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 17:29:10 -140.501568 17.113615 BFGS: 1 17:29:10 -143.687160 16.668174 BFGS: 2 17:29:10 -145.648237 15.951534 BFGS: 3 17:29:10 -147.511124 14.575039 BFGS: 4 17:29:10 -149.175606 12.974881 BFGS: 5 17:29:10 -150.625014 11.085009 BFGS: 6 17:29:10 -151.830410 8.881586 BFGS: 7 17:29:10 -152.761417 6.321164 BFGS: 8 17:29:11 -153.384920 3.224226 BFGS: 9 17:29:11 -153.603558 0.369474 BFGS: 10 17:29:11 -153.605668 0.336327 BFGS: 11 17:29:11 -153.625766 1.095173 BFGS: 12 17:29:11 -153.640206 2.038551 BFGS: 13 17:29:11 -153.656694 2.345714 BFGS: 14 17:29:11 -153.680205 2.733901 BFGS: 15 17:29:12 -153.755384 1.943451 BFGS: 16 17:29:12 -153.782813 1.619661 BFGS: 17 17:29:12 -153.860476 1.753241 BFGS: 18 17:29:12 -153.963801 3.559476 BFGS: 19 17:29:12 -154.064635 5.385351 BFGS: 20 17:29:12 -154.159729 7.261206 BFGS: 21 17:29:12 -154.244759 9.165836 BFGS: 22 17:29:12 -154.318203 11.079025 BFGS: 23 17:29:12 -154.379696 12.908968 BFGS: 24 17:29:12 -154.437075 14.875785 BFGS: 25 17:29:12 -154.489481 16.582029 BFGS: 26 17:29:12 -154.537477 18.292500 BFGS: 27 17:29:12 -154.580778 19.943716 BFGS: 28 17:29:12 -154.619257 21.559798 BFGS: 29 17:29:13 -154.654914 23.136053 BFGS: 30 17:29:13 -154.681099 24.563932 BFGS: 31 17:29:13 -154.704565 26.136887 BFGS: 32 17:29:13 -154.716805 27.500762 BFGS: 33 17:29:13 -154.721376 27.993539 BFGS: 34 17:29:13 -154.728637 28.981173 BFGS: 35 17:29:13 -154.735050 29.433965 BFGS: 36 17:29:13 -154.766728 30.810742 BFGS: 37 17:29:13 -154.818507 32.119156 BFGS: 38 17:29:13 -154.891971 33.292097 BFGS: 39 17:29:13 -155.000087 34.480498 BFGS: 40 17:29:13 -155.142911 35.596803 BFGS: 41 17:29:13 -155.316388 36.705041 BFGS: 42 17:29:13 -155.522953 37.745500 BFGS: 43 17:29:13 -155.764449 38.752618 BFGS: 44 17:29:13 -156.038594 39.769409 BFGS: 45 17:29:13 -156.343574 40.744914 BFGS: 46 17:29:13 -156.682020 41.721585 BFGS: 47 17:29:13 -157.038625 42.595396 BFGS: 48 17:29:13 -157.435364 43.568594 BFGS: 49 17:29:13 -157.858791 44.516099 BFGS: 50 17:29:14 -158.312039 45.467264 BFGS: 51 17:29:14 -158.790017 46.449962 BFGS: 52 17:29:14 -159.287003 47.389439 BFGS: 53 17:29:14 -159.807384 48.333640 BFGS: 54 17:29:14 -160.348334 49.272120 BFGS: 55 17:29:14 -160.908266 50.205207 BFGS: 56 17:29:14 -161.486067 51.126388 BFGS: 57 17:29:14 -162.078723 52.061347 BFGS: 58 17:29:14 -162.680270 52.962720 BFGS: 59 17:29:14 -163.291813 53.851761 BFGS: 60 17:29:14 -163.910320 54.721915 BFGS: 61 17:29:14 -164.534098 55.573161 BFGS: 62 17:29:14 -165.209277 56.632239 BFGS: 63 17:29:14 -165.865894 57.584743 BFGS: 64 17:29:14 -166.529809 58.513950 BFGS: 65 17:29:14 -167.186032 59.333703 BFGS: 66 17:29:14 -167.866060 60.174978 BFGS: 67 17:29:14 -168.552264 60.933848 BFGS: 68 17:29:14 -169.256831 61.670015 BFGS: 69 17:29:14 -169.984165 62.391816 BFGS: 70 17:29:14 -170.750608 