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_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_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 15:53:21 -512.790185 11.314539 BFGS: 1 15:53:21 -517.773528 8.164137 BFGS: 2 15:53:22 -517.576434 8.976492 BFGS: 3 15:53:22 -517.690656 16.334350 BFGS: 4 15:53:22 -517.879820 12.383352 BFGS: 5 15:53:23 -518.056655 8.928173 BFGS: 6 15:53:24 -516.311315 10.671648 BFGS: 7 15:53:25 -513.032593 9.532065 BFGS: 8 15:53:25 -517.095814 9.737159 BFGS: 9 15:53:27 -518.457185 7.737700 BFGS: 10 15:53:27 -516.953756 13.978205 BFGS: 11 15:53:28 -518.527177 10.160713 BFGS: 12 15:53:28 -520.018374 6.987751 BFGS: 13 15:53:29 -518.565231 9.402530 BFGS: 14 15:53:29 -519.645006 14.638805 BFGS: 15 15:53:30 -518.507748 9.356130 BFGS: 16 15:53:30 -519.351723 11.092051 BFGS: 17 15:53:31 -518.329353 10.113482 BFGS: 18 15:53:31 -519.845247 7.210292 BFGS: 19 15:53:32 -520.196765 10.001663 BFGS: 20 15:53:32 -519.858087 8.362480 BFGS: 21 15:53:33 -520.553067 8.919303 BFGS: 22 15:53:33 -520.516303 6.119230 BFGS: 23 15:53:33 -519.699741 12.572075 BFGS: 24 15:53:34 -521.214507 4.373780 BFGS: 25 15:53:34 -520.293741 10.452521 BFGS: 26 15:53:34 -521.194388 6.389346 BFGS: 27 15:53:35 -519.353844 8.142577 BFGS: 28 15:53:36 -521.101918 9.195761 BFGS: 29 15:53:36 -520.229223 7.440929 BFGS: 30 15:53:37 -521.245809 4.329266 BFGS: 31 15:53:38 -520.967344 10.263928 BFGS: 32 15:53:38 -521.550056 3.125207 BFGS: 33 15:53:39 -521.575137 3.248982 BFGS: 34 15:53:39 -521.617695 2.253817 BFGS: 35 15:53:40 -521.623863 1.401210 BFGS: 36 15:53:41 -521.649855 0.814423 BFGS: 37 15:53:42 -521.654579 1.687621 BFGS: 38 15:53:42 -521.671167 0.751285 BFGS: 39 15:53:43 -521.690884 1.048619 BFGS: 40 15:53:44 -521.723414 1.563409 BFGS: 41 15:53:44 -521.766403 1.216572 BFGS: 42 15:53:45 -521.781557 0.722606 BFGS: 43 15:53:46 -521.792076 0.768969 BFGS: 44 15:53:47 -521.808267 1.012643 BFGS: 45 15:53:47 -521.825593 0.853941 BFGS: 46 15:53:48 -521.832781 0.524013 BFGS: 47 15:53:48 -521.839653 0.472485 BFGS: 48 15:53:49 -521.846281 0.468585 BFGS: 49 15:53:50 -521.852464 0.216963 BFGS: 50 15:53:51 -521.858947 0.279795 BFGS: 51 15:53:51 -521.866264 0.353989 BFGS: 52 15:53:52 -521.872024 0.239865 BFGS: 53 15:53:53 -521.876368 0.183692 BFGS: 54 15:53:54 -521.879971 0.226421 BFGS: 55 15:53:55 -521.883423 0.209045 BFGS: 56 15:53:55 -521.886027 0.156567 BFGS: 57 15:53:56 -521.888053 0.133566 BFGS: 58 15:53:57 -521.890047 0.137376 BFGS: 59 15:53:57 -521.892078 0.127578 BFGS: 60 15:53:58 -521.893945 0.076642 BFGS: 61 15:53:59 -521.895781 0.111087 BFGS: 62 15:54:00 -521.897823 0.147064 BFGS: 63 15:54:01 -521.899989 0.123813 BFGS: 64 15:54:02 -521.902227 0.092065 