element(s): ['C', 'H'] AFLOW prototype label: A19B34_mP106_4_19a_34a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46', 'x47', 'y47', 'z47', 'x48', 'y48', 'z48', 'x49', 'y49', 'z49', 'x50', 'y50', 'z50', 'x51', 'y51', 'z51', 'x52', 'y52', 'z52', 'x53', 'y53', 'z53'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.217', '0.6854774', '0.97864848', '75.4433', '0.2244214', '0.64521308', '0.25440033', '0.21423337', '0.55250781', '0.38027453', '0.12936453', '0.26553692', '0.33145985', '0.31791997', '0.34323149', '0.045568094', '0.098513754', '0.98410242', '0.95372547', '0.23897879', '0.75978159', '0.82592617', '0.21208361', '0.95556287', '0.84380449', '0.31275446', '0.017021167', '0.61081548', '0.197979', '0.040373234', '0.72042929', '0.16563403', '0.23463561', '0.73143352', '0.23886711', '0.35457486', '0.36755872', '0.14433061', '0.30653143', '0.60831987', '0.35118893', '0.61668432', '0.16415908', '0.38189479', '0.42263023', '0.14078556', '0.36466922', '0.32647477', '0.26841503', '0.40112684', '0.1343099', '0.25410595', '0.41262174', '0.058745419', '0.37949804', '0.29562007', '0.087335781', '0.4854038', '0.25593345', '0.27991591', '0.49532271', '0.91753492', '0.75823831', '0.19244295', '0.87936655', '0.47177587', '0.30501679', '0.33929665', '0.87907139', '0.59837969', '0.39109138', '0.085325878', '0.6342642', '0.70855913', '0.51770485', '0.13078007', '0.080334137', '0.12217041', '0.97613271', '0.11082781', '0.92009508', '0.03938457', '0.015420781', '0.92828955', '0.93253488', '0.22235286', '0.69285311', '0.9171036', '0.17854668', '0.69861309', '0.77309944', '0.21797931', '0.36491881', '0.070269702', '0.33337545', '0.20229992', '0.035295056', '0.35497325', '0.40196662', '0.95230983', '0.11126156', '0.32193406', '0.2462028', '0.044629409', '0.28197178', '0.40687959', '0.14330027', '0.1254491', '0.31452311', '0.3346553', '0.73350742', '0.77468745', '0.48911272', '0.12048165', '0.18218427', '0.28157929', '0.61130352', '0.42639409', '0.87753336', '0.076725698', '0.55689693', '0.79257571', '0.28534907', '0.72886826', '0.15135241', '0.59954823', '0.21112139', '0.57847972', '0.17696339', '0.79471124', '0.64272149', '0.18359645', '0.92596437', '0.51822274', '0.9134298', '0.90361871', '0.43276528', '0.3896154', '0.31195161', '0.24114136', '0.30695745', '0.75682942', '0.66680819', '0.55872759', '0.78102789', '0.50938174', '0.62231562', '0.59342576', '0.56535359', '0.4188905', '0.62963967', '0.77943127', '0.51050957', '0.53732483', '0.33324277', '0.354779', '0.51576697', '0.93690072', '0.74014965', '0.40945744', '0.12044833', '0.44530336', '0.62021269'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0.74559967 0.64521308 0.2244214 ] [0.61972547 0.55250781 0.21423337] [0.66854015 0.26553692 0.12936453] [0.95443191 0.34323149 0.31791997] [0.04627453 0.98410242 0.09851375] [0.17407383 0.75978159 0.23897879] [0.15619551 0.95556287 0.21208361] [0.38918452 0.01702117 0.31275446] [0.27957071 0.04037323 0.197979 ] [0.26856648 0.23463561 0.16563403] [0.63244128 0.35457486 0.23886711] [0.39168013 0.30653143 0.14433061] [0.83584092 0.61668432 0.35118893] [0.85921444 0.42263023 0.38189479] [0.73158497 0.32647477 0.36466922] [0.74589405 0.1343099 0.40112684] [0.62050196 0.05874542 0.41262174] [0.5145962 0.08733578 0.29562007] [0.50467729 0.27991591 0.25593345] [0.80755705 0.75823831 0.91753492] [0.69498321 0.47177587 0.87936655] [0.40162031 0.87907139 0.33929665] [0.3657358 0.08532588 0.39109138] [0.86921993 0.51770485 0.70855913] [0.02386729 0.12217041 0.08033414] [0.96061543 0.92009508 0.11082781] [0.06746512 0.92828955 0.01542078] [0.0828964 