 7
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.1809136393264730 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 8
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.6101480403557502 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 9
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.2300058161158001 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 10
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.96258548749112216 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 11
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.76702173986956379 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 12
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.61981015851032528 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 13
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 4.0000000000000000
|
|
SCF error (MAXDQ) = 0.50647404547650132 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 14
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.41762944842406458 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 15
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.34694824562792315 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 16
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.29002491276008402 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 17
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.24370981790484136 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 18
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.20569943356355758 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 19
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.17427544040246135 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 20
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.14813369058330217 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 21
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 0.12626921781571987 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 22
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 0.10789718037454321 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 23
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.2397397367701917E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 24
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 7.9274709433721169E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 25
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.8130161850120219E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 26
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.8742889275676502E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 27
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.1183741853561004E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 28
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 4.4606018727666563E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 29
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.8880082294190821E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 30
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.3893964086581962E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 31
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.9550828341010527E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 32
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.5766827833547667E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 33
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.2469285823723983E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 34
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.9595149940235035E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 35
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 1.7089673624502089E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 36
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.4905288677610207E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 37
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.3000638873840509E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 38
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.1339749800873600E-002 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 39
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.8913143016911009E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 40
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.6280763230683899E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 41
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.5262987750734922E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 42
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.5653033022439189E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 43
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 5.7270717570879759E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 44
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.9959007305420133E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 45
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.3581017934027910E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 46
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 4.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.8017411872934836E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 47
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 4.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 3.3164136130040545E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 48
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.8930455295375079E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 49
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.5237240238078495E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 50
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.2015478595177607E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 51
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.9204977807620871E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 52
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.6753235439396219E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 53
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 1.4614454929123832E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 54
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 4.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.2748687848287421E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 55
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 4.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.1121086256262736E-003 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 56
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.7012509113580947E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 57
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 8.4626629687323263E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 58
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.3821884115299330E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 59
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 6.4396458689619518E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 60
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.6174296783184641E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 61
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.9001811123172700E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 62
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.2745015999889890E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 63
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.7287025676435714E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 64
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.2525872150501733E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 65
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.8372601477955062E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 66
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.4749613042451823E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 67
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.1589210748662602E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 68
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.8832339102448081E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 69
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.6427480550507134E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 70
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.4329693523285059E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 71
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.2499773205354447E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 72
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.0903519399951822E-004 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 73
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.5110977991419432E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 74
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.2964827574860678E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 75
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 7.2369711728748065E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 76
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.3127583971644974E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 77
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.5065682569410690E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 78
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.8033303020944551E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 79
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.1898982384713790E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 80
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 3.6548042899875455E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 81
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.1880449186671989E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 82
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.7808938961149110E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 83
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.4257392252868826E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 84
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.1159408903126398E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 85
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 1.8457067485266876E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 86
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.6099842856442947E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 87
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.4043661740736901E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 88
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.2250078947895204E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 89
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.0685558674450313E-005 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 90
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.3208477045525484E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 91
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.1304285560745981E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 92
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.0920423840270530E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 93
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.1862729447970111E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 94
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.3961835450033746E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 95
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.7070004557392409E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 96
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.1058366455626327E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 97
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.5814508868581285E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 98
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 3.1240375857333191E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 99
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.7250433852765710E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 100
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.3770073387385793E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 101
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.0734213104223187E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 102
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.8086083592994129E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 103
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.5776165548375687E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 104
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.3761263927269951E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 105
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 2.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.2003700474716439E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 106
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.0470608747814580E-006 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 107
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.1333200435972373E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 108
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.9668270080990311E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 109
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.9493159904343571E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 110
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.0617596675527352E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 111
