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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== 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 16:11:38 -514.098862 10.297938 BFGS: 1 16:11:39 -518.705431 5.288176 BFGS: 2 16:11:40 -517.523730 8.209294 BFGS: 3 16:11:41 -519.449295 4.298743 BFGS: 4 16:11:43 -519.179823 3.491661 BFGS: 5 16:11:44 -519.175648 5.291511 BFGS: 6 16:11:46 -519.493160 3.769847 BFGS: 7 16:11:48 -519.944547 1.783195 BFGS: 8 16:11:50 -519.762567 3.199718 BFGS: 9 16:11:52 -520.087165 1.042098 BFGS: 10 16:11:55 -520.018856 2.267976 BFGS: 11 16:11:57 -520.137764 0.557766 BFGS: 12 16:11:58 -520.129551 1.269336 BFGS: 13 16:12:00 -520.180239 0.462791 BFGS: 14 16:12:01 -520.189304 0.917179 BFGS: 15 16:12:03 -520.222474 0.404171 BFGS: 16 16:12:03 -520.239413 0.577581 BFGS: 17 16:12:04 -520.261198 0.407965 BFGS: 18 16:12:06 -520.282674 0.519199 BFGS: 19 16:12:07 -520.314907 0.549584 BFGS: 20 16:12:08 -520.334807 0.841696 BFGS: 21 16:12:09 -520.356385 0.566086 BFGS: 22 16:12:09 -520.375359 0.475267 BFGS: 23 16:12:10 -520.392881 0.689145 BFGS: 24 16:12:11 -520.402207 0.590222 BFGS: 25 16:12:11 -520.411389 0.366031 BFGS: 26 16:12:13 -520.417444 0.304350 BFGS: 27 16:12:16 -520.423031 0.212630 BFGS: 28 16:12:18 -520.429557 0.248019 BFGS: 29 16:12:20 -520.437757 0.243251 BFGS: 30 16:12:21 -520.442972 0.171945 BFGS: 31 16:12:22 -520.449277 0.214185 BFGS: 32 16:12:24 -520.455297 0.188017 BFGS: 33 16:12:25 -520.459044 0.086768 BFGS: 34 16:12:26 -520.462562 0.112900 BFGS: 35 16:12:27 -520.466087 0.141337 BFGS: 36 16:12:28 -520.468016 0.090859 BFGS: 37 16:12:29 -520.469906 0.059382 BFGS: 38 16:12:29 -520.472268 0.088570 BFGS: 39 16:12:30 -520.474037 0.079996 BFGS: 40 16:12:31 -520.476062 0.049456 BFGS: 41 16:12:32 -520.477817 0.049832 BFGS: 42 16:12:33 -520.479634 0.058991 BFGS: 43 16:12:34 -520.481525 0.063364 BFGS: 44 16:12:35 -520.483657 0.045958 BFGS: 45 16:12:36 -520.485680 0.048299 BFGS: 46 16:12:36 -520.487342 0.049508 BFGS: 47 16:12:37 -520.488806 0.044678 BFGS: 48 16:12:37 -520.490457 0.046294 BFGS: 49 16:12:38 -520.492451 0.059057 BFGS: 50 16:12:39 -520.494544 0.056254 BFGS: 51 16:12:39 -520.496477 0.045790 BFGS: 52 16:12:40 -520.498449 0.052437 BFGS: 53 16:12:40 -520.500966 0.063813 BFGS: 54 16:12:41 -520.503969 0.077057 BFGS: 55 16:12:42 -520.507340 0.068621 BFGS: 56 16:12:43 -520.510292 0.063356 BFGS: 57 16:12:43 -520.513302 0.070902 BFGS: 58 16:12:44 -520.516655 0.070898 BFGS: 59 16:12:45 -520.520325 0.073916 BFGS: 60 16:12:46 -520.523905 0.061504 BFGS: 61 16:12:47 -520.527338 0.063625 BFGS: 62 16:12:48 -520.530790 0.072878 BFGS: 63 16:12:48 -520.533840 0.071466 BFGS: 64 16:12:49 -520.537349 0.084637 BFGS: 65 16:12:49 -520.539680 0.073311 BFGS: 66 16:12:50 -520.543299 0.081263 BFGS: 67 16:12:50 -520.549333 0.093904 BFGS: 68 16:12:51 -520.553676 0.093105 BFGS: 69 16:12:52 -520.558210 0.092845 BFGS: 70 16:12:52 -520.562130 0.079345 BFGS: 71 16:12:53 -520.565806 0.080167 BFGS: 72 16:12:53 -520.569225 0.081565 BFGS: 73 16:12:54 -520.572635 0.078628 BFGS: 74 16:12:55 -520.575972 0.072461 BFGS: 75 16:12:56 -520.579439 0.067676 BFGS: 76 16:12:56 -520.582605 0.069972 BFGS: 77 16:12:57 -520.586305 0.068250 BFGS: 