The log file for latte_lib CONTROL{ } WARNING: variable JobName= is missing. I will use a default value instead ... WARNING: variable PARAMPATH= is missing. I will use a default value instead ... WARNING: variable DEBUGON= is missing. I will use a default value instead ... WARNING: variable FERMIM= is missing. I will use a default value instead ... WARNING: variable CGORLIB= is missing. I will use a default value instead ... WARNING: variable NORECS= is missing. I will use a default value instead ... WARNING: variable VDWON= is missing. I will use a default value instead ... WARNING: variable ORDERNMOL= is missing. I will use a default value instead ... WARNING: variable LCNON= is missing. I will use a default value instead ... WARNING: variable LCNITER= is missing. I will use a default value instead ... WARNING: variable MDON= is missing. I will use a default value instead ... WARNING: variable PBCON= is missing. I will use a default value instead ... WARNING: variable RESTART= is missing. I will use a default value instead ... WARNING: variable NGPU= is missing. I will use a default value instead ... WARNING: variable COMPFORCE= is missing. I will use a default value instead ... WARNING: variable DOSFIT= is missing. I will use a default value instead ... WARNING: variable INTS2FIT= is missing. I will use a default value instead ... WARNING: variable NFITSTEP= is missing. I will use a default value instead ... WARNING: variable QFIT= is missing. I will use a default value instead ... WARNING: variable PPFITON= is missing. I will use a default value instead ... WARNING: variable ALLFITON= is missing. I will use a default value instead ... WARNING: variable PPSTEP= is missing. I will use a default value instead ... WARNING: variable BISTEP= is missing. I will use a default value instead ... WARNING: variable PP2FIT= is missing. I will use a default value instead ... WARNING: variable BINT2FIT= is missing. I will use a default value instead ... WARNING: variable PPNMOL= is missing. I will use a default value instead ... WARNING: variable PPNGEOM= is missing. I will use a default value instead ... WARNING: variable PARREP= 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 CGTOL= is missing. I will use a default value instead ... WARNING: variable ELEC_ETOL= is missing. I will use a default value instead ... WARNING: variable COULACC= is missing. I will use a default value instead ... WARNING: variable COULCUT= is missing. I will use a default value instead ... WARNING: variable COULR1= is missing. I will use a default value instead ... WARNING: variable CHTOL= is missing. I will use a default value instead ... WARNING: variable BETA= is missing. I will use a default value instead ... WARNING: variable MCSIGMA= is missing. I will use a default value instead ... WARNING: variable PPBETA= is missing. I will use a default value instead ... WARNING: variable PPSIGMA= is missing. I will use a default value instead ... WARNING: variable ER= is missing. I will use a default value instead ... WARNING: variable INITIALIZED= is missing. I will use a default value instead ... ############### Parameters used for this run ################ CONTROL{ xControl= 1 DEBUGON= 0 FERMIM= 6 CGORLIB= 1 NORECS= 1 ENTROPYKIND= 1 PPOTON= 1 VDWON= 0 SPINON= 0 ELECTRO= 1 ELECMETH= 0 MAXSCF= 450 MINSP2ITER= 22 FULLQCONV= 1 QITER= 3 ORDERNMOL= 0 SPARSEON= 1 THRESHOLDON= 1 FILLINSTOP= 100 BLKSZ= 4 MSPARSE= 1500 LCNON= 0 LCNITER= 4 RELAX= 0 MAXITER= 100000 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= 0 MIXER= 0 RESTARTLIB= 0 CGTOL= 9.9999999747524271E-007 KBT= 0.0000000000000000 SPINTOL= 1.0000000000000000E-004 ELEC_ETOL= 1.0000000474974513E-003 ELEC_QTOL= 1.0000000000000000E-008 COULACC= 