BFGS: 65 15:54:02 -521.904460 0.102550 BFGS: 66 15:54:03 -521.906904 0.165805 BFGS: 67 15:54:03 -521.909573 0.156854 BFGS: 68 15:54:04 -521.912497 0.116609 BFGS: 69 15:54:05 -521.915766 0.136876 BFGS: 70 15:54:05 -521.919412 0.184560 BFGS: 71 15:54:06 -521.923233 0.195427 BFGS: 72 15:54:06 -521.927117 0.154311 BFGS: 73 15:54:07 -521.931012 0.071635 BFGS: 74 15:54:08 -521.935351 0.182262 BFGS: 75 15:54:09 -521.939876 0.222760 BFGS: 76 15:54:09 -521.944266 0.143001 BFGS: 77 15:54:10 -521.948178 0.102102 BFGS: 78 15:54:11 -521.952142 0.163619 BFGS: 79 15:54:11 -521.955774 0.222137 BFGS: 80 15:54:12 -521.960701 0.210656 BFGS: 81 15:54:12 -521.964572 0.126036 BFGS: 82 15:54:13 -521.969487 0.150116 BFGS: 83 15:54:14 -521.973474 0.224346 BFGS: 84 15:54:15 -521.978722 0.267111 BFGS: 85 15:54:15 -521.983099 0.242678 BFGS: 86 15:54:16 -521.988368 0.169004 BFGS: 87 15:54:17 -521.992217 0.124680 BFGS: 88 15:54:18 -521.997127 0.079767 BFGS: 89 15:54:19 -522.000321 0.079242 BFGS: 90 15:54:19 -522.004843 0.150523 BFGS: 91 15:54:20 -522.008425 0.174631 BFGS: 92 15:54:21 -522.013242 0.168674 BFGS: 93 15:54:22 -522.017248 0.127029 BFGS: 94 15:54:22 -522.022054 0.083858 BFGS: 95 15:54:23 -522.025667 0.095505 BFGS: 96 15:54:23 -522.030367 0.129189 BFGS: 97 15:54:24 -522.033794 0.151784 BFGS: 98 15:54:25 -522.038253 0.143936 BFGS: 99 15:54:25 -522.041990 0.119911 BFGS: 100 15:54:26 -522.046156 0.108438 BFGS: 101 15:54:26 -522.050029 0.094999 BFGS: 102 15:54:27 -522.054117 0.098911 BFGS: 103 15:54:27 -522.058086 0.100250 BFGS: 104 15:54:28 -522.062203 0.099741 BFGS: 105 15:54:28 -522.066177 0.098410 BFGS: 106 15:54:29 -522.070306 0.096387 BFGS: 107 15:54:30 -522.074278 0.092454 BFGS: 108 15:54:30 -522.078450 0.089375 BFGS: 109 15:54:31 -522.082440 0.087427 BFGS: 110 15:54:31 -522.086662 0.093041 BFGS: 111 15:54:32 -522.090597 0.098338 BFGS: 112 15:54:32 -522.094939 0.106090 BFGS: 113 15:54:33 -522.098830 0.111476 BFGS: 114 15:54:33 -522.103169 0.117583 BFGS: 115 15:54:34 -522.107033 0.120866 BFGS: 116 15:54:34 -522.111223 0.124472 BFGS: 117 15:54:34 -522.115246 0.128285 BFGS: 118 15:54:35 -522.119488 0.131326 BFGS: 119 15:54:35 -522.123628 0.133924 BFGS: 120 15:54:36 -522.127906 0.135908 BFGS: 121 15:54:36 -522.132120 0.137647 BFGS: 122 15:54:37 -522.136441 0.138836 BFGS: 123 15:54:38 -522.140717 0.139855 BFGS: 124 15:54:38 -522.144874 0.140067 BFGS: 125 15:54:39 -522.149302 0.140706 BFGS: 126 15:54:39 -522.153553 0.140923 BFGS: 127 15:54:40 -522.158026 0.140475 BFGS: 128 15:54:40 -522.162341 0.140359 BFGS: 129 15:54:41 -522.166847 0.139374 BFGS: 130 15:54:41 -522.171213 0.138861 BFGS: 131 15:54:41 -522.175750 0.137447 BFGS: 132 15:54:42 -522.180157 0.136548 