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.2875602696289548E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 112
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.6122403618564789E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 113
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 4.0231710707328006E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 114
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.5093368178085171E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 115
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.0611286272463900E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 116
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.6701650213123429E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 117
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.3291346618048436E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 118
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.0316602500347614E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 119
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.7721788403424199E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 120
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.5458381164012991E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 121
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.3484053706935839E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 122
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.1761884821659407E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 123
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.0259668725698390E-007 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 124
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.9493138677454454E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 125
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.8063170816378147E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 126
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.8093008454006565E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 127
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.9396246365750471E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 128
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.1810210122127387E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 129
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 4.5193062181425603E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 130
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.9421046205134758E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 131
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.4386231306804405E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 132
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.9994448702552745E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 133
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.6163590960415206E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 134
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.2821997514022030E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 135
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.9907196446844466E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 136
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.7364669702146784E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 137
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.5146865095516659E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 138
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.3212321681166372E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 139
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.1524862508771605E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 140
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.0052910059954456E-008 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 141
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.7689577821237208E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 142
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 4.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.6490002109963484E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 143
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.6720790004026753E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 144
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.8199263186509143E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 145
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.0765983639067258E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 146
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.4282324473954304E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 147
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.8626543075181985E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 148
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.3693247081245659E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 149
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.9390010425345281E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 150
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.5636329725742257E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 151
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.2362030005496081E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 152
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.9505990156432063E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 153
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.7014676334525802E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 154
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.4841657902664451E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 155
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.2945998717484031E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 156
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.1292552448693982E-009 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 157
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.8503338819000419E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 158
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.5921980641501250E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 159
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.4948902639704329E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 160
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.5375982405413424E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 161
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.7026061650589099E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 162
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.9742210350700589E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 163
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 4.3389569714946674E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 164
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.7848002509832668E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 165
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.3014357914140646E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 166
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.8798219364745137E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 167
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.5119384350347218E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 168
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.1911117364936672E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 169
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.9113988170005314E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 170
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.6671919400579327E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 171
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.4542644866111232E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 172
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.2685552608360240E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 173
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.1064349436651355E-010 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 174
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.6519792158744622E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 175
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.4199314187571872E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 176
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.3441697168163955E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 177
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 3.0000000000000000
|
|
SCF error (MAXDQ) = 6.4054317405748407E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 178
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.5880633453853079E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 179
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.8743564740050260E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 180
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.2514769482693282E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 181
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.7089553650559992E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 182
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.2347680090083486E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 183
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.8216762260058204E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 184
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.4616531035803746E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 185
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.1473489653089928E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 186
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.8736234785876604E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 187
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.6336487718149328E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 188
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.4248602298039259E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 189
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.2432166407450040E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 190
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.0841216813162191E-011 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 191
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.4526608762635078E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 192
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 8.2481799168476755E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 193
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 7.2006844931138403E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 194
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 6.2793104049774229E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 195
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 5.4767301804758972E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 196
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.7786219425915988E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 197
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 4.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 4.1682213236526877E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 198
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.6374236955794004E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 199
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 3.1654678878112463E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 200
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.7633451082920146E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 201
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.4089619188316647E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 202
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 4.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 4.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 2.1042056985720592E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 203
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.8341994589832211E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 204
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 1.0000000000000000
|
|
SCF error (MAXDQ) = 1.5977219547380628E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 205
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.3996581671449349E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 206
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 2.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 1.2221335055073723E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 207
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 0.0000000000000000
|
|
SCF error (MAXDQ) = 1.0589307208874743E-012 SCF Tol = 9.9999999999999998E-013
|
|
SCF ITER = 208
|
|
Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000
|
|
Time to getrho 3.0000000000000000
|
|
Time for GETMDF-QCONSISTENCY-BUILDRHO 3.0000000000000000
|
|
Time getdeltaq 2.0000000000000000
|
|
SCF error (MAXDQ) = 9.2870156009894345E-013 SCF Tol = 9.9999999999999998E-013
|
|
Time for GETMDF-QNEUTRAL QCONSISTENCY 3248.0000000000000
|
|
Doing XBO ...
|
|
RESIDUE= 0.86889154817299519
|
|
Getting forces ...
|
|
Time for GETMDF-GETFORCE 11.000000000000000
|
|
Time getdeltaq 4.0000000000000000
|
|
Time for GETMDF 3277.0000000000000
|
|
LIBCALLS 0
|
|
Time for GETMDF = 0.0000000000000000
|
|
Energy Components (TRRHOH, EREP, ENTE, ECOUL) -57.413349003576705 3.9229873180935666 38.788288976830600 10.078517633103100
|
|
Writing trajectory into trajectory.xyz ...
|
|
HOMO= -3.3677358953713488 LUMO= -3.3573446794907826
|
|
EGAP= 1.0391215880566129E-002
|