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 16:43:57 -219.099112 13.469347 BFGS: 1 16:43:57 -222.744200 13.777148 BFGS: 2 16:43:58 -226.310031 14.069932 BFGS: 3 16:43:58 -229.655084 14.316248 BFGS: 4 16:43:58 -232.979500 14.530335 BFGS: 5 16:43:59 -236.225600 14.702319 BFGS: 6 16:43:59 -239.308315 14.822468 BFGS: 7 16:43:59 -242.131244 14.883815 BFGS: 8 16:43:59 -244.486831 14.883658 BFGS: 9 16:44:00 -246.220930 14.852527 BFGS: 10 16:44:00 -247.556323 14.805012 BFGS: 11 16:44:00 -248.651807 14.753325 BFGS: 12 16:44:00 -249.599386 14.699187 BFGS: 13 16:44:01 -250.451121 14.645874 BFGS: 14 16:44:01 -251.235803 14.590710 BFGS: 15 16:44:01 -251.971325 14.525502 BFGS: 16 16:44:01 -252.665308 14.449565 BFGS: 17 16:44:02 -253.323165 14.368360 BFGS: 18 16:44:02 -253.948270 14.270808 BFGS: 19 16:44:02 -254.541742 14.159997 BFGS: 20 16:44:02 -255.103874 14.035897 BFGS: 21 16:44:03 -255.634211 13.892819 BFGS: 22 16:44:03 -256.131494 13.736216 BFGS: 23 16:44:03 -256.594218 13.553981 BFGS: 24 16:44:03 -257.019803 13.345403 BFGS: 25 16:44:04 -257.405393 13.111156 BFGS: 26 16:44:04 -257.747282 12.843459 BFGS: 27 16:44:04 -258.041399 12.545656 BFGS: 28 16:44:04 -258.283823 12.203673 BFGS: 29 16:44:05 -258.467775 11.805986 BFGS: 30 16:44:05 -258.587054 11.335191 BFGS: 31 16:44:05 -258.635835 10.963610 BFGS: 32 16:44:06 -258.662558 10.799981 BFGS: 33 16:44:06 -258.720945 10.527421 BFGS: 34 16:44:06 -258.779489 10.331171 BFGS: 35 16:44:06 -258.841206 10.198717 BFGS: 36 16:44:07 -258.904743 10.119717 BFGS: 37 16:44:07 -258.962824 10.216471 BFGS: 38 16:44:07 -259.017501 10.213127 BFGS: 39 16:44:07 -259.069504 10.103825 BFGS: 40 16:44:08 -259.116268 10.050291 BFGS: 41 16:44:08 -259.158826 10.048343 BFGS: 42 16:44:08 -259.197941 10.047231 BFGS: 43 16:44:09 -259.234149 10.041980 BFGS: 44 16:44:09 -259.268783 10.033660 BFGS: 45 16:44:09 -259.301538 10.026247 BFGS: 46 16:44:09 -259.333480 10.019653 BFGS: 47 16:44:10 -259.364298 10.008055 BFGS: 48 16:44:10 -259.394122 9.999594 BFGS: 49 16:44:10 -259.422931 9.990332 BFGS: 50 16:44:11 -259.450523 9.980188 BFGS: 51 16:44:11 -259.476705 9.968761 BFGS: 52 16:44:11 -259.501273 9.956230 BFGS: 53 16:44:11 -259.524017 9.942438 BFGS: 54 16:44:12 -259.544718 9.927499 BFGS: 55 16:44:12 -259.563184 9.909676 BFGS: 56 16:44:12 -259.579168 9.892749 BFGS: 57 16:44:13 -259.592450 9.874250 BFGS: 58 16:44:13 -259.602853 9.854689 BFGS: 59 16:44:13 -259.610366 9.835177 BFGS: 60 16:44:14 -259.614696 9.805848 BFGS: 61 16:44:14 -259.616398 9.804494 BFGS: 62 16:44:14 -259.621830 9.814173 BFGS: 63 16:44:14 -259.625186 9.815476 BFGS: 64 16:44:15 -259.628856 9.824194 BFGS: 65 16:44:15 -259.631503 