BFGS: 133 15:54:42 -522.184722 0.134742 BFGS: 134 15:54:43 -522.189159 0.133492 BFGS: 135 15:54:43 -522.193750 0.131309 BFGS: 136 15:54:44 -522.198208 0.129749 BFGS: 137 15:54:44 -522.202822 0.127193 BFGS: 138 15:54:45 -522.207292 0.125363 BFGS: 139 15:54:45 -522.211924 0.122432 BFGS: 140 15:54:46 -522.216398 0.120370 BFGS: 141 15:54:47 -522.221043 0.117062 BFGS: 142 15:54:47 -522.225513 0.114794 BFGS: 143 15:54:48 -522.230164 0.111114 BFGS: 144 15:54:48 -522.234656 0.108651 BFGS: 145 15:54:49 -522.239299 0.104986 BFGS: 146 15:54:49 -522.243749 0.103367 BFGS: 147 15:54:50 -522.248380 0.101734 BFGS: 148 15:54:50 -522.252815 0.101552 BFGS: 149 15:54:51 -522.257423 0.101721 BFGS: 150 15:54:51 -522.261869 0.101812 BFGS: 151 15:54:52 -522.266491 0.101699 BFGS: 152 15:54:52 -522.270880 0.101514 BFGS: 153 15:54:52 -522.275420 0.101145 BFGS: 154 15:54:53 -522.279787 0.100687 BFGS: 155 15:54:53 -522.284287 0.100019 BFGS: 156 15:54:54 -522.288624 0.099270 BFGS: 157 15:54:55 -522.293081 0.098289 BFGS: 158 15:54:55 -522.297544 0.097129 BFGS: 159 15:54:56 -522.301627 0.096240 BFGS: 160 15:54:56 -522.306000 0.094578 BFGS: 161 15:54:57 -522.310139 0.093101 BFGS: 162 15:54:57 -522.314457 0.091188 BFGS: 163 15:54:58 -522.318596 0.089306 BFGS: 164 15:54:58 -522.322857 0.088477 BFGS: 165 15:54:59 -522.326987 0.087885 BFGS: 166 15:54:59 -522.331202 0.090029 BFGS: 167 15:55:00 -522.335328 0.089807 BFGS: 168 15:55:00 -522.339562 0.091704 BFGS: 169 15:55:01 -522.343701 0.091615 BFGS: 170 15:55:01 -522.347879 0.093269 BFGS: 171 15:55:02 -522.352022 0.093565 BFGS: 172 15:55:02 -522.356208 0.094792 BFGS: 173 15:55:03 -522.360399 0.095384 BFGS: 174 15:55:03 -522.364635 0.096267 BFGS: 175 15:55:04 -522.368947 0.096953 BFGS: 176 15:55:05 -522.373004 0.094463 BFGS: 177 15:55:05 -522.377419 0.098176 BFGS: 178 15:55:06 -522.381748 0.095865 BFGS: 179 15:55:06 -522.386396 0.098031 BFGS: 180 15:55:07 -522.391080 0.095966 BFGS: 181 15:55:07 -522.396149 0.096515 BFGS: 182 15:55:08 -522.401445 0.096591 BFGS: 183 15:55:08 -522.407333 0.106238 BFGS: 184 15:55:09 -522.413856 0.111504 BFGS: 185 15:55:10 -522.421746 0.123244 BFGS: 186 15:55:10 -522.431431 0.130156 BFGS: 187 15:55:11 -522.439576 0.124174 BFGS: 188 15:55:11 -522.446622 0.098822 BFGS: 189 15:55:12 -522.452394 0.096539 BFGS: 190 15:55:12 -522.457760 0.095686 BFGS: 191 15:55:13 -522.462841 0.092896 BFGS: 192 15:55:13 -522.467698 0.088374 BFGS: 193 15:55:14 -522.472349 0.081702 BFGS: 194 15:55:14 -522.476888 0.077721 BFGS: 195 15:55:15 -522.481552 0.075438 BFGS: 196 15:55:15 -522.485380 0.089667 BFGS: 197 15:55:16 -522.490607 0.097217 BFGS: 198 15:55:16 -522.493962 0.104470 BFGS: 199 15:55:17 -522.496921 0.106385 BFGS: 