0.69285311 0.22235286] [0.22690056 0.69861309 0.17854668] [0.9297303 0.36491881 0.21797931] [0.96470494 0.20229992 0.33337545] [0.04769017 0.40196662 0.35497325] [0.7537972 0.32193406 0.11126156] [0.59312041 0.28197178 0.04462941] [0.68547689 0.1254491 0.14330027] [0.22531255 0.73350742 0.3346553 ] [0.81781573 0.12048165 0.48911272] [0.57360591 0.61130352 0.28157929] [0.44310307 0.0767257 0.87753336] [0.27113174 0.28534907 0.79257571] [0.78887861 0.59954823 0.15135241] [0.20528876 0.17696339 0.57847972] [0.07403563 0.18359645 0.64272149] [0.09638129 0.9134298 0.51822274] [0.68804839 0.3896154 0.43276528] [0.24317058 0.30695745 0.24114136] [0.21897211 0.55872759 0.66680819] [0.40657424 0.62231562 0.50938174] [0.37036033 0.4188905 0.56535359] [0.46267517 0.51050957 0.77943127] [0.48423303 0.354779 0.33324277] [0.59054256 0.74014965 0.93690072] [0.37978731 0.44530336 0.12044833]] spacegroup = 4 cell = [[10.9775, 0, 0], [0, 7.689, 0], [-2.8192579179051, 0, 10.856927456345]] ========================================= Step Time Energy fmax BFGS: 0 21:18:09 -459.073261 1.361643 BFGS: 1 21:18:09 -459.282680 0.708353 BFGS: 2 21:18:09 -459.380970 0.350232 BFGS: 3 21:18:09 -459.427515 0.340551 BFGS: 4 21:18:09 -459.476997 0.321852 BFGS: 5 21:18:09 -459.522111 0.254357 BFGS: 6 21:18:09 -459.557744 0.200413 BFGS: 7 21:18:10 -459.585841 0.247557 BFGS: 8 21:18:10 -459.609187 0.225617 BFGS: 9 21:18:10 -459.632231 0.168123 BFGS: 10 21:18:10 -459.651128 0.177252 BFGS: 11 21:18:10 -459.667862 0.161108 BFGS: 12 21:18:10 -459.682455 0.169557 BFGS: 13 21:18:10 -459.696149 0.191148 BFGS: 14 21:18:10 -459.710545 0.199220 BFGS: 15 21:18:10 -459.723638 0.191249 BFGS: 16 21:18:10 -459.733912 0.141721 BFGS: 17 21:18:10 -459.742184 0.117309 BFGS: 18 21:18:10 -459.750593 0.104276 BFGS: 19 21:18:10 -459.759853 0.110217 BFGS: 20 21:18:10 -459.769593 0.127175 BFGS: 21 21:18:10 -459.778821 0.108776 BFGS: 22 21:18:10 -459.787613 0.111815 BFGS: 23 21:18:10 -459.796630 0.136870 BFGS: 24 21:18:10 -459.805495 0.117324 BFGS: 25 21:18:10 -459.813192 0.112163 BFGS: 26 21:18:10 -459.819934 0.095899 BFGS: 27 21:18:10 -459.827455 0.133604 BFGS: 28 21:18:10 -459.833279 0.139289 BFGS: 29 21:18:10 -459.842633 0.125645 BFGS: 30 21:18:10 -459.854160 0.173766 BFGS: 31 21:18:10 -459.861523 0.129652 BFGS: 32 21:18:10 -459.876158 0.083631 BFGS: 33 21:18:10 -459.883189 0.104598 BFGS: 34 21:18:10 -459.892014 0.114307 BFGS: 35 21:18:10 -459.905459 0.118082 BFGS: 36 21:18:10 -459.915211 0.117160 BFGS: 37 21:18:10 -459.921195 0.111127 BFGS: 38 21:18:10 -459.931184 0.104519 BFGS: 39 21:18:10 -459.941600 0.121991 BFGS: 40 21:18:10 -459.948803 0.186439 BFGS: 41 21:18:10 -459.960836 0.229729 BFGS: 42 21:18:10 -459.971718 0.125220 BFGS: 43 21:18:11 -459.984089 0.133206 BFGS: 44 21:18:11 -459.994184 0.132596 BFGS: 45 21:18:11 -460.002032 0.131771 BFGS: 46 21:18:11 -460.012715 0.105698 BFGS: 47 21:18:11 -460.022481 0.081600 BFGS: 48 21:18:11 -460.029718 0.080175 BFGS: 49 21:18:11 -460.036349 0.093219 BFGS: 50 21:18:11 -460.042425 0.101616 BFGS: 51 21:18:11 -460.047371 0.095293 BFGS: 52 21:18:11 -460.052680 0.084487 BFGS: 53 21:18:11 -460.058222 0.105789 BFGS: 54 21:18:11 -460.063896 0.128149 BFGS: 55 21:18:11 -460.069593 0.101116 BFGS: 56 21:18:11 -460.080425 0.223891 BFGS: 57 21:18:11 -460.084259 0.168249 BFGS: 58 21:18:11 -460.090039 0.157960 BFGS: 59 21:18:11 -460.096277 0.153393 BFGS: 60 21:18:11 -460.101036 0.121631 BFGS: 61 21:18:11 -460.105831 0.109972 BFGS: 62 21:18:11 -460.109612 0.069220 BFGS: 63 21:18:11 -460.112355 0.064779 BFGS: 64 21:18:11 -460.114905 0.093469 BFGS: 