element(s): ['Al', 'U'] AFLOW prototype label: A4B_oI20_74_aeh_e Parameter names: ['a', 'b/a', 'c/a', 'z2', 'z3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4357', '1.4448452', '3.1495593', '0.61439661', '0.38647055', '0.9610302', '0.19764694'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'U'] representative atom coordinates = [[0. 0. 0. ] [0. 0.25 0.61439661] [0. 0.9610302 0.19764694] [0. 0.25 0.38647055]] spacegroup = 74 cell = [[4.4357, 0, 0], [0, 6.4089, 0], [0, 0, 13.9705]] ========================================= Step Time Energy fmax BFGS: 0 16:50:58 -219.099112 13.469347 BFGS: 1 16:50:58 -222.744200 13.777148 BFGS: 2 16:50:59 -226.310031 14.069932 BFGS: 3 16:50:59 -229.655084 14.316248 BFGS: 4 16:51:00 -232.979500 14.530335 BFGS: 5 16:51:00 -236.225600 14.702319 BFGS: 6 16:51:00 -239.308315 14.822468 BFGS: 7 16:51:01 -242.131244 14.883815 BFGS: 8 16:51:01 -244.486831 14.883658 BFGS: 9 16:51:01 -246.220930 14.852527 BFGS: 10 16:51:02 -247.556323 14.805012 BFGS: 11 16:51:02 -248.651807 14.753325 BFGS: 12 16:51:02 -249.599386 14.699187 BFGS: 13 16:51:03 -250.451121 14.645874 BFGS: 14 16:51:03 -251.235803 14.590710 BFGS: 15 16:51:03 -251.971325 14.525502 BFGS: 16 16:51:04 -252.665308 14.449565 BFGS: 17 16:51:04 -253.323165 14.368360 BFGS: 18 16:51:04 -253.948270 14.270808 BFGS: 19 16:51:05 -254.541742 14.159997 BFGS: 20 16:51:05 -255.103874 14.035897 BFGS: 21 16:51:05 -255.634211 13.892819 BFGS: 22 16:51:06 -256.131494 13.736216 BFGS: 23 16:51:06 -256.594218 13.553981 BFGS: 24 16:51:07 -257.019803 13.345403 BFGS: 25 16:51:07 -257.405393 13.111156 BFGS: 26 16:51:07 -257.747282 12.843459 BFGS: 27 16:51:07 -258.041399 12.545656 BFGS: 28 16:51:08 -258.283823 12.203673 BFGS: 29 16:51:08 -258.467775 11.805986 BFGS: 30 16:51:08 -258.587054 11.335191 BFGS: 31 16:51:08 -258.635835 10.963610 BFGS: 32 16:51:09 -258.662558 10.799981 BFGS: 33 16:51:09 -258.720945 10.527421 BFGS: 34 16:51:09 -258.779489 10.331171 BFGS: 35 16:51:09 -258.841206 10.198717 BFGS: 36 16:51:10 -258.904743 10.119717 BFGS: 37 16:51:10 -258.962824 10.216471 BFGS: 38 16:51:10 -259.017501 10.213127 BFGS: 39 16:51:11 -259.069504 10.103825 BFGS: 40 16:51:11 -259.116268 10.050291 BFGS: 41 16:51:11 -259.158826 10.048343 BFGS: 42 16:51:11 -259.197941 10.047231 BFGS: 43 16:51:12 -259.234149 10.041980 BFGS: 44 16:51:12 -259.268783 10.033660 BFGS: 45 16:51:12 -259.301538 10.026247 BFGS: 46 16:51:13 -259.333480 10.019653 BFGS: 47 16:51:13 -259.364298 10.008055 BFGS: 48 16:51:13 -259.394122 9.999594 BFGS: 49 16:51:13 -259.422931 9.990332 BFGS: 50 16:51:13 -259.450523 9.980188 BFGS: 51 16:51:14 -259.476705 9.968761 BFGS: 52 16:51:14 -259.501273 9.956230 BFGS: 53 16:51:14 -259.524017 9.942438 BFGS: 54 16:51:14 -259.544718 9.927499 BFGS: 55 16:51:15 -259.563184 9.909676 BFGS: 56 16:51:15 -259.579168 9.892749 BFGS: 57 16:51:16 -259.592450 9.874250 BFGS: 58 16:51:16 -259.602853 9.854689 BFGS: 59 16:51:16 -259.610366 9.835177 BFGS: 60 16:51:16 -259.614696 9.805848 BFGS: 61 16:51:17 -259.616398 9.804494 BFGS: 62 16:51:17 -259.621830 9.814173 BFGS: 63 16:51:17 -259.625186 9.815476 BFGS: 64 16:51:17 -259.628856 9.824194 BFGS: 65 16:51:18 -259.631503 9.833141 BFGS: 66 16:51:18 -259.634033 9.840998 BFGS: 67 16:51:19 -259.639598 9.836107 BFGS: 68 16:51:19 -259.652277 9.832214 BFGS: 69 16:51:19 -259.674471 9.816364 BFGS: 70 16:51:19 -259.713585 9.802497 BFGS: 71 16:51:20 -259.773605 9.784370 BFGS: 72 16:51:20 -259.856749 9.766413 BFGS: 73 16:51:20 -259.965997 9.747120 BFGS: 74 16:51:21 -260.101415 9.729407 BFGS: 75 16:51:21 -260.263219 9.714069 BFGS: 76 16:51:21 -260.445695 9.698573 BFGS: 77 16:51:22 -260.657835 9.683863 BFGS: 78 16:51:22 -260.893945 9.676013 BFGS: 79 16:51:22 -261.125396 9.666612 BFGS: 80 16:51:22 -261.399785 9.655272 BFGS: 81 16:51:22 -261.699501 9.642510 BFGS: 82 16:51:22 -261.985675 9.633263 BFGS: 83 16:51:23 -262.330109 9.621358 BFGS: 84 16:51:23 -262.667829 9.608733 BFGS: 85 16:51:23 -263.058765 9.590126 BFGS: 86 16:51:23 -263.414017 9.571547 BFGS: 87 16:51:23 -263.838254 9.548706 BFGS: 88 16:51:23 -264.298125 9.524288 BFGS: 89 16:51:23 -264.793143 9.476199 BFGS: 90 16:51:23 -265.333975 9.422663 BFGS: 91 16:51:24 -265.946305 9.344102 BFGS: 92 16:51:24 -266.597012 9.246341 BFGS: 93 16:51:24 -267.240825 9.122865 BFGS: 94 16:51:24 -267.991090 8.979815 BFGS: 95 16:51:24 -268.686830 8.801783 BFGS: 96 16:51:24 -269.535369 8.605159 BFGS: 97 16:51:24 -270.248750 8.369881 BFGS: 98 16:51:24 -271.194783 8.139556 BFGS: 99 16:51:24 -271.911329 7.852907 BFGS: 100 16:51:24 -272.711888 7.617000 BFGS: 101 16:51:25 -273.507008 7.295026 BFGS: 102 16:51:25 -274.209810 7.051250 BFGS: 103 16:51:25 -274.964333 6.737616 BFGS: 104 16:51:25 -275.558935 6.624996 BFGS: 105 16:51:25 -276.153407 6.913917 BFGS: 106 16:51:25 -276.684565 7.167633 BFGS: 107 16:51:25 -277.180701 7.390837 BFGS: 108 16:51:25 -277.672225 7.581578 BFGS: 109 16:51:25 -278.109990 7.756305 BFGS: 110 16:51:25 -278.557445 7.900083 BFGS: 111 16:51:25 -278.978392 8.023502 BFGS: 112 16:51:25 -279.394999 8.121059 BFGS: 113 16:51:25 -279.788806 8.202533 BFGS: 114 16:51:25 -280.179825 8.258120 BFGS: 115 16:51:25 -280.551668 8.300087 BFGS: 116 16:51:25 -280.917542 8.318156 BFGS: 117 16:51:26 -281.269793 8.322398 BFGS: 118 16:51:26 -281.625181 8.299195 BFGS: 119 16:51:26 -281.962112 8.264300 BFGS: 120 16:51:26 -282.298690 8.197387 BFGS: 121 16:51:26 -282.615349 8.124513 BFGS: 122 16:51:26 -282.943329 8.004696 BFGS: 123 16:51:26 -283.236194 7.892966 BFGS: 124 16:51:27 -283.546746 7.719180 BFGS: 125 16:51:27 -283.817435 7.563415 BFGS: 126 16:51:27 -284.114845 7.314591 BFGS: 127 16:51:27 -284.352028 7.121771 BFGS: 128 16:51:27 -284.632995 6.778742 BFGS: 129 16:51:28 -284.837191 6.537793 BFGS: 130 16:51:28 -285.084701 6.107599 BFGS: 131 16:51:28 -285.258844 5.782320 BFGS: 132 16:51:28 -285.451814 5.275595 BFGS: 133 16:51:28 -285.592468 4.823088 BFGS: 134 16:51:29 -285.732229 4.176698 BFGS: 135 16:51:29 -285.825494 3.552964 BFGS: 136 16:51:29 -285.904883 2.556058 BFGS: 