78 16:12:58 -520.588542 0.070592 BFGS: 79 16:12:59 -520.592187 0.068473 BFGS: 80 16:13:00 -520.594610 0.062446 BFGS: 81 16:13:02 -520.598213 0.058030 BFGS: 82 16:13:03 -520.602032 0.061514 BFGS: 83 16:13:04 -520.605756 0.070178 BFGS: 84 16:13:05 -520.609104 0.083403 BFGS: 85 16:13:06 -520.612460 0.085653 BFGS: 86 16:13:07 -520.615694 0.082366 BFGS: 87 16:13:08 -520.619048 0.075915 BFGS: 88 16:13:09 -520.622422 0.082274 BFGS: 89 16:13:10 -520.625854 0.087923 BFGS: 90 16:13:11 -520.629302 0.092493 BFGS: 91 16:13:12 -520.632801 0.096229 BFGS: 92 16:13:13 -520.636315 0.099188 BFGS: 93 16:13:14 -520.639883 0.101476 BFGS: 94 16:13:15 -520.643460 0.103097 BFGS: 95 16:13:15 -520.647107 0.104111 BFGS: 96 16:13:16 -520.650748 0.104511 BFGS: 97 16:13:17 -520.654500 0.104326 BFGS: 98 16:13:17 -520.658191 0.105325 BFGS: 99 16:13:18 -520.662105 0.107621 BFGS: 100 16:13:19 -520.665783 0.106816 BFGS: 101 16:13:20 -520.670000 0.110201 BFGS: 102 16:13:22 -520.673535 0.106387 BFGS: 103 16:13:23 -520.678034 0.111089 BFGS: 104 16:13:23 -520.681653 0.106432 BFGS: 105 16:13:24 -520.685987 0.107614 BFGS: 106 16:13:25 -520.689937 0.104134 BFGS: 107 16:13:25 -520.694263 0.102735 BFGS: 108 16:13:26 -520.698480 0.099267 BFGS: 109 16:13:27 -520.702928 0.096345 BFGS: 110 16:13:28 -520.707372 0.092216 BFGS: 111 16:13:30 -520.711907 0.089799 BFGS: 112 16:13:31 -520.716548 0.089293 BFGS: 113 16:13:32 -520.721299 0.087798 BFGS: 114 16:13:33 -520.726128 0.085211 BFGS: 115 16:13:34 -520.731053 0.081399 BFGS: 116 16:13:34 -520.736042 0.076256 BFGS: 117 16:13:35 -520.741113 0.074551 BFGS: 118 16:13:36 -520.746238 0.076510 BFGS: 119 16:13:37 -520.751460 0.083085 BFGS: 120 16:13:38 -520.756787 0.089429 BFGS: 121 16:13:39 -520.762457 0.095085 BFGS: 122 16:13:40 -520.768896 0.099535 BFGS: 123 16:13:41 -520.774550 0.097264 BFGS: 124 16:13:42 -520.784158 0.096659 BFGS: 125 16:13:43 -520.790653 0.095919 BFGS: 126 16:13:43 -520.796761 0.091145 BFGS: 127 16:13:44 -520.802912 0.087237 BFGS: 128 16:13:44 -520.806087 0.086017 BFGS: 129 16:13:45 -520.809527 0.084673 BFGS: 130 16:13:46 -520.812590 0.083155 BFGS: 131 16:13:47 -520.815892 0.081353 BFGS: 132 16:13:48 -520.818981 0.079261 BFGS: 133 16:13:49 -520.822226 0.076858 BFGS: 134 16:13:50 -520.825316 0.074182 BFGS: 135 16:13:51 -520.828506 0.071222 BFGS: 136 16:13:52 -520.831567 0.068036 BFGS: 137 16:13:53 -520.834691 0.064621 BFGS: 138 16:13:54 -520.837693 0.061814 BFGS: 139 16:13:55 -520.840737 0.061347 BFGS: 140 16:13:56 -520.843656 0.060293 BFGS: 141 16:13:57 -520.846602 0.061260 BFGS: 142 16:13:58 -520.849418 0.062427 BFGS: 143 16:13:58 -520.852257 0.063925 BFGS: 144 16:13:59 -520.854957 0.065096 BFGS: 145 16:13:59 -520.857690 0.066752 BFGS: 146 16:14:00 -520.860276 0.067652 BFGS: 147 16:14:01 -520.862921 0.069249 BFGS: 148 16:14:01 -520.865416 0.069555 BFGS: 149 16:14:02 -520.868020 0.070854 BFGS: 150 16:14:03 -520.870477 0.070199 BFGS: 151 16:14:03 -520.873124 0.070887 BFGS: 152 16:14:04 -520.875640 0.068874 BFGS: 153 16:14:04 -520.878460 0.068478 BFGS: 154 16:14:05 -520.881186 0.065590 BFGS: 155 16:14:05 -520.884371 0.066345 BFGS: 156 16:14:06 -520.887516 0.070840 BFGS: 157 16:14:06 -520.891230 0.075749 BFGS: 158 16:14:07 -520.895090 0.079719 BFGS: 159 16:14:08 -520.899661 0.082884 BFGS: 160 16:14:09 -520.904497 0.084517 BFGS: 161 16:14:09 -520.910234 0.084088 BFGS: 162 16:14:10 -520.916322 0.080725 BFGS: 163 16:14:11 -520.923547 0.072756 BFGS: 164 16:14:11 -520.930301 0.066279 BFGS: 165 16:14:12 -520.935546 0.062982 BFGS: 166 16:14:12 -520.941643 0.059006 BFGS: 167 16:14:13 -520.945134 0.059431 BFGS: 168 16:14:14 -520.947433 0.061213 BFGS: 169 16:14:15 -520.949545 0.059241 BFGS: 170 16:14:16 -520.951500 0.056714 BFGS: 171 16:14:17 -520.953460 0.053759 BFGS: 172 16:14:18 -520.955432 0.050553 BFGS: 173 16:14:19 -520.957441 0.047139 BFGS: 174 16:14:20 -520.959490 0.045385 BFGS: 175 16:14:21 -520.961584 0.045990 BFGS: 176 16:14:22 -520.963725 0.046325 BFGS: 177 16:14:23 -520.965915 0.046406 BFGS: 178 16:14:23 -520.968159 0.047369 BFGS: 179 16:14:24 -520.970466 0.050733 BFGS: 180 16:14:25 -520.972640 0.053800 BFGS: 181 16:14:26 -520.975013 0.057056 BFGS: 182 16:14:26 -520.977466 0.060190 BFGS: 183 16:14:27 -520.980036 0.063205 BFGS: 184 16:14:29 -520.982729 0.065975 BFGS: 185 16:14:29 -520.985573 0.068404 BFGS: 186 16:14:30 -520.988597 0.070334 BFGS: 187 16:14:31 -520.991852 0.071547 BFGS: 188 16:14:31 -520.995412 0.071681 BFGS: 189 16:14:32 -520.999366 0.070051 BFGS: 190 16:14:33 -521.004154 0.070100 BFGS: 191 16:14:34 -521.009104 0.064993 BFGS: 192 16:14:34 -521.013909 0.057453 BFGS: 193 16:14:34 -521.019042 0.062982 BFGS: 194 16:14:35 -521.022803 0.075245 BFGS: 195 16:14:36 -521.027097 0.077661 BFGS: 196 16:14:36 -521.031889 0.063237 BFGS: 197 16:14:37 -521.034633 0.062907 BFGS: 198 16:14:37 -521.037097 0.060378 BFGS: 199 16:14:38 -521.039439 0.057174 BFGS: 200 16:14:39 -521.041650 0.057206 BFGS: 201 16:14:40 -521.043796 0.056538 BFGS: 202 16:14:40 -521.045695 0.055931 BFGS: 203 16:14:41 -521.047647 0.057973 BFGS: 204 16:14:42 -521.049600 0.058366 BFGS: 205 16:14:43 -521.051562 0.059139 BFGS: 206 16:14:44 -521.053560 0.057791 BFGS: 207 16:14:44 -521.055623 0.056773 BFGS: 208 16:14:45 -521.057762 0.051726 BFGS: 209 16:14:46 -521.060013 0.049711 BFGS: 210 16:14:47 -521.062492 0.048123 BFGS: 211 16:14:47 -521.065522 0.055460 BFGS: 212 16:14:48 -521.067700 0.046451 BFGS: 213 16:14:49 -521.069759 0.056152 BFGS: 214 16:14:50 -521.071491 0.055711 BFGS: 215 16:14:51 -521.073338 0.049398 BFGS: 216 16:14:52 -521.075483 0.043960 BFGS: 217 16:14:53 -521.077847 0.042370 BFGS: 218 16:14:54 -521.080031 0.047252 BFGS: 219 16:14:55 -521.081829 0.047343 BFGS: 220 16:14:56 -521.083537 0.048379 BFGS: 221 16:14:57 -521.085202 0.047415 BFGS: 222 16:14:58 -521.086864 0.046971 BFGS: 223 16:14:59 -521.088529 0.047714 BFGS: 224 16:15:00 -521.090218 0.049211 BFGS: 225 16:15:00 -521.091941 0.049838 BFGS: 226 16:15:01 -521.093727 0.050641 BFGS: 227 16:15:01 -521.095614 0.051215 BFGS: 228 16:15:02 -521.097584 0.049931 BFGS: 229 16:15:03 -521.099725 0.049320 BFGS: 230 16:15:04 -521.102158 0.047661 BFGS: 231 16:15:05 -521.104882 0.061345 BFGS: 232 16:15:06 -521.106801 0.051970 BFGS: 233 16:15:06 -521.109050 0.054407 BFGS: 234 16:15:07 -521.110682 0.040233 BFGS: 235 16:15:08 -521.112065 0.041466 BFGS: 236 16:15:09 -521.112822 0.039280 BFGS: 237 16:15:10 -521.114241 0.037091 BFGS: 238 