element(s): ['C'] AFLOW prototype label: A_tI8_139_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3798', '0.57333668', '0.81976373'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.81976373 0.81976373 0. ]] spacegroup = 139 cell = [[4.3798, 0, 0], [0, 4.3798, 0], [0, 0, 2.5111]] ========================================= Step Time Energy fmax BFGS: 0 17:16:12 -140.501568 17.1136 BFGS: 1 17:16:12 -143.687160 16.6682 BFGS: 2 17:16:12 -145.648237 15.9515 BFGS: 3 17:16:12 -147.511124 14.5750 BFGS: 4 17:16:12 -149.175606 12.9749 BFGS: 5 17:16:12 -150.625014 11.0850 BFGS: 6 17:16:12 -151.830410 8.8816 BFGS: 7 17:16:12 -152.761417 6.3212 BFGS: 8 17:16:12 -153.384920 3.2242 BFGS: 9 17:16:12 -153.603558 0.3695 BFGS: 10 17:16:12 -153.605668 0.3363 BFGS: 11 17:16:12 -153.625766 1.0952 BFGS: 12 17:16:12 -153.640206 2.0386 BFGS: 13 17:16:12 -153.656694 2.3457 BFGS: 14 17:16:12 -153.680205 2.7339 BFGS: 15 17:16:12 -153.755384 1.9435 BFGS: 16 17:16:12 -153.782813 1.6197 BFGS: 17 17:16:12 -153.860476 1.7532 BFGS: 18 17:16:12 -153.963801 3.5595 BFGS: 19 17:16:12 -154.064635 5.3854 BFGS: 20 17:16:13 -154.159729 7.2612 BFGS: 21 17:16:13 -154.244759 9.1658 BFGS: 22 17:16:13 -154.318203 11.0790 BFGS: 23 17:16:13 -154.379696 12.9090 BFGS: 24 17:16:13 -154.437075 14.8758 BFGS: 25 17:16:13 -154.489481 16.5820 BFGS: 26 17:16:13 -154.537477 18.2925 BFGS: 27 17:16:13 -154.580778 19.9437 BFGS: 28 17:16:13 -154.619257 21.5598 BFGS: 29 17:16:13 -154.654914 23.1361 BFGS: 30 17:16:13 -154.681099 24.5639 BFGS: 31 17:16:13 -154.704565 26.1369 BFGS: 32 17:16:13 -154.716805 27.5008 BFGS: 33 17:16:13 -154.721376 27.9935 BFGS: 34 17:16:13 -154.728637 28.9812 BFGS: 35 17:16:13 -154.735050 29.4340 BFGS: 36 17:16:13 -154.766728 30.8107 BFGS: 37 17:16:13 -154.818507 32.1192 BFGS: 38 17:16:13 -154.891971 33.2921 BFGS: 39 17:16:13 -155.000087 34.4805 BFGS: 40 17:16:13 -155.142912 35.5968 BFGS: 41 17:16:13 -155.316388 36.7050 BFGS: 42 17:16:13 -155.522953 37.7455 BFGS: 43 17:16:13 -155.764449 38.7526 BFGS: 44 17:16:13 -156.038594 39.7694 BFGS: 45 17:16:13 -156.343574 40.7449 BFGS: 46 17:16:13 -156.682020 41.7216 BFGS: 47 17:16:14 -157.038625 42.5954 BFGS: 48 17:16:14 -157.435364 43.5686 BFGS: 49 17:16:14 -157.858791 44.5161 BFGS: 50 17:16:14 -158.312040 45.4673 BFGS: 51 17:16:14 -158.790017 46.4500 BFGS: 52 17:16:14 -159.287003 47.3894 BFGS: 53 17:16:14 -159.807384 48.3336 BFGS: 54 17:16:14 -160.348335 49.2721 BFGS: 55 17:16:14 -160.908266 50.2052 BFGS: 56 17:16:14 -161.486067 51.1264 BFGS: 57 17:16:14 -162.078724 52.0613 BFGS: 58 17:16:14 -162.680270 52.9627 BFGS: 59 17:16:14 -163.291813 53.8518 BFGS: 60 17:16:14 -163.910320 54.7219 BFGS: 61 17:16:14 -164.534098 55.5732 BFGS: 62 17:16:14 -165.209278 56.6322 BFGS: 63 17:16:14 -165.865895 57.5847 