63.153681 BFGS: 71 17:29:14 -171.535067 63.820409 BFGS: 72 17:29:14 -172.350015 64.466401 BFGS: 73 17:29:15 -173.282040 65.447013 BFGS: 74 17:29:15 -174.198313 65.988112 BFGS: 75 17:29:15 -175.150935 66.544042 BFGS: 76 17:29:15 -176.127727 67.029238 BFGS: 77 17:29:15 -177.129706 67.465959 BFGS: 78 17:29:15 -178.151319 67.833421 BFGS: 79 17:29:15 -179.188301 68.128059 BFGS: 80 17:29:15 -180.234127 68.336798 BFGS: 81 17:29:15 -181.281773 68.450384 BFGS: 82 17:29:15 -182.322763 68.456101 BFGS: 83 17:29:15 -183.347506 68.340289 BFGS: 84 17:29:15 -184.354685 68.127459 BFGS: 85 17:29:15 -185.346426 67.808581 BFGS: 86 17:29:15 -186.295675 67.252353 BFGS: 87 17:29:15 -187.257305 66.801353 BFGS: 88 17:29:15 -188.186455 66.154188 BFGS: 89 17:29:15 -189.090523 65.339952 BFGS: 90 17:29:16 -189.976543 64.405377 BFGS: 91 17:29:16 -190.839083 63.298366 BFGS: 92 17:29:16 -191.682717 62.037767 BFGS: 93 17:29:16 -192.505194 60.584236 BFGS: 94 17:29:16 -193.311308 58.937955 BFGS: 95 17:29:16 -194.097168 57.040472 BFGS: 96 17:29:16 -194.881468 54.941548 BFGS: 97 17:29:16 -195.667598 52.538997 BFGS: 98 17:29:16 -196.455526 49.676365 BFGS: 99 17:29:16 -197.304931 46.342579 BFGS: 100 17:29:16 -198.240747 42.131133 BFGS: 101 17:29:16 -199.475046 36.266243 BFGS: 102 17:29:16 -201.533898 24.716487 BFGS: 103 17:29:16 -204.435225 24.175614 BFGS: 104 17:29:16 -205.921134 24.594662 BFGS: 105 17:29:16 -207.265438 25.015500 BFGS: 106 17:29:16 -208.592281 25.437752 BFGS: 107 17:29:16 -209.926755 25.863302 BFGS: 108 17:29:17 -211.323948 26.279645 BFGS: 109 17:29:17 -212.652261 26.711385 BFGS: 110 17:29:17 -214.608229 26.791165 BFGS: 111 17:29:17 -216.059475 27.120689 BFGS: 112 17:29:17 -217.438967 27.465358 BFGS: 113 17:29:17 -218.815217 27.817119 BFGS: 114 17:29:17 -220.190044 28.159659 BFGS: 115 17:29:17 -221.532867 28.464907 BFGS: 116 17:29:17 -222.842167 28.741388 BFGS: 117 17:29:17 -224.488142 29.241130 BFGS: 118 17:29:17 -226.040560 29.678990 BFGS: 119 17:29:17 -227.660642 30.336467 BFGS: 120 17:29:17 -229.177938 30.694618 BFGS: 121 17:29:17 -230.736704 31.082906 BFGS: 122 17:29:17 -232.292246 31.419835 BFGS: 123 17:29:17 -233.900263 31.814852 BFGS: 124 17:29:18 -235.508059 32.196784 BFGS: 125 17:29:18 -237.111782 32.564481 BFGS: 126 17:29:18 -238.705631 32.916556 BFGS: 127 17:29:18 -240.281270 33.251676 BFGS: 128 17:29:18 -241.829898 33.666463 BFGS: 129 17:29:18 -243.331627 33.968497 BFGS: 130 17:29:18 -244.757893 34.252016 BFGS: 131 17:29:18 -246.071586 34.518102 BFGS: 132 17:29:18 -247.240982 34.786555 BFGS: 133 17:29:18 -248.321901 35.021891 BFGS: 134 17:29:18 -249.375279 35.182833 BFGS: 135 17:29:19 -250.367282 35.264481 BFGS: 136 17:29:19 -251.337139 35.283636 BFGS: 137 17:29:19 -252.270358 35.216507 BFGS: 138 17:29:19 -253.182037 36.602998 BFGS: 139 17:29:19 -254.073038 39.561978 BFGS: 140 17:29:19 -254.946550 42.383929 