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 14:43:47 -514.098862 10.2979 BFGS: 1 14:43:48 -518.705431 5.2882 BFGS: 2 14:43:48 -517.523730 8.2093 BFGS: 3 14:43:48 -519.449295 4.2987 BFGS: 4 14:43:49 -519.179823 3.4917 BFGS: 5 14:43:49 -519.175648 5.2915 BFGS: 6 14:43:50 -519.493160 3.7698 BFGS: 7 14:43:50 -519.944547 1.7832 BFGS: 8 14:43:51 -519.762567 3.1997 BFGS: 9 14:43:51 -520.087165 1.0421 BFGS: 10 14:43:52 -520.018855 2.2680 BFGS: 11 14:43:53 -520.137764 0.5578 BFGS: 12 14:43:53 -520.129551 1.2693 BFGS: 13 14:43:54 -520.180239 0.4628 BFGS: 14 14:43:55 -520.189304 0.9172 BFGS: 15 14:43:56 -520.222474 0.4042 BFGS: 16 14:43:56 -520.239413 0.5776 BFGS: 17 14:43:57 -520.261197 0.4080 BFGS: 18 14:43:57 -520.282674 0.5192 BFGS: 19 14:43:58 -520.314907 0.5496 BFGS: 20 14:43:59 -520.334805 0.8417 BFGS: 21 14:43:59 -520.356385 0.5661 BFGS: 22 14:44:00 -520.375358 0.4753 BFGS: 23 14:44:00 -520.392880 0.6892 BFGS: 24 14:44:01 -520.402207 0.5902 BFGS: 25 14:44:02 -520.411390 0.3660 BFGS: 26 14:44:02 -520.417444 0.3043 BFGS: 27 14:44:03 -520.423031 0.2126 BFGS: 28 14:44:04 -520.429558 0.2480 BFGS: 29 14:44:05 -520.437757 0.2433 BFGS: 30 14:44:05 -520.442972 0.1719 BFGS: 31 14:44:06 -520.449277 0.2142 BFGS: 32 14:44:06 -520.455297 0.1880 BFGS: 33 14:44:07 -520.459044 0.0868 BFGS: 34 14:44:08 -520.462563 0.1129 BFGS: 35 14:44:08 -520.466087 0.1413 BFGS: 36 14:44:09 -520.468016 0.0909 BFGS: 37 14:44:09 -520.469906 0.0594 BFGS: 38 14:44:10 -520.472268 0.0886 BFGS: 39 14:44:11 -520.474037 0.0800 BFGS: 40 14:44:11 -520.476062 0.0495 BFGS: 41 14:44:12 -520.477817 0.0498 BFGS: 42 14:44:12 -520.479634 0.0590 BFGS: 43 14:44:13 -520.481525 0.0634 BFGS: 44 14:44:13 -520.483657 0.0460 BFGS: 45 14:44:14 -520.485680 0.0483 BFGS: 46 14:44:15 -520.487342 0.0495 BFGS: 47 14:44:15 -520.488806 0.0447 BFGS: 48 14:44:16 -520.490457 0.0463 BFGS: 49 14:44:16 -520.492451 0.0591 BFGS: 50 14:44:17 -520.494544 0.0563 BFGS: 51 14:44:17 -520.496477 0.0458 BFGS: 52 14:44:18 -520.498449 0.0524 BFGS: 53 14:44:19 -520.500966 0.0638 BFGS: 54 14:44:19 -520.503969 0.0771 BFGS: 55 14:44:20 -520.507340 0.0686 BFGS: 56 14:44:20 -520.510292 0.0634 BFGS: 57 14:44:21 -520.513302 0.0709 BFGS: 58 14:44:21 -520.516655 0.0709 BFGS: 59 14:44:22 -520.520325 0.0739 BFGS: 60 14:44:23 -520.523905 0.0615 BFGS: 61 14:44:23 -520.527338 0.0636 BFGS: 62 14:44:24 -520.530790 0.0729 BFGS: 63 14:44:24 -520.533841 0.0715 BFGS: 64 14:44:25 -520.537349 0.0846 BFGS: 65 14:44:25 -520.539680 0.0733 BFGS: 66 14:44:26 -520.543298 0.0813 BFGS: 67 14:44:27 -520.549334 0.0939 BFGS: 68 14:44:28 -520.553676 0.0931 BFGS: 69 14:44:28 -520.558210 0.0929 BFGS: 70 14:44:29 -520.562130 0.0793 BFGS: 71 14:44:29 -520.565806 0.0802 BFGS: 72 14:44:30 -520.569225 0.0816 BFGS: 73 14:44:30 -520.572635 0.0786 BFGS: 74 14:44:31 -520.575972 0.0725 BFGS: 75 14:44:32 -520.579439 0.0677 BFGS: 76 14:44:33 -520.582606 0.0700 BFGS: 77 14:44:33 -520.586305 0.0682 BFGS: 78 14:44:34 -520.588543 0.0706 BFGS: 79 14:44:34 -520.592188 0.0685 BFGS: 80 14:44:35 -520.594609 0.0624 BFGS: 81 14:44:35 -520.598212 0.0580 BFGS: 82 14:44:36 -520.602032 0.0615 BFGS: 83 14:44:37 -520.605756 0.0702 BFGS: 84 14:44:37 -520.609105 