16:15:10 -521.115092 0.041497 BFGS: 239 16:15:11 -521.115754 0.037032 BFGS: 240 16:15:12 -521.116534 0.033230 BFGS: 241 16:15:12 -521.117446 0.027918 BFGS: 242 16:15:13 -521.118208 0.031613 BFGS: 243 16:15:14 -521.119209 0.039355 BFGS: 244 16:15:14 -521.120006 0.037457 BFGS: 245 16:15:15 -521.120812 0.030133 BFGS: 246 16:15:16 -521.121855 0.027352 BFGS: 247 16:15:17 -521.123018 0.026849 BFGS: 248 16:15:18 -521.123876 0.030159 BFGS: 249 16:15:19 -521.124574 0.031245 BFGS: 250 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9833 17:34:43 -521.175194 0.000055 BFGS: 9834 17:34:43 -521.175194 0.000055 BFGS: 9835 17:34:43 -521.175194 0.000057 BFGS: 9836 17:34:43 -521.175194 0.000056 BFGS: 9837 17:34:43 -521.175194 0.000054 BFGS: 9838 17:34:43 -521.175194 0.000054 BFGS: 9839 17:34:43 -521.175194 0.000055 BFGS: 9840 17:34:44 -521.175194 0.000055 BFGS: 9841 17:34:44 -521.175194 0.000056 BFGS: 9842 17:34:44 -521.175194 0.000056 BFGS: 9843 17:34:44 -521.175194 0.000054 BFGS: 9844 17:34:44 -521.175194 0.000056 BFGS: 9845 17:34:44 -521.175194 0.000055 BFGS: 9846 17:34:44 -521.175194 0.000056 BFGS: 9847 17:34:45 -521.175194 0.000055 BFGS: 9848 17:34:45 -521.175194 0.000054 BFGS: 9849 17:34:45 -521.175194 0.000056 BFGS: 9850 17:34:45 -521.175194 0.000054 BFGS: 9851 17:34:45 -521.175194 0.000055 BFGS: 9852 17:34:45 -521.175194 0.000054 BFGS: 9853 17:34:45 -521.175194 0.000055 BFGS: 9854 17:34:46 -521.175194 0.000056 BFGS: 9855 17:34:46 -521.175194 0.000054 BFGS: 9856 17:34:46 -521.175194 0.000056 BFGS: 9857 17:34:46 -521.175194 0.000056 BFGS: 9858 17:34:46 -521.175194 0.000055 BFGS: 9859 17:34:46 -521.175194 0.000054 BFGS: 9860 17:34:46 -521.175194 0.000055 BFGS: 9861 17:34:47 -521.175194 0.000057 BFGS: 9862 17:34:47 -521.175194 0.000057 BFGS: 9863 17:34:47 -521.175194 0.000055 BFGS: 9864 17:34:47 -521.175194 0.000056 BFGS: 9865 17:34:47 -521.175194 0.000057 BFGS: 9866 17:34:47 -521.175194 0.000056 BFGS: 9867 17:34:47 -521.175194 0.000055 BFGS: 9868 17:34:47 -521.175194 0.000056 BFGS: 9869 17:34:48 -521.175194 0.000056 BFGS: 9870 17:34:48 -521.175194 0.000055 BFGS: 9871 17:34:48 -521.175194 0.000056 BFGS: 9872 17:34:48 -521.175194 0.000055 BFGS: 9873 17:34:48 -521.175194 0.000057 BFGS: 9874 17:34:48 -521.175194 0.000056 BFGS: 9875 17:34:48 -521.175194 0.000056 BFGS: 9876 17:34:49 -521.175194 0.000056 BFGS: 9877 17:34:49 -521.175194 0.000056 BFGS: 9878 17:34:49 -521.175194 0.000057 BFGS: 9879 17:34:49 -521.175194 0.000056 BFGS: 9880 17:34:49 -521.175194 0.000057 BFGS: 9881 17:34:49 -521.175194 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9906 17:34:52 -521.175194 0.000054 BFGS: 9907 17:34:52 -521.175194 0.000054 BFGS: 9908 17:34:52 -521.175194 0.000054 BFGS: 9909 17:34:52 -521.175194 0.000054 BFGS: 9910 17:34:53 -521.175194 0.000055 BFGS: 9911 17:34:53 -521.175194 0.000056 BFGS: 9912 17:34:53 -521.175194 0.000055 BFGS: 9913 17:34:53 -521.175194 0.000056 BFGS: 9914 17:34:53 -521.175194 0.000054 BFGS: 9915 17:34:53 -521.175194 0.000055 BFGS: 9916 17:34:53 -521.175194 0.000055 BFGS: 9917 17:34:53 -521.175194 0.000056 BFGS: 9918 17:34:54 -521.175194 0.000055 BFGS: 9919 17:34:54 -521.175194 0.000054 BFGS: 9920 17:34:54 -521.175194 0.000056 BFGS: 