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 10:50:54 -140.501568 17.113615 BFGS: 1 10:50:54 -143.687160 16.668174 BFGS: 2 10:50:55 -145.648237 15.951534 BFGS: 3 10:50:55 -147.511124 14.575039 BFGS: 4 10:50:55 -149.175606 12.974881 BFGS: 5 10:50:56 -150.625014 11.085009 BFGS: 6 10:50:56 -151.830410 8.881586 BFGS: 7 10:50:57 -152.761417 6.321164 BFGS: 8 10:50:57 -153.384920 3.224226 BFGS: 9 10:50:58 -153.603558 0.369474 BFGS: 10 10:50:58 -153.605668 0.336327 BFGS: 11 10:50:58 -153.625766 1.095173 BFGS: 12 10:50:59 -153.640206 2.038551 BFGS: 13 10:50:59 -153.656694 2.345714 BFGS: 14 10:51:00 -153.680205 2.733901 BFGS: 15 10:51:00 -153.755384 1.943451 BFGS: 16 10:51:01 -153.782813 1.619661 BFGS: 17 10:51:01 -153.860476 1.753241 BFGS: 18 10:51:01 -153.963801 3.559476 BFGS: 19 10:51:02 -154.064635 5.385351 BFGS: 20 10:51:02 -154.159729 7.261206 BFGS: 21 10:51:03 -154.244759 9.165836 BFGS: 22 10:51:03 -154.318203 11.079025 BFGS: 23 10:51:04 -154.379696 12.908968 BFGS: 24 10:51:04 -154.437075 14.875786 BFGS: 25 10:51:04 -154.489481 16.582029 BFGS: 26 10:51:05 -154.537477 18.292501 BFGS: 27 10:51:05 -154.580778 19.943716 BFGS: 28 10:51:06 -154.619257 21.559799 BFGS: 29 10:51:06 -154.654914 23.136054 BFGS: 30 10:51:07 -154.681099 24.563933 BFGS: 31 10:51:07 -154.704565 26.136887 BFGS: 32 10:51:08 -154.716805 27.500762 BFGS: 33 10:51:08 -154.721376 27.993539 BFGS: 34 10:51:08 -154.728637 28.981174 BFGS: 35 10:51:09 -154.735050 29.433966 BFGS: 36 10:51:09 -154.766728 30.810743 BFGS: 37 10:51:10 -154.818507 32.119157 BFGS: 38 10:51:10 -154.891971 33.292098 BFGS: 39 10:51:11 -155.000087 34.480499 BFGS: 40 10:51:11 -155.142912 35.596804 BFGS: 41 10:51:12 -155.316388 36.705042 BFGS: 42 10:51:12 -155.522953 37.745501 BFGS: 43 10:51:12 -155.764449 38.752619 BFGS: 44 10:51:13 -156.038594 39.769410 BFGS: 45 10:51:13 -156.343574 40.744915 BFGS: 46 10:51:14 -156.682020 41.721586 BFGS: 47 10:51:15 -157.038625 42.595397 BFGS: 48 10:51:15 -157.435364 43.568596 BFGS: 49 10:51:16 -157.858791 44.516100 BFGS: 50 10:51:16 -158.312040 45.467265 BFGS: 51 10:51:17 -158.790017 46.449963 BFGS: 52 10:51:17 -159.287003 47.389441 BFGS: 53 10:51:18 -159.807384 48.333641 BFGS: 54 10:51:18 -160.348335 49.272121 BFGS: 55 10:51:19 -160.908266 50.205208 BFGS: 56 10:51:19 -161.486067 51.126389 BFGS: 57 10:51:20 -162.078724 52.061349 BFGS: 58 10:51:20 -162.680270 52.962722 BFGS: 59 10:51:20 -163.291813 53.851762 BFGS: 60 10:51:21 -163.910320 54.721917 BFGS: 61 10:51:21 -164.534098 55.573162 BFGS: 62 10:51:22 -165.209278 56.632241 BFGS: 63 10:51:22 -165.865895 57.584745 BFGS: 64 10:51:23 -166.529809 58.513952 BFGS: 65 10:51:23 -167.186032 59.333704 BFGS: 66 10:51:24 -167.866060 60.174980 BFGS: 67 10:51:24 -168.552265 60.933850 BFGS: 68 10:51:25 -169.256831 61.670017 BFGS: 69 10:51:25 -169.984165 62.391817 BFGS: 70 10:51:26 -170.750609 63.153682 BFGS: 71 10:51:26 -171.535068 63.820411 BFGS: 72 10:51:27 -172.350016 64.466403 BFGS: 73 10:51:27 -173.282041 65.447014 BFGS: 74 10:51:28 -174.198313 65.988114 BFGS: 75 10:51:28 -175.150936 66.544044 BFGS: 76 10:51:29 -176.127727 67.029240 BFGS: 77 10:51:29 -177.129707 67.465961 BFGS: 78 10:51:30 -178.151319 67.833423 BFGS: 79 10:51:30 -179.188301 68.128061 BFGS: 80 10:51:31 -180.234127 68.336799 BFGS: 81 10:51:31 -181.281773 68.450385 BFGS: 82 10:51:32 -182.322763 68.456102 BFGS: 83 10:51:32 -183.347506 68.340290 BFGS: 84 10:51:33 -184.354685 68.127460 BFGS: 85 10:51:33 -185.346426 67.808582 BFGS: 86 10:51:34 -186.295675 67.252353 BFGS: 87 10:51:34 -187.257305 66.801353 BFGS: 88 10:51:35 -188.186455 66.154188 BFGS: 89 