200 15:55:17 -522.499845 0.103928 BFGS: 201 15:55:18 -522.502705 0.100319 BFGS: 202 15:55:18 -522.505521 0.095462 BFGS: 203 15:55:19 -522.508294 0.090100 BFGS: 204 15:55:19 -522.511030 0.084245 BFGS: 205 15:55:20 -522.513731 0.078169 BFGS: 206 15:55:20 -522.516400 0.076458 BFGS: 207 15:55:21 -522.519039 0.074598 BFGS: 208 15:55:21 -522.521652 0.072503 BFGS: 209 15:55:22 -522.524242 0.070177 BFGS: 210 15:55:22 -522.526812 0.067642 BFGS: 211 15:55:23 -522.529366 0.064906 BFGS: 212 15:55:23 -522.531909 0.065265 BFGS: 213 15:55:24 -522.534445 0.066331 BFGS: 214 15:55:25 -522.536970 0.067345 BFGS: 215 15:55:25 -522.539495 0.068312 BFGS: 216 15:55:26 -522.542028 0.069016 BFGS: 217 15:55:26 -522.544561 0.069418 BFGS: 218 15:55:27 -522.547046 0.069046 BFGS: 219 15:55:28 -522.549611 0.069210 BFGS: 220 15:55:28 -522.552235 0.069037 BFGS: 221 15:55:29 -522.554928 0.068366 BFGS: 222 15:55:30 -522.557713 0.067135 BFGS: 223 15:55:30 -522.560600 0.065173 BFGS: 224 15:55:30 -522.563624 0.062494 BFGS: 225 15:55:31 -522.566802 0.063077 BFGS: 226 15:55:32 -522.570189 0.066946 BFGS: 227 15:55:32 -522.573820 0.069788 BFGS: 228 15:55:33 -522.577819 0.077122 BFGS: 229 15:55:33 -522.582277 0.078226 BFGS: 230 15:55:33 -522.587775 0.091813 BFGS: 231 15:55:34 -522.594468 0.092481 BFGS: 232 15:55:34 -522.599111 0.092659 BFGS: 233 15:55:35 -522.604852 0.152652 BFGS: 234 15:55:36 -522.609255 0.143575 BFGS: 235 15:55:36 -522.614206 0.158172 BFGS: 236 15:55:36 -522.619958 0.147891 BFGS: 237 15:55:37 -522.627651 0.120002 BFGS: 238 15:55:37 -522.631354 0.118037 BFGS: 239 15:55:38 -522.633958 0.109646 BFGS: 240 15:55:38 -522.636304 0.101359 BFGS: 241 15:55:39 -522.638586 0.093662 BFGS: 242 15:55:40 -522.640807 0.087854 BFGS: 243 15:55:40 -522.642987 0.081171 BFGS: 244 15:55:41 -522.645130 0.074565 BFGS: 245 15:55:41 -522.647240 0.067714 BFGS: 246 15:55:42 -522.649319 0.060923 BFGS: 247 15:55:43 -522.651367 0.054076 BFGS: 248 15:55:43 -522.653384 0.050323 BFGS: 249 15:55:44 -522.655372 0.049461 BFGS: 250 15:55:44 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9955 16:54:40 -522.816496 0.000001 BFGS: 9956 16:54:40 -522.816496 0.000002 BFGS: 9957 16:54:40 -522.816496 0.000002 BFGS: 9958 16:54:40 -522.816496 0.000001 BFGS: 9959 16:54:41 -522.816496 0.000002 BFGS: 9960 16:54:41 -522.816496 0.000002 BFGS: 9961 16:54:41 -522.816496 0.000002 BFGS: 9962 16:54:41 -522.816496 0.000001 BFGS: 9963 16:54:41 -522.816496 0.000002 BFGS: 9964 16:54:41 -522.816496 0.000001 BFGS: 9965 16:54:42 -522.816496 0.000001 BFGS: 9966 16:54:42 -522.816496 0.000002 BFGS: 9967 16:54:42 -522.816496 0.000002 BFGS: 9968 16:54:42 -522.816496 0.000001 BFGS: 9969 16:54:42 -522.816496 0.000001 BFGS: 9970 