0.0834 BFGS: 85 14:44:38 -520.612461 0.0857 BFGS: 86 14:44:38 -520.615695 0.0824 BFGS: 87 14:44:39 -520.619049 0.0759 BFGS: 88 14:44:39 -520.622423 0.0823 BFGS: 89 14:44:40 -520.625855 0.0879 BFGS: 90 14:44:40 -520.629303 0.0925 BFGS: 91 14:44:41 -520.632802 0.0962 BFGS: 92 14:44:42 -520.636316 0.0992 BFGS: 93 14:44:42 -520.639884 0.1015 BFGS: 94 14:44:43 -520.643461 0.1031 BFGS: 95 14:44:43 -520.647108 0.1041 BFGS: 96 14:44:44 -520.650749 0.1045 BFGS: 97 14:44:45 -520.654500 0.1043 BFGS: 98 14:44:46 -520.658192 0.1053 BFGS: 99 14:44:46 -520.662104 0.1076 BFGS: 100 14:44:47 -520.665785 0.1068 BFGS: 101 14:44:48 -520.669998 0.1102 BFGS: 102 14:44:49 -520.673536 0.1064 BFGS: 103 14:44:49 -520.678038 0.1111 BFGS: 104 14:44:49 -520.681654 0.1064 BFGS: 105 14:44:50 -520.685991 0.1076 BFGS: 106 14:44:50 -520.689938 0.1041 BFGS: 107 14:44:51 -520.694265 0.1028 BFGS: 108 14:44:52 -520.698480 0.0993 BFGS: 109 14:44:53 -520.702928 0.0964 BFGS: 110 14:44:53 -520.707371 0.0922 BFGS: 111 14:44:54 -520.711905 0.0898 BFGS: 112 14:44:54 -520.716545 0.0893 BFGS: 113 14:44:55 -520.721296 0.0878 BFGS: 114 14:44:56 -520.726125 0.0852 BFGS: 115 14:44:56 -520.731049 0.0814 BFGS: 116 14:44:57 -520.736038 0.0763 BFGS: 117 14:44:57 -520.741109 0.0746 BFGS: 118 14:44:58 -520.746234 0.0765 BFGS: 119 14:44:59 -520.751457 0.0831 BFGS: 120 14:44:59 -520.756784 0.0894 BFGS: 121 14:45:00 -520.762454 0.0951 BFGS: 122 14:45:00 -520.768894 0.0995 BFGS: 123 14:45:01 -520.774546 0.0973 BFGS: 124 14:45:01 -520.784155 0.0967 BFGS: 125 14:45:02 -520.790651 0.0959 BFGS: 126 14:45:02 -520.796759 0.0911 BFGS: 127 14:45:03 -520.802854 0.0872 BFGS: 128 14:45:04 -520.806065 0.0859 BFGS: 129 14:45:04 -520.809506 0.0846 BFGS: 130 14:45:05 -520.812576 0.0831 BFGS: 131 14:45:06 -520.815883 0.0813 BFGS: 132 14:45:07 -520.818968 0.0792 BFGS: 133 14:45:07 -520.822218 0.0768 BFGS: 134 14:45:08 -520.825301 0.0742 BFGS: 135 14:45:08 -520.828497 0.0712 BFGS: 136 14:45:09 -520.831548 0.0681 BFGS: 137 14:45:10 -520.834678 0.0647 BFGS: 138 14:45:10 -520.837671 0.0619 BFGS: 139 14:45:11 -520.840720 0.0615 BFGS: 140 14:45:11 -520.843629 0.0604 BFGS: 141 14:45:12 -520.846583 0.0613 BFGS: 142 14:45:12 -520.849388 0.0624 BFGS: 143 14:45:13 -520.852236 0.0640 BFGS: 144 14:45:13 -520.854925 0.0651 BFGS: 145 14:45:14 -520.857668 0.0668 BFGS: 146 14:45:15 -520.860242 0.0676 BFGS: 147 14:45:15 -520.862899 0.0693 BFGS: 148 14:45:16 -520.865382 0.0695 BFGS: 149 14:45:17 -520.867997 0.0709 BFGS: 150 14:45:17 -520.870444 0.0702 BFGS: 151 14:45:18 -520.873098 0.0710 BFGS: 152 14:45:18 -520.875609 0.0689 BFGS: 153 14:45:19 -520.878428 0.0685 BFGS: 154 14:45:20 -520.881158 0.0655 BFGS: 155 14:45:20 -520.884335 0.0663 BFGS: 156 14:45:21 -520.887496 0.0708 BFGS: 157 14:45:22 -520.891197 0.0757 BFGS: 158 14:45:22 -520.895084 0.0797 BFGS: 159 14:45:23 -520.899638 0.0829 BFGS: 160 14:45:23 -520.904514 0.0846 BFGS: 161 14:45:23 -520.910227 0.0842 BFGS: 162 14:45:23 -520.916368 0.0808 BFGS: 163 14:45:24 -520.923553 0.0729 BFGS: 164 14:45:24 -520.930315 0.0661 BFGS: 165 14:45:24 -520.935568 0.0630 BFGS: 166 14:45:24 -520.941664 0.0590 BFGS: 167 14:45:25 -520.945157 0.0595 BFGS: 168 14:45:25 -520.947451 