9.833141 BFGS: 66 16:44:15 -259.634033 9.840998 BFGS: 67 16:44:16 -259.639598 9.836107 BFGS: 68 16:44:16 -259.652277 9.832214 BFGS: 69 16:44:16 -259.674471 9.816364 BFGS: 70 16:44:16 -259.713585 9.802497 BFGS: 71 16:44:17 -259.773605 9.784370 BFGS: 72 16:44:17 -259.856749 9.766413 BFGS: 73 16:44:17 -259.965997 9.747120 BFGS: 74 16:44:18 -260.101415 9.729407 BFGS: 75 16:44:18 -260.263219 9.714069 BFGS: 76 16:44:18 -260.445695 9.698573 BFGS: 77 16:44:19 -260.657835 9.683863 BFGS: 78 16:44:19 -260.893945 9.676013 BFGS: 79 16:44:19 -261.125396 9.666612 BFGS: 80 16:44:19 -261.399785 9.655272 BFGS: 81 16:44:20 -261.699501 9.642510 BFGS: 82 16:44:20 -261.985675 9.633263 BFGS: 83 16:44:20 -262.330109 9.621358 BFGS: 84 16:44:20 -262.667829 9.608733 BFGS: 85 16:44:21 -263.058765 9.590126 BFGS: 86 16:44:21 -263.414017 9.571547 BFGS: 87 16:44:21 -263.838254 9.548706 BFGS: 88 16:44:22 -264.298125 9.524288 BFGS: 89 16:44:22 -264.793143 9.476199 BFGS: 90 16:44:22 -265.333975 9.422663 BFGS: 91 16:44:22 -265.946305 9.344102 BFGS: 92 16:44:23 -266.597012 9.246341 BFGS: 93 16:44:23 -267.240825 9.122865 BFGS: 94 16:44:23 -267.991090 8.979815 BFGS: 95 16:44:24 -268.686830 8.801783 BFGS: 96 16:44:24 -269.535369 8.605159 BFGS: 97 16:44:24 -270.248750 8.369881 BFGS: 98 16:44:24 -271.194783 8.139556 BFGS: 99 16:44:25 -271.911329 7.852907 BFGS: 100 16:44:25 -272.711888 7.617000 BFGS: 101 16:44:25 -273.507008 7.295026 BFGS: 102 16:44:26 -274.209810 7.051250 BFGS: 103 16:44:26 -274.964333 6.737616 BFGS: 104 16:44:26 -275.558935 6.624996 BFGS: 105 16:44:27 -276.153407 6.913917 BFGS: 106 16:44:27 -276.684565 7.167633 BFGS: 107 16:44:27 -277.180701 7.390837 BFGS: 108 16:44:27 -277.672225 7.581578 BFGS: 109 16:44:28 -278.109990 7.756305 BFGS: 110 16:44:28 -278.557445 7.900083 BFGS: 111 16:44:28 -278.978392 8.023502 BFGS: 112 16:44:29 -279.394999 8.121059 BFGS: 113 16:44:29 -279.788806 8.202533 BFGS: 114 16:44:29 -280.179825 8.258120 BFGS: 115 16:44:30 -280.551668 8.300087 BFGS: 116 16:44:30 -280.917542 8.318156 BFGS: 117 16:44:30 -281.269793 8.322398 BFGS: 118 16:44:31 -281.625181 8.299195 BFGS: 119 16:44:31 -281.962112 8.264300 BFGS: 120 16:44:31 -282.298690 8.197387 BFGS: 121 16:44:32 -282.615349 8.124513 BFGS: 122 16:44:32 -282.943329 8.004696 BFGS: 123 16:44:32 -283.236194 7.892966 BFGS: 124 16:44:33 -283.546746 7.719180 BFGS: 125 16:44:33 -283.817435 7.563415 BFGS: 126 16:44:33 -284.114845 7.314591 BFGS: 127 16:44:34 -284.352028 7.121771 BFGS: 128 16:44:34 -284.632995 6.778742 BFGS: 129 16:44:34 -284.837191 6.537793 BFGS: 130 16:44:34 -285.084701 6.107599 BFGS: 131 16:44:35 -285.258844 5.782320 BFGS: 132 16:44:35 -285.451814 5.275595 