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: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== 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 16:39:32 -462.457137 2.2499 BFGS: 1 16:39:32 -462.895143 1.1194 BFGS: 2 16:39:33 -462.998447 0.3324 BFGS: 3 16:39:33 -463.025774 0.2111 BFGS: 4 16:39:33 -463.057186 0.1921 BFGS: 5 16:39:33 -463.067714 0.1677 BFGS: 6 16:39:34 -463.078006 0.1233 BFGS: 7 16:39:34 -463.085697 0.1147 BFGS: 8 16:39:35 -463.093191 0.1197 BFGS: 9 16:39:36 -463.099578 0.1320 BFGS: 10 16:39:36 -463.106256 0.1090 BFGS: 11 16:39:37 -463.113056 0.0982 BFGS: 12 16:39:38 -463.119361 0.1063 BFGS: 13 16:39:38 -463.124848 0.1118 BFGS: 14 16:39:39 -463.130174 0.1153 BFGS: 15 16:39:40 -463.135556 0.0977 BFGS: 16 16:39:40 -463.140537 0.0675 BFGS: 17 16:39:41 -463.144992 0.0946 BFGS: 18 16:39:42 -463.149461 0.1161 BFGS: 19 16:39:42 -463.154325 0.1052 BFGS: 20 16:39:43 -463.159160 0.0811 BFGS: 21 16:39:44 -463.163143 0.0641 BFGS: 22 16:39:45 -463.166223 0.0754 BFGS: 23 16:39:46 -463.169014 0.0768 BFGS: 24 16:39:46 -463.171821 0.0653 BFGS: 25 16:39:47 -463.174361 0.0605 BFGS: 26 16:39:47 -463.176580 0.0594 BFGS: 27 16:39:48 -463.178866 0.0641 BFGS: 28 16:39:49 -463.181552 0.0671 BFGS: 29 16:39:49 -463.184414 0.0560 BFGS: 30 16:39:50 -463.187111 0.0715 BFGS: 31 16:39:50 -463.189729 0.0731 BFGS: 32 16:39:51 -463.192496 0.0723 BFGS: 33 16:39:52 -463.195227 0.0580 BFGS: 34 16:39:53 -463.197474 0.0596 BFGS: 35 16:39:53 -463.199266 0.0553 BFGS: 36 16:39:54 -463.200978 0.0545 BFGS: 37 16:39:55 -463.202869 0.0611 BFGS: 38 16:39:56 -463.204806 0.0551 BFGS: 39 16:39:57 -463.206542 0.0570 BFGS: 40 16:39:57 -463.208184 0.0490 BFGS: 41 16:39:58 -463.209983 0.0610 BFGS: 42 16:39:58 -463.211910 0.0600 BFGS: 43 16:39:59 -463.213809 0.0618 BFGS: 44 16:40:00 -463.215817 0.0732 BFGS: 45 16:40:00 -463.218166 0.0673 BFGS: 46 16:40:01 -463.220652 0.0627 BFGS: 47 16:40:02 -463.222855 0.0522 BFGS: 48 16:40:03 -463.224742 0.0622 BFGS: 49 16:40:03 -463.226678 0.0714 BFGS: 50 16:40:04 -463.228998 0.0621 BFGS: 51 16:40:05 -463.231455 0.0740 BFGS: 52 16:40:06 -463.233509 0.0647 BFGS: 53 16:40:06 -463.235195 0.0425 BFGS: 54 16:40:07 -463.237006 0.0625 BFGS: 55 16:40:08 -463.239166 0.0787 BFGS: 56 16:40:09 -463.241374 0.0589 BFGS: 57 16:40:09 -463.243078 0.0468 BFGS: 58 16:40:10 -463.244200 0.0390 BFGS: 59 16:40:11 -463.245206 0.0355 BFGS: 60 16:40:11 -463.246131 0.0295 BFGS: 61 16:40:12 -463.246922 0.0326 BFGS: 62 16:40:13 -463.247722 0.0361 BFGS: 63 16:40:14 -463.248708 0.0439 BFGS: 64 16:40:15 -463.249893 0.0457 BFGS: 65 16:40:16 -463.251127 0.0421 BFGS: 66 16:40:17 -463.252323 0.0385 BFGS: 67 16:40:18 -463.253564 0.0419 BFGS: 68 16:40:19 -463.254921 0.0368 BFGS: 69 16:40:19 -463.256320 0.0448 BFGS: 70 16:40:20 -463.257698 0.0423 BFGS: 71 16:40:20 -463.259155 0.0505 BFGS: 72 16:40:22 -463.260814 0.0551 BFGS: 73 16:40:22 -463.262606 0.0456 BFGS: 74 16:40:23 -463.264330 0.0446 BFGS: 75 16:40:23 -463.265846 0.0467 BFGS: 76 16:40:24 -463.267182 0.0432 BFGS: 77 16:40:24 -463.268430 0.0400 BFGS: 78 16:40:25 -463.269656 0.0419 BFGS: 79 16:40:26 -463.270934 0.0384 BFGS: 80 16:40:27 -463.272348 0.0505 BFGS: 81 16:40:27 -463.273889 0.0508 BFGS: 82 16:40:28 -463.275485 0.0432 BFGS: 83 16:40:29 -463.277159 0.0533 BFGS: 84 16:40:29 -463.279023 0.0507 BFGS: 85 16:40:31 -463.281068 0.0543 BFGS: 86 16:40:31 -463.283128 0.0511 BFGS: 87 16:40:32 -463.285205 0.0551 BFGS: 88 16:40:33 -463.287361 0.0631 BFGS: 89 16:40:33 -463.289589 0.0709 BFGS: 90 16:40:34 -463.292000 0.0721 BFGS: 91 16:40:34 -463.294414 0.0688 BFGS: 92 16:40:35 -463.297010 0.0662 BFGS: 93 16:40:36 -463.299381 0.0625 BFGS: 94 16:40:37 -463.302002 0.0556 BFGS: 95 16:40:37 -463.304072 0.0529 BFGS: 96 16:40:38 -463.306623 0.0536 BFGS: 97 16:40:38 -463.308394 0.0532 BFGS: 98 16:40:39 -463.310793 0.0573 BFGS: 99 16:40:40 -463.312823 0.0611 BFGS: 100 16:40:40 -463.315545 0.0611 BFGS: 101 16:40:41 -463.318122 0.0666 BFGS: 102 16:40:42 -463.320779 0.0731 BFGS: 103 16:40:42 -463.323083 0.0644 BFGS: 104 16:40:43 -463.325431 0.0522 BFGS: 105 16:40:44 -463.327568 0.0563 BFGS: 106 16:40:44 -463.329610 0.0502 BFGS: 107 16:40:45 -463.331347 0.0457 BFGS: 108 16:40:46 -463.332869 0.0406 BFGS: 109 16:40:47 -463.334311 0.0463 BFGS: 110 16:40:47 -463.335807 0.0469 BFGS: 111 16:40:48 -463.337396 0.0457 BFGS: 112 16:40:49 -463.339067 0.0528 BFGS: 113 16:40:49 -463.340715 0.0504 BFGS: 114 16:40:50 -463.342203 0.0460 BFGS: 115 16:40:51 -463.343483 0.0377 BFGS: 116 16:40:51 -463.344663 0.0369 BFGS: 117 16:40:52 -463.345873 0.0465 BFGS: 118 16:40:53 -463.347159 0.0524 BFGS: 119 16:40:53 -463.348472 0.0438 BFGS: 120 16:40:54 -463.349753 0.0441 BFGS: 121 16:40:55 -463.351016 0.0462 BFGS: 122 16:40:55 -463.352286 0.0538 BFGS: 123 16:40:56 -463.353526 0.0487 BFGS: 124 16:40:57 -463.354653 0.0330 BFGS: 125 16:40:57 -463.355599 0.0285 BFGS: 126 16:40:58 -463.356388 0.0434 BFGS: 127 16:40:58 -463.357095 0.0463 BFGS: 128 16:40:59 -463.357773 0.0294 BFGS: 129 16:40:59 -463.358434 0.0255 BFGS: 130 16:40:59 -463.359069 0.0280 BFGS: 131 16:40:59 -463.359675 0.0398 BFGS: 132 16:40:59 -463.360249 0.0323 BFGS: 133 16:41:00 -463.360763 0.0205 BFGS: 134 16:41:00 -463.361188 0.0230 BFGS: 135 16:41:00 -463.361545 0.0259 BFGS: 136 16:41:00 -463.361887 0.0238 BFGS: 137 16:41:00 -463.362241 0.0202 BFGS: 138 16:41:01 -463.362601 0.0198 BFGS: 139 16:41:01 -463.362969 0.0272 BFGS: 140 16:41:01 -463.363395 0.0341 BFGS: 141 16:41:02 -463.363971 0.0348 BFGS: 142 16:41:03 -463.364748 0.0440 BFGS: 143 16:41:03 -463.365649 0.0445 BFGS: 144 16:41:04 -463.366492 0.0348 BFGS: 145 16:41:04 -463.367174 0.0290 BFGS: 146 16:41:05 -463.367726 0.0280 BFGS: 147 16:41:06 -463.368206 0.0238 BFGS: 148 16:41:06 -463.368636 0.0249 BFGS: 149 16:41:07 -463.369032 0.0274 BFGS: 150 16:41:07 -463.369404 0.0202 BFGS: 151 16:41:08 -463.369722 0.0168 BFGS: 152 16:41:09 -463.369955 0.0145 BFGS: 153 16:41:10 -463.370122 0.0131 BFGS: 154 16:41:10 -463.370268 0.0132 BFGS: 155 16:41:11 -463.370409 0.0142 BFGS: 156 16:41:11 -463.370535 0.0141 BFGS: 157 16:41:12 -463.370650 0.0126 BFGS: 158 16:41:13 -463.370778 0.0137 BFGS: 159 16:41:13 -463.370939 0.0181 BFGS: 160 16:41:14 -463.371119 0.0150 BFGS: 161 16:41:14 -463.371282 0.0137 BFGS: 162 16:41:15 -463.371418 0.0117 BFGS: 163 16:41:16 -463.371552 0.0140 BFGS: 164 16:41:17 -463.371704 0.0163 BFGS: 165 16:41:17 -463.371865 0.0164 BFGS: 166 16:41:18 -463.372019 0.0196 BFGS: 167 16:41:18 -463.372178 0.0190 BFGS: 168 16:41:19 -463.372366 0.0193 BFGS: 169 16:41:19 -463.372575 0.0191 BFGS: 170 16:41:20 -463.372756 0.0205 BFGS: 171 16:41:21 -463.372888 0.0164 BFGS: 172 16:41:21 -463.372999 0.0103 BFGS: 173 16:41:22 -463.373122 0.0130 BFGS: 174 16:41:22 -463.373264 0.0160 BFGS: 175 16:41:23 -463.373415 0.0179 BFGS: 176 16:41:23 -463.373573 0.0165 BFGS: 177 16:41:24 -463.373747 0.0144 BFGS: 178 16:41:25 -463.373924 0.0143 BFGS: 179 16:41:25 -463.374074 0.0115 BFGS: 180 16:41:26 -463.374188 0.0128 BFGS: 181 16:41:27 -463.374293 0.0119 BFGS: 182 16:41:27 -463.374413 0.0137 BFGS: 183 16:41:28 -463.374545 0.0138 BFGS: 184 16:41:28 -463.374677 0.0130 BFGS: 185 16:41:29 -463.374812 0.0117 BFGS: 186 16:41:29 -463.374965 0.0131 BFGS: 187 16:41:30 -463.375128 0.0145 BFGS: 188 16:41:30 -463.375262 0.0114 BFGS: 189 16:41:31 -463.375353 0.0102 BFGS: 190 16:41:32 -463.375428 0.0099 BFGS: 191 16:41:32 -463.375512 0.0110 BFGS: 192 16:41:33 -463.375602 0.0107 BFGS: 193 16:41:34 -463.375680 0.0083 BFGS: 194 16:41:34 -463.375748 0.0096 BFGS: 195 16:41:35 -463.375827 0.0111 BFGS: 196 16:41:35 -463.375935 0.0127 BFGS: 197 16:41:36 -463.376058 0.0119 BFGS: 198 16:41:36 -463.376162 0.0125 BFGS: 199 16:41:37 -463.376237 0.0115 BFGS: 200 16:41:38 -463.376300 0.0103 BFGS: 201 16:41:38 -463.376367 0.0101 BFGS: 202 16:41:39 -463.376429 0.0104 BFGS: 203 16:41:39 -463.376479 0.0095 BFGS: 204 16:41:40 -463.376522 0.0074 BFGS: 205 16:41:40 -463.376568 0.0087 BFGS: 206 16:41:41 -463.376616 0.0072 BFGS: 207 16:41:42 -463.376663 0.0083 BFGS: 208 16:41:42 -463.376707 0.0086 BFGS: 209 16:41:43 -463.376758 0.0101 BFGS: 210 16:41:43 -463.376818 0.0116 BFGS: 211 16:41:44 -463.376883 0.0121 BFGS: 212 16:41:45 -463.376947 0.0113 BFGS: 213 16:41:45 -463.377013 0.0096 BFGS: 214 16:41:46 -463.377089 0.0102 BFGS: 215 16:41:46 -463.377174 0.0098 BFGS: 216 16:41:47 -463.377254 0.0104 BFGS: 217 16:41:47 -463.377320 0.0090 BFGS: 218 16:41:47 -463.377380 0.0082 BFGS: 219 16:41:48 -463.377440 0.0077 BFGS: 220 16:41:48 -463.377496 0.0088 BFGS: 221 16:41:48 -463.377545 0.0097 BFGS: 222 16:41:48 -463.377591 0.0082 BFGS: 223 16:41:48 -463.377640 0.0073 BFGS: 224 16:41:49 -463.377687 0.0074 BFGS: 225 16:41:50 -463.377724 0.0072 BFGS: 226 16:41:50 -463.377752 0.0079 BFGS: 227 16:41:51 -463.377777 0.0064 BFGS: 228 16:41:51 -463.377803 0.0059 BFGS: 229 16:41:52 -463.377826 0.0052 BFGS: 230 16:41:53 -463.377847 0.0061 BFGS: 231 16:41:53 -463.377869 0.0060 BFGS: 232 16:41:54 -463.377893 0.0069 BFGS: 233 16:41:54 -463.377921 0.0069 BFGS: 234 16:41:55 -463.377950 0.0055 BFGS: 235 16:41:55 -463.377981 0.0071 BFGS: 236 16:41:56 -463.378015 0.0067 BFGS: 237 16:41:57 -463.378049 0.0078 BFGS: 238 16:41:57 -463.378078 0.0076 BFGS: 239 16:41:57 -463.378102 0.0064 BFGS: 240 16:41:58 -463.378126 0.0060 BFGS: 241 16:41:58 -463.378153 0.0064 BFGS: 242 16:41:59 -463.378179 0.0056 BFGS: 243 16:41:59 -463.378203 0.0059 BFGS: 244 16:42:00 -463.378230 0.0079 BFGS: 245 16:42:00 -463.378261 0.0081 BFGS: 246 16:42:01 -463.378294 0.0068 BFGS: 247 16:42:01 -463.378323 0.0061 BFGS: 248 16:42:02 -463.378349 0.0065 BFGS: 249 16:42:02 -463.378379 0.0067 BFGS: 250 16:42:03 -463.378417 0.0090 BFGS: 251 16:42:03 -463.378459 0.0090 BFGS: 252 16:42:04 -463.378494 0.0087 BFGS: 253 16:42:04 -463.378520 0.0075 BFGS: 254 16:42:05 -463.378544 0.0057 BFGS: 255 16:42:05 -463.378570 0.0075 BFGS: 256 16:42:06 -463.378594 0.0059 BFGS: 257 16:42:06 -463.378611 0.0049 BFGS: 258 16:42:07 -463.378623 0.0044 BFGS: 259 16:42:08 -463.378636 0.0044 BFGS: 260 16:42:08 -463.378654 0.0057 BFGS: 261 16:42:09 -463.378675 0.0058 BFGS: 262 16:42:09 -463.378698 0.0053 BFGS: 263 16:42:10 -463.378724 0.0063 BFGS: 264 16:42:11 -463.378757 0.0072 BFGS: 265 16:42:11 -463.378799 0.0089 BFGS: 266 16:42:12 -463.378839 0.0085 BFGS: 267 16:42:12 -463.378869 0.0051 BFGS: 268 16:42:13 -463.378891 0.0057 BFGS: 269 16:42:13 -463.378913 0.0062 BFGS: 270 16:42:14 -463.378938 0.0074 BFGS: 271 16:42:14 -463.378962 0.0053 BFGS: 272 16:42:15 -463.378982 0.0055 BFGS: 273 16:42:15 -463.379001 0.0052 BFGS: 274 16:42:16 -463.379023 0.0070 BFGS: 275 16:42:16 -463.379046 0.0069 BFGS: 276 16:42:17 -463.379062 0.0050 BFGS: 277 16:42:17 -463.379072 0.0036 BFGS: 278 16:42:18 -463.379080 0.0031 BFGS: 279 16:42:18 -463.379088 0.0038 BFGS: 280 16:42:19 -463.379094 0.0028 BFGS: 281 16:42:19 -463.379100 0.0030 BFGS: 282 16:42:20 -463.379106 0.0033 BFGS: 283 16:42:20 -463.379116 0.0048 BFGS: 284 16:42:21 -463.379129 0.0055 BFGS: 285 16:42:22 -463.379145 0.0047 BFGS: 286 16:42:22 -463.379160 0.0051 BFGS: 287 16:42:23 -463.379174 0.0045 BFGS: 288 16:42:23 -463.379190 0.0052 BFGS: 289 16:42:24 -463.379209 0.0055 BFGS: 290 16:42:24 -463.379233 0.0055 BFGS: 291 16:42:25 -463.379259 0.0074 BFGS: 292 16:42:25 -463.379289 0.0078 BFGS: 293 16:42:26 -463.379324 0.0078 BFGS: 294 16:42:27 -463.379359 0.0063 BFGS: 295 16:42:27 -463.379384 0.0051 BFGS: 296 16:42:28 -463.379401 0.0050 BFGS: 297 16:42:29 -463.379416 0.0041 BFGS: 298 16:42:29 -463.379429 0.0040 BFGS: 299 16:42:29 -463.379439 0.0028 BFGS: 300 16:42:30 -463.379445 0.0031 BFGS: 301 16:42:30 -463.379451 0.0033 BFGS: 302 16:42:31 -463.379461 0.0038 BFGS: 303 16:42:32 -463.379473 0.0037 BFGS: 304 16:42:33 -463.379484 0.0027 BFGS: 305 16:42:34 -463.379491 0.0026 BFGS: 306 16:42:34 -463.379496 0.0028 BFGS: 307 16:42:35 -463.379504 0.0027 BFGS: 308 16:42:35 -463.379513 0.0032 BFGS: 309 16:42:36 -463.379523 0.0032 BFGS: 310 16:42:37 -463.379534 0.0039 BFGS: 311 16:42:37 -463.379546 0.0039 BFGS: 312 16:42:38 -463.379562 0.0041 BFGS: 313 16:42:38 -463.379579 0.0039 BFGS: 314 16:42:39 -463.379594 0.0040 BFGS: 315 16:42:40 -463.379607 0.0042 BFGS: 316 16:42:40 -463.379620 0.0042 BFGS: 317 16:42:40 -463.379636 0.0040 BFGS: 318 16:42:41 -463.379649 0.0041 BFGS: 319 16:42:41 -463.379660 0.0039 BFGS: 320 16:42:42 -463.379671 0.0038 BFGS: 321 16:42:42 -463.379686 0.0045 BFGS: 322 16:42:43 -463.379704 0.0043 BFGS: 323 16:42:43 -463.379722 0.0055 BFGS: 324 16:42:44 -463.379738 0.0056 BFGS: 325 16:42:44 -463.379757 0.0049 BFGS: 326 16:42:45 -463.379780 0.0049 BFGS: 327 16:42:45 -463.379807 0.0060 BFGS: 328 16:42:46 -463.379833 0.0064 BFGS: 329 16:42:46 -463.379857 0.0061 BFGS: 330 16:42:47 -463.379883 0.0059 BFGS: 331 16:42:48 -463.379910 0.0062 BFGS: 332 16:42:48 -463.379931 0.0054 BFGS: 333 16:42:49 -463.379945 0.0041 BFGS: 334 16:42:49 -463.379956 0.0037 BFGS: 335 16:42:50 -463.379969 0.0033 BFGS: 336 16:42:51 -463.379982 0.0036 BFGS: 337 16:42:51 -463.379992 0.0033 BFGS: 338 16:42:52 -463.380001 0.0034 BFGS: 339 16:42:53 -463.380011 0.0032 BFGS: 340 16:42:54 -463.380024 0.0039 BFGS: 341 16:42:54 -463.380036 0.0035 BFGS: 342 16:42:55 -463.380045 0.0031 BFGS: 343 16:42:56 -463.380051 0.0025 BFGS: 344 16:42:56 -463.380056 0.0019 BFGS: 345 16:42:57 -463.380061 0.0028 BFGS: 346 16:42:58 -463.380065 0.0029 BFGS: 347 16:42:58 -463.380069 0.0029 BFGS: 348 16:42:59 -463.380077 0.0028 BFGS: 349 16:42:59 -463.380090 0.0036 BFGS: 350 16:43:00 -463.380110 0.0054 BFGS: 351 16:43:01 -463.380139 0.0071 BFGS: 352 16:43:01 -463.380179 0.0091 BFGS: 353 16:43:02 -463.380240 0.0119 BFGS: 354 16:43:02 -463.380333 0.0130 BFGS: 355 16:43:03 -463.380449 0.0111 BFGS: 356 16:43:03 -463.380556 0.0100 BFGS: 357 16:43:04 -463.380633 0.0100 BFGS: 358 16:43:04 -463.380691 0.0097 BFGS: 359 16:43:05 -463.380763 0.0082 BFGS: 360 16:43:05 -463.380844 0.0088 BFGS: 361 16:43:06 -463.380918 0.0089 BFGS: 362 16:43:06 -463.380976 0.0095 BFGS: 363 16:43:07 -463.381032 0.0096 BFGS: 364 16:43:07 -463.381090 0.0072 BFGS: 365 16:43:08 -463.381135 0.0052 BFGS: 366 16:43:08 -463.381158 0.0048 BFGS: 367 16:43:09 -463.381171 0.0044 BFGS: 368 16:43:09 -463.381184 0.0040 BFGS: 369 16:43:10 -463.381204 0.0045 BFGS: 370 16:43:11 -463.381231 0.0066 BFGS: 371 16:43:11 -463.381270 0.0087 BFGS: 372 16:43:11 -463.381335 0.0105 BFGS: 373 16:43:12 -463.381445 0.0124 BFGS: 374 16:43:12 -463.381568 0.0131 BFGS: 375 16:43:13 -463.381703 0.0130 BFGS: 376 16:43:13 -463.381841 0.0132 BFGS: 377 16:43:14 -463.381973 0.0131 BFGS: 378 16:43:14 -463.382091 0.0127 BFGS: 379 16:43:14 -463.382187 0.0119 BFGS: 380 16:43:14 -463.382257 0.0106 BFGS: 381 16:43:15 -463.382300 0.0083 BFGS: 382 16:43:15 -463.382318 0.0063 BFGS: 383 16:43:15 -463.382345 0.0035 BFGS: 384 16:43:15 -463.382354 0.0032 BFGS: 385 16:43:15 -463.382360 0.0035 BFGS: 386 16:43:15 -463.382368 0.0038 BFGS: 387 16:43:15 -463.382384 0.0044 BFGS: 388 16:43:16 -463.382409 0.0060 BFGS: 389 16:43:16 -463.382448 0.0084 BFGS: 390 16:43:16 -463.382500 0.0097 BFGS: 391 16:43:16 -463.382558 0.0086 BFGS: 392 16:43:16 -463.382609 0.0059 BFGS: 393 16:43:17 -463.382639 0.0038 BFGS: 394 16:43:17 -463.382651 0.0024 BFGS: 395 16:43:18 -463.382654 0.0019 BFGS: 396 16:43:18 -463.382657 0.0015 BFGS: 397 16:43:19 -463.382658 0.0010 BFGS: 398 16:43:19 -463.382659 0.0009 BFGS: 399 16:43:20 -463.382660 0.0008 BFGS: 400 16:43:21 -463.382660 0.0008 BFGS: 401 16:43:21 -463.382661 0.0009 BFGS: 402 16:43:22 -463.382662 0.0012 BFGS: 403 16:43:23 -463.382664 0.0014 BFGS: 404 16:43:23 -463.382669 0.0025 BFGS: 405 16:43:24 -463.382676 0.0037 BFGS: 406 16:43:24 -463.382685 0.0042 BFGS: 407 16:43:24 -463.382691 0.0033 BFGS: 408 16:43:25 -463.382695 0.0018 BFGS: 409 16:43:25 -463.382697 0.0012 BFGS: 410 16:43:26 -463.382698 0.0008 BFGS: 411 16:43:26 -463.382698 0.0007 BFGS: 412 16:43:26 -463.382698 0.0006 BFGS: 413 16:43:27 -463.382698 0.0006 BFGS: 414 16:43:27 -463.382698 0.0006 BFGS: 415 16:43:27 -463.382698 0.0006 BFGS: 416 16:43:27 -463.382698 0.0006 BFGS: 417 16:43:27 -463.382698 0.0006 BFGS: 418 16:43:28 -463.382699 0.0006 BFGS: 419 16:43:28 -463.382699 0.0008 BFGS: 420 16:43:28 -463.382700 0.0014 BFGS: 421 16:43:28 -463.382701 0.0021 BFGS: 422 16:43:28 -463.382704 0.0027 BFGS: 423 16:43:28 -463.382707 0.0031 BFGS: 424 16:43:28 -463.382713 0.0032 BFGS: 425 16:43:29 -463.382723 0.0034 BFGS: 426 16:43:29 -463.382737 0.0038 BFGS: 427 16:43:29 -463.382753 0.0036 BFGS: 428 16:43:29 -463.382766 0.0035 BFGS: 429 16:43:29 -463.382773 0.0025 BFGS: 430 16:43:29 -463.382777 0.0016 BFGS: 431 16:43:29 -463.382779 0.0008 BFGS: 432 16:43:30 -463.382779 0.0004 BFGS: 433 16:43:30 -463.382779 0.0003 BFGS: 434 16:43:30 -463.382779 0.0002 BFGS: 435 16:43:30 -463.382779 0.0001 BFGS: 436 16:43:30 -463.382779 0.0001 BFGS: 437 16:43:30 -463.382779 0.0001 BFGS: 438 16:43:31 -463.382779 0.0001 BFGS: 439 16:43:31 -463.382779 0.0001 BFGS: 440 16:43:32 -463.382779 0.0001 BFGS: 441 16:43:32 -463.382779 0.0001 BFGS: 442 16:43:33 -463.382779 0.0001 BFGS: 443 16:43:33 -463.382779 0.0001 BFGS: 444 16:43:34 -463.382779 0.0002 BFGS: 445 16:43:34 -463.382779 0.0003 BFGS: 446 16:43:35 -463.382780 0.0004 BFGS: 447 16:43:35 -463.382780 0.0005 BFGS: 448 16:43:36 -463.382780 0.0007 BFGS: 449 16:43:36 -463.382780 0.0009 BFGS: 450 16:43:37 -463.382781 0.0013 BFGS: 451 16:43:37 -463.382782 0.0016 BFGS: 452 16:43:37 -463.382784 0.0016 BFGS: 453 16:43:37 -463.382785 0.0013 BFGS: 454 16:43:37 -463.382787 0.0011 BFGS: 455 16:43:37 -463.382787 0.0009 BFGS: 456 16:43:38 -463.382788 0.0006 BFGS: 457 16:43:38 -463.382788 0.0004 BFGS: 458 16:43:38 -463.382788 0.0002 BFGS: 459 16:43:38 -463.382788 0.0000 BFGS: 460 16:43:39 -463.382788 0.0000 BFGS: 461 16:43:39 -463.382788 0.0000 BFGS: 462 16:43:39 -463.382788 0.0000 BFGS: 463 16:43:39 -463.382788 0.0000 BFGS: 464 16:43:40 -463.382788 0.0000 BFGS: 465 16:43:40 -463.382788 0.0000 BFGS: 466 16:43:40 -463.382788 0.0000 BFGS: 467 16:43:40 -463.382788 0.0000 BFGS: 468 16:43:40 -463.382788 0.0000 BFGS: 469 16:43:40 -463.382788 0.0000 BFGS: 470 16:43:41 -463.382788 0.0000 BFGS: 471 16:43:41 -463.382788 0.0000 BFGS: 472 16:43:41 -463.382788 0.0000 BFGS: 473 16:43:41 -463.382788 0.0000 BFGS: 474 16:43:42 -463.382788 0.0000 BFGS: 475 16:43:42 -463.382788 0.0000 Minimization converged after 475 steps. Maximum force component: 9.1499358178487e-09 eV/Angstrom Maximum stress component: 3.181866850406069e-11 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 = [[0.74314934 0.65402735 0.23128182] [0.25685066 0.15402735 0.76871818] [0.6125074 0.56089565 0.21995382] [0.3874926 0.06089565 0.78004618] [0.66161734 0.27663763 0.11964268] [0.33838266 0.77663763 0.88035732] [0.96202464 0.35117868 0.32282595] [0.03797536 0.85117868 0.67717405] [0.01909053 0.9948165 0.10016971] [0.98090947 0.4948165 0.89983029] [0.15275183 0.74241339 0.21188257] [0.84724817 0.24241339 0.78811743] [0.14179459 0.94562317 0.20911573] [0.85820541 0.44562317 0.79088427] [0.38182429 0.00962582 0.31359584] [0.61817571 0.50962582 0.68640416] [0.26772835 0.03041212 0.19002056] [0.73227165 0.53041212 0.80997944] [0.25274417 0.22866001 0.15946068] [0.74725583 0.72866001 0.84053932] [0.62740161 0.35833657 0.23859437] [0.37259839 0.85833657 0.76140563] [0.37884164 0.30327269 0.13598203] [0.62115836 0.80327269 0.86401797] [0.83837584 0.62202226 0.36479674] [0.16162416 0.12202226 0.63520326] [0.86425568 0.42451275 0.39250658] [0.13574432 0.92451275 0.60749342] [0.73124174 0.32685239 0.37114039] [0.26875826 0.82685239 0.62885961] [0.74860488 0.13024535 0.40364243] [0.25139512 0.63024535 0.59635757] [0.62017008 0.05295842 0.41711262] [0.37982992 0.55295842 0.58288738] [0.50990543 0.08108542 0.29229079] [0.49009457 0.58108542 0.70770921] [0.49580903 0.27895029 0.25629487] [0.50419097 0.77895029 0.74370513] [0.82458324 0.75104727 0.92799193] [0.17541676 0.25104727 0.07200807] [0.70848774 0.46428031 0.89026594] [0.29151226 0.96428031 0.10973406] [0.39626208 0.87229692 0.34006471] [0.60373792 0.37229692 0.65993529] [0.35943679 0.07872559 0.39367965] [0.64056321 0.57872559 0.60632035] [0.87162243 0.49074026 0.69931527] [0.12837757 0.99074026 0.30068473] [0.9958884 0.13317298 0.10314525] [0.0041116 0.63317298 0.89685475] [0.93538499 0.92247563 0.11227948] [0.06461501 0.42247563 0.88772052] [0.03273323 0.96385847 0.00575582] [0.96726677 0.46385847 0.99424418] [0.06048453 0.6838795 0.21335725] [0.93951547 0.1838795 0.78664275] [0.1786854 0.6948639 0.12651796] [0.8213146 0.1948639 0.87348204] [0.94346455 0.39857058 0.22456594] [0.05653545 0.89857058 0.77543406] [0.96159149 0.20897486 0.32207785] [0.03840851 0.70897486 0.67792215] [0.05979781 0.39245355 0.37385282] [0.94020219 0.89245355 0.62614718] [0.75406993 0.32179395 0.11026633] [0.24593007 0.82179395 0.88973367] [0.59011449 0.31390664 0.03072873] [0.40988551 0.81390664 0.96927127] [0.66618785 0.13475984 