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 18:13:49 -219.099112 13.4693 BFGS: 1 18:13:49 -222.744200 13.7771 BFGS: 2 18:13:49 -226.310031 14.0699 BFGS: 3 18:13:49 -229.655084 14.3162 BFGS: 4 18:13:49 -232.979500 14.5303 BFGS: 5 18:13:49 -236.225600 14.7023 BFGS: 6 18:13:49 -239.308315 14.8225 BFGS: 7 18:13:49 -242.131244 14.8838 BFGS: 8 18:13:49 -244.486831 14.8837 BFGS: 9 18:13:49 -246.220930 14.8525 BFGS: 10 18:13:49 -247.556323 14.8050 BFGS: 11 18:13:49 -248.651807 14.7533 BFGS: 12 18:13:49 -249.599386 14.6992 BFGS: 13 18:13:49 -250.451121 14.6459 BFGS: 14 18:13:49 -251.235803 14.5907 BFGS: 15 18:13:49 -251.971325 14.5255 BFGS: 16 18:13:49 -252.665308 14.4496 BFGS: 17 18:13:49 -253.323165 14.3684 BFGS: 18 18:13:49 -253.948270 14.2708 BFGS: 19 18:13:49 -254.541742 14.1600 BFGS: 20 18:13:49 -255.103874 14.0359 BFGS: 21 18:13:49 -255.634211 13.8928 BFGS: 22 18:13:49 -256.131494 13.7362 BFGS: 23 18:13:49 -256.594218 13.5540 BFGS: 24 18:13:50 -257.019803 13.3454 BFGS: 25 18:13:50 -257.405393 13.1112 BFGS: 26 18:13:50 -257.747282 12.8435 BFGS: 27 18:13:50 -258.041399 12.5457 BFGS: 28 18:13:50 -258.283823 12.2037 BFGS: 29 18:13:50 -258.467775 11.8060 BFGS: 30 18:13:50 -258.587054 11.3352 BFGS: 31 18:13:50 -258.635835 10.9636 BFGS: 32 18:13:50 -258.662558 10.8000 BFGS: 33 18:13:50 -258.720945 10.5274 BFGS: 34 18:13:50 -258.779489 10.3312 BFGS: 35 18:13:50 -258.841206 10.1987 BFGS: 36 18:13:50 -258.904743 10.1197 BFGS: 37 18:13:51 -258.962824 10.2165 BFGS: 38 18:13:51 -259.017501 10.2131 BFGS: 39 18:13:51 -259.069504 10.1038 BFGS: 40 18:13:51 -259.116268 10.0503 BFGS: 41 18:13:51 -259.158826 10.0483 BFGS: 42 18:13:51 -259.197941 10.0472 BFGS: 43 18:13:51 -259.234149 10.0420 BFGS: 44 18:13:51 -259.268783 10.0337 BFGS: 45 18:13:51 -259.301538 10.0262 BFGS: 46 18:13:51 -259.333480 10.0197 BFGS: 47 18:13:51 -259.364298 10.0081 BFGS: 48 18:13:51 -259.394122 9.9996 BFGS: 49 18:13:51 -259.422931 9.9903 BFGS: 50 18:13:51 -259.450523 9.9802 BFGS: 51 18:13:51 -259.476705 9.9688 BFGS: 52 18:13:51 -259.501273 9.9562 BFGS: 53 18:13:51 -259.524017 9.9424 BFGS: 54 18:13:51 -259.544718 9.9275 BFGS: 55 18:13:52 -259.563184 9.9097 BFGS: 56 18:13:52 -259.579168 9.8927 BFGS: 57 18:13:52 -259.592450 9.8743 BFGS: 58 18:13:52 -259.602853 9.8547 BFGS: 59 18:13:52 -259.610366 9.8352 BFGS: 60 18:13:52 -259.614696 9.8058 BFGS: 61 18:13:52 -259.616398 9.8045 BFGS: 62 18:13:52 -259.621830 9.8142 BFGS: 63 18:13:52 -259.625186 9.8155 BFGS: 64 18:13:52 -259.628856 9.8242 BFGS: 65 18:13:52 -259.631503 9.8331 BFGS: 66 18:13:52 -259.634033 9.8410 BFGS: 67 18:13:52 -259.639598 9.8361 BFGS: 68 18:13:52 -259.652277 9.8322 BFGS: 69 18:13:52 -259.674471 9.8164 BFGS: 70 18:13:53 -259.713585 9.8025 BFGS: 71 18:13:53 -259.773605 9.7844 BFGS: 72 18:13:53 -259.856749 9.7664 BFGS: 73 18:13:53 -259.965997 9.7471 BFGS: 74 18:13:53 -260.101415 9.7294 BFGS: 75 18:13:53 -260.263219 