0.0612 BFGS: 169 14:45:25 -520.949564 0.0593 BFGS: 170 14:45:25 -520.951516 0.0568 BFGS: 171 14:45:25 -520.953478 0.0539 BFGS: 172 14:45:26 -520.955449 0.0507 BFGS: 173 14:45:26 -520.957459 0.0472 BFGS: 174 14:45:26 -520.959509 0.0455 BFGS: 175 14:45:27 -520.961604 0.0461 BFGS: 176 14:45:27 -520.963747 0.0464 BFGS: 177 14:45:27 -520.965940 0.0465 BFGS: 178 14:45:27 -520.968187 0.0476 BFGS: 179 14:45:27 -520.970498 0.0510 BFGS: 180 14:45:28 -520.972673 0.0540 BFGS: 181 14:45:28 -520.975053 0.0573 BFGS: 182 14:45:29 -520.977511 0.0604 BFGS: 183 14:45:29 -520.980089 0.0634 BFGS: 184 14:45:30 -520.982791 0.0661 BFGS: 185 14:45:30 -520.985645 0.0685 BFGS: 186 14:45:31 -520.988682 0.0704 BFGS: 187 14:45:32 -520.991953 0.0716 BFGS: 188 14:45:32 -520.995537 0.0716 BFGS: 189 14:45:33 -520.999523 0.0699 BFGS: 190 14:45:34 -521.004378 0.0706 BFGS: 191 14:45:34 -521.009252 0.0638 BFGS: 192 14:45:35 -521.014178 0.0579 BFGS: 193 14:45:36 -521.019174 0.0634 BFGS: 194 14:45:37 -521.022952 0.0755 BFGS: 195 14:45:38 -521.027285 0.0771 BFGS: 196 14:45:38 -521.031903 0.0633 BFGS: 197 14:45:39 -521.034622 0.0625 BFGS: 198 14:45:40 -521.037090 0.0599 BFGS: 199 14:45:40 -521.039434 0.0571 BFGS: 200 14:45:41 -521.041649 0.0571 BFGS: 201 14:45:41 -521.043799 0.0564 BFGS: 202 14:45:42 -521.045701 0.0558 BFGS: 203 14:45:43 -521.047657 0.0585 BFGS: 204 14:45:43 -521.049614 0.0589 BFGS: 205 14:45:44 -521.051583 0.0598 BFGS: 206 14:45:45 -521.053589 0.0584 BFGS: 207 14:45:45 -521.055662 0.0574 BFGS: 208 14:45:46 -521.057817 0.0521 BFGS: 209 14:45:46 -521.060089 0.0502 BFGS: 210 14:45:47 -521.062600 0.0484 BFGS: 211 14:45:48 -521.065697 0.0565 BFGS: 212 14:45:48 -521.067785 0.0471 BFGS: 213 14:45:49 -521.069856 0.0574 BFGS: 214 14:45:49 -521.071596 0.0554 BFGS: 215 14:45:50 -521.073508 0.0480 BFGS: 216 14:45:50 -521.075595 0.0482 BFGS: 217 14:45:51 -521.078143 0.0450 BFGS: 218 14:45:52 -521.080236 0.0502 BFGS: 219 14:45:52 -521.081986 0.0491 BFGS: 220 14:45:53 -521.083675 0.0498 BFGS: 221 14:45:54 -521.085322 0.0474 BFGS: 222 14:45:55 -521.086980 0.0478 BFGS: 223 14:45:55 -521.088646 0.0482 BFGS: 224 14:45:56 -521.090351 0.0495 BFGS: 225 14:45:57 -521.092096 0.0497 BFGS: 226 14:45:57 -521.093924 0.0502 BFGS: 227 14:45:58 -521.095864 0.0504 BFGS: 228 14:45:58 -521.097917 0.0489 BFGS: 229 14:45:59 -521.100168 0.0476 BFGS: 230 14:46:00 -521.102823 0.0502 BFGS: 231 14:46:00 -521.105291 0.0602 BFGS: 232 14:46:01 -521.107455 0.0544 BFGS: 233 14:46:01 -521.109448 0.0476 BFGS: 234 14:46:02 -521.111079 0.0412 BFGS: 235 14:46:03 -521.112320 0.0417 BFGS: 236 14:46:04 -521.113075 0.0380 BFGS: 237 14:46:04 -521.114345 0.0371 BFGS: 238 14:46:05 -521.115083 0.0384 BFGS: 239 14:46:06 -521.115819 0.0377 BFGS: 240 14:46:07 -521.116597 0.0315 BFGS: 241 14:46:08 -521.117456 0.0331 BFGS: 242 14:46:09 -521.118249 0.0332 BFGS: 243 14:46:09 -521.119260 0.0391 BFGS: 244 14:46:10 -521.120071 0.0380 BFGS: 245 14:46:11 -521.120851 0.0292 BFGS: 246 14:46:12 -521.121892 0.0290 BFGS: 247 14:46:13 -521.123050 0.0268 BFGS: 248 14:46:14 -521.123904 0.0297 BFGS: 249 14:46:14 -521.124593 0.0310 BFGS: 250 14:46:15 -521.125249 0.0297 BFGS: 251 14:46:15 -521.125917 0.0251 BFGS: 252 14:46:16 -521.126619 0.0263 BFGS: 253 14:46:16 -521.127052 0.0315 BFGS: 254 14:46:17 -521.127622 0.0341 BFGS: 255 14:46:17 -521.128033 0.0320 BFGS: 256 14:46:18 -521.128465 0.0238 BFGS: 257 14:46:18 -521.128957 0.0237 BFGS: 258 14:46:19 -521.129594 0.0257 BFGS: 259 14:46:19 -521.130310 0.0301 BFGS: 260 14:46:20 -521.130907 0.0300 BFGS: 261 14:46:20 -521.131589 0.0307 BFGS: 262 14:46:21 -521.132438 0.0323 BFGS: 263 14:46:22 -521.133238 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0.0000 BFGS: 9850 16:00:24 -521.175194 0.0000 BFGS: 9851 16:00:25 -521.175194 0.0000 BFGS: 9852 16:00:25 -521.175194 0.0000 BFGS: 9853 16:00:25 -521.175194 0.0000 BFGS: 9854 16:00:26 -521.175194 0.0000 BFGS: 9855 16:00:26 -521.175194 0.0000 BFGS: 9856 16:00:26 -521.175194 0.0000 BFGS: 9857 16:00:26 -521.175194 0.0000 BFGS: 9858 16:00:26 -521.175194 0.0000 BFGS: 9859 16:00:27 -521.175194 0.0000 BFGS: 9860 16:00:27 -521.175194 0.0000 BFGS: 9861 16:00:27 -521.175194 0.0000 BFGS: 9862 16:00:27 -521.175194 0.0000 BFGS: 9863 16:00:27 -521.175194 0.0000 BFGS: 9864 16:00:28 -521.175194 0.0000 BFGS: 9865 16:00:28 -521.175194 0.0000 BFGS: 9866 16:00:28 -521.175194 0.0000 BFGS: 9867 16:00:29 -521.175194 0.0000 BFGS: 9868 16:00:29 -521.175194 0.0000 BFGS: 9869 16:00:29 -521.175194 0.0000 BFGS: 9870 16:00:29 -521.175194 0.0000 BFGS: 9871 16:00:30 -521.175194 0.0000 BFGS: 9872 16:00:30 -521.175194 0.0000 BFGS: 9873 16:00:30 -521.175194 0.0000 BFGS: 9874 16:00:30 -521.175194 0.0000 BFGS: 9875 16:00:30 -521.175194 0.0000 BFGS: 9876 16:00:31 -521.175194 0.0000 BFGS: 9877 16:00:31 -521.175194 0.0000 BFGS: 9878 16:00:31 -521.175194 0.0000 BFGS: 9879 16:00:31 -521.175194 0.0000 BFGS: 9880 16:00:31 -521.175194 0.0000 BFGS: 9881 16:00:32 -521.175194 0.0000 BFGS: 9882 16:00:32 -521.175194 0.0000 BFGS: 9883 16:00:32 -521.175194 0.0000 BFGS: 9884 16:00:33 -521.175194 0.0000 BFGS: 9885 16:00:33 -521.175194 0.0000 BFGS: 9886 16:00:33 -521.175194 0.0000 BFGS: 9887 16:00:34 -521.175194 0.0000 BFGS: 9888 16:00:34 -521.175194 0.0000 BFGS: 9889 16:00:34 -521.175194 0.0000 BFGS: 9890 16:00:34 -521.175194 0.0000 BFGS: 9891 16:00:35 -521.175194 0.0000 BFGS: 9892 16:00:35 -521.175194 0.0000 BFGS: 9893 16:00:35 -521.175194 0.0000 BFGS: 9894 16:00:36 -521.175194 0.0000 BFGS: 9895 16:00:36 -521.175194 0.0000 BFGS: 9896 16:00:36 -521.175194 0.0000 BFGS: 9897 16:00:37 -521.175194 0.0000 BFGS: 9898 16:00:37 -521.175194 0.0000 BFGS: 9899 16:00:37 -521.175194 0.0000 BFGS: 9900 16:00:37 -521.175194 0.0000 BFGS: 9901 16:00:38 -521.175194 0.0000 BFGS: 9902 16:00:38 -521.175194 0.0000 BFGS: 9903 16:00:38 -521.175194 0.0000 BFGS: 9904 16:00:39 -521.175194 0.0000 BFGS: 9905 16:00:39 -521.175194 0.0000 BFGS: 9906 16:00:39 -521.175194 0.0000 BFGS: 9907 16:00:39 -521.175194 0.0000 BFGS: 9908 16:00:40 -521.175194 0.0000 BFGS: 9909 16:00:40 -521.175194 0.0000 BFGS: 9910 16:00:40 -521.175194 0.0000 BFGS: 9911 16:00:41 -521.175194 0.0000 BFGS: 9912 16:00:41 -521.175194 0.0000 BFGS: 9913 16:00:41 -521.175194 0.0000 BFGS: 9914 16:00:41 -521.175194 0.0000 BFGS: 9915 16:00:41 -521.175194 0.0000 BFGS: 9916 16:00:41 -521.175194 0.0000 BFGS: 9917 16:00:42 -521.175194 0.0000 BFGS: 9918 16:00:42 -521.175194 