9921 17:34:54 -521.175194 0.000057 BFGS: 9922 17:34:54 -521.175194 0.000056 BFGS: 9923 17:34:54 -521.175194 0.000054 BFGS: 9924 17:34:54 -521.175194 0.000054 BFGS: 9925 17:34:54 -521.175194 0.000057 BFGS: 9926 17:34:55 -521.175194 0.000056 BFGS: 9927 17:34:55 -521.175194 0.000055 BFGS: 9928 17:34:55 -521.175194 0.000056 BFGS: 9929 17:34:55 -521.175194 0.000055 BFGS: 9930 17:34:55 -521.175194 0.000057 BFGS: 9931 17:34:55 -521.175194 0.000055 BFGS: 9932 17:34:55 -521.175194 0.000054 BFGS: 9933 17:34:55 -521.175194 0.000054 BFGS: 9934 17:34:55 -521.175194 0.000056 BFGS: 9935 17:34:56 -521.175194 0.000056 BFGS: 9936 17:34:56 -521.175194 0.000054 BFGS: 9937 17:34:56 -521.175194 0.000055 BFGS: 9938 17:34:56 -521.175194 0.000054 BFGS: 9939 17:34:56 -521.175194 0.000057 BFGS: 9940 17:34:56 -521.175194 0.000054 BFGS: 9941 17:34:56 -521.175194 0.000055 BFGS: 9942 17:34:57 -521.175194 0.000056 BFGS: 9943 17:34:57 -521.175194 0.000054 BFGS: 9944 17:34:57 -521.175194 0.000055 BFGS: 9945 17:34:57 -521.175194 0.000056 BFGS: 9946 17:34:57 -521.175194 0.000057 BFGS: 9947 17:34:57 -521.175194 0.000056 BFGS: 9948 17:34:57 -521.175194 0.000057 BFGS: 9949 17:34:57 -521.175194 0.000056 BFGS: 9950 17:34:58 -521.175194 0.000055 BFGS: 9951 17:34:58 -521.175194 0.000055 BFGS: 9952 17:34:58 -521.175194 0.000056 BFGS: 9953 17:34:58 -521.175194 0.000056 BFGS: 9954 17:34:58 -521.175194 0.000056 BFGS: 9955 17:34:58 -521.175194 0.000054 BFGS: 9956 17:34:58 -521.175194 0.000055 BFGS: 9957 17:34:58 -521.175194 0.000055 BFGS: 9958 17:34:59 -521.175194 0.000054 BFGS: 9959 17:34:59 -521.175194 0.000054 BFGS: 9960 17:34:59 -521.175194 0.000056 BFGS: 9961 17:34:59 -521.175194 0.000054 BFGS: 9962 17:34:59 -521.175194 0.000057 BFGS: 9963 17:34:59 -521.175194 0.000054 BFGS: 9964 17:34:59 -521.175194 0.000056 BFGS: 9965 17:34:59 -521.175194 0.000054 BFGS: 9966 17:34:59 -521.175194 0.000055 BFGS: 9967 17:35:00 -521.175194 0.000055 BFGS: 9968 17:35:00 -521.175194 0.000054 BFGS: 9969 17:35:00 -521.175194 0.000055 BFGS: 9970 17:35:00 -521.175194 0.000056 BFGS: 9971 17:35:00 -521.175194 0.000056 BFGS: 9972 17:35:00 -521.175194 0.000057 BFGS: 9973 17:35:00 -521.175194 0.000055 BFGS: 9974 17:35:00 -521.175194 0.000054 BFGS: 9975 17:35:01 -521.175194 0.000056 BFGS: 9976 17:35:01 -521.175194 0.000057 BFGS: 9977 17:35:01 -521.175194 0.000054 BFGS: 9978 17:35:01 -521.175194 0.000055 BFGS: 9979 17:35:01 -521.175194 0.000055 BFGS: 9980 17:35:01 -521.175194 0.000056 BFGS: 9981 17:35:01 -521.175194 0.000057 BFGS: 9982 17:35:01 -521.175194 0.000054 BFGS: 9983 17:35:01 -521.175194 0.000055 BFGS: 9984 17:35:02 -521.175194 0.000054 BFGS: 9985 17:35:02 -521.175194 0.000057 BFGS: 9986 17:35:02 -521.175194 0.000057 BFGS: 9987 17:35:02 -521.175194 0.000055 BFGS: 9988 17:35:02 -521.175194 0.000057 BFGS: 9989 17:35:02 -521.175194 0.000057 BFGS: 9990 17:35:02 -521.175194 0.000054 BFGS: 9991 17:35:02 -521.175194 0.000055 BFGS: 9992 17:35:03 -521.175194 0.000057 BFGS: 9993 17:35:03 -521.175194 0.000057 BFGS: 9994 17:35:03 -521.175194 0.000056 BFGS: 9995 17:35:03 -521.175194 0.000057 BFGS: 9996 17:35:03 -521.175194 0.000057 BFGS: 9997 17:35:03 -521.175194 0.000057 BFGS: 9998 17:35:03 -521.175194 0.000055 BFGS: 