9.9999999747524271E-007 COULCUT= -500.00000000000000 COULR1= 500.00000000000000 BREAKTOL= 9.9999999999999995E-007 QMIX= 0.25000000000000000 SPINMIX= 0.25000000000000000 MDMIX= 0.25000000000000000 NUMTHRESH= 9.9999999999999995E-007 CHTOL= 9.9999997764825821E-003 SKIN= 1.0000000000000000 RLXFTOL= 9.9999999999999995E-008 BETA= 1000.0000000000000 MCSIGMA= 0.20000000298023224 PPBETA= 1000.0000000000000 PPSIGMA= 9.9999997764825821E-003 ER= 1.0000000000000000 JobName=MyJob BASISTYPE=NONORTHO SP2CONV=REL RELAXTYPE=SD PARAMPATH=./TBparam COORDSFILE=./coords.dat INITIALIZED= F } ./TBparam/electrons.dat MDCONTROL{ } WARNING: variable RNDIST= is missing. I will use a default value instead ... WARNING: variable SEEDINIT= is missing. I will use a default value instead ... WARNING: variable NPTTYPE= is missing. I will use a default value instead ... WARNING: variable UDNEIGH= is missing. I will use a default value instead ... WARNING: variable DUMPFREQ= is missing. I will use a default value instead ... WARNING: variable RSFREQ= is missing. I will use a default value instead ... WARNING: variable WRTFREQ= is missing. I will use a default value instead ... WARNING: variable TOINITTEMP5= is missing. I will use a default value instead ... WARNING: variable THERMPER= is missing. I will use a default value instead ... WARNING: variable THERMRUN= is missing. I will use a default value instead ... WARNING: variable NVTON= is missing. I will use a default value instead ... WARNING: variable NPTON= is missing. I will use a default value instead ... WARNING: variable AVEPER= is missing. I will use a default value instead ... WARNING: variable SEED= is missing. I will use a default value instead ... WARNING: variable SHOCKON= is missing. I will use a default value instead ... WARNING: variable SHOCKSTART= is missing. I will use a default value instead ... WARNING: variable SHOCKDIR= is missing. I will use a default value instead ... WARNING: variable MDADAPT= is missing. I will use a default value instead ... WARNING: variable GETHUG= is missing. I will use a default value instead ... WARNING: variable RSLEVEL= is missing. I will use a default value instead ... WARNING: variable DT= is missing. I will use a default value instead ... WARNING: variable TEMPERATURE= is missing. I will use a default value instead ... WARNING: variable FRICTION= is missing. I will use a default value instead ... WARNING: variable PTARGET= is missing. I will use a default value instead ... WARNING: variable UPARTICLE= is missing. I will use a default value instead ... WARNING: variable USHOCK= is missing. I will use a default value instead ... WARNING: variable C0= is missing. I will use a default value instead ... WARNING: variable E0= is missing. I will use a default value instead ... WARNING: variable V0= is missing. I will use a default value instead ... WARNING: variable P0= 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= -1 UDNEIGH= 1 DUMPFREQ= 250 RSFREQ= 500 WRTFREQ= 25 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= 0.25000000000000000 TEMPERATURE= 300.00000000000000 FRICTION= 1000.0000000000000 PTARGET= 0.0000000000000000 UPARTICLE= 500.00000000000000 USHOCK= -4590.0000000000000 C0= 1300.0000000000000 E0= -795.72497558593750 V0= 896.98486328125000 P0= 8.3149001002311707E-002 RNDIST=GAUSSIAN SEEDINIT=UNIFORM NPTTYPE=ISO DUMMY= F } LIBCALLS 0 Energy Components (TRRHOH, EREP, ENTE, ECOUL) -110.94281402417451 9.3197859655447317 0.0000000000000000 3.3331152608769714 LIBCALLS 1 Energy Components (TRRHOH, EREP, ENTE, ECOUL) -111.00875524736128 9.3653691493930946 0.0000000000000000 3.3307590218500454 LIBCALLS 2 Energy Components (TRRHOH, EREP, ENTE, ECOUL) 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