9.7141 BFGS: 76 18:13:53 -260.445695 9.6986 BFGS: 77 18:13:53 -260.657835 9.6839 BFGS: 78 18:13:53 -260.893945 9.6760 BFGS: 79 18:13:53 -261.125396 9.6666 BFGS: 80 18:13:53 -261.399785 9.6553 BFGS: 81 18:13:53 -261.699501 9.6425 BFGS: 82 18:13:53 -261.985675 9.6333 BFGS: 83 18:13:53 -262.330109 9.6214 BFGS: 84 18:13:53 -262.667829 9.6087 BFGS: 85 18:13:53 -263.058765 9.5901 BFGS: 86 18:13:53 -263.414017 9.5715 BFGS: 87 18:13:53 -263.838254 9.5487 BFGS: 88 18:13:53 -264.298125 9.5243 BFGS: 89 18:13:53 -264.793143 9.4762 BFGS: 90 18:13:53 -265.333975 9.4227 BFGS: 91 18:13:53 -265.946305 9.3441 BFGS: 92 18:13:53 -266.597012 9.2463 BFGS: 93 18:13:53 -267.240825 9.1229 BFGS: 94 18:13:53 -267.991090 8.9798 BFGS: 95 18:13:54 -268.686830 8.8018 BFGS: 96 18:13:54 -269.535369 8.6052 BFGS: 97 18:13:54 -270.248750 8.3699 BFGS: 98 18:13:54 -271.194783 8.1396 BFGS: 99 18:13:54 -271.911329 7.8529 BFGS: 100 18:13:54 -272.711888 7.6170 BFGS: 101 18:13:54 -273.507008 7.2950 BFGS: 102 18:13:54 -274.209810 7.0512 BFGS: 103 18:13:54 -274.964333 6.7376 BFGS: 104 18:13:54 -275.558935 6.6250 BFGS: 105 18:13:54 -276.153407 6.9139 BFGS: 106 18:13:54 -276.684565 7.1676 BFGS: 107 18:13:54 -277.180701 7.3908 BFGS: 108 18:13:54 -277.672225 7.5816 BFGS: 109 18:13:54 -278.109990 7.7563 BFGS: 110 18:13:54 -278.557445 7.9001 BFGS: 111 18:13:54 -278.978392 8.0235 BFGS: 112 18:13:54 -279.394999 8.1211 BFGS: 113 18:13:54 -279.788806 8.2025 BFGS: 114 18:13:54 -280.179825 8.2581 BFGS: 115 18:13:54 -280.551668 8.3001 BFGS: 116 18:13:54 -280.917542 8.3182 BFGS: 117 18:13:55 -281.269793 8.3224 BFGS: 118 18:13:55 -281.625181 8.2992 BFGS: 119 18:13:55 -281.962112 8.2643 BFGS: 120 18:13:55 -282.298690 8.1974 BFGS: 121 18:13:55 -282.615349 8.1245 BFGS: 122 18:13:55 -282.943329 8.0047 BFGS: 123 18:13:55 -283.236194 7.8930 BFGS: 124 18:13:55 -283.546746 7.7192 BFGS: 125 18:13:55 -283.817435 7.5634 BFGS: 126 18:13:55 -284.114845 7.3146 BFGS: 127 18:13:55 -284.352028 7.1218 BFGS: 128 18:13:55 -284.632995 6.7787 BFGS: 129 18:13:55 -284.837191 6.5378 BFGS: 130 18:13:55 -285.084701 6.1076 BFGS: 131 18:13:55 -285.258844 5.7823 BFGS: 132 18:13:55 -285.451814 5.2756 BFGS: 133 18:13:56 -285.592468 4.8231 BFGS: 134 18:13:56 -285.732229 4.1767 BFGS: 135 18:13:56 -285.825494 3.5530 BFGS: 136 18:13:56 -285.904883 2.5561 BFGS: 137 18:13:56 -285.935933 1.7221 BFGS: 138 18:13:56 -285.967464 1.1493 BFGS: 139 18:13:56 -286.025496 0.7374 BFGS: 140 18:13:56 -286.068586 0.4088 BFGS: 141 18:13:56 -286.085255 0.1625 BFGS: 142 18:13:56 -286.087847 0.0258 BFGS: 143 18:13:56 -286.087912 0.0112 BFGS: 144 18:13:56 -286.087918 0.0042 BFGS: 145 18:13:56 -286.087920 0.0009 BFGS: 146 18:13:56 -286.087920 0.0002 BFGS: 147 18:13:56 -286.087920 0.0000 BFGS: 148 18:13:56 -286.087920 0.0000 BFGS: 149 18:13:56 -286.087920 0.0000 BFGS: 150 18:13:56 -286.087920 0.0000 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