0.12394348] [0.33381215 0.63475984 0.87605652] [0.22489655 0.69703796 0.29747918] [0.77510345 0.19703796 0.70252082] [0.82298725 0.11376079 0.49443171] [0.17701275 0.61376079 0.50556829] [0.56847945 0.61526344 0.29196281] [0.43152055 0.11526344 0.70803719] [0.45246935 0.08982716 0.87452191] [0.54753065 0.58982716 0.12547809] [0.27433743 0.29411036 0.78294188] [0.72566257 0.79411036 0.21705812] [0.78501728 0.61251488 0.15453725] [0.21498272 0.11251488 0.84546275] [0.20090874 0.1786461 0.56053859] [0.79909126 0.6786461 0.43946141] [0.07040876 0.18925564 0.62882016] [0.92959124 0.68925564 0.37117984] [0.08762296 0.911533 0.50434611] [0.91237704 0.411533 0.49565389] [0.691726 0.38648349 0.44500797] [0.308274 0.88648349 0.55499203] [0.22851392 0.29871742 0.23816164] [0.77148608 0.79871742 0.76183836] [0.21917761 0.55922434 0.66942459] [0.78082239 0.05922434 0.33057541] [0.40548792 0.61369132 0.50134401] [0.59451208 0.11369132 0.49865599] [0.36753483 0.41330849 0.56194409] [0.63246517 0.91330849 0.43805591] [0.46948598 0.50602833 0.78568293] [0.53051402 0.00602833 0.21431707] [0.47372191 0.34924875 0.33630468] [0.52627809 0.84924875 0.66369532] [0.60377678 0.73746117 0.94729379] [0.39622322 0.23746117 0.05270621] [0.36336957 0.44156066 0.11242688] [0.63663043 0.94156066 0.88757312]] cellpar = Cell([[10.707883336585656, 1.2358886913460295e-18, -0.0765370501292721], [9.433944868383414e-19, 7.631351442308192, -9.271438105095455e-20], [-2.8258703612675427, -5.4729953910815e-19, 10.364176386690469]]) forces = [[-2.88352967e-10 -8.32556113e-10 -4.70974131e-10] [ 2.88352967e-10 -8.32556113e-10 4.70974131e-10] [ 1.47423111e-10 4.91123743e-10 1.49229621e-09] [-1.47423111e-10 4.91123743e-10 -1.49229621e-09] [ 3.21707227e-10 1.77501950e-11 -2.03522017e-10] [-3.21707227e-10 1.77501950e-11 2.03522017e-10] [-2.66324897e-10 -4.88574519e-10 -5.90116879e-10] [ 2.66324897e-10 -4.88574519e-10 5.90116879e-10] [-1.19406269e-09 4.15596611e-11 1.68477187e-09] [ 1.19406269e-09 4.15596611e-11 -1.68477187e-09] [ 3.74680164e-10 -5.38274901e-10 -1.40482726e-09] [-3.74680164e-10 -5.38274901e-10 1.40482726e-09] [-1.16828320e-11 -6.71652995e-10 6.82552307e-10] [ 1.16828320e-11 -6.71652995e-10 -6.82552307e-10] [ 2.98683182e-10 1.46851865e-09 6.02513043e-10] [-2.98683182e-10 1.46851865e-09 -6.02513043e-10] [ 9.10855579e-10 -1.15875150e-09 -3.19086624e-10] [-9.10855579e-10 -1.15875150e-09 3.19086624e-10] [-1.00483757e-09 -3.23904802e-10 -7.63130990e-10] [ 1.00483757e-09 -3.23904802e-10 7.63130990e-10] [-5.53176977e-10 2.69364946e-10 5.91286458e-10] [ 5.53176977e-10 2.69364946e-10 -5.91286458e-10] [ 3.46236555e-10 5.25086422e-10 -5.88709539e-10] [-3.46236555e-10 5.25086422e-10 5.88709539e-10] [ 1.23965015e-09 8.92484546e-10 6.91118544e-10] [-1.23965015e-09 8.92484546e-10 -6.91118544e-10] [-6.43609292e-10 8.13062556e-11 -1.40873302e-10] [ 6.43609292e-10 8.13062556e-11 1.40873302e-10] [-5.79950453e-10 8.69628441e-10 3.36702166e-10] [ 5.79950453e-10 8.69628441e-10 -3.36702166e-10] [ 1.83858252e-10 1.47850636e-10 7.40212633e-11] [-1.83858252e-10 1.47850636e-10 -7.40212633e-11] [ 9.83383006e-11 1.48470633e-09 -1.47455788e-11] [-9.83383006e-11 1.48470633e-09 1.47455788e-11] [-6.64852429e-11 1.05984264e-09 6.08235426e-10] [ 6.64852429e-11 1.05984264e-09 -6.08235426e-10] [ 8.75801644e-10 -1.36576718e-09 -2.84412710e-10] [-8.75801644e-10 -1.36576718e-09 2.84412710e-10] [ 4.83845481e-09 -2.46530457e-09 -1.17987457e-09] [-4.83845481e-09 -2.46530457e-09 1.17987457e-09] [-1.95998699e-09 -8.71246745e-10 5.54326149e-10] [ 1.95998699e-09 -8.71246745e-10 -5.54326149e-10] [ 4.82393553e-09 2.53328849e-09 -3.82674917e-10] [-4.82393553e-09 2.53328849e-09 3.82674917e-10] [-3.82095294e-09 -8.01725893e-10 -3.07066543e-10] [ 3.82095294e-09 -8.01725893e-10 3.07066543e-10] [-1.42737187e-09 6.58493239e-10 -1.36487807e-09] [ 1.42737187e-09 6.58493239e-10 1.36487807e-09] [-4.18519103e-09 1.01446296e-10 -2.78836981e-10] [ 4.18519103e-09 1.01446296e-10 2.78836981e-10] [-4.59928365e-09 3.31176230e-09 -3.32242231e-09] [ 4.59928365e-09 3.31176230e-09 3.32242231e-09] [ 4.67565632e-09 -2.54498583e-09 5.71388820e-09] [-4.67565632e-09 -2.54498583e-09 -5.71388820e-09] [ 6.86089491e-10 1.18482873e-09 -3.16280795e-09] [-6.86089491e-10 1.18482873e-09 3.16280795e-09] [-1.09318904e-09 -6.27656051e-09 -4.14033580e-10] [ 1.09318904e-09 -6.27656051e-09 4.14033580e-10] [ 2.30901549e-10 -4.49701545e-10 -1.05050685e-09] [-2.30901549e-10 -4.49701545e-10 1.05050685e-09] [ 1.94050701e-09 -9.60078861e-10 -9.04423758e-10] [-1.94050701e-09 -9.60078861e-10 9.04423758e-10] [-1.41040073e-09 -6.10447873e-11 5.94541303e-10] [ 1.41040073e-09 -6.10447873e-11 -5.94541303e-10] [ 9.92439868e-12 4.35389000e-10 2.39729987e-10] [-9.92439868e-12 4.35389000e-10 -2.39729987e-10] [ 1.69304070e-09 -5.71613798e-10 -1.16155951e-09] [-1.69304070e-09 -5.71613798e-10 1.16155951e-09] [ 8.49212547e-10 -3.64526838e-10 -1.72265853e-09] [-8.49212547e-10 -3.64526838e-10 1.72265853e-09] [ 1.20577337e-09 4.94618546e-09 -7.18885352e-10] [-1.20577337e-09 4.94618546e-09 7.18885352e-10] [-8.41831350e-10 -7.36750661e-10 8.93791516e-10] [ 8.41831350e-10 -7.36750661e-10 -8.93791516e-10] [ 3.06774395e-09 8.05017553e-09 -2.86162681e-10] [-3.06774395e-09 8.05017553e-09 2.86162681e-10] [-1.88363725e-09 -1.54106186e-09 -1.04578075e-09] [ 1.88363725e-09 -1.54106186e-09 1.04578075e-09] [ 6.70777072e-09 -2.32234115e-09 1.57481391e-09] [-6.70777072e-09 -2.32234115e-09 -1.57481391e-09] [-4.88826487e-09 -2.67121300e-09 -3.09811550e-09] [ 4.88826487e-09 -2.67121300e-09 3.09811550e-09] [-1.99459411e-10 1.44201644e-09 2.56869849e-11] [ 1.99459411e-10 1.44201644e-09 -2.56869849e-11] [-3.02709841e-09 -5.85952122e-10 -6.86273747e-09] [ 3.02709841e-09 -5.85952122e-10 6.86273747e-09] [ 7.05540023e-10 4.03811471e-10 -6.44749262e-12] [-7.05540023e-10 4.03811471e-10 6.44749262e-12] [-1.30777146e-09 1.09185501e-09 -1.34987730e-10] [ 1.30777146e-09 1.09185501e-09 1.34987730e-10] [-9.82250237e-10 -8.02094253e-10 -1.26720645e-09] [ 9.82250237e-10 -8.02094253e-10 1.26720645e-09] [ 1.30791200e-10 -3.76693540e-10 -3.06586570e-10] [-1.30791200e-10 -3.76693540e-10 3.06586570e-10] [-4.54944353e-09 1.50705959e-09 -2.76086574e-09] [ 4.54944353e-09 1.50705959e-09 2.76086574e-09] [ 3.16260217e-09 1.03165796e-09 4.09662693e-09] [-3.16260217e-09 1.03165796e-09 -4.09662693e-09] [ 2.36780185e-09 -1.16305911e-09 -1.49449506e-09] [-2.36780185e-09 -1.16305911e-09 1.49449506e-09] [ 3.76255414e-09 -5.33607681e-09 3.01063474e-09] [-3.76255414e-09 -5.33607681e-09 -3.01063474e-09] [ 4.17023524e-09 7.65958613e-11 3.00214578e-09] [-4.17023524e-09 7.65958613e-11 -3.00214578e-09] [ 9.14993582e-09 2.15772705e-09 9.39942280e-10] [-9.14993582e-09 2.15772705e-09 -9.39942280e-10]] stress = [-1.26310814e-11 7.93664185e-12 -3.18186685e-11 3.19493297e-30 -2.93862715e-11 1.57762229e-30] energy per atom = -4.37153573674972 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0