16:54:42 -522.816496 0.000001 BFGS: 9971 16:54:43 -522.816496 0.000001 BFGS: 9972 16:54:43 -522.816496 0.000001 BFGS: 9973 16:54:43 -522.816496 0.000002 BFGS: 9974 16:54:43 -522.816496 0.000001 BFGS: 9975 16:54:43 -522.816496 0.000001 BFGS: 9976 16:54:43 -522.816496 0.000001 BFGS: 9977 16:54:44 -522.816496 0.000002 BFGS: 9978 16:54:44 -522.816496 0.000002 BFGS: 9979 16:54:44 -522.816496 0.000002 BFGS: 9980 16:54:44 -522.816496 0.000001 BFGS: 9981 16:54:44 -522.816496 0.000002 BFGS: 9982 16:54:44 -522.816496 0.000002 BFGS: 9983 16:54:45 -522.816496 0.000002 BFGS: 9984 16:54:45 -522.816496 0.000001 BFGS: 9985 16:54:45 -522.816496 0.000002 BFGS: 9986 16:54:45 -522.816496 0.000001 BFGS: 9987 16:54:45 -522.816496 0.000002 BFGS: 9988 16:54:45 -522.816496 0.000002 BFGS: 9989 16:54:46 -522.816496 0.000002 BFGS: 9990 16:54:46 -522.816496 0.000001 BFGS: 9991 16:54:46 -522.816496 0.000002 BFGS: 9992 16:54:46 -522.816496 0.000002 BFGS: 9993 16:54:46 -522.816496 0.000001 BFGS: 9994 16:54:46 -522.816496 0.000002 BFGS: 9995 16:54:47 -522.816496 0.000001 BFGS: 9996 16:54:47 -522.816496 0.000001 BFGS: 9997 16:54:47 -522.816496 0.000002 BFGS: 9998 16:54:47 -522.816496 0.000001 BFGS: 9999 16:54:47 -522.816496 0.000001 BFGS: 10000 16:54:47 -522.816496 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.261442344809644e-06 eV/Angstrom Maximum stress component: 1.2666912444286374e-09 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 = [[0.76070682 0.66440704 0.2096295 ] [0.23929318 0.16440704 0.7903705 ] [0.62432719 0.58592514 0.21792669] [0.37567281 0.08592514 0.78207331] [0.66297504 0.26104919 0.11779099] [0.33702496 0.76104919 0.88220901] [0.95715209 0.33198603 0.30576336] [0.04284791 0.83198603 0.69423664] [0.02568189 0.00624096 0.093855 ] [0.97431811 0.50624096 0.906145 ] [0.15701662 0.72447965 0.20930836] [0.84298338 0.22447965 0.79069164] [0.14897159 0.94971503 0.21672814] [0.85102841 0.44971503 0.78327186] [0.39701938 0.99875928 0.3293203 ] [0.60298062 0.49875928 0.6706797 ] [0.27776205 0.03733832 0.18920322] [0.72223795 0.53733832 0.81079678] [0.26571321 0.24980899 0.17259493] [0.73428679 0.74980899 0.82740507] [0.63881554 0.36508363 0.24971414] [0.36118446 0.86508363 0.75028586] [0.38605383 0.33149004 0.14353358] [0.61394617 0.83149004 0.85646642] [0.86213922 0.63961268 0.36146359] [0.13786078 0.13961268 0.63853641] [0.88175177 0.42915804 0.39863152] [0.11824823 0.92915804 0.60136848] [0.75198246 0.33491115 0.3917386 ] [0.24801754 0.83491115 0.6082614 ] [0.76700011 0.10926957 0.4127491 ] [0.23299989 0.60926957 0.5872509 ] [0.63311491 0.03200172 0.43552822] [0.36688509 0.53200172 0.56447178] [0.52186657 0.07497554 0.30440512] [0.47813343 0.57497554 