9999 17:35:03 -521.175194 0.000057 BFGS: 10000 17:35:04 -521.175194 0.000055 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.120253237848004e-05 eV/Angstrom Maximum stress component: 4.4025256115594e-07 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 = [[0.75946431 0.66408799 0.21151764] [0.24053569 0.16408799 0.78848236] [0.62360536 0.58532317 0.21940417] [0.37639464 0.08532317 0.78059583] [0.66184824 0.26441588 0.11708262] [0.33815176 0.76441588 0.88291738] [0.95911596 0.33328149 0.3052838 ] [0.04088404 0.83328149 0.6947162 ] [0.02657138 0.00179774 0.09514583] [0.97342862 0.50179774 0.90485417] [0.15802543 0.72320197 0.21033796] [0.84197457 0.22320197 0.78966204] [0.14901756 0.94580987 0.21806777] [0.85098244 0.44580987 0.78193223] [0.39213505 0.99947796 0.32856 ] [0.60786495 0.49947796 0.67144 ] [0.27652647 0.03163962 0.19350983] [0.72347353 0.53163962 0.80649017] [0.26229837 0.25322215 0.17633705] [0.73770163 0.75322215 0.82366295] [0.63734715 0.36588337 0.24719608] [0.36265285 0.86588337 0.75280392] [0.38877668 0.32547768 0.1412567 ] [0.61122332 0.82547768 0.8587433 ] [0.85835941 0.64361725 0.3595065 ] [0.14164059 0.14361725 0.6404935 ] [0.88085545 0.42865146 0.39896828] [0.11914455 0.92865146 0.60103172] [0.74492273 0.33300597 0.38701374] [0.25507727 0.83300597 0.61298626] [0.76473464 0.11297996 0.40992551] [0.23526536 0.61297996 0.59007449] [0.63464914 0.03462186 0.43389399] [0.36535086 0.53462186 0.56610601] [0.5209466 0.07120736 0.29804048] [0.4790534 0.57120736 0.70195952] [0.50781666 0.29125746 0.27293798] [0.49218334 0.79125746 0.72706202] [0.82476924 0.79086481 0.90550699] [0.17523076 0.29086481 0.09449301] [0.70278214 0.46755474 0.89542414] [0.29721786 0.96755474 0.10457586] [0.40093894 0.85074115 0.35761845] [0.59906106 0.35074115 0.64238155] [0.37470363 0.07516815 0.41554395] [0.62529637 0.57516815 0.58445605] [0.86317022 0.49191799 0.68400176] [0.13682978 0.99191799 0.31599824] [0.00841477 0.15427024 0.09107904] [0.99158523 0.65427024 0.90892096] [0.93729781 0.93289067 0.10435441] [0.06270219 0.43289067 0.89564559] [0.0397216 0.96070073 0.99564523] [0.9602784 0.46070073 0.00435477] [0.06532885 0.6557118 0.20941465] [0.93467115 0.1557118 0.79058535] [0.18216146 0.67752274 0.11692133] [0.81783854 0.17752274 0.88307867] [0.92216852 0.37630389 0.19765167] [0.07783148 0.87630389 0.80234833] [0.95471382 0.17869979 0.30887602] [0.04528618 0.67869979 0.69112398] [0.06275747 0.37228793 0.33858422] [0.93724253 0.87228793 0.66141578] [0.75985855 0.29103461 0.10774785] [0.24014145 0.79103461 0.89225215] [0.59274794 0.31401402 0.02156314] [0.40725206 0.81401402 0.97843686] [0.65075198 0.11080565 0.12069437] [0.34924802 0.61080565 0.87930563] [0.23305007 0.66520638 0.29804743] [0.76694993 0.16520638 0.70195257] [0.84848666 0.08318019 0.49793244] [0.15151334 0.58318019 0.50206756] [0.59193856 0.65639746 0.30007736] [0.40806144 0.15639746 0.69992264] [0.45184283 0.11424254 0.87608662] [0.54815717 0.61424254 0.12391338] [0.24936048 0.31169239 0.82113608] [0.75063952 0.81169239 0.17886392] [0.79373252 0.58960365 0.13409746] [0.20626748 0.08960365 0.86590254] [0.17865976 0.21758965 0.56462204] [0.82134024 0.71758965 