1 The log file for latte_lib 2 3 CONTROL{ } 4 5 WARNING: variable JobName= is missing. I will use a default value instead ... 6 WARNING: variable PARAMPATH= is missing. I will use a default value instead ... 7 WARNING: variable DEBUGON= is missing. I will use a default value instead ... 8 WARNING: variable FERMIM= is missing. I will use a default value instead ... 9 WARNING: variable CGORLIB= is missing. I will use a default value instead ... 10 WARNING: variable NORECS= is missing. I will use a default value instead ... 11 WARNING: variable VDWON= is missing. I will use a default value instead ... 12 WARNING: variable ORDERNMOL= is missing. I will use a default value instead ... 13 WARNING: variable LCNON= is missing. I will use a default value instead ... 14 WARNING: variable LCNITER= is missing. I will use a default value instead ... 15 WARNING: variable MDON= is missing. I will use a default value instead ... 16 WARNING: variable PBCON= is missing. I will use a default value instead ... 17 WARNING: variable RESTART= is missing. I will use a default value instead ... 18 WARNING: variable NGPU= is missing. I will use a default value instead ... 19 WARNING: variable COMPFORCE= is missing. I will use a default value instead ... 20 WARNING: variable DOSFIT= is missing. I will use a default value instead ... 21 WARNING: variable INTS2FIT= is missing. I will use a default value instead ... 22 WARNING: variable NFITSTEP= is missing. I will use a default value instead ... 23 WARNING: variable QFIT= is missing. I will use a default value instead ... 24 WARNING: variable PPFITON= is missing. I will use a default value instead ... 25 WARNING: variable ALLFITON= is missing. I will use a default value instead ... 26 WARNING: variable PPSTEP= is missing. I will use a default value instead ... 27 WARNING: variable BISTEP= is missing. I will use a default value instead ... 28 WARNING: variable PP2FIT= is missing. I will use a default value instead ... 29 WARNING: variable BINT2FIT= is missing. I will use a default value instead ... 30 WARNING: variable PPNMOL= is missing. I will use a default value instead ... 31 WARNING: variable PPNGEOM= is missing. I will use a default value instead ... 32 WARNING: variable PARREP= is missing. I will use a default value instead ... 33 WARNING: variable VERBOSE= is missing. I will use a default value instead ... 34 WARNING: variable MIXER= is missing. I will use a default value instead ... 35 WARNING: variable RESTARTLIB= is missing. I will use a default value instead ... 36 WARNING: variable CGTOL= is missing. I will use a default value instead ... 37 WARNING: variable ELEC_ETOL= is missing. I will use a default value instead ... 38 WARNING: variable COULACC= is missing. I will use a default value instead ... 39 WARNING: variable COULCUT= is missing. I will use a default value instead ... 40 WARNING: variable COULR1= is missing. I will use a default value instead ... 41 WARNING: variable CHTOL= is missing. I will use a default value instead ... 42 WARNING: variable BETA= is missing. I will use a default value instead ... 43 WARNING: variable MCSIGMA= is missing. I will use a default value instead ... 44 WARNING: variable PPBETA= is missing. I will use a default value instead ... 45 WARNING: variable PPSIGMA= is missing. I will use a default value instead ... 46 WARNING: variable ER= is missing. I will use a default value instead ... 47 WARNING: variable INITIALIZED= is missing. I will use a default value instead ... 48 49 50 ############### Parameters used for this run ################ 51 CONTROL{ 52 xControl= 1 53 DEBUGON= 0 54 FERMIM= 6 55 CGORLIB= 1 56 NORECS= 1 57 ENTROPYKIND= 1 58 PPOTON= 1 59 VDWON= 0 60 SPINON= 0 61 ELECTRO= 1 62 ELECMETH= 0 63 MAXSCF= 450 64 MINSP2ITER= 22 65 FULLQCONV= 1 66 QITER= 3 67 ORDERNMOL= 0 68 SPARSEON= 1 69 THRESHOLDON= 1 70 FILLINSTOP= 100 71 BLKSZ= 4 72 MSPARSE= 1500 73 LCNON= 0 74 LCNITER= 4 75 RELAX= 0 76 MAXITER= 100000 77 MDON= 1 78 PBCON= 1 79 RESTART= 0 80 CHARGE= 0 81 XBO= 1 82 XBODISON= 1 83 XBODISORDER= 5 84 NGPU= 2 85 KON= 0 86 COMPFORCE= 1 87 DOSFIT= 0 88 INTS2FIT= 1 89 NFITSTEP= 5000 90 QFIT= 0 91 PPFITON= 0 92 ALLFITON= 0 93 PPSTEP= 500 94 BISTEP= 500 95 PP2FIT= 2 96 BINT2FIT= 6 97 PPNMOL= 10 98 PPNGEOM= 200 99 PARREP= 0 100 VERBOSE= 0 101 MIXER= 0 102 RESTARTLIB= 0 103 CGTOL= 9.9999999747524271E-007 104 KBT= 0.0000000000000000 