0.69559488] [0.50985527 0.28788132 0.2795608 ] [0.49014473 0.78788132 0.7204392 ] [0.82100714 0.78819352 0.91158983] [0.17899286 0.28819352 0.08841017] [0.70221017 0.47137849 0.90163619] [0.29778983 0.97137849 0.09836381] [0.40603729 0.84649946 0.35384657] [0.59396271 0.34649946 0.64615343] [0.37723403 0.06827535 0.41980763] [0.62276597 0.56827535 0.58019237] [0.86317871 0.49651656 0.68341074] [0.13682129 0.99651656 0.31658926] [0.00865937 0.16047452 0.08893663] [0.99134063 0.66047452 0.91106337] [0.93650173 0.93865608 0.10614697] [0.06349827 0.43865608 0.89385303] [0.03717231 0.96250692 0.99229694] [0.96282769 0.46250692 0.00770306] [0.06398971 0.65729537 0.20901643] [0.93601029 0.15729537 0.79098357] [0.18142636 0.67750993 0.11436164] [0.81857364 0.17750993 0.88563836] [0.91937456 0.37291909 0.19563558] [0.08062544 0.87291909 0.80436442] [0.95287668 0.17520185 0.31173072] [0.04712332 0.67520185 0.68826928] [0.061318 0.37152224 0.33719544] [0.938682 0.87152224 0.66280456] [0.76006125 0.29006397 0.10534825] [0.23993875 0.79006397 0.89465175] [0.59240336 0.3078854 0.02138871] [0.40759664 0.8078854 0.97861129] [0.6540418 0.10566248 0.12345607] [0.3459582 0.60566248 0.87654393] [0.23145466 0.66575001 0.29804753] [0.76854534 0.16575001 0.70195247] [0.84930039 0.07432528 0.5016625 ] [0.15069961 0.57432528 0.4983375 ] [0.59117452 0.66001354 0.29849719] [0.40882548 0.16001354 0.70150281] [0.45023652 0.11233832 0.87961558] [0.54976348 0.61233832 0.12038442] [0.24718321 0.31385069 0.82233956] [0.75281679 0.81385069 0.17766044] [0.79424792 0.59065258 0.12944441] [0.20575208 0.09065258 0.87055559] [0.17415943 0.21534826 0.56035181] [0.82584057 0.71534826 0.43964819] [0.04488639 0.20745126 0.6369483 ] [0.95511361 0.70745126 0.3630517 ] [0.05670071 0.91778255 0.49319202] [0.94329929 0.41778255 0.50680798] [0.71682614 0.39439115 0.47579587] [0.28317386 0.89439115 0.52420413] [0.24815152 0.31583951 0.26604541] [0.75184848 0.81583951 0.73395459] [0.21131779 0.54040826 0.67650921] [0.78868221 0.04040826 0.32349079] [0.38649318 0.59863384 0.47295619] [0.61350682 0.09863384 0.52704381] [0.36005084 0.3788157 0.54202619] [0.63994916 0.8788157 0.45797381] [0.45980876 0.50286414 0.78611016] [0.54019124 0.00286414 0.21388984] [0.49404306 0.35908318 0.37076056] [0.50595694 0.85908318 0.62923944] [0.5972602 0.76867662 0.95058839] [0.4027398 0.26867662 0.04941161] [0.37538036 0.48512057 0.12369924] [0.62461964 0.98512057 0.87630076]] cellpar = Cell([[10.621831688403734, -2.566153089969238e-20, 0.01802837047938025], [-2.4514467069522647e-20, 6.989745592821414, 2.8511197790323602e-18], [-2.7114823863160757, 3.944257249020532e-18, 9.55737744181466]]) forces = [[ 9.22799985e-08 