0.43537796] [0.04914048 0.21174041 0.6372935 ] [0.95085952 0.71174041 0.3627065 ] [0.0599675 0.9166346 0.49485063] [0.9400325 0.4166346 0.50514937] [0.70905675 0.39205127 0.46831351] [0.29094325 0.89205127 0.53168649] [0.25098664 0.31957626 0.26955827] [0.74901336 0.81957626 0.73044173] [0.21428543 0.5449324 0.67792065] [0.78571457 0.0449324 0.32207935] [0.38673024 0.60350971 0.47866935] [0.61326976 0.10350971 0.52133065] [0.35667542 0.38442018 0.54068394] [0.64332458 0.88442018 0.45931606] [0.46230603 0.49756755 0.78946136] [0.53769397 0.99756755 0.21053864] [0.49035914 0.3615828 0.36142825] [0.50964086 0.8615828 0.63857175] [0.59722485 0.75172715 0.94794004] [0.40277515 0.25172715 0.05205996] [0.37938013 0.47487117 0.11360065] [0.62061987 0.97487117 0.88639935]] cellpar = Cell([[10.644195869543653, 2.318974493826261e-18, -0.05724458197155715], [1.389123948083818e-18, 7.0585055061020405, 1.5340166888503324e-18], [-2.7907748123838334, 1.4989505337917888e-18, 9.711569202107622]]) forces = [[ 1.34870905e-05 -3.90853398e-06 9.81974973e-06] [-1.34870905e-05 -3.90853398e-06 -9.81974973e-06] [ 1.86403773e-05 3.02336240e-06 2.45155836e-05] [-1.86403773e-05 3.02336240e-06 -2.45155836e-05] [ 5.12025324e-05 1.00599038e-05 2.62157486e-05] [-5.12025324e-05 1.00599038e-05 -2.62157486e-05] [ 3.21060312e-05 -2.23596650e-06 4.29699376e-05] [-3.21060312e-05 -2.23596650e-06 -4.29699376e-05] [-6.07131550e-06 9.16571297e-06 -6.92974459e-06] [ 6.07131550e-06 9.16571297e-06 6.92974459e-06] [-1.53457935e-05 -1.22091284e-05 2.95041254e-05] [ 1.53457935e-05 -1.22091284e-05 -2.95041254e-05] [ 8.17332266e-06 -5.66940049e-06 6.38302861e-06] [-8.17332266e-06 -5.66940049e-06 -6.38302861e-06] [-3.86437568e-05 -8.01222652e-06 9.60976342e-06] [ 3.86437568e-05 -8.01222652e-06 -9.60976342e-06] [ 1.03558444e-06 3.81677713e-06 7.14444945e-06] [-1.03558444e-06 3.81677713e-06 -7.14444945e-06] [-2.35463751e-05 4.89982543e-07 1.43678233e-05] [ 2.35463751e-05 4.89982543e-07 -1.43678233e-05] [-7.01311705e-06 -6.18074673e-07 -2.41381853e-05] [ 7.01311705e-06 -6.18074673e-07 2.41381853e-05] [-1.59540122e-05 6.65223018e-06 2.36601137e-06] [ 1.59540122e-05 6.65223018e-06 -2.36601137e-06] [ 8.98098927e-06 4.00656894e-06 2.52521367e-05] [-8.98098927e-06 4.00656894e-06 -2.52521367e-05] [-9.23540305e-06 3.19740970e-06 -2.25696979e-06] [ 9.23540305e-06 3.19740970e-06 2.25696979e-06] [ 3.82277269e-06 -4.92348881e-07 1.36398219e-05] [-3.82277269e-06 -4.92348881e-07 -1.36398219e-05] [ 2.96721530e-05 4.48557855e-06 2.41914652e-05] [-2.96721530e-05 4.48557855e-06 -2.41914652e-05] [ 2.21650791e-05 -3.36818053e-06 3.41512984e-05] [-2.21650791e-05 -3.36818053e-06 -3.41512984e-05] [-7.05493403e-06 1.76856888e-06 -2.20938626e-06] [ 7.05493403e-06 1.76856888e-06 2.20938626e-06] [ 2.79963134e-06 7.93870288e-06 1.80451601e-05] [-2.79963134e-06 7.93870288e-06 -1.80451601e-05] [-1.03833913e-05 -4.90466204e-06 -1.04767153e-06] [ 1.03833913e-05 -4.90466204e-06 1.04767153e-06] [ 1.20767884e-06 -9.33180758e-07 1.00172886e-05] [-1.20767884e-06 -9.33180758e-07 -1.00172886e-05] [-1.17370002e-06 4.11665817e-06 -5.34096226e-06] [ 1.17370002e-06 4.11665817e-06 5.34096226e-06] [ 1.69686671e-05 -2.67676553e-07 -3.13416574e-06] [-1.69686671e-05 -2.67676553e-07 3.13416574e-06] [-9.71532245e-07 4.05630075e-06 -8.26550909e-07] [ 9.71532245e-07 4.05630075e-06 8.26550909e-07] [ 1.66554229e-06 9.89711684e-08 6.40181534e-07] [-1.66554229e-06 9.89711684e-08 -6.40181534e-07] [ 8.47798472e-07 -4.70742241e-06 -6.35283888e-07] [-8.47798472e-07 -4.70742241e-06 6.35283888e-07] [-1.38911570e-06 -1.39960690e-06 -4.39599069e-06] [ 1.38911570e-06 -1.39960690e-06 4.39599069e-06] [-8.49711998e-07 5.73922806e-06 -3.40032648e-06] [ 8.49711998e-07 5.73922806e-06 3.40032648e-06] [ 1.19472438e-05 2.87615734e-06 -1.55055606e-05] [-1.19472438e-05 2.87615734e-06 1.55055606e-05] [-3.31058700e-06 3.88466488e-06 -2.69349732e-05] [ 3.31058700e-06 3.88466488e-06 2.69349732e-05] [-6.69172724e-06 1.41158750e-06 -5.96018628e-06] [ 6.69172724e-06 1.41158750e-06 5.96018628e-06] [-1.30959181e-05 -4.17304313e-06 -1.05262660e-05] [ 1.30959181e-05 -4.17304313e-06 1.05262660e-05] [-2.09563415e-05 -5.12670107e-06 -1.89477333e-06] [ 2.09563415e-05 -5.12670107e-06 1.89477333e-06] [-1.58939229e-05 9.87746980e-07 -1.00958691e-05] [ 1.58939229e-05 9.87746980e-07 1.00958691e-05] [-5.24931174e-06 -7.36205202e-06 -9.03675790e-06] [ 5.24931174e-06 -7.36205202e-06 9.03675790e-06] [ 3.07263038e-06 1.94067081e-06 -8.27040318e-06] [-3.07263038e-06 1.94067081e-06 8.27040318e-06] [-7.08261485e-06 9.46549438e-06 -6.62528454e-06] [ 7.08261485e-06 9.46549438e-06 6.62528454e-06] [-4.67828413e-06 -4.81466410e-06 -4.22335171e-06] [ 4.67828413e-06 -4.81466410e-06 4.22335171e-06] [ 1.41673573e-05 4.77373221e-06 1.76108821e-05] [-1.41673573e-05 4.77373221e-06 -1.76108821e-05] [-5.71080222e-06 5.87211831e-06 4.55678354e-06] [ 5.71080222e-06 5.87211831e-06 -4.55678354e-06] [-7.34478583e-06 4.11263808e-06 -5.69302034e-06] [ 7.34478583e-06 4.11263808e-06 5.69302034e-06] [ 2.38893130e-06 -1.31972803e-06 6.73276671e-06] [-2.38893130e-06 -1.31972803e-06 -6.73276671e-06] [ 1.30561540e-05 -5.69014576e-06 1.05802284e-05] [-1.30561540e-05 -5.69014576e-06 -1.05802284e-05] [ 2.68214636e-06 3.65210628e-06 9.03945043e-06] [-2.68214636e-06 3.65210628e-06 -9.03945043e-06] [ 5.79724269e-07 -2.22181567e-06 -1.04861448e-06] [-5.79724269e-07 -2.22181567e-06 1.04861448e-06] [ 1.12039163e-05 -8.79990419e-06 -1.42595884e-05] [-1.12039163e-05 -8.79990419e-06 1.42595884e-05] [ 8.53455355e-06 -8.18095270e-06 1.09337974e-05] [-8.53455355e-06 -8.18095270e-06 -1.09337974e-05] [-4.86130378e-06 -5.18140078e-06 6.89989204e-06] [ 4.86130378e-06 -5.18140078e-06 -6.89989204e-06] [ 9.23268359e-06 -3.01887527e-06 -3.69868972e-06] [-9.23268359e-06 -3.01887527e-06 3.69868972e-06] [-5.12183709e-06 1.27603686e-06 2.45031854e-05] [ 5.12183709e-06 1.27603686e-06 -2.45031854e-05] [-4.02188822e-06 -7.91471612e-06 -6.69232495e-06] [ 4.02188822e-06 -7.91471612e-06 6.69232495e-06] [-3.27885933e-06 -3.35574078e-06 1.11649877e-05] [ 3.27885933e-06 -3.35574078e-06 -1.11649877e-05] [ 2.40189455e-06 7.01723849e-06 -7.74691975e-06] [-2.40189455e-06 7.01723849e-06 7.74691975e-06]] stress = [-1.84190529e-07 -1.24779498e-07 -4.40252561e-07 2.51284244e-26 -1.87828818e-07 2.13971478e-26] energy per atom = -4.87794551882204 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0