10:51:35 -189.090523 65.339953 BFGS: 90 10:51:36 -189.976543 64.405378 BFGS: 91 10:51:36 -190.839083 63.298367 BFGS: 92 10:51:37 -191.682717 62.037768 BFGS: 93 10:51:37 -192.505194 60.584237 BFGS: 94 10:51:38 -193.311308 58.937955 BFGS: 95 10:51:38 -194.097168 57.040473 BFGS: 96 10:51:39 -194.881468 54.941548 BFGS: 97 10:51:39 -195.667598 52.538998 BFGS: 98 10:51:40 -196.455526 49.676365 BFGS: 99 10:51:41 -197.304931 46.342579 BFGS: 100 10:51:41 -198.240747 42.131132 BFGS: 101 10:51:42 -199.475046 36.266241 BFGS: 102 10:51:42 -201.533900 24.716480 BFGS: 103 10:51:43 -204.435227 24.175615 BFGS: 104 10:51:43 -205.921135 24.594662 BFGS: 105 10:51:44 -207.265439 25.015501 BFGS: 106 10:51:45 -208.592283 25.437752 BFGS: 107 10:51:45 -209.926756 25.863302 BFGS: 108 10:51:46 -211.323949 26.279645 BFGS: 109 10:51:46 -212.652262 26.711386 BFGS: 110 10:51:47 -214.608231 26.791166 BFGS: 111 10:51:47 -216.059477 27.120690 BFGS: 112 10:51:48 -217.438968 27.465359 BFGS: 113 10:51:48 -218.815219 27.817120 BFGS: 114 10:51:49 -220.190046 28.159660 BFGS: 115 10:51:49 -221.532868 28.464909 BFGS: 116 10:51:50 -222.842169 28.741390 BFGS: 117 10:51:51 -224.488139 29.241127 BFGS: 118 10:51:51 -226.040558 29.678986 BFGS: 119 10:51:52 -227.660647 30.336469 BFGS: 120 10:51:52 -229.177942 30.694620 BFGS: 121 10:51:53 -230.736710 31.082911 BFGS: 122 10:51:53 -232.292247 31.419832 BFGS: 123 10:51:54 -233.900285 31.814915 BFGS: 124 10:51:54 -235.508061 32.196763 BFGS: 125 10:51:55 -237.111950 32.564049 BFGS: 126 10:51:56 -238.706690 32.915169 BFGS: 127 10:51:56 -240.284990 33.248481 BFGS: 128 10:51:57 -241.839954 33.660138 BFGS: 129 10:51:57 -243.355436 33.956935 BFGS: 130 10:51:58 -244.809074 34.231975 BFGS: 131 10:51:58 -246.172497 34.485005 BFGS: 132 10:51:59 -247.412510 34.735975 BFGS: 133 10:51:59 -248.516756 34.939358 BFGS: 134 10:52:00 -249.563784 35.115029 BFGS: 135 10:52:01 -250.563183 35.210737 BFGS: 136 10:52:01 -251.523897 35.234943 BFGS: 137 10:52:02 -252.453381 35.170205 BFGS: 138 10:52:02 -253.359133 35.590705 BFGS: 139 10:52:03 -254.242578 38.588837 BFGS: 140 10:52:03 -255.107038 41.448207 BFGS: 141 10:52:04 -255.954993 44.174186 BFGS: 142 10:52:04 -256.788549 46.754912 BFGS: 143 10:52:05 -257.609174 49.181733 BFGS: 144 10:52:06 -258.420742 51.387067 BFGS: 145 10:52:06 -259.217706 53.446782 BFGS: 146 10:52:07 -259.999789 55.392519 BFGS: 147 10:52:07 -260.771404 57.043377 BFGS: 148 10:52:08 -261.526564 58.515584 BFGS: 149 10:52:08 -262.262760 59.770153 BFGS: 150 10:52:09 -262.975672 60.727274 BFGS: 151 10:52:10 -263.657691 61.413843 BFGS: 152 10:52:10 -264.300680 61.788506 BFGS: 153 10:52:11 -264.897879 61.798844 BFGS: 154 10:52:11 -265.430541 61.489820 BFGS: 155 10:52:12 -265.886749 60.860732 BFGS: 156 10:52:13 -266.251992 59.727158 BFGS: 157 10:52:13 -266.505934 58.131427 BFGS: 158 10:52:14 -266.605757 56.955171 BFGS: 159 10:52:14 -266.640516 55.788927 BFGS: 160 10:52:15 -266.647597 55.692918 BFGS: 161 10:52:16 -266.985093 52.113012 BFGS: 162 10:52:16 -267.535355 47.482017 BFGS: 163 10:52:17 -269.161083 37.035553 BFGS: 164 10:52:18 -272.245469 26.954481 BFGS: 165 10:52:18 -276.218487 21.000601 BFGS: 166 10:52:19 -277.740215 14.871822 BFGS: 167 10:52:20 -278.556352 9.175834 BFGS: 168 10:52:20 -278.936428 3.972193 BFGS: 169 10:52:21 -279.016018 0.653855 BFGS: 170 10:52:21 -279.019691 0.493386 BFGS: 171 10:52:22 -279.020865 0.094091 BFGS: 172 10:52:23 -279.020938 0.026215 BFGS: 173 10:52:23 -279.020943 0.000166 BFGS: 174 10:52:24 -279.020943 0.000002 BFGS: 175 10:52:25 -279.020943 0.000000 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.