0.0000 BFGS: 9919 16:00:42 -521.175194 0.0000 BFGS: 9920 16:00:42 -521.175194 0.0000 BFGS: 9921 16:00:42 -521.175194 0.0000 BFGS: 9922 16:00:42 -521.175194 0.0000 BFGS: 9923 16:00:43 -521.175194 0.0000 BFGS: 9924 16:00:43 -521.175194 0.0000 BFGS: 9925 16:00:43 -521.175194 0.0000 BFGS: 9926 16:00:43 -521.175194 0.0000 BFGS: 9927 16:00:44 -521.175194 0.0000 BFGS: 9928 16:00:44 -521.175194 0.0000 BFGS: 9929 16:00:44 -521.175194 0.0000 BFGS: 9930 16:00:45 -521.175194 0.0000 BFGS: 9931 16:00:45 -521.175194 0.0000 BFGS: 9932 16:00:45 -521.175194 0.0000 BFGS: 9933 16:00:45 -521.175194 0.0000 BFGS: 9934 16:00:46 -521.175194 0.0000 BFGS: 9935 16:00:46 -521.175194 0.0000 BFGS: 9936 16:00:46 -521.175194 0.0000 BFGS: 9937 16:00:47 -521.175194 0.0000 BFGS: 9938 16:00:47 -521.175194 0.0000 BFGS: 9939 16:00:47 -521.175194 0.0000 BFGS: 9940 16:00:48 -521.175194 0.0000 BFGS: 9941 16:00:48 -521.175194 0.0000 BFGS: 9942 16:00:48 -521.175194 0.0000 BFGS: 9943 16:00:49 -521.175194 0.0000 BFGS: 9944 16:00:49 -521.175194 0.0000 BFGS: 9945 16:00:49 -521.175194 0.0000 BFGS: 9946 16:00:49 -521.175194 0.0000 BFGS: 9947 16:00:50 -521.175194 0.0000 BFGS: 9948 16:00:50 -521.175194 0.0000 BFGS: 9949 16:00:50 -521.175194 0.0000 BFGS: 9950 16:00:51 -521.175194 0.0000 BFGS: 9951 16:00:51 -521.175194 0.0000 BFGS: 9952 16:00:51 -521.175194 0.0000 BFGS: 9953 16:00:51 -521.175194 0.0000 BFGS: 9954 16:00:52 -521.175194 0.0000 BFGS: 9955 16:00:52 -521.175194 0.0000 BFGS: 9956 16:00:52 -521.175194 0.0000 BFGS: 9957 16:00:52 -521.175194 0.0000 BFGS: 9958 16:00:53 -521.175194 0.0000 BFGS: 9959 16:00:53 -521.175194 0.0000 BFGS: 9960 16:00:53 -521.175194 0.0000 BFGS: 9961 16:00:54 -521.175194 0.0000 BFGS: 9962 16:00:54 -521.175194 0.0000 BFGS: 9963 16:00:54 -521.175194 0.0000 BFGS: 9964 16:00:55 -521.175194 0.0000 BFGS: 9965 16:00:55 -521.175194 0.0000 BFGS: 9966 16:00:55 -521.175194 0.0000 BFGS: 9967 16:00:56 -521.175194 0.0000 BFGS: 9968 16:00:56 -521.175194 0.0000 BFGS: 9969 16:00:56 -521.175194 0.0000 BFGS: 9970 16:00:56 -521.175194 0.0000 BFGS: 9971 16:00:56 -521.175194 0.0000 BFGS: 9972 16:00:57 -521.175194 0.0000 BFGS: 9973 16:00:57 -521.175194 0.0000 BFGS: 9974 16:00:57 -521.175194 0.0000 BFGS: 9975 16:00:57 -521.175194 0.0000 BFGS: 9976 16:00:58 -521.175194 0.0000 BFGS: 9977 16:00:58 -521.175194 0.0000 BFGS: 9978 16:00:58 -521.175194 0.0000 BFGS: 9979 16:00:58 -521.175194 0.0000 BFGS: 9980 16:00:58 -521.175194 0.0000 BFGS: 9981 16:00:59 -521.175194 0.0000 BFGS: 9982 16:00:59 -521.175194 0.0000 BFGS: 9983 16:00:59 -521.175194 0.0000 BFGS: 9984 16:00:59 -521.175194 0.0000 BFGS: 9985 16:00:59 -521.175194 0.0000 BFGS: 9986 16:01:00 -521.175194 0.0000 BFGS: 9987 16:01:00 -521.175194 0.0000 BFGS: 9988 16:01:00 -521.175194 0.0000 BFGS: 9989 16:01:00 -521.175194 0.0000 BFGS: 9990 16:01:00 -521.175194 0.0000 BFGS: 9991 16:01:01 -521.175194 0.0000 BFGS: 9992 16:01:01 -521.175194 0.0000 BFGS: 9993 16:01:01 -521.175194 0.0000 BFGS: 9994 16:01:01 -521.175194 0.0000 BFGS: 9995 16:01:01 -521.175194 0.0000 BFGS: 9996 16:01:02 -521.175194 0.0000 BFGS: 9997 16:01:02 -521.175194 0.0000 BFGS: 9998 16:01:02 -521.175194 0.0000 BFGS: 9999 16:01:02 -521.175194 0.0000 BFGS: 