BFGS: 133 16:44:35 -285.592468 4.823088 BFGS: 134 16:44:35 -285.732229 4.176698 BFGS: 135 16:44:36 -285.825494 3.552964 BFGS: 136 16:44:36 -285.904883 2.556058 BFGS: 137 16:44:36 -285.935933 1.722096 BFGS: 138 16:44:36 -285.967464 1.149255 BFGS: 139 16:44:37 -286.025496 0.737359 BFGS: 140 16:44:37 -286.068586 0.408768 BFGS: 141 16:44:37 -286.085255 0.162510 BFGS: 142 16:44:37 -286.087847 0.025799 BFGS: 143 16:44:38 -286.087912 0.011163 BFGS: 144 16:44:38 -286.087918 0.004207 BFGS: 145 16:44:38 -286.087920 0.000901 BFGS: 146 16:44:38 -286.087920 0.000184 BFGS: 147 16:44:39 -286.087920 0.000028 BFGS: 148 16:44:39 -286.087920 0.000009 BFGS: 149 16:44:39 -286.087920 0.000000 BFGS: 150 16:44:39 -286.087920 0.000000 Minimization converged after 150 steps. Maximum force component: 5.576627181205357e-09 eV/Angstrom Maximum stress component: 3.4218279774748526e-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] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.87102606e-53 5.00000000e-01] [1.31185170e-34 2.50000000e-01 6.25850161e-01] [1.83847316e-35 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] [1.23450784e-35 5.76146776e-01 1.94361400e-01] [0.00000000e+00 4.23853224e-01 8.05638600e-01] [9.52159608e-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] [6.41674988e-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([[3.8946380335755584, 1.2339184696395374e-36, -5.328267427130485e-100], [-9.440833603636212e-37, 6.590751472184371, -1.5555932700465276e-63], [-5.041951829921959e-115, 4.2002848327321724e-63, 11.970453666692167]]) 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] [-1.40015340e-124 1.16642191e-072 3.32420299e-009] [ 1.40015340e-124 -1.16642191e-072 -3.32420299e-009] [-1.40015340e-124 1.16642191e-072 3.32420299e-009] [ 1.40015340e-124 -1.16642191e-072 -3.32420299e-009] [ 1.36364792e-046 -9.51977858e-010 -5.57662718e-009] [-1.36364792e-046 9.51977858e-010 -5.57662718e-009] [ 1.36364792e-046 -9.51977858e-010 5.57662718e-009] [-1.36364792e-046 9.51977858e-010 5.57662718e-009] [ 1.36364792e-046 -9.51977858e-010 -5.57662718e-009] [-1.36364792e-046 9.51977858e-010 -5.57662718e-009] [ 1.36364792e-046 -9.51977858e-010 5.57662718e-009] [-1.36364792e-046 9.51977858e-010 5.57662718e-009] [-7.44750454e-067 5.19918617e-030 6.19866207e-010] [ 3.72375227e-067 -2.59959309e-030 -6.19866207e-010] [-3.72375227e-067 2.59959309e-030 6.19866207e-010] [ 7.44750454e-067 -5.19918617e-030 -6.19866207e-010]] stress = [-4.59856487e-11 -1.13283659e-10 -3.42182798e-10 -6.93140741e-73 3.36989641e-97 -9.60391747e-34] energy per atom = -14.304395988288167 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0