65 21:18:11 -460.118291 0.101914 BFGS: 66 21:18:11 -460.121868 0.084616 BFGS: 67 21:18:11 -460.125867 0.079180 BFGS: 68 21:18:11 -460.129976 0.071444 BFGS: 69 21:18:11 -460.133926 0.065880 BFGS: 70 21:18:11 -460.137712 0.072950 BFGS: 71 21:18:11 -460.141447 0.075941 BFGS: 72 21:18:11 -460.145316 0.077338 BFGS: 73 21:18:11 -460.149150 0.079063 BFGS: 74 21:18:11 -460.152581 0.074830 BFGS: 75 21:18:11 -460.155890 0.062147 BFGS: 76 21:18:11 -460.159863 0.071523 BFGS: 77 21:18:11 -460.164941 0.079590 BFGS: 78 21:18:11 -460.170186 0.076893 BFGS: 79 21:18:11 -460.175474 0.085909 BFGS: 80 21:18:11 -460.180317 0.087245 BFGS: 81 21:18:11 -460.185434 0.084173 BFGS: 82 21:18:12 -460.188279 0.087139 BFGS: 83 21:18:12 -460.192404 0.097480 BFGS: 84 21:18:12 -460.197356 0.077255 BFGS: 85 21:18:12 -460.200376 0.062430 BFGS: 86 21:18:12 -460.204827 0.077528 BFGS: 87 21:18:12 -460.208932 0.074762 BFGS: 88 21:18:12 -460.213803 0.094949 BFGS: 89 21:18:12 -460.221063 0.195051 BFGS: 90 21:18:12 -460.211365 0.544892 BFGS: 91 21:18:12 -460.238952 0.115069 BFGS: 92 21:18:12 -460.246778 0.086692 BFGS: 93 21:18:12 -460.253176 0.128187 BFGS: 94 21:18:12 -460.258598 0.112262 BFGS: 95 21:18:12 -460.263937 0.079593 BFGS: 96 21:18:12 -460.267647 0.066139 BFGS: 97 21:18:12 -460.271917 0.069015 BFGS: 98 21:18:12 -460.275944 0.112647 BFGS: 99 21:18:12 -460.279998 0.150451 BFGS: 100 21:18:12 -460.284149 0.127156 BFGS: 101 21:18:12 -460.289547 0.089812 BFGS: 102 21:18:12 -460.295752 0.069552 BFGS: 103 21:18:12 -460.299747 0.086478 BFGS: 104 21:18:12 -460.304193 0.081049 BFGS: 105 21:18:12 -460.307995 0.078762 BFGS: 106 21:18:12 -460.310996 0.057288 BFGS: 107 21:18:12 -460.313662 0.048987 BFGS: 108 21:18:12 -460.315689 0.057330 BFGS: 109 21:18:12 -460.318447 0.059087 BFGS: 110 21:18:12 -460.321582 0.071835 BFGS: 111 21:18:12 -460.325180 0.081353 BFGS: 112 21:18:12 -460.328907 0.072294 BFGS: 113 21:18:12 -460.332916 0.068519 BFGS: 114 21:18:12 -460.337463 0.069282 BFGS: 115 21:18:12 -460.340893 0.062189 BFGS: 116 21:18:12 -460.344077 0.078201 BFGS: 117 21:18:12 -460.346657 0.084984 BFGS: 118 21:18:12 -460.349321 0.075292 BFGS: 119 21:18:12 -460.353111 0.065519 BFGS: 120 21:18:12 -460.357896 0.073459 BFGS: 121 21:18:12 -460.361917 0.071370 BFGS: 122 21:18:13 -460.366824 0.078865 BFGS: 123 21:18:13 -460.370876 0.067693 BFGS: 124 21:18:13 -460.374829 0.065658 BFGS: 125 21:18:13 -460.377740 0.058936 BFGS: 126 21:18:13 -460.380819 0.061720 BFGS: 127 21:18:13 -460.383613 0.061250 BFGS: 128 21:18:13 -460.386453 0.055176 BFGS: 129 21:18:13 -460.389441 0.053656 BFGS: 130 21:18:13 -460.392623 0.052432 BFGS: 131 21:18:13 -460.395961 0.066185 BFGS: 132 21:18:13 -460.398897 0.070524 BFGS: 133 21:18:13 -460.402058 0.063880 BFGS: 134 21:18:13 -460.405333 0.055367 BFGS: 135 21:18:13 -460.408989 0.065317 BFGS: 136 21:18:13 -460.412219 0.069629 BFGS: 137 21:18:13 -460.415321 0.070951 BFGS: 138 21:18:13 -460.418396 0.069113 BFGS: 139 21:18:13 -460.421444 0.066230 BFGS: 140 21:18:13 -460.424443 0.068264 BFGS: 141 21:18:13 -460.427999 0.158603 BFGS: 142 21:18:13 -460.434331 0.281287 BFGS: 143 21:18:13 -460.415095 0.654546 BFGS: 144 21:18:13 -460.451764 0.135057 BFGS: 145 21:18:13 -460.456276 0.070131 BFGS: 146 21:18:13 -460.462964 0.062546 BFGS: 147 21:18:13 -460.466229 0.078494 BFGS: 148 21:18:13 -460.468154 0.067910 BFGS: 149 21:18:13 -460.470500 0.062373 BFGS: 150 21:18:13 -460.472583 0.072022 BFGS: 151 21:18:13 -460.475053 0.074494 BFGS: 152 21:18:13 -460.477541 0.069685 BFGS: 153 21:18:13 -460.479728 0.041493 BFGS: 154 21:18:13 -460.481603 0.050125 BFGS: 155 21:18:13 -460.488120 