137 16:51:29 -285.935933 1.722096 BFGS: 138 16:51:29 -285.967464 1.149255 BFGS: 139 16:51:29 -286.025496 0.737359 BFGS: 140 16:51:29 -286.068586 0.408768 BFGS: 141 16:51:29 -286.085255 0.162510 BFGS: 142 16:51:29 -286.087847 0.025799 BFGS: 143 16:51:29 -286.087912 0.011163 BFGS: 144 16:51:29 -286.087918 0.004207 BFGS: 145 16:51:29 -286.087920 0.000901 BFGS: 146 16:51:29 -286.087920 0.000184 BFGS: 147 16:51:29 -286.087920 0.000028 BFGS: 148 16:51:29 -286.087920 0.000009 BFGS: 149 16:51:29 -286.087920 0.000000 BFGS: 150 16:51:30 -286.087920 0.000000 Minimization converged after 150 steps. Maximum force component: 5.576632524147735e-09 eV/Angstrom Maximum stress component: 3.4218108651397004e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'U', 'U', 'U', 'U'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.28675214e-52 5.00000000e-01 1.12727669e-80] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [8.18496716e-35 2.50000000e-01 6.25850161e-01] [0.00000000e+00 7.50000000e-01 3.74149839e-01] [5.00000000e-01 7.50000000e-01 1.25850161e-01] [5.00000000e-01 2.50000000e-01 8.74149839e-01] [0.00000000e+00 9.23853224e-01 1.94361400e-01] [0.00000000e+00 5.76146776e-01 1.94361400e-01] [0.00000000e+00 4.23853224e-01 8.05638600e-01] [2.67775776e-35 7.61467760e-02 8.05638600e-01] [5.00000000e-01 4.23853224e-01 6.94361400e-01] [5.00000000e-01 7.61467760e-02 6.94361400e-01] [5.00000000e-01 9.23853224e-01 3.05638600e-01] [5.00000000e-01 5.76146776e-01 3.05638600e-01] [0.00000000e+00 2.50000000e-01 3.74952255e-01] [2.56257768e-36 7.50000000e-01 6.25047745e-01] [5.00000000e-01 7.50000000e-01 8.74952255e-01] [5.00000000e-01 2.50000000e-01 1.25047745e-01]] cellpar = Cell([[3.894638033575559, -8.435460584420776e-37, 1.3094250072537267e-99], [-4.716182718255503e-37, 6.590751472184371, -1.0428948992245997e-63], [2.0723311347090115e-114, 5.659620990779981e-63, 11.970453666692169]]) forces = [[ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [-2.40025600e-032 5.20032564e-069 3.32418579e-009] [ 2.55027200e-032 -5.52524776e-069 -3.32418579e-009] [-2.40025600e-032 5.20032564e-069 3.32418579e-009] [ 2.40025600e-032 -5.20032564e-069 -3.32418579e-009] [-4.11606401e-032 -9.51978771e-010 -5.57663252e-009] [-6.81213037e-047 9.51978771e-010 -5.57663252e-009] [ 3.60038401e-032 -9.51978771e-010 5.57663252e-009] [ 3.00032000e-032 9.51978771e-010 5.57663252e-009] [-4.50048001e-032 -9.51978771e-010 -5.57663252e-009] [-1.20012800e-032 9.51978771e-010 -5.57663252e-009] [ 1.20012800e-032 -9.51978771e-010 5.57663252e-009] [ 4.50048001e-032 9.51978771e-010 5.57663252e-009] [ 1.44015360e-031 4.06186420e-032 6.19920645e-010] [-9.60102401e-032 2.07947228e-068 -6.19920645e-010] [ 1.92020480e-031 -4.15897386e-068 6.19920645e-010] [-1.07320983e-124 -2.93097989e-073 -6.19920645e-010]] stress = [-4.59844751e-11 -1.13283682e-10 -3.42181087e-10 2.07797063e-73 -4.54072455e-97 9.60391747e-34] energy per atom = -14.304395988288158 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0