2.30561358e-07 -7.30467704e-07] [-9.22799985e-08 2.30561358e-07 7.30467704e-07] [-2.28636053e-07 5.52378172e-08 -6.66259875e-07] [ 2.28636053e-07 5.52378172e-08 6.66259875e-07] [ 2.51424779e-08 -2.52546968e-07 -8.21951282e-07] [-2.51424779e-08 -2.52546968e-07 8.21951282e-07] [ 5.56415540e-08 1.34568978e-07 -9.58442163e-07] [-5.56415540e-08 1.34568978e-07 9.58442163e-07] [ 2.70493360e-07 5.23242331e-08 -6.77674254e-07] [-2.70493360e-07 5.23242331e-08 6.77674254e-07] [ 2.33563468e-07 -1.33337994e-07 -1.26144234e-06] [-2.33563468e-07 -1.33337994e-07 1.26144234e-06] [ 3.55562307e-08 -7.10039628e-08 -2.30369205e-07] [-3.55562307e-08 -7.10039628e-08 2.30369205e-07] [ 9.91044109e-09 2.11301277e-07 -7.56058036e-07] [-9.91044109e-09 2.11301277e-07 7.56058036e-07] [-1.79690348e-08 7.17809592e-09 -1.48109260e-07] [ 1.79690348e-08 7.17809592e-09 1.48109260e-07] [ 1.76921963e-07 -1.04767162e-07 -3.13762784e-07] [-1.76921963e-07 -1.04767162e-07 3.13762784e-07] [ 3.97933215e-08 2.00448713e-08 2.62480985e-07] [-3.97933215e-08 2.00448713e-08 -2.62480985e-07] [-1.08109050e-07 -4.95151958e-08 -3.07997152e-07] [ 1.08109050e-07 -4.95151958e-08 3.07997152e-07] [-1.11332143e-07 1.99033444e-07 -3.90855865e-07] [ 1.11332143e-07 1.99033444e-07 3.90855865e-07] [ 2.50429483e-08 4.34749586e-09 2.47444080e-07] [-2.50429483e-08 4.34749586e-09 -2.47444080e-07] [-1.05300501e-07 -5.18664557e-11 -1.47483385e-07] [ 1.05300501e-07 -5.18664557e-11 1.47483385e-07] [-1.10774606e-07 -1.09250294e-07 -4.06263051e-07] [ 1.10774606e-07 -1.09250294e-07 4.06263051e-07] [-1.05326239e-07 -9.69062062e-08 -3.31580358e-07] [ 1.05326239e-07 -9.69062062e-08 3.31580358e-07] [-4.77065093e-08 2.34953328e-08 -6.87639349e-08] [ 4.77065093e-08 2.34953328e-08 6.87639349e-08] [-6.60029531e-08 -6.60438542e-09 -2.70616917e-07] [ 6.60029531e-08 -6.60438542e-09 2.70616917e-07] [ 9.96542073e-08 7.05657900e-08 1.17351749e-08] [-9.96542073e-08 7.05657900e-08 -1.17351749e-08] [-1.65604046e-08 1.87426360e-08 -1.25703974e-07] [ 1.65604046e-08 1.87426360e-08 1.25703974e-07] [-1.44436471e-09 -2.14199643e-07 3.06625887e-07] [ 1.44436471e-09 -2.14199643e-07 -3.06625887e-07] [-4.86436621e-08 -1.98311416e-09 2.81100558e-07] [ 4.86436621e-08 -1.98311416e-09 -2.81100558e-07] [ 7.82828978e-08 9.08356696e-09 -2.50758129e-07] [-7.82828978e-08 9.08356696e-09 2.50758129e-07] [ 9.91967375e-09 -1.01938982e-07 2.38247538e-07] [-9.91967375e-09 -1.01938982e-07 -2.38247538e-07] [-7.80363502e-08 -2.53616285e-08 2.36627184e-07] [ 7.80363502e-08 -2.53616285e-08 -2.36627184e-07] [-3.65565295e-08 2.64205683e-08 1.42899518e-07] [ 3.65565295e-08 2.64205683e-08 -1.42899518e-07] [ 3.09652716e-08 6.59199278e-08 4.19174107e-07] [-3.09652716e-08 