0.195898 BFGS: 156 21:18:13 -460.494121 0.167650 BFGS: 157 21:18:13 -460.500823 0.223887 BFGS: 158 21:18:13 -460.505670 0.238991 BFGS: 159 21:18:13 -460.513572 0.222875 BFGS: 160 21:18:13 -460.520222 0.208719 BFGS: 161 21:18:14 -460.524926 0.178771 BFGS: 162 21:18:14 -460.529565 0.144452 BFGS: 163 21:18:14 -460.533554 0.106878 BFGS: 164 21:18:14 -460.537058 0.077224 BFGS: 165 21:18:14 -460.539735 0.068512 BFGS: 166 21:18:14 -460.542614 0.072027 BFGS: 167 21:18:14 -460.544949 0.070273 BFGS: 168 21:18:14 -460.547233 0.064555 BFGS: 169 21:18:14 -460.549376 0.066759 BFGS: 170 21:18:14 -460.551454 0.073980 BFGS: 171 21:18:14 -460.553433 0.068888 BFGS: 172 21:18:14 -460.555428 0.058347 BFGS: 173 21:18:14 -460.558724 0.121445 BFGS: 174 21:18:14 -460.565893 0.114092 BFGS: 175 21:18:14 -460.569840 0.115758 BFGS: 176 21:18:14 -460.575318 0.076693 BFGS: 177 21:18:14 -460.578594 0.070244 BFGS: 178 21:18:14 -460.582347 0.097387 BFGS: 179 21:18:14 -460.585608 0.099931 BFGS: 180 21:18:14 -460.588719 0.073543 BFGS: 181 21:18:14 -460.592196 0.058405 BFGS: 182 21:18:14 -460.595168 0.066784 BFGS: 183 21:18:14 -460.597685 0.072366 BFGS: 184 21:18:14 -460.602453 0.107442 BFGS: 185 21:18:14 -460.605567 0.190639 BFGS: 186 21:18:14 -460.609443 0.193210 BFGS: 187 21:18:14 -460.604441 2.887196 BFGS: 188 21:18:14 -460.614507 0.229985 BFGS: 189 21:18:14 -460.617420 0.153205 BFGS: 190 21:18:14 -460.621025 0.078320 BFGS: 191 21:18:14 -460.627089 0.159410 BFGS: 192 21:18:14 -460.629979 0.205073 BFGS: 193 21:18:14 -460.633283 0.136289 BFGS: 194 21:18:14 -460.636709 0.128753 BFGS: 195 21:18:14 -460.639280 0.115333 BFGS: 196 21:18:15 -460.641208 0.101793 BFGS: 197 21:18:15 -460.643373 0.085328 BFGS: 198 21:18:15 -460.645188 0.077805 BFGS: 199 21:18:15 -460.646898 0.071985 BFGS: 200 21:18:15 -460.648550 0.065332 BFGS: 201 21:18:15 -460.650161 0.055738 BFGS: 202 21:18:15 -460.651485 0.045632 BFGS: 203 21:18:15 -460.652581 0.045545 BFGS: 204 21:18:15 -460.653651 0.049310 BFGS: 205 21:18:15 -460.654890 0.043742 BFGS: 206 21:18:15 -460.656262 0.043169 BFGS: 207 21:18:15 -460.657601 0.042535 BFGS: 208 21:18:15 -460.658712 0.048511 BFGS: 209 21:18:15 -460.659684 0.049887 BFGS: 210 21:18:15 -460.660556 0.048694 BFGS: 211 21:18:15 -460.661392 0.050357 BFGS: 212 21:18:15 -460.662148 0.061017 BFGS: 213 21:18:15 -460.662856 0.072470 BFGS: 214 21:18:15 -460.663493 0.080036 BFGS: 215 21:18:15 -460.664053 0.082589 BFGS: 216 21:18:15 -460.664515 0.080878 BFGS: 217 21:18:15 -460.664933 0.077775 BFGS: 218 21:18:15 -460.665383 0.080714 BFGS: 219 21:18:15 -460.665893 0.083777 BFGS: 220 21:18:15 -460.666301 0.138678 BFGS: 221 21:18:15 -460.662587 0.168276 BFGS: 222 21:18:15 -460.666768 0.100211 BFGS: 223 21:18:15 -460.667026 0.088263 BFGS: 224 21:18:15 -460.667368 0.080707 BFGS: 225 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21:18:29 -460.811565 0.000471 BFGS: 626 21:18:29 -460.811565 0.000504 BFGS: 627 21:18:29 -460.811565 0.000519 BFGS: 628 21:18:29 -460.811565 0.000582 BFGS: 629 21:18:30 -460.811565 0.000601 BFGS: 630 21:18:30 -460.811565 0.000678 BFGS: 631 21:18:30 -460.811565 0.000751 BFGS: 632 21:18:30 -460.811565 0.000855 BFGS: 633 21:18:30 -460.811565 0.001149 BFGS: 634 21:18:30 -460.811565 0.001603 BFGS: 635 21:18:30 -460.811565 0.001978 BFGS: 636 21:18:30 -460.811565 0.001802 BFGS: 637 21:18:30 -460.811565 0.000906 BFGS: 638 21:18:30 -460.811565 0.000262 BFGS: 639 21:18:30 -460.811565 0.000263 BFGS: 640 21:18:30 -460.811565 0.000267 BFGS: 641 21:18:30 -460.811565 0.000277 BFGS: 642 21:18:30 -460.811565 0.000279 BFGS: 643 21:18:30 -460.811565 0.000290 BFGS: 644 21:18:30 -460.811565 0.000300 BFGS: 645 21:18:30 -460.811565 0.000363 BFGS: 646 21:18:30 -460.811565 0.000594 BFGS: 647 21:18:30 -460.811565 0.000933 BFGS: 648 21:18:30 -460.811566 0.001302 BFGS: 649 21:18:30 -460.811566 0.001427 BFGS: 650 21:18:30 -460.811566 0.000984 BFGS: 651 21:18:30 -460.811566 0.000334 BFGS: 652 21:18:30 -460.811566 0.000284 BFGS: 653 21:18:30 -460.811566 0.000290 BFGS: 654 21:18:30 -460.811566 0.000303 BFGS: 655 21:18:30 -460.811566 0.000306 BFGS: 656 21:18:30 -460.811566 0.000308 BFGS: 657 21:18:30 -460.811566 0.000309 BFGS: 658 21:18:30 -460.811566 0.000310 BFGS: 659 21:18:31 -460.811566 0.000314 BFGS: 660 21:18:31 -460.811566 0.000318 BFGS: 661 21:18:31 -460.811566 0.000325 BFGS: 662 21:18:31 -460.811566 0.000334 BFGS: 663 21:18:31 -460.811566 0.000347 BFGS: 664 21:18:31 -460.811566 0.000361 BFGS: 665 21:18:31 -460.811566 0.000366 BFGS: 666 21:18:31 -460.811566 0.000353 BFGS: 667 21:18:31 -460.811566 0.000348 BFGS: 668 21:18:31 -460.811566 0.000342 BFGS: 669 21:18:31 -460.811566 0.000339 BFGS: 670 21:18:31 -460.811566 0.000338 BFGS: 671 21:18:31 -460.811566 0.000338 BFGS: 672 21:18:31 -460.811566 0.000338 BFGS: 673 21:18:31 -460.811566 0.000339 BFGS: 674 21:18:31 -460.811566 0.000341 BFGS: 675 21:18:31 -460.811566 0.000344 BFGS: 676 21:18:31 -460.811566 0.000350 BFGS: 677 21:18:31 -460.811566 0.000358 BFGS: 678 21:18:31 -460.811566 0.000371 BFGS: 679 21:18:31 -460.811566 0.000390 BFGS: 680 21:18:31 -460.811566 0.000589 BFGS: 681 21:18:31 -460.811566 0.000847 BFGS: 682 21:18:31 -460.811567 0.001016 BFGS: 683 21:18:31 -460.811567 0.000836 BFGS: 684 21:18:31 -460.811567 0.000351 BFGS: 685 21:18:31 -460.811567 0.000135 BFGS: 686 21:18:31 -460.811567 0.000133 BFGS: 687 21:18:31 -460.811567 0.000132 BFGS: 688 21:18:31 -460.811567 0.000132 BFGS: 689 21:18:32 -460.811567 0.000133 BFGS: 690 21:18:32 -460.811567 0.000133 BFGS: 691 21:18:32 -460.811567 0.000133 BFGS: 692 21:18:32 -460.811567 0.000133 BFGS: 693 21:18:32 -460.811567 0.000133 BFGS: 694 21:18:32 -460.811567 0.000133 BFGS: 695 21:18:32 -460.811567 0.000133 BFGS: 696 21:18:32 -460.811567 0.000134 BFGS: 697 21:18:32 -460.811567 0.000134 BFGS: 698 21:18:32 -460.811567 0.000136 BFGS: 699 21:18:32 -460.811567 0.000143 BFGS: 700 21:18:32 -460.811567 0.000155 BFGS: 701 21:18:32 -460.811567 0.000189 BFGS: 702 21:18:32 -460.811567 0.000309 BFGS: 703 21:18:32 -460.811567 0.000499 BFGS: 704 21:18:32 -460.811567 0.000790 BFGS: 705 21:18:32 -460.811567 0.001193 BFGS: 706 21:18:32 -460.811567 0.001610 BFGS: 707 21:18:32 -460.811568 0.001685 BFGS: 708 21:18:32 -460.811568 0.001089 BFGS: 709 21:18:32 -460.811568 0.000339 BFGS: 710 21:18:32 -460.811568 0.000037 BFGS: 711 21:18:32 -460.811568 0.000007 BFGS: 712 21:18:32 -460.811568 0.000007 BFGS: 713 21:18:32 -460.811568 0.000007 BFGS: 714 21:18:32 -460.811568 0.000006 BFGS: 715 21:18:32 -460.811568 0.000006 BFGS: 716 21:18:32 -460.811568 0.000006 BFGS: 717 21:18:32 -460.811568 0.000006 BFGS: 718 21:18:32 -460.811568 0.000006 BFGS: 719 21:18:32 -460.811568 0.000007 BFGS: 720 21:18:33 -460.811568 0.000007 BFGS: 721 21:18:33 -460.811568 0.000007 BFGS: 722 21:18:33 -460.811568 0.000007 BFGS: 723 21:18:33 -460.811568 0.000011 BFGS: 724 21:18:33 -460.811568 0.000016 BFGS: 725 21:18:33 -460.811568 0.000023 BFGS: 726 21:18:33 -460.811568 0.000027 BFGS: 727 21:18:33 -460.811568 0.000022 BFGS: 728 21:18:33 -460.811568 0.000010 BFGS: 729 21:18:33 -460.811568 0.000001 BFGS: 730 21:18:33 -460.811568 0.000000 BFGS: 731 21:18:33 -460.811568 0.000000 BFGS: 732 21:18:33 -460.811568 0.000000 Minimization converged after 732 steps. Maximum force component: 1.626444740172872e-09 eV/Angstrom Maximum stress component: 5.991414289851887e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[7.61180879e-01 6.65591803e-01 2.20777728e-01] [2.38819121e-01 1.65591803e-01 7.79222272e-01] [6.30383554e-01 5.69862546e-01 2.12466204e-01] [3.69616446e-01 6.98625456e-02 7.87533796e-01] [6.66661945e-01 2.75247687e-01 1.15375150e-01] [3.33338055e-01 7.75247687e-01 8.84624850e-01] [9.73618427e-01 3.46044893e-01 3.29459721e-01] [2.63815733e-02 8.46044893e-01 6.70540279e-01] [4.01359762e-02 9.68000389e-01 8.95282526e-02] [9.59864024e-01 4.68000389e-01 9.10471747e-01] [1.71634026e-01 7.09449515e-01 1.96328183e-01] [8.28365974e-01 2.09449515e-01 8.03671817e-01] [1.55727866e-01 9.22174236e-01 2.06183244e-01] [8.44272134e-01 4.22174236e-01 7.93816756e-01] [3.86554018e-01 2.49024492e-02 3.30128982e-01] [6.13445982e-01 5.24902449e-01 6.69871018e-01] [2.80883586e-01 2.16387527e-02 2.00327350e-01] [7.19116414e-01 5.21638753e-01 7.99672650e-01] [2.67089597e-01 2.26174625e-01 1.64653899e-01] [7.32910403e-01 7.26174625e-01 8.35346101e-01] [6.35518222e-01 3.61004578e-01 2.37828366e-01] [3.64481778e-01 8.61004578e-01 7.62171634e-01] [3.94321365e-01 3.04660597e-01 1.44677207e-01] [6.05678635e-01 8.04660597e-01 8.55322793e-01] [8.50766823e-01 6.35231862e-01 3.56969179e-01] [1.49233177e-01 1.35231862e-01 6.43030821e-01] [8.72121022e-01 4.30179642e-01 3.96283190e-01] [1.27878978e-01 9.30179642e-01 6.03716810e-01] [7.33162470e-01 3.52193696e-01 3.71287985e-01] [2.66837530e-01 8.52193696e-01 6.28712015e-01] [7.46709779e-01 1.45912853e-01 4.08479613e-01] [2.53290221e-01 6.45912853e-01 5.91520387e-01] [6.21512767e-01 6.52257166e-02 4.31573203e-01] [3.78487233e-01 5.65225717e-01 5.68426797e-01] [5.14627985e-01 8.90060131e-02 3.05970437e-01] [4.85372015e-01 5.89006013e-01 6.94029563e-01] [5.09146702e-01 2.91301668e-01 2.65029083e-01] [4.90853298e-01 7.91301668e-01 7.34970917e-01] [8.08375080e-01 7.43722126e-01 9.26790928e-01] [1.91624920e-01 2.43722126e-01 7.32090723e-02] [6.79593633e-01 4.48865216e-01 8.74343055e-01] [3.20406367e-01 9.48865216e-01 1.25656945e-01] [3.99390376e-01 8.84446984e-01 3.72104457e-01] [6.00609624e-01 3.84446984e-01 6.27895543e-01] [3.59483923e-01 1.14329278e-01 4.04703992e-01] [6.40516077e-01 6.14329278e-01 5.95296008e-01] [8.67814790e-01 4.55079996e-01 7.00102301e-01] [1.32185210e-01 9.55079996e-01 2.99897699e-01] [9.97004474e-01 1.02877275e-01 1.01015137e-01] [2.99552642e-03 6.02877275e-01 8.98984863e-01] [9.62840375e-01 8.65090886e-01 7.85509015e-02] [3.71596253e-02 3.65090886e-01 9.21449098e-01] [6.99862297e-02 9.70773012e-01 9.96086416e-01] [9.30013770e-01 4.70773012e-01 3.91358412e-03] [9.15385481e-02 6.35000452e-01 2.20658843e-01] [9.08461452e-01 1.35000452e-01 7.79341157e-01] [1.76608944e-01 6.63035345e-01 9.73979230e-02] [8.23391056e-01 1.63035345e-01 9.02602077e-01] [9.53276980e-01 3.82633283e-01 2.24573033e-01] [4.67230202e-02 8.82633283e-01 7.75426967e-01] [9.75543098e-01 1.94891464e-01 3.36283794e-01] [2.44569024e-02 6.94891464e-01 6.63716206e-01] [7.21407557e-02 3.94058693e-01 3.74541128e-01] [9.27859244e-01 8.94058693e-01 6.25458872e-01] [7.67454324e-01 3.02465316e-01 1.15986604e-01] [2.32545676e-01 8.02465316e-01 8.84013396e-01] [6.08436312e-01 3.25191713e-01 1.97397660e-02] [3.91563688e-01 8.25191713e-01 9.80260234e-01] [6.56187289e-01 1.23961290e-01 1.13548245e-01] [3.43812711e-01 6.23961290e-01 8.86451755e-01] [2.60407702e-01 6.62565421e-01 2.65936066e-01] [7.39592298e-01 1.62565421e-01 7.34063934e-01] [8.24933347e-01 1.25712391e-01 4.97603447e-01] [1.75066653e-01 6.25712391e-01 5.02396553e-01] [5.83084368e-01 6.40488027e-01 2.81817610e-01] [4.16915632e-01 1.40488027e-01 7.18182390e-01] [4.32292105e-01 9.87952178e-02 8.85856087e-01] [5.67707895e-01 5.98795218e-01 1.14143913e-01] [2.54145963e-01 3.14900647e-01 7.97814652e-01] [7.45854037e-01 8.14900647e-01 2.02185348e-01] [8.06620435e-01 6.14547091e-01 1.44268323e-01] [1.93379565e-01 1.14547091e-01 8.55731677e-01] [1.88533702e-01 2.10751188e-01 5.70236878e-01] [8.11466298e-01 7.10751188e-01 4.29763122e-01] [5.35334271e-02 1.98696560e-01 6.39165194e-01] [9.46466573e-01 6.98696560e-01 3.60834806e-01] [8.37278680e-02 9.24647578e-01 4.96291700e-01] [9.16272132e-01 4.24647578e-01 5.03708300e-01] [6.88844758e-01 4.21099413e-01 4.43710740e-01] [3.11155242e-01 9.21099413e-01 5.56289260e-01] [2.34599581e-01 3.05401376e-01 2.40196421e-01] [7.65400419e-01 8.05401376e-01 7.59803579e-01] [2.25939713e-01 5.66522978e-01 6.70364731e-01] [7.74060287e-01 6.65229783e-02 3.29635269e-01] [4.02919132e-01 6.35082429e-01 4.84436700e-01] [5.97080868e-01 1.35082429e-01 5.15563300e-01] [3.64559383e-01 4.17650147e-01 5.41466048e-01] [6.35440617e-01 9.17650147e-01 4.58533952e-01] [4.62845449e-01 5.00697716e-01 7.71496635e-01] [5.37154551e-01 6.97715687e-04 2.28503365e-01] [4.84281878e-01 3.74771962e-01 3.44142692e-01] [5.15718122e-01 8.74771962e-01 6.55857308e-01] [5.81855167e-01 7.32991767e-01 9.38497499e-01] [4.18144833e-01 2.32991767e-01 6.15025008e-02] [3.78590664e-01 4.50442089e-01 1.14702266e-01] [6.21409336e-01 9.50442089e-01 8.85297734e-01]] cellpar = Cell([[10.653838454620619, 8.900849466938161e-19, 0.06914289986836988], [7.20763683133227e-19, 7.201784140911602, 2.3389882733446013e-18], [-2.666792941899975, 3.080959079492797e-18, 10.12861391769295]]) forces = [[ 1.42339444e-10 -2.21017906e-10 2.99339892e-10] [-1.42339444e-10 -2.21017906e-10 -2.99339892e-10] [-6.47727425e-10 -1.62644474e-09 -2.05873815e-10] [ 6.47727425e-10 -1.62644474e-09 2.05873815e-10] [-2.92693547e-10 7.93601473e-10 -2.43191046e-11] [ 2.92693547e-10 7.93601473e-10 2.43191046e-11] [-6.32369712e-10 5.45569590e-10 5.67075276e-11] [ 6.32369712e-10 5.45569590e-10 -5.67075276e-11] [ 2.25186980e-10 2.76778156e-10 -3.85203314e-10] [-2.25186980e-10 2.76778156e-10 3.85203314e-10] [-4.13131347e-10 9.84112942e-10 -2.21527933e-10] [ 4.13131347e-10 9.84112942e-10 2.21527933e-10] [ 9.28626624e-10 -1.04438521e-09 2.47906311e-10] [-9.28626624e-10 -1.04438521e-09 -2.47906311e-10] [-5.06448926e-10 1.63109801e-10 1.60538959e-11] [ 5.06448926e-10 1.63109801e-10 -1.60538959e-11] [ 2.43908915e-10 3.71417737e-10 -2.05554238e-10] [-2.43908915e-10 3.71417737e-10 2.05554238e-10] [ 5.46978395e-10 1.01726854e-09 -3.75651124e-10] [-5.46978395e-10 1.01726854e-09 3.75651124e-10] [ 5.85650331e-10 6.16728533e-10 3.89763715e-10] [-5.85650331e-10 6.16728533e-10 -3.89763715e-10] [-9.06184849e-11 -3.80890874e-11 2.74036155e-10] [ 9.06184849e-11 -3.80890874e-11 -2.74036155e-10] [-5.75426555e-12 -2.39500824e-10 2.82501763e-10] [ 5.75426555e-12 -2.39500824e-10 -2.82501763e-10] [-9.54922297e-10 6.72000556e-10 5.97544514e-11] [ 9.54922297e-10 6.72000556e-10 -5.97544514e-11] [ 1.78255013e-10 2.35389970e-10 3.51886543e-10] [-1.78255013e-10 2.35389970e-10 -3.51886543e-10] [ 4.91608950e-11 3.37881731e-10 -1.86251250e-10] [-4.91608950e-11 3.37881731e-10 1.86251250e-10] [ 1.87544263e-10 -7.52988037e-11 4.68938142e-10] [-1.87544263e-10 -7.52988037e-11 -4.68938142e-10] [-2.83504852e-10 -6.29378487e-10 1.61108226e-10] [ 2.83504852e-10 -6.29378487e-10 -1.61108226e-10] [-1.32089822e-10 2.57280358e-10 -1.23924882e-10] [ 1.32089822e-10 2.57280358e-10 1.23924882e-10] [ 2.18173229e-10 -4.74475719e-10 3.17841215e-10] [-2.18173229e-10 -4.74475719e-10 -3.17841215e-10] [ 2.86923471e-11 -3.40523408e-10 2.26772545e-10] [-2.86923471e-11 -3.40523408e-10 -2.26772545e-10] [ 5.83569584e-11 4.14576104e-10 1.87344055e-10] [-5.83569584e-11 4.14576104e-10 -1.87344055e-10] [ 7.90993394e-11 -7.32952015e-11 2.29883047e-10] [-7.90993394e-11 -7.32952015e-11 -2.29883047e-10] [ 1.16818433e-10 -5.60508567e-11 9.56713936e-11] [-1.16818433e-10 -5.60508567e-11 -9.56713936e-11] [-3.69386776e-10 8.53359574e-10 1.38640103e-10] [ 3.69386776e-10 8.53359574e-10 -1.38640103e-10] [-7.62579698e-10 -8.38391568e-10 2.22495103e-10] [ 7.62579698e-10 -8.38391568e-10 -2.22495103e-10] [ 5.46397254e-10 -5.87840193e-11 -1.62317266e-10] [-5.46397254e-10 -5.87840193e-11 1.62317266e-10] [ 1.45633576e-10 -3.00346262e-10 -3.65576369e-10] [-1.45633576e-10 -3.00346262e-10 3.65576369e-10] [-3.94178501e-10 -3.80904471e-10 9.83605118e-11] [ 3.94178501e-10 -3.80904471e-10 -9.83605118e-11] [ 3.02822511e-10 -3.16341870e-10 5.62962009e-10] [-3.02822511e-10 -3.16341870e-10 -5.62962009e-10] [ 3.59623001e-10 -1.62848792e-10 -2.59947753e-10] [-3.59623001e-10 -1.62848792e-10 2.59947753e-10] [ 2.19226075e-10 -3.78352919e-10 2.09392712e-10] [-2.19226075e-10 -3.78352919e-10 -2.09392712e-10] [ 6.97407618e-11 1.07724004e-10 3.63940187e-11] [-6.97407618e-11 1.07724004e-10 -3.63940187e-11] [ 6.68223428e-11 9.64860898e-12 -2.28820285e-10] [-6.68223428e-11 9.64860898e-12 2.28820285e-10] [-1.61815320e-10 -8.04853330e-10 -1.44177349e-10] [ 1.61815320e-10 -8.04853330e-10 1.44177349e-10] [ 3.68417477e-10 1.72887008e-10 2.90729992e-10] [-3.68417477e-10 1.72887008e-10 -2.90729992e-10] [-1.87661094e-10 1.77303661e-10 3.42203505e-11] [ 1.87661094e-10 1.77303661e-10 -3.42203505e-11] [ 6.02171881e-10 1.06314811e-10 -4.49153247e-10] [-6.02171881e-10 1.06314811e-10 4.49153247e-10] [ 1.13788449e-12 8.60969989e-11 -4.38413392e-10] [-1.13788449e-12 8.60969989e-11 4.38413392e-10] [-1.09692895e-10 5.50971081e-10 1.56655612e-10] [ 1.09692895e-10 5.50971081e-10 -1.56655612e-10] [-1.86435145e-10 1.87357311e-10 1.05806380e-10] [ 1.86435145e-10 1.87357311e-10 -1.05806380e-10] [-1.95128639e-10 -2.75639107e-10 3.98494800e-10] [ 1.95128639e-10 -2.75639107e-10 -3.98494800e-10] [ 4.98357796e-10 4.55929374e-11 3.50129304e-10] [-4.98357796e-10 4.55929374e-11 -3.50129304e-10] [-7.36759778e-10 -3.65119873e-10 2.10311175e-10] [ 7.36759778e-10 -3.65119873e-10 -2.10311175e-10] [-8.36481525e-11 3.00254431e-11 -6.23449756e-10] [ 8.36481525e-11 3.00254431e-11 6.23449756e-10] [ 2.79331315e-11 1.04607252e-10 5.35639643e-10] [-2.79331315e-11 1.04607252e-10 -5.35639643e-10] [ 4.82335786e-11 -1.78005244e-10 3.02700999e-10] [-4.82335786e-11 -1.78005244e-10 -3.02700999e-10] [ 1.39940981e-10 1.23195121e-10 -1.28453564e-10] [-1.39940981e-10 1.23195121e-10 1.28453564e-10] [-9.32784926e-12 -3.51608239e-11 4.18365551e-11] [ 9.32784926e-12 -3.51608239e-11 -4.18365551e-11] [-1.06371871e-10 7.07931318e-11 6.02269189e-10] [ 1.06371871e-10 7.07931318e-11 -6.02269189e-10] [ 2.37640468e-10 -1.48079771e-10 2.21362882e-10] [-2.37640468e-10 -1.48079771e-10 -2.21362882e-10] [ 1.78602452e-10 -9.57851389e-11 1.56584023e-10] [-1.78602452e-10 -9.57851389e-11 -1.56584023e-10] [-2.08443744e-10 -1.54518307e-10 -9.65746543e-11] [ 2.08443744e-10 -1.54518307e-10 9.65746543e-11]] stress = [ 7.20799781e-13 -5.99141429e-12 2.90950462e-12 3.84887189e-31 -3.88767291e-12 -3.79485797e-31] energy per atom = -4.3472789453865275 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0