105 SPINTOL= 1.0000000000000000E-004 106 ELEC_ETOL= 1.0000000474974513E-003 107 ELEC_QTOL= 1.0000000000000000E-008 108 COULACC= 9.9999999747524271E-007 109 COULCUT= -500.00000000000000 110 COULR1= 500.00000000000000 111 BREAKTOL= 9.9999999999999995E-007 112 QMIX= 0.25000000000000000 113 SPINMIX= 0.25000000000000000 114 MDMIX= 0.25000000000000000 115 NUMTHRESH= 9.9999999999999995E-007 116 CHTOL= 9.9999997764825821E-003 117 SKIN= 1.0000000000000000 118 RLXFTOL= 9.9999999999999995E-008 119 BETA= 1000.0000000000000 120 MCSIGMA= 0.20000000298023224 121 PPBETA= 1000.0000000000000 122 PPSIGMA= 9.9999997764825821E-003 123 ER= 1.0000000000000000 124 JobName=MyJob 125 BASISTYPE=NONORTHO 126 SP2CONV=REL 127 RELAXTYPE=SD 128 PARAMPATH=./TBparam 129 COORDSFILE=./coords.dat 130 INITIALIZED= F 131 } 132 133 ./TBparam/electrons.dat 134 MDCONTROL{ } 135 136 WARNING: variable RNDIST= is missing. I will use a default value instead ... 137 WARNING: variable SEEDINIT= is missing. I will use a default value instead ... 138 WARNING: variable NPTTYPE= is missing. I will use a default value instead ... 139 WARNING: variable UDNEIGH= is missing. I will use a default value instead ... 140 WARNING: variable DUMPFREQ= is missing. I will use a default value instead ... 141 WARNING: variable RSFREQ= is missing. I will use a default value instead ... 142 WARNING: variable WRTFREQ= is missing. I will use a default value instead ... 143 WARNING: variable TOINITTEMP5= is missing. I will use a default value instead ... 144 WARNING: variable THERMPER= is missing. I will use a default value instead ... 145 WARNING: variable THERMRUN= is missing. I will use a default value instead ... 146 WARNING: variable NVTON= is missing. I will use a default value instead ... 147 WARNING: variable NPTON= is missing. I will use a default value instead ... 148 WARNING: variable AVEPER= is missing. I will use a default value instead ... 149 WARNING: variable SEED= is missing. I will use a default value instead ... 150 WARNING: variable SHOCKON= is missing. I will use a default value instead ... 151 WARNING: variable SHOCKSTART= is missing. I will use a default value instead ... 152 WARNING: variable SHOCKDIR= is missing. I will use a default value instead ... 153 WARNING: variable MDADAPT= is missing. I will use a default value instead ... 154 WARNING: variable GETHUG= is missing. I will use a default value instead ... 155 WARNING: variable RSLEVEL= is missing. I will use a default value instead ... 156 WARNING: variable DT= is missing. I will use a default value instead ... 157 WARNING: variable TEMPERATURE= is missing. I will use a default value instead ... 158 WARNING: variable FRICTION= is missing. I will use a default value instead ... 159 WARNING: variable PTARGET= is missing. I will use a default value instead ... 160 WARNING: variable UPARTICLE= is missing. I will use a default value instead ... 161 WARNING: variable USHOCK= is missing. I will use a default value instead ... 162 WARNING: variable C0= is missing. I will use a default value instead ... 163 WARNING: variable E0= is missing. I will use a default value instead ... 164 WARNING: variable V0= is missing. I will use a default value instead ... 165 WARNING: variable P0= is missing. I will use a default value instead ... 166 WARNING: variable DUMMY= is missing. I will use a default value instead ... 167 168 169 ############### Parameters used for this run ################ 170 MDCONTROL{ 171 MAXITER= -1 172 UDNEIGH= 1 173 DUMPFREQ= 250 174 RSFREQ= 500 175 WRTFREQ= 25 176 TOINITTEMP5= 1 177 THERMPER= 500 178 THERMRUN= 50000 179 NVTON= 0 180 NPTON= 0 181 AVEPER= 1000 182 SEED= 54 183 SHOCKON= 0 184 SHOCKSTART= 100000 185 SHOCKDIR= 1 186 MDADAPT= 0 187 GETHUG= 0 188 RSLEVEL= 0 189 DT= 0.25000000000000000 190 TEMPERATURE= 300.00000000000000 191 FRICTION= 1000.0000000000000 192 PTARGET= 0.0000000000000000 193 UPARTICLE= 500.00000000000000 194 USHOCK= -4590.0000000000000 195 C0= 1300.0000000000000 196 E0= -795.72497558593750 197 V0= 896.98486328125000 198 P0= 8.3149001002311707E-002 199 RNDIST=GAUSSIAN 200 SEEDINIT=UNIFORM 201 NPTTYPE=ISO 202 DUMMY= F 203 } 204 205 LIBCALLS 0 206 Energy Components (TRRHOH, EREP, ENTE, ECOUL) -110.94281402417451 9.3197859655447317 0.0000000000000000 3.3331152608769714 207 LIBCALLS 1 208 Energy Components (TRRHOH, 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