10000 16:01:02 -521.175194 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.521128171440984e-06 eV/Angstrom Maximum stress component: 1.29934809724939e-08 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 = [[0.75946436 0.6640889 0.21151817] [0.24053564 0.1640889 0.78848183] [0.62360541 0.58532342 0.2194047 ] [0.37639459 0.08532342 0.7805953 ] [0.66184917 0.26441725 0.11708257] [0.33815083 0.76441725 0.88291743] [0.95911653 0.33328315 0.30528366] [0.04088347 0.83328315 0.69471634] [0.02657172 0.00179765 0.09514619] [0.97342828 0.50179765 0.90485381] [0.15802588 0.72320215 0.21033743] [0.84197412 0.22320215 0.78966257] [0.14901796 0.94580961 0.21806784] [0.85098204 0.44580961 0.78193216] [0.39213551 0.99947792 0.3285598 ] [0.60786449 0.49947792 0.6714402 ] [0.27652693 0.03163964 0.19350979] [0.72347307 0.53163964 0.80649021] [0.26229857 0.25322176 0.17633718] [0.73770143 0.75322176 0.82366282] [0.63734748 0.36588392 0.24719617] [0.36265252 0.86588392 0.75280383] [0.38877699 0.32547758 0.14125675] [0.61122301 0.82547758 0.85874325] [0.85835939 0.64361794 0.35950694] [0.14164061 0.14361794 0.64049306] [0.88085563 0.42865243 0.39896834] [0.11914437 0.92865243 0.60103166] [0.74492296 0.33300651 0.38701379] [0.25507704 0.83300651 0.61298621] [0.76473531 0.11298092 0.4099254 ] [0.23526469 0.61298092 0.5900746 ] [0.63464969 0.03462242 0.4338938 ] [0.36535031 0.53462242 0.5661062 ] [0.5209472 0.07120775 0.2980403 ] [0.4790528 0.57120775 0.7019597 ] [0.50781689 0.29125746 0.27293801] [0.49218311 0.79125746 0.72706199] [0.82476897 0.79086425 0.90550686] [0.17523103 0.29086425 0.09449314] [0.70278158 0.46755519 0.8954244 ] [0.29721842 0.96755519 0.1045756 ] [0.40093947 0.8507413 0.35761798] [0.59906053 0.3507413 0.64238202] [0.37470405 0.07516765 0.41554397] [0.62529595 0.57516765 0.58445603] [0.86316988 0.4919172 0.68400148] [0.13683012 0.9919172 0.31599852] [0.00841499 0.15426985 0.09107977] [0.99158501 0.65426985 0.90892023] [0.93729815 0.93289033 0.10435482] [0.06270185 0.43289033 0.89564518] [0.03972198 0.96070121 0.99564537] [0.96027802 0.46070121 0.00435463] [0.06532933 0.65571198 0.20941452] [0.93467067 0.15571198 0.79058548] [0.18216158 0.67752367 0.11692025] [0.81783842 0.17752367 0.88307975] [0.9221692 0.37630579 0.19765151] [0.0778308 0.87630579 0.80234849] [0.95471434 0.1787017 0.30887556] [0.04528566 0.6787017 0.69112444] [0.06275803 0.37228954 0.33858405] [0.93724197 0.87228954 0.66141595] [0.75985902 0.29103809 0.10774695] [0.24014098 0.79103809 0.89225305] [0.59274792 0.31401387 0.02156326] [0.40725208 0.81401387 0.97843674] [0.65075444 0.11080702 0.12069469] [0.34924556 0.61080702 0.87930531] [0.23305083 0.6652063 0.29804635] [0.76694917 0.1652063 0.70195365] [0.84848726 0.08318148 0.49793233] [0.15151274 0.58318148 0.50206767] [0.59193825 0.65639695 0.30007807] [0.40806175 0.15639695 0.69992193] [0.4518428 0.11424286 0.87608605] [0.5481572 0.61424286 0.12391395] [0.24936062 0.31169319 0.82113527] [0.75063938 0.81169319 0.17886473] [0.79373275 0.58960536 0.13409765] [0.20626725 0.08960536 0.86590235] [0.17865997 0.21758983 0.56462141] [0.82134003 0.71758983 0.43537859] [0.04914057 0.21174127 0.63729325] [0.95085943 