6.59199278e-08 -4.19174107e-07] [-1.52526441e-07 1.30297643e-07 4.77151186e-07] [ 1.52526441e-07 1.30297643e-07 -4.77151186e-07] [ 6.22500010e-09 1.95567829e-08 9.17833274e-08] [-6.22500010e-09 1.95567829e-08 -9.17833274e-08] [-2.99603302e-08 -2.72802011e-07 3.85572534e-07] [ 2.99603302e-08 -2.72802011e-07 -3.85572534e-07] [ 6.45409955e-08 4.06698220e-08 2.96030927e-07] [-6.45409955e-08 4.06698220e-08 -2.96030927e-07] [-6.77844182e-08 4.45953595e-08 3.56177353e-07] [ 6.77844182e-08 4.45953595e-08 -3.56177353e-07] [-2.50273058e-08 3.82429220e-08 2.58897456e-08] [ 2.50273058e-08 3.82429220e-08 -2.58897456e-08] [-1.04962075e-08 1.99171089e-07 3.05325356e-07] [ 1.04962075e-08 1.99171089e-07 -3.05325356e-07] [-1.12525206e-07 6.70554068e-08 3.29980425e-07] [ 1.12525206e-07 6.70554068e-08 -3.29980425e-07] [ 1.31777194e-07 -2.78639006e-08 6.68023796e-08] [-1.31777194e-07 -2.78639006e-08 -6.68023796e-08] [ 6.74257459e-08 -2.33884472e-08 2.68240986e-07] [-6.74257459e-08 -2.33884472e-08 -2.68240986e-07] [-1.14104445e-07 -4.81948839e-08 -2.68918599e-07] [ 1.14104445e-07 -4.81948839e-08 2.68918599e-07] [ 1.87468129e-08 -1.91178417e-07 -2.41878694e-07] [-1.87468129e-08 -1.91178417e-07 2.41878694e-07] [-1.29882466e-07 2.03638853e-08 4.27868702e-07] [ 1.29882466e-07 2.03638853e-08 -4.27868702e-07] [-1.13222597e-07 -9.08332478e-08 4.91421837e-09] [ 1.13222597e-07 -9.08332478e-08 -4.91421837e-09] [-4.79754487e-08 9.03035445e-10 -2.49095320e-07] [ 4.79754487e-08 9.03035445e-10 2.49095320e-07] [ 2.02259957e-10 -4.47997521e-10 3.52160471e-08] [-2.02259957e-10 -4.47997521e-10 -3.52160471e-08] [ 5.40088010e-08 -1.21948312e-08 1.25439153e-08] [-5.40088010e-08 -1.21948312e-08 -1.25439153e-08] [-4.08376415e-08 2.23351057e-08 2.63073560e-07] [ 4.08376415e-08 2.23351057e-08 -2.63073560e-07] [-3.96201850e-08 8.86166409e-08 -4.14757850e-07] [ 3.96201850e-08 8.86166409e-08 4.14757850e-07] [ 4.58201649e-08 5.09659761e-08 -1.45429995e-07] [-4.58201649e-08 5.09659761e-08 1.45429995e-07] [-2.26482880e-08 1.92306421e-08 -7.23029372e-08] [ 2.26482880e-08 1.92306421e-08 7.23029372e-08] [-3.54675472e-08 -2.88737702e-08 -1.94762404e-07] [ 3.54675472e-08 -2.88737702e-08 1.94762404e-07] [ 3.17632639e-08 3.91725177e-08 2.33089814e-07] [-3.17632639e-08 3.91725177e-08 -2.33089814e-07] [-3.35363702e-08 -2.04889896e-08 -5.08150641e-08] [ 3.35363702e-08 -2.04889896e-08 5.08150641e-08] [ 1.94684899e-08 -2.62683076e-08 1.56926582e-07] [-1.94684899e-08 -2.62683076e-08 -1.56926582e-07]] stress = [-2.08123430e-10 9.77124446e-12 1.26669124e-09 -2.21814285e-30 -4.95215823e-10 -5.56943423e-31] energy per atom = -4.893429493329828 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0