BFGS: 141 17:29:19 -255.804945 45.073269 BFGS: 142 17:29:19 -256.650300 47.616940 BFGS: 143 17:29:19 -257.484172 49.966742 BFGS: 144 17:29:19 -258.308037 52.151339 BFGS: 145 17:29:19 -259.119331 54.213798 BFGS: 146 17:29:19 -259.919441 56.093195 BFGS: 147 17:29:19 -260.710218 57.701406 BFGS: 148 17:29:19 -261.486249 59.115315 BFGS: 149 17:29:19 -262.244661 60.310863 BFGS: 150 17:29:19 -262.981518 61.202317 BFGS: 151 17:29:19 -263.689101 61.818375 BFGS: 152 17:29:19 -264.359298 62.115346 BFGS: 153 17:29:19 -264.985231 62.041988 BFGS: 154 17:29:20 -265.548088 61.641927 BFGS: 155 17:29:20 -266.035316 60.915680 BFGS: 156 17:29:20 -266.432138 59.683290 BFGS: 157 17:29:20 -266.717625 57.990019 BFGS: 158 17:29:20 -266.849362 56.501454 BFGS: 159 17:29:20 -266.886034 55.328568 BFGS: 160 17:29:20 -266.895093 55.136498 BFGS: 161 17:29:20 -266.980866 53.563265 BFGS: 162 17:29:20 -267.106649 51.939399 BFGS: 163 17:29:20 -267.538962 47.652264 BFGS: 164 17:29:20 -268.510420 40.158256 BFGS: 165 17:29:20 -270.793626 29.877441 BFGS: 166 17:29:20 -274.621114 26.562542 BFGS: 167 17:29:20 -276.789811 20.060163 BFGS: 168 17:29:20 -277.986558 13.924989 BFGS: 169 17:29:20 -278.659547 8.296715 BFGS: 170 17:29:20 -278.967103 3.173674 BFGS: 171 17:29:20 -279.017158 0.694914 BFGS: 172 17:29:20 -279.020119 0.363154 BFGS: 173 17:29:21 -279.020907 0.051759 BFGS: 174 17:29:21 -279.020942 0.012585 BFGS: 175 17:29:21 -279.020943 0.000667 BFGS: 176 17:29:21 -279.020943 0.000029 BFGS: 177 17:29:21 -279.020943 0.000002 BFGS: 178 17:29:21 -279.020943 0.000000 BFGS: 179 17:29:21 -279.020943 0.000000 BFGS: 180 17:29:21 -279.020943 0.000000 Minimization converged after 180 steps. Maximum force component: 1.7253918176059774e-09 eV/Angstrom Maximum stress component: 8.702471714019358e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[7.50000000e-01 7.50000000e-01 5.96277919e-32] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 1.70365120e-32] [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([[2.894008272957519, 2.655701360490185e-34, -8.08190425489564e-32], [6.641554434511252e-34, 2.8940082729575174, 7.028863950597066e-17], [-1.581682077362454e-33, 7.559895891377613e-17, 2.8940082729494416]]) forces = [[ 1.72539182e-09 1.72539182e-09 4.19148322e-26] [-1.72539182e-09 -1.72539182e-09 -4.19057003e-26] [-1.72539182e-09 1.72539182e-09 4.19148322e-26] [ 1.72539182e-09 -1.72539182e-09 -4.18965685e-26] [ 1.72539182e-09 1.72539182e-09 4.19148322e-26] [-1.72539182e-09 -1.72539182e-09 -4.19102663e-26] [-1.72539182e-09 1.72539182e-09 4.19102663e-26] [ 1.72539182e-09 -1.72539182e-09 -4.18965685e-26]] stress = [ 8.70247171e-10 8.70247171e-10 -8.49862862e-11 7.98260419e-26 -9.56608597e-33 2.04571200e-49] energy per atom = -34.87761785414838 =============================================== 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.