element(s): ['H', 'W'] AFLOW prototype label: A5B_oP12_51_eij_f Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0022', '0.47970744', '0.72894939', '0.13832868', '0.87997434', '0.89546222', '0.31379911', '0.92106804', '0.78000406'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'W'] representative atom coordinates = [[0.25 0. 0.13832868] [0.89546222 0. 0.31379911] [0.92106804 0.5 0.78000406] [0.25 0.5 0.87997434]] spacegroup = 51 cell = [[6.0022, 0, 0], [0, 2.8793, 0], [0, 0, 4.3753]] ========================================= Step Time Energy fmax BFGS: 0 16:58:09 -168.124065 62.4634 BFGS: 1 16:58:09 -175.389960 28.7866 BFGS: 2 16:58:09 -178.454661 23.3497 BFGS: 3 16:58:09 -180.859380 20.3513 BFGS: 4 16:58:09 -183.086409 17.9602 BFGS: 5 16:58:09 -184.908311 16.1712 BFGS: 6 16:58:09 -186.559872 14.8049 BFGS: 7 16:58:09 -188.136137 13.5956 BFGS: 8 16:58:09 -189.699193 12.4488 BFGS: 9 16:58:09 -191.240362 11.3928 BFGS: 10 16:58:09 -192.763390 11.0775 BFGS: 11 16:58:10 -194.275472 11.4228 BFGS: 12 16:58:10 -195.784969 12.0771 BFGS: 13 16:58:10 -197.301337 12.7318 BFGS: 14 16:58:10 -198.835053 13.4017 BFGS: 15 16:58:10 -200.394054 14.0657 BFGS: 16 16:58:10 -201.985631 14.7361 BFGS: 17 16:58:10 -203.614673 15.4253 BFGS: 18 16:58:10 -205.287812 16.1142 BFGS: 19 16:58:10 -207.009393 16.8296 BFGS: 20 16:58:10 -208.778324 17.5379 BFGS: 21 16:58:10 -210.598917 18.2695 BFGS: 22 16:58:10 -212.471690 18.9943 BFGS: 23 16:58:10 -214.399886 19.7268 BFGS: 24 16:58:10 -216.384933 20.4765 BFGS: 25 16:58:10 -218.427830 21.2172 BFGS: 26 16:58:11 -220.531561 21.9945 BFGS: 27 16:58:11 -222.687301 22.7282 BFGS: 28 16:58:11 -224.898825 23.4606 BFGS: 29 16:58:11 -227.163637 24.1637 BFGS: 30 16:58:11 -229.475808 24.8371 BFGS: 31 16:58:11 -231.829006 25.4692 BFGS: 32 16:58:11 -234.216294 26.0677 BFGS: 33 16:58:11 -236.626922 26.5797 BFGS: 34 16:58:11 -239.048657 27.0101 BFGS: 35 16:58:11 -241.465212 27.3514 BFGS: 36 16:58:11 -243.860282 27.5809 BFGS: 37 16:58:11 -246.221621 27.7103 BFGS: 38 16:58:11 -248.514092 27.7265 BFGS: 39 16:58:11 -250.810813 27.6680 BFGS: 40 16:58:12 -253.181868 27.4660 BFGS: 41 16:58:12 -255.459964 27.1459 BFGS: 42 16:58:12 -257.710983 26.6566 BFGS: 43 16:58:12 -259.870552 26.0288 BFGS: 44 16:58:12 -261.952909 25.3123 BFGS: 45 16:58:12 -263.971473 24.4630 BFGS: 46 16:58:12 -265.933493 23.4905 BFGS: 47 16:58:12 -267.847220 22.3804 BFGS: 48 16:58:12 -269.723106 21.1197 BFGS: 49 16:58:12 -271.579957 19.6793 BFGS: 50 16:58:12 -273.446118 18.0593 BFGS: 51 16:58:13 -275.392940 16.1908 BFGS: 52 16:58:13 -277.648612 14.0207 BFGS: 53 16:58:13 -279.642311 12.1700 BFGS: 54 16:58:13 -282.648851 15.4886 BFGS: 55 16:58:13 -285.356192 17.6063 BFGS: 56 16:58:13 -287.390808 11.4108 BFGS: 57 16:58:13 -288.184419 4.1356 BFGS: 58 16:58:13 -288.624921 4.4690 BFGS: 59 16:58:14 -288.934283 2.9708 BFGS: 60 16:58:14 -289.134022 3.5994 BFGS: 61 16:58:14 -289.266311 1.1063 BFGS: 62 16:58:14 -289.287718 1.5266 BFGS: 63 16:58:14 -289.304305 1.6271 BFGS: 64 16:58:14 -289.341973 1.9319 BFGS: 65 16:58:14 -289.401850 2.1261 BFGS: 66 16:58:14 -289.441948 1.1546 BFGS: 67 16:58:14 -289.453511 0.6254 BFGS: 68 16:58:14 -289.465217 0.8225 BFGS: 69 16:58:15 -289.478823 1.7046 BFGS: 70 16:58:15 -289.517232 2.3090 BFGS: 71 16:58:15 -289.554805 2.6531 BFGS: 72 16:58:15 -289.594039 2.9627 BFGS: 73 16:58:15 -289.638291 4.2175 BFGS: 74 16:58:15 -289.681044 5.5716 BFGS: 75 16:58:15 -289.722473 6.9850 BFGS: 76 16:58:15 -289.766267 8.3744 BFGS: 77 16:58:15 -289.810210 9.6805 BFGS: 78 16:58:15 -289.854946 10.8572 BFGS: 79 16:58:15 -289.903598 11.8802 BFