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 16:40:45 -459.073261 1.3616 BFGS: 1 16:40:45 -459.282680 0.7084 BFGS: 2 16:40:46 -459.380970 0.3502 BFGS: 3 16:40:46 -459.427515 0.3406 BFGS: 4 16:40:46 -459.476997 0.3219 BFGS: 5 16:40:46 -459.522111 0.2544 BFGS: 6 16:40:46 -459.557744 0.2004 BFGS: 7 16:40:47 -459.585841 0.2476 BFGS: 8 16:40:47 -459.609187 0.2256 BFGS: 9 16:40:47 -459.632231 0.1681 BFGS: 10 16:40:47 -459.651128 0.1773 BFGS: 11 16:40:48 -459.667862 0.1611 BFGS: 12 16:40:48 -459.682455 0.1696 BFGS: 13 16:40:48 -459.696149 0.1911 BFGS: 14 16:40:48 -459.710545 0.1992 BFGS: 15 16:40:48 -459.723638 0.1912 BFGS: 16 16:40:48 -459.733912 0.1417 BFGS: 17 16:40:48 -459.742184 0.1173 BFGS: 18 16:40:48 -459.750593 0.1043 BFGS: 19 16:40:48 -459.759853 0.1102 BFGS: 20 16:40:49 -459.769593 0.1272 BFGS: 21 16:40:49 -459.778821 0.1088 BFGS: 22 16:40:49 -459.787613 0.1118 BFGS: 23 16:40:49 -459.796630 0.1369 BFGS: 24 16:40:49 -459.805495 0.1173 BFGS: 25 16:40:49 -459.813192 0.1122 BFGS: 26 16:40:49 -459.819934 0.0959 BFGS: 27 16:40:50 -459.827455 0.1336 BFGS: 28 16:40:50 -459.833279 0.1393 BFGS: 29 16:40:50 -459.842633 0.1256 BFGS: 30 16:40:51 -459.854160 0.1738 BFGS: 31 16:40:51 -459.861523 0.1297 BFGS: 32 16:40:51 -459.876158 0.0836 BFGS: 33 16:40:52 -459.883189 0.1046 BFGS: 34 16:40:52 -459.892014 0.1143 BFGS: 35 16:40:52 -459.905459 0.1181 BFGS: 36 16:40:53 -459.915211 0.1172 BFGS: 37 16:40:53 -459.921195 0.1111 BFGS: 38 16:40:54 -459.931184 0.1045 BFGS: 39 16:40:54 -459.941600 0.1220 BFGS: 40 16:40:54 -459.948803 0.1864 BFGS: 41 16:40:54 -459.960836 0.2297 BFGS: 42 16:40:55 -459.971718 0.1252 BFGS: 43 16:40:55 -459.984089 0.1332 BFGS: 44 16:40:56 -459.994184 0.1326 BFGS: 45 16:40:56 -460.002032 0.1318 BFGS: 46 16:40:56 -460.012715 0.1057 BFGS: 47 16:40:57 -460.022481 0.0816 BFGS: 48 16:40:57 -460.029718 0.0802 BFGS: 49 16:40:57 -460.036349 0.0932 BFGS: 50 16:40:58 -460.042425 0.1016 BFGS: 51 16:40:59 -460.047371 0.0953 BFGS: 52 16:40:59 -460.052680 0.0845 BFGS: 53 16:40:59 -460.058222 0.1058 BFGS: 54 16:40:59 -460.063896 0.1281 BFGS: 55 16:40:59 -460.069593 0.1011 BFGS: 56 16:41:00 -460.080425 0.2239 BFGS: 57 16:41:00 -460.084259 0.1682 BFGS: 58 16:41:00 -460.090039 0.1580 BFGS: 59 16:41:01 -460.096277 0.1534 BFGS: 60 16:41:01 -460.101036 0.1216 BFGS: 61 16:41:01 -460.105831 0.1100 BFGS: 62 16:41:01 -460.109612 0.0692 BFGS: 63 16:41:01 -460.112355 0.0648 BFGS: 64 16:41:02 -460.114905 0.0935 BFGS: 65 16:41:02 -460.118291 0.1019 BFGS: 66 16:41:02 -460.121868 0.0846 BFGS: 67 16:41:02 -460.125867 0.0792 BFGS: 68 16:41:02 -460.129976 0.0714 BFGS: 69 16:41:03 -460.133926 0.0659 BFGS: 70 16:41:03 -460.137712 0.0729 BFGS: 71 16:41:03 -460.141447 0.0759 BFGS: 72 16:41:03 -460.145316 0.0773 BFGS: 73 16:41:04 -460.149150 0.0791 BFGS: 74 16:41:04 -460.152581 0.0748 BFGS: 75 16:41:05 -460.155890 0.0621 BFGS: 76 16:41:05 -460.159863 0.0715 BFGS: 77 16:41:05 -460.164941 0.0796 BFGS: 78 16:41:06 -460.170186 0.0769 BFGS: 79 16:41:06 -460.175474 0.0859 BFGS: 80 16:41:06 -460.180317 0.0872 BFGS: 81 16:41:07 -460.185434 0.0842 BFGS: 82 16:41:07 -460.188279 0.0871 BFGS: 83 16:41:07 -460.192404 0.0975 BFGS: 84 16:41:08 -460.197356 0.0773 BFGS: 85 16:41:08 -460.200376 0.0624 BFGS: 86 16:41:09 -460.204827 0.0775 BFGS: 87 16:41:09 -460.208932 0.0748 BFGS: 88 16:41:09 -460.213803 0.0949 BFGS: 89 16:41:10 -460.221063 0.1951 BFGS: 90 16:41:10 -460.211365 0.5449 BFGS: 91 16:41:10 -460.238952 0.1151 BFGS: 92 16:41:10 -460.246778 0.0867 BFGS: 93 16:41:10 -460.253176 0.1282 BFGS: 94 16:41:11 -460.258598 0.1123 BFGS: 95 16:41:11 -460.263937 0.0796 BFGS: 96 16:41:11 -460.267647 0.0661 BFGS: 97 16:41:11 -460.271917 0.0690 BFGS: 98 16:41:12 -460.275944 0.1126 BFGS: 99 16:41:12 -460.279998 0.1505 BFGS: 100 16:41:12 -460.284149 0.1272 BFGS: 101 16:41:12 -460.289547 0.0898 BFGS: 102 16:41:13 -460.295752 0.0696 BFGS: 103 16:41:13 -460.299747 0.0865 BFGS: 104 16:41:14 -460.304193 0.0810 BFGS: 105 16:41:14 -460.307995 0.0788 BFGS: 106 16:41:14 -460.310996 0.0573 BFGS: 107 16:41:15 -460.313662 0.0490 BFGS: 108 16:41:15 -460.315689 0.0573 BFGS: 109 16:41:15 -460.318447 0.0591 BFGS: 110 16:41:15 -460.321582 0.0718 BFGS: 111 16:41:16 -460.325180 0.0814 BFGS: 112 16:41:16 -460.328907 0.0723 BFGS: 113 16:41:16 -460.332916 0.0685 BFGS: 114 16:41:16 -460.337463 0.0693 BFGS: 115 16:41:17 -460.340893 0.0622 BFGS: 116 16:41:17 -460.344077 0.0782 BFGS: 117 16:41:17 -460.346657 0.0850 BFGS: 118 16:41:17 -460.349321 0.0753 BFGS: 119 16:41:18 -460.353111 0.0655 BFGS: 120 16:41:18 -460.357896 0.0735 BFGS: 121 16:41:18 -460.361917 0.0714 BFGS: 122 16:41:19 -460.366824 0.0789 BFGS: 123 16:41:19 -460.370876 0.0677 BFGS: 124 16:41:19 -460.374829 0.0657 BFGS: 125 16:41:19 -460.377740 0.0589 BFGS: 126 16:41:20 -460.380819 0.0617 BFGS: 127 16:41:20 -460.383613 0.0613 BFGS: 128 16:41:20 -460.386453 0.0552 BFGS: 129 16:41:21 -460.389441 0.0537 BFGS: 130 16:41:21 -460.392623 0.0524 BFGS: 131 16:41:22 -460.395961 0.0662 BFGS: 132 16:41:22 -460.398897 0.0705 BFGS: 133 16:41:23 -460.402058 0.0639 BFGS: 134 16:41:23 -460.405333 0.0554 BFGS: 135 16:41:24 -460.408989 0.0653 BFGS: 136 16:41:24 -460.412219 0.0696 BFGS: 137 16:41:24 -460.415321 0.0710 BFGS: 138 16:41:25 -460.418396 0.0691 BFGS: 139 16:41:25 -460.421444 0.0662 BFGS: 140 16:41:26 -460.424443 0.0683 BFGS: 141 16:41:26 -460.427999 0.1586 BFGS: 142 16:41:27 -460.434331 0.2813 BFGS: 143 16:41:27 -460.415095 0.6545 BFGS: 144 16:41:28 -460.451764 0.1351 BFGS: 145 16:41:28 -460.456276 0.0701 BFGS: 146 16:41:29 -460.462964 0.0625 BFGS: 147 16:41:29 -460.466229 0.0785 BFGS: 148 16:41:29 -460.468154 0.0679 BFGS: 149 16:41:30 -460.470500 0.0624 BFGS: 150 16:41:31 -460.472583 0.0720 BFGS: 151 16:41:31 -460.475053 0.0745 BFGS: 152 16:41:31 -460.477541 0.0697 BFGS: 153 16:41:31 -460.479728 0.0415 BFGS: 154 16:41:31 -460.481603 0.0501 BFGS: 155 16:41:32 -460.488120 0.1959 BFGS: 156 16:41:32 -460.494121 0.1676 BFGS: 157 16:41:32 -460.500823 0.2239 BFGS: 158 16:41:33 -460.505670 0.2390 BFGS: 159 16:41:33 -460.513572 0.2229 BFGS: 160 16:41:33 -460.520222 0.2087 BFGS: 161 16:41:33 -460.524926 0.1788 BFGS: 162 16:41:34 -460.529565 0.1445 BFGS: 163 16:41:34 -460.533554 0.1069 BFGS: 164 16:41:34 -460.537058 0.0772 BFGS: 165 16:41:35 -460.539735 0.0685 BFGS: 166 16:41:35 -460.542614 0.0720 BFGS: 167 16:41:35 -460.544949 0.0703 BFGS: 168 16:41:35 -460.547233 0.0646 BFGS: 169 16:41:36 -460.549376 0.0668 BFGS: 170 16:41:36 -460.551454 0.0740 BFGS: 171 16:41:36 -460.553433 0.0689 BFGS: 172 16:41:37 -460.555428 0.0583 BFGS: 173 16:41:37 -460.558724 0.1214 BFGS: 174 16:41:37 -460.565893 0.1141 BFGS: 175 16:41:38 -460.569840 0.1158 BFGS: 176 16:41:38 -460.575318 0.0767 BFGS: 177 16:41:38 -460.578594 0.0702 BFGS: 178 16:41:38 -460.582347 0.0974 BFGS: 179 16:41:39 -460.585608 0.0999 BFGS: 180 16:41:39 -460.588719 0.0735 BFGS: 181 16:41:39 -460.592196 0.0584 BFGS: 182 16:41:40 -460.595168 0.0668 BFGS: 183 16:41:40 -460.597685 0.0724 BFGS: 184 16:41:40 -460.602453 0.1074 BFGS: 185 16:41:40 -460.605567 0.1906 BFGS: 186 16:41:41 -460.609443 0.1932 BFGS: 187 16:41:41 -460.604441 2.8872 BFGS: 188 16:41:41 -460.614507 0.2300 BFGS: 189 16:41:42 -460.617420 0.1532 BFGS: 190 16:41:42 -460.621025 0.0783 BFGS: 191 16:41:42 -460.627089 0.1594 BFGS: 192 16:41:43 -460.629979 0.2051 BFGS: 193 16:41:43 -460.633283 0.1363 BFGS: 194 16:41:44 -460.636709 0.1288 BFGS: 195 16:41:44 -460.639280 0.1153 BFGS: 196 16:41:45 -460.641208 0.1018 BFGS: 197 16:41:45 -460.643373 0.0853 BFGS: 198 16:41:45 -460.645188 0.0778 BFGS: 199 16:41:46 -460.646898 0.0720 BFGS: 200 16:41:46 -460.648550 0.0653 BFGS: 201 16:41:46 -460.650161 0.0557 BFGS: 202 16:41:46 -460.651485 0.0456 BFGS: 203 16:41:47 -460.652581 0.0455 BFGS: 204 16:41:48 -460.653651 0.0493 BFGS: 205 16:41:48 -460.654890 0.0437 BFGS: 206 16:41:49 -460.656262 0.0432 BFGS: 207 16:41:50 -460.657601 0.0425 BFGS: 208 16:41:50 -460.658712 0.0485 BFGS: 209 16:41:51 -460.659684 0.0499 BFGS: 210 16:41:51 -460.660556 0.0487 BFGS: 211 16:41:52 -460.661392 0.0504 BFGS: 212 16:41:52 -460.662148 0.0610 BFGS: 213 16:41:53 -460.662856 0.0725 BFGS: 214 16:41:53 -460.663493 0.0800 BFGS: 215 16:41:54 -460.664053 0.0826 BFGS: 216 16:41:54 -460.664515 0.0809 BFGS: 217 16:41:55 -460.664933 0.0778 BFGS: 218 16:41:55 -460.665383 0.0807 BFGS: 219 16:41:55 -460.665893 0.0838 BFGS: 220 16:41:55 -460.666301 0.1387 BFGS: 221 16:41:56 -460.662587 0.1683 BFGS: 222 16:41:56 -460.666768 0.1002 BFGS: 223 16:41:56 -460.667026 0.0883 BFGS: 224 16:41:57 -460.667368 0.0807 BFGS: 225 16:41:57 -460.667588 0.1691 BFGS: 226 16:41:58 -460.668111 0.0811 BFGS: 227 16:41:58 -460.668427 0.0798 BFGS: 228 16:41:58 -460.669603 0.0776 BFGS: 229 16:41:59 -460.669945 0.0745 BFGS: 230 16:41:59 -460.670644 0.0617 BFGS: 231 16:41:59 -460.670977 0.0533 BFGS: 232 16:41:59 -460.671408 0.0416 BFGS: 233 16:42:00 -460.671809 0.0297 BFGS: 234 16:42:00 -460.672245 0.0204 BFGS: 235 16:42:00 -460.672576 0.0167 BFGS: 236 16:42:00 -460.672845 0.0169 BFGS: 237 16:42:01 -460.674471 0.1012 BFGS: 238 16:42:01 -460.675728 0.3283 BFGS: 239 16:42:02 -460.665884 3.4529 BFGS: 240 16:42:02 -460.677037 0.3361 BFGS: 241 16:42:02 -460.678998 0.3326 BFGS: 242 16:42:03 -460.680088 0.2704 BFGS: 243 16:42:03 -460.681015 0.5453 BFGS: 244 16:42:03 -460.681569 0.1163 BFGS: 245 16:42:04 -460.682149 0.0442 BFGS: 246 16:42:04 -460.682865 0.1128 BFGS: 247 16:42:05 -460.683401 0.0892 BFGS: 248 16:42:05 -460.684096 0.0303 BFGS: 249 16:42:05 -460.684732 0.1471 BFGS: 250 16:42:05 -460.685439 0.2074 BFGS: 251 16:42:06 -460.686095 0.1485 BFGS: 252 16:42:06 -460.686586 0.0573 BFGS: 253 16:42:06 -460.686973 0.0276 BFGS: 254 16:42:06 -460.687363 0.0774 BFGS: 255 16:42:07 -460.687863 0.0929 BFGS: 256 16:42:07 -460.689141 0.1184 BFGS: 257 16:42:07 -460.689857 0.1611 BFGS: 258 16:42:07 -460.690784 0.0662 BFGS: 259 16:42:08 -460.693380 0.1557 BFGS: 260 16:42:08 -460.694960 0.3827 BFGS: 261 16:42:08 -460.696586 0.1587 BFGS: 262 16:42:09 -460.698224 0.2155 BFGS: 263 16:42:09 -460.700317 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0.0006 BFGS: 580 16:43:33 -460.811564 0.0006 BFGS: 581 16:43:33 -460.811564 0.0005 BFGS: 582 16:43:34 -460.811564 0.0005 BFGS: 583 16:43:34 -460.811564 0.0005 BFGS: 584 16:43:34 -460.811564 0.0005 BFGS: 585 16:43:34 -460.811564 0.0006 BFGS: 586 16:43:34 -460.811564 0.0006 BFGS: 587 16:43:35 -460.811564 0.0006 BFGS: 588 16:43:35 -460.811564 0.0006 BFGS: 589 16:43:35 -460.811564 0.0005 BFGS: 590 16:43:35 -460.811564 0.0005 BFGS: 591 16:43:35 -460.811564 0.0005 BFGS: 592 16:43:35 -460.811564 0.0005 BFGS: 593 16:43:36 -460.811564 0.0005 BFGS: 594 16:43:36 -460.811564 0.0005 BFGS: 595 16:43:36 -460.811564 0.0005 BFGS: 596 16:43:36 -460.811564 0.0005 BFGS: 597 16:43:37 -460.811564 0.0005 BFGS: 598 16:43:37 -460.811564 0.0005 BFGS: 599 16:43:37 -460.811564 0.0005 BFGS: 600 16:43:37 -460.811564 0.0005 BFGS: 601 16:43:37 -460.811564 0.0005 BFGS: 602 16:43:38 -460.811564 0.0005 BFGS: 603 16:43:38 -460.811564 0.0005 BFGS: 604 16:43:38 -460.811564 0.0005 BFGS: 605 16:43:39 -460.811564 0.0005 BFGS: 606 16:43:39 -460.811564 0.0005 BFGS: 607 16:43:39 -460.811564 0.0005 BFGS: 608 16:43:39 -460.811564 0.0005 BFGS: 609 16:43:39 -460.811564 0.0005 BFGS: 610 16:43:40 -460.811564 0.0005 BFGS: 611 16:43:40 -460.811564 0.0005 BFGS: 612 16:43:40 -460.811564 0.0005 BFGS: 613 16:43:40 -460.811564 0.0005 BFGS: 614 16:43:40 -460.811564 0.0005 BFGS: 615 16:43:41 -460.811564 0.0005 BFGS: 616 16:43:41 -460.811564 0.0005 BFGS: 617 16:43:41 -460.811564 0.0005 BFGS: 618 16:43:41 -460.811564 0.0005 BFGS: 619 16:43:42 -460.811564 0.0005 BFGS: 620 16:43:42 -460.811564 0.0005 BFGS: 621 16:43:42 -460.811564 0.0005 BFGS: 622 16:43:42 -460.811564 0.0005 BFGS: 623 16:43:43 -460.811565 0.0005 BFGS: 624 16:43:43 -460.811565 0.0005 BFGS: 625 16:43:43 -460.811565 0.0005 BFGS: 626 16:43:43 -460.811565 0.0005 BFGS: 627 16:43:44 -460.811565 0.0005 BFGS: 628 16:43:44 -460.811565 0.0006 BFGS: 629 16:43:44 -460.811565 0.0006 BFGS: 630 16:43:44 -460.811565 0.0007 BFGS: 631 16:43:45 -460.811565 0.0008 BFGS: 632 16:43:45 -460.811565 0.0009 BFGS: 633 16:43:46 -460.811565 0.0011 BFGS: 634 16:43:46 -460.811565 0.0016 BFGS: 635 16:43:46 -460.811565 0.0020 BFGS: 636 16:43:46 -460.811565 0.0018 BFGS: 637 16:43:46 -460.811565 0.0009 BFGS: 638 16:43:47 -460.811565 0.0003 BFGS: 639 16:43:47 -460.811565 0.0003 BFGS: 640 16:43:47 -460.811565 0.0003 BFGS: 641 16:43:47 -460.811565 0.0003 BFGS: 642 16:43:47 -460.811565 0.0003 BFGS: 643 16:43:47 -460.811565 0.0003 BFGS: 644 16:43:48 -460.811565 0.0003 BFGS: 645 16:43:48 -460.811565 0.0004 BFGS: 646 16:43:48 -460.811565 0.0006 BFGS: 647 16:43:48 -460.811565 0.0009 BFGS: 648 16:43:48 -460.811566 0.0013 BFGS: 649 16:43:48 -460.811566 0.0014 BFGS: 650 16:43:48 -460.811566 0.0010 BFGS: 651 16:43:49 -460.811566 0.0003 BFGS: 652 16:43:49 -460.811566 0.0003 BFGS: 653 16:43:49 -460.811566 0.0003 BFGS: 654 16:43:49 -460.811566 0.0003 BFGS: 655 16:43:49 -460.811566 0.0003 BFGS: 656 16:43:49 -460.811566 0.0003 BFGS: 657 16:43:49 -460.811566 0.0003 BFGS: 658 16:43:50 -460.811566 0.0003 BFGS: 659 16:43:50 -460.811566 0.0003 BFGS: 660 16:43:50 -460.811566 0.0003 BFGS: 661 16:43:50 -460.811566 0.0003 BFGS: 662 16:43:50 -460.811566 0.0003 BFGS: 663 16:43:51 -460.811566 0.0003 BFGS: 664 16:43:51 -460.811566 0.0004 BFGS: 665 16:43:51 -460.811566 0.0004 BFGS: 666 16:43:51 -460.811566 0.0004 BFGS: 667 16:43:51 -460.811566 0.0003 BFGS: 668 16:43:52 -460.811566 0.0003 BFGS: 669 16:43:52 -460.811566 0.0003 BFGS: 670 16:43:52 -460.811566 0.0003 BFGS: 671 16:43:52 -460.811566 0.0003 BFGS: 672 16:43:52 -460.811566 0.0003 BFGS: 673 16:43:52 -460.811566 0.0003 BFGS: 674 16:43:53 -460.811566 0.0003 BFGS: 675 16:43:53 -460.811566 0.0003 BFGS: 676 16:43:53 -460.811566 0.0003 BFGS: 677 16:43:53 -460.811566 0.0004 BFGS: 678 16:43:54 -460.811566 0.0004 BFGS: 679 16:43:54 -460.811566 0.0004 BFGS: 680 16:43:54 -460.811566 0.0006 BFGS: 681 16:43:54 -460.811566 0.0008 BFGS: 682 16:43:55 -460.811567 0.0010 BFGS: 683 16:43:55 -460.811567 0.0008 BFGS: 684 16:43:55 -460.811567 0.0004 BFGS: 685 16:43:55 -460.811567 0.0001 BFGS: 686 16:43:55 -460.811567 0.0001 BFGS: 687 16:43:55 -460.811567 0.0001 BFGS: 688 16:43:56 -460.811567 0.0001 BFGS: 689 16:43:56 -460.811567 0.0001 BFGS: 690 16:43:56 -460.811567 0.0001 BFGS: 691 16:43:56 -460.811567 0.0001 BFGS: 692 16:43:56 -460.811567 0.0001 BFGS: 693 16:43:57 -460.811567 0.0001 BFGS: 694 16:43:57 -460.811567 0.0001 BFGS: 695 16:43:57 -460.811567 0.0001 BFGS: 696 16:43:58 -460.811567 0.0001 BFGS: 697 16:43:58 -460.811567 0.0001 BFGS: 698 16:43:58 -460.811567 0.0001 BFGS: 699 16:43:58 -460.811567 0.0001 BFGS: 700 16:43:58 -460.811567 0.0002 BFGS: 701 16:43:58 -460.811567 0.0002 BFGS: 702 16:43:58 -460.811567 0.0003 BFGS: 703 16:43:59 -460.811567 0.0005 BFGS: 704 16:43:59 -460.811567 0.0008 BFGS: 705 16:43:59 -460.811567 0.0012 BFGS: 706 16:44:00 -460.811567 0.0016 BFGS: 707 16:44:00 -460.811568 0.0017 BFGS: 708 16:44:00 -460.811568 0.0011 BFGS: 709 16:44:00 -460.811568 0.0003 BFGS: 710 16:44:00 -460.811568 0.0000 BFGS: 711 16:44:00 -460.811568 0.0000 BFGS: 712 16:44:00 -460.811568 0.0000 BFGS: 713 16:44:01 -460.811568 0.0000 BFGS: 714 16:44:01 -460.811568 0.0000 BFGS: 715 16:44:01 -460.811568 0.0000 BFGS: 716 16:44:01 -460.811568 0.0000 BFGS: 717 16:44:01 -460.811568 0.0000 BFGS: 718 16:44:01 -460.811568 0.0000 BFGS: 719 16:44:02 -460.811568 0.0000 BFGS: 720 16:44:02 -460.811568 0.0000 BFGS: 721 16:44:02 -460.811568 0.0000 BFGS: 722 16:44:02 -460.811568 0.0000 BFGS: 723 16:44:02 -460.811568 0.0000 BFGS: 724 16:44:02 -460.811568 0.0000 BFGS: 725 16:44:03 -460.811568 0.0000 BFGS: 726 16:44:03 -460.811568 0.0000 BFGS: 727 16:44:03 -460.811568 0.0000 BFGS: 728 16:44:03 -460.811568 0.0000 BFGS: 729 16:44:04 -460.811568 0.0000 BFGS: 730 16:44:04 -460.811568 0.0000 BFGS: 731 16:44:05 -460.811568 0.0000 BFGS: 732 16:44:05 -460.811568 0.0000 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