68 lines
1.5 KiB
Plaintext
Executable File
68 lines
1.5 KiB
Plaintext
Executable File
#General controls
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CONTROL{
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XCONTROL= 1
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BASISTYPE= NONORTHO
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PARAMPATH= './'
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SCLTYPE= TABLE
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DEBUGON= 0
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FERMIM= 6
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CGORLIB= 1 CGTOL= 1.0e-6
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KBT= 1.0
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NORECS= 5
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ENTROPYKIND= 1
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PPOTON= 2 VDWON= 0
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SPINON= 0 SPINTOL= 1.0e-4
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ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-12
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COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0
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MAXSCF= 250
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BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL
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FULLQCONV= 1 QITER= 0
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QMIX= 0.05 SPINMIX= 0.05 MDMIX= 0.05
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#QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25
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ORDERNMOL= 0
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SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
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MSPARSE= 3000
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LCNON= 0 LCNITER= 4 CHTOL= 0.01
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SKIN= 1.0
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RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.001
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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 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2
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PPFITON= 0
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ALLFITON= 0
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PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6
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PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200
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PARREP= 0
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ER= 1.0
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#DOKERNEL= T
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}
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MDCONTROL{
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MAXITER= 2000
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UDNEIGH= 1
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DT= 0.5
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TEMPERATURE= 1.0e-10 RNDIST= GAUSSIAN SEEDINIT= UNIFORM
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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 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54
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PTARGET= 0.0 NPTTYPE= ISO
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SHOCKON= 0
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SHOCKSTART= 100000
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SHOCKDIR= 1
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UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0
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MDADAPT= 0
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GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149
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}
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