BFGS: 64 17:16:14 -166.529809 58.5140 BFGS: 65 17:16:14 -167.186032 59.3337 BFGS: 66 17:16:14 -167.866060 60.1750 BFGS: 67 17:16:14 -168.552265 60.9339 BFGS: 68 17:16:14 -169.256831 61.6700 BFGS: 69 17:16:14 -169.984165 62.3918 BFGS: 70 17:16:14 -170.750609 63.1537 BFGS: 71 17:16:14 -171.535068 63.8204 BFGS: 72 17:16:14 -172.350016 64.4664 BFGS: 73 17:16:15 -173.282041 65.4470 BFGS: 74 17:16:15 -174.198313 65.9881 BFGS: 75 17:16:15 -175.150936 66.5440 BFGS: 76 17:16:15 -176.127727 67.0292 BFGS: 77 17:16:15 -177.129707 67.4660 BFGS: 78 17:16:15 -178.151319 67.8334 BFGS: 79 17:16:15 -179.188301 68.1281 BFGS: 80 17:16:15 -180.234127 68.3368 BFGS: 81 17:16:15 -181.281773 68.4504 BFGS: 82 17:16:15 -182.322763 68.4561 BFGS: 83 17:16:15 -183.347506 68.3403 BFGS: 84 17:16:15 -184.354685 68.1275 BFGS: 85 17:16:15 -185.346426 67.8086 BFGS: 86 17:16:15 -186.295675 67.2524 BFGS: 87 17:16:15 -187.257305 66.8014 BFGS: 88 17:16:15 -188.186455 66.1542 BFGS: 89 17:16:15 -189.090523 65.3400 BFGS: 90 17:16:15 -189.976543 64.4054 BFGS: 91 17:16:15 -190.839083 63.2984 BFGS: 92 17:16:15 -191.682717 62.0378 BFGS: 93 17:16:15 -192.505194 60.5842 BFGS: 94 17:16:15 -193.311308 58.9380 BFGS: 95 17:16:15 -194.097168 57.0405 BFGS: 96 17:16:15 -194.881468 54.9415 BFGS: 97 17:16:16 -195.667598 52.5390 BFGS: 98 17:16:16 -196.455526 49.6764 BFGS: 99 17:16:16 -197.304931 46.3426 BFGS: 100 17:16:16 -198.240747 42.1311 BFGS: 101 17:16:16 -199.475046 36.2662 BFGS: 102 17:16:16 -201.533900 24.7165 BFGS: 103 17:16:16 -204.435227 24.1756 BFGS: 104 17:16:16 -205.921135 24.5947 BFGS: 105 17:16:16 -207.265439 25.0155 BFGS: 106 17:16:16 -208.592283 25.4378 BFGS: 107 17:16:16 -209.926756 25.8633 BFGS: 108 17:16:16 -211.323949 26.2796 BFGS: 109 17:16:16 -212.652262 26.7114 BFGS: 110 17:16:16 -214.608231 26.7912 BFGS: 111 17:16:16 -216.059477 27.1207 BFGS: 112 17:16:16 -217.438968 27.4654 BFGS: 113 17:16:16 -218.815219 27.8171 BFGS: 114 17:16:16 -220.190046 28.1597 BFGS: 115 17:16:16 -221.532868 28.4649 BFGS: 116 17:16:16 -222.842169 28.7414 BFGS: 117 17:16:16 -224.488139 29.2411 BFGS: 118 17:16:16 -226.040558 29.6790 BFGS: 119 17:16:16 -227.660647 30.3365 BFGS: 120 17:16:17 -229.177942 30.6946 BFGS: 121 17:16:17 -230.736710 31.0829 BFGS: 122 17:16:17 -232.292247 31.4198 BFGS: 123 17:16:17 -233.900285 31.8149 BFGS: 124 17:16:17 -235.508061 32.1968 BFGS: 125 17:16:17 -237.111950 32.5640 BFGS: 126 17:16:17 -238.706690 32.9152 BFGS: 127 17:16:17 -240.284990 33.2485 BFGS: 128 17:16:17 -241.839954 33.6601 BFGS: 129 17:16:17 -243.355436 33.9569 BFGS: 130 17:16:17 -244.809074 34.2320 BFGS: 131 17:16:17 -246.172497 34.4850 BFGS: 132 17:16:17 -247.412510 34.7360 BFGS: 133 17:16:17 -248.516756 34.9394 BFGS: 134 17:16:17 -249.563784 35.1150 BFGS: 135 17:16:17 -250.563183 