0.71174127 0.36270675] [0.05996743 0.9166355 0.49485062] [0.94003257 0.4166355 0.50514938] [0.70905668 0.39205123 0.46831368] [0.29094332 0.89205123 0.53168632] [0.25098661 0.31957551 0.26955845] [0.74901339 0.81957551 0.73044155] [0.2142845 0.54493367 0.67792086] [0.7857155 0.04493367 0.32207914] [0.38672998 0.6035099 0.47866948] [0.61327002 0.1035099 0.52133052] [0.35667482 0.38442097 0.5406842 ] [0.64332518 0.88442097 0.4593158 ] [0.46230516 0.49756858 0.78946181] [0.53769484 0.99756858 0.21053819] [0.49035894 0.36158221 0.36142836] [0.50964106 0.86158221 0.63857164] [0.59722431 0.75172732 0.94794011] [0.40277569 0.25172732 0.05205989] [0.37938035 0.47487083 0.11360068] [0.62061965 0.97487083 0.88639932]] cellpar = Cell([[10.644182679763404, 1.059846569645939e-18, -0.05720121615369248], [7.541659972462192e-19, 7.0585178050106565, 2.420648863797393e-18], [-2.7907864786626826, 3.1190359766828804e-18, 9.711555402665779]]) forces = [[ 7.73556151e-07 1.83351028e-07 -3.13093379e-08] [-7.73556151e-07 1.83351028e-07 3.13093379e-08] [ 3.16745163e-06 8.38434739e-08 -2.35867674e-06] [-3.16745163e-06 8.38434739e-08 2.35867674e-06] [ 3.43289116e-06 3.60906803e-07 -1.76099394e-06] [-3.43289116e-06 3.60906803e-07 1.76099394e-06] [-5.69304077e-07 1.38652972e-06 -4.15702101e-06] [ 5.69304077e-07 1.38652972e-06 4.15702101e-06] [-8.65818730e-07 4.59896477e-07 -2.39737118e-06] [ 8.65818730e-07 4.59896477e-07 2.39737118e-06] [-3.82601758e-06 -1.20668220e-07 -4.52112817e-06] [ 3.82601758e-06 -1.20668220e-07 4.52112817e-06] [-4.47023758e-07 4.42722772e-07 8.12977928e-07] [ 4.47023758e-07 4.42722772e-07 -8.12977928e-07] [-1.91798598e-06 9.24517143e-09 -2.07973664e-06] [ 1.91798598e-06 9.24517143e-09 2.07973664e-06] [ 4.04632708e-07 -4.41359528e-07 -1.56714228e-06] [-4.04632708e-07 -4.41359528e-07 1.56714228e-06] [-2.43719572e-06 -2.14812754e-07 -1.55398442e-06] [ 2.43719572e-06 -2.14812754e-07 1.55398442e-06] [-6.44414713e-07 -2.72248579e-07 6.52211966e-07] [ 6.44414713e-07 -2.72248579e-07 -6.52211966e-07] [-1.82170749e-07 -4.54456106e-07 -2.16886730e-06] [ 1.82170749e-07 -4.54456106e-07 2.16886730e-06] [ 7.39088853e-07 -5.15589523e-07 -1.59341760e-06] [-7.39088853e-07 -5.15589523e-07 1.59341760e-06] [-9.94988067e-09 -2.69673980e-07 -6.41133744e-07] [ 9.94988067e-09 -2.69673980e-07 6.41133744e-07] [ 1.77817581e-06 -4.28349883e-07 -1.98525586e-07] [-1.77817581e-06 -4.28349883e-07 1.98525586e-07] [ 1.74498877e-06 -1.01836176e-07 -8.10292442e-07] [-1.74498877e-06 -1.01836176e-07 8.10292442e-07] [ 2.06636729e-06 -7.27810120e-07 -9.86721616e-07] [-2.06636729e-06 -7.27810120e-07 9.86721616e-07] [-1.29225411e-07 1.28381569e-08 -1.46254066e-06] [ 1.29225411e-07 1.28381569e-08 1.46254066e-06] [ 2.08076214e-07 3.59959784e-07 -2.04731962e-06] [-2.08076214e-07 3.59959784e-07 2.04731962e-06] [-1.08058959e-06 -5.07989765e-07 -9.63417301e-07] [ 1.08058959e-06 -5.07989765e-07 9.63417301e-07] [-7.58885935e-07 6.10116102e-07 4.18402096e-08] [ 7.58885935e-07 6.10116102e-07 -4.18402096e-08] [ 2.12671417e-07 -4.25323023e-07 1.68267075e-06] [-2.12671417e-07 -4.25323023e-07 -1.68267075e-06] [ 1.62694296e-07 -2.50397251e-07 1.57261079e-06] [-1.62694296e-07 -2.50397251e-07 -1.57261079e-06] [-1.97965381e-07 -8.32313816e-08 1.59270696e-07] [ 1.97965381e-07 -8.32313816e-08 -1.59270696e-07] [ 3.06739167e-07 -7.97485228e-07 2.74409389e-07] [-3.06739167e-07 -7.97485228e-07 -2.74409389e-07] [ 3.15143149e-07 -9.31160930e-08 7.42440506e-07] [-3.15143149e-07 -9.31160930e-08 -7.42440506e-07] [-3.93498639e-07 5.20234369e-07 5.91120689e-07] [ 3.93498639e-07 5.20234369e-07 -5.91120689e-07] [ 7.58089527e-07 -2.77718409e-07 1.65728722e-06] [-7.58089527e-07 -2.77718409e-07 -1.65728722e-06] [ 1.43292625e-06 2.99478485e-08 1.03192457e-06] [-1.43292625e-06 2.99478485e-08 -1.03192457e-06] [-2.11583570e-07 -8.45204590e-07 2.32689581e-06] [ 2.11583570e-07 -8.45204590e-07 -2.32689581e-06] [-1.47517079e-07 4.22612785e-07 1.19676117e-06] [ 1.47517079e-07 4.22612785e-07 -1.19676117e-06] [ 1.09078465e-06 -2.92507174e-07 1.30617652e-06] [-1.09078465e-06 -2.92507174e-07 -1.30617652e-06] [-1.94800441e-06 -2.07634252e-07 7.92374734e-07] [ 1.94800441e-06 -2.07634252e-07 -7.92374734e-07] [-9.75790095e-07 4.37613347e-07 -1.14698062e-07] [ 9.75790095e-07 4.37613347e-07 1.14698062e-07] [-1.04557773e-06 2.01607260e-07 1.21011408e-06] [ 1.04557773e-06 2.01607260e-07 -1.21011408e-06] [ 1.28824342e-06 -3.55906830e-07 1.87986884e-06] [-1.28824342e-06 -3.55906830e-07 -1.87986884e-06] [-1.05612748e-06 2.56405701e-07 -3.01362199e-07] [ 1.05612748e-06 2.56405701e-07 3.01362199e-07] [-1.02119589e-06 5.27649731e-07 1.21080920e-06] [ 1.02119589e-06 5.27649731e-07 -1.21080920e-06] [ 2.35461248e-07 -2.21594539e-08 -8.25785407e-07] [-2.35461248e-07 -2.21594539e-08 8.25785407e-07] [ 9.06745370e-07 -2.49691822e-07 -4.66160887e-07] [-9.06745370e-07 -2.49691822e-07 4.66160887e-07] [-8.71186642e-07 -3.25673618e-07 9.63673586e-07] [ 8.71186642e-07 -3.25673618e-07 -9.63673586e-07] [ 1.02836963e-06 -1.81270002e-07 3.26538676e-07] [-1.02836963e-06 -1.81270002e-07 -3.26538676e-07] [-1.41868479e-07 -1.38243480e-07 -4.22324264e-07] [ 1.41868479e-07 -1.38243480e-07 4.22324264e-07] [ 1.86996274e-07 -2.25132481e-08 4.95970755e-07] [-1.86996274e-07 -2.25132481e-08 -4.95970755e-07] [-1.02661741e-06 2.67995003e-07 -8.52595863e-08] [ 1.02661741e-06 2.67995003e-07 8.52595863e-08] [ 1.13576681e-06 5.43694325e-07 1.03995426e-06] [-1.13576681e-06 5.43694325e-07 -1.03995426e-06] [ 1.55475094e-06 7.20944637e-07 -1.32297194e-06] [-1.55475094e-06 7.20944637e-07 1.32297194e-06] [ 1.05750473e-06 6.61920135e-08 -6.66413246e-07] [-1.05750473e-06 6.61920135e-08 6.66413246e-07] [ 7.61221548e-07 -5.67846692e-08 -7.38867769e-07] [-7.61221548e-07 -5.67846692e-08 7.38867769e-07] [ 2.40783088e-08 8.20033688e-08 -4.71140280e-07] [-2.40783088e-08 8.20033688e-08 4.71140280e-07] [ 1.54096183e-07 6.10421714e-07 1.64048608e-06] [-1.54096183e-07 6.10421714e-07 -1.64048608e-06] [-2.80642864e-07 5.05959564e-07 -5.12366882e-07] [ 2.80642864e-07 5.05959564e-07 5.12366882e-07] [ 6.30810687e-07 -4.23036007e-07 9.07040086e-07] [-6.30810687e-07 -4.23036007e-07 -9.07040086e-07]] stress = [ 1.04223407e-08 8.04463430e-09 1.29934810e-08 -7.56886712e-28 9.13047641e-09 -6.31605954e-28] energy per atom = -4.877945518804717 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0