35.2107 BFGS: 136 17:16:17 -251.523897 35.2349 BFGS: 137 17:16:17 -252.453381 35.1702 BFGS: 138 17:16:17 -253.359133 35.5907 BFGS: 139 17:16:17 -254.242578 38.5888 BFGS: 140 17:16:17 -255.107038 41.4482 BFGS: 141 17:16:18 -255.954993 44.1742 BFGS: 142 17:16:18 -256.788549 46.7549 BFGS: 143 17:16:18 -257.609174 49.1817 BFGS: 144 17:16:18 -258.420742 51.3871 BFGS: 145 17:16:18 -259.217706 53.4468 BFGS: 146 17:16:18 -259.999789 55.3925 BFGS: 147 17:16:18 -260.771404 57.0434 BFGS: 148 17:16:18 -261.526564 58.5156 BFGS: 149 17:16:18 -262.262760 59.7702 BFGS: 150 17:16:18 -262.975672 60.7273 BFGS: 151 17:16:18 -263.657691 61.4138 BFGS: 152 17:16:18 -264.300680 61.7885 BFGS: 153 17:16:18 -264.897879 61.7988 BFGS: 154 17:16:18 -265.430541 61.4898 BFGS: 155 17:16:18 -265.886749 60.8607 BFGS: 156 17:16:18 -266.251992 59.7272 BFGS: 157 17:16:18 -266.505934 58.1314 BFGS: 158 17:16:18 -266.605757 56.9552 BFGS: 159 17:16:18 -266.640516 55.7889 BFGS: 160 17:16:18 -266.647597 55.6929 BFGS: 161 17:16:19 -266.985093 52.1130 BFGS: 162 17:16:19 -267.535355 47.4820 BFGS: 163 17:16:19 -269.161083 37.0356 BFGS: 164 17:16:19 -272.245469 26.9545 BFGS: 165 17:16:19 -276.218487 21.0006 BFGS: 166 17:16:19 -277.740215 14.8718 BFGS: 167 17:16:19 -278.556352 9.1758 BFGS: 168 17:16:19 -278.936428 3.9722 BFGS: 169 17:16:19 -279.016018 0.6539 BFGS: 170 17:16:19 -279.019691 0.4934 BFGS: 171 17:16:19 -279.020865 0.0941 BFGS: 172 17:16:19 -279.020938 0.0262 BFGS: 173 17:16:19 -279.020943 0.0002 BFGS: 174 17:16:19 -279.020943 0.0000 BFGS: 175 17:16:19 -279.020943 0.0000 Minimization converged after 175 steps. Maximum force component: 2.30864595393262e-09 eV/Angstrom Maximum stress component: 1.4162149826988675e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 3.72673699e-31] [2.50000000e-01 7.50000000e-01 1.19255584e-31] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01]] cellpar = Cell([[2.8940082729354084, 1.3948207595079742e-34, -1.1762735933406594e-31], [-6.20322386688852e-35, 2.8940082729354195, 1.1461092224041638e-16], [-2.5454830446026655e-31, 6.312550949977112e-17, 2.894008272946088]]) forces = [[-2.30864595e-09 -2.30864595e-09 -9.14289169e-26] [ 2.30864595e-09 2.30864595e-09 9.14289169e-26] [ 2.30864595e-09 -2.30864595e-09 -9.14289169e-26] [-2.30864595e-09 2.30864595e-09 9.14289169e-26] [-2.30864595e-09 -2.30864595e-09 -9.14289169e-26] [ 2.30864595e-09 2.30864595e-09 9.14289169e-26] [ 2.30864595e-09 -2.30864595e-09 -9.14289169e-26] [-2.30864595e-09 2.30864595e-09 9.14289169e-26]] stress = [-1.41621498e-09 -1.41621498e-09 -1.53803707e-10 -2.01125065e-24 9.12457430e-32 -1.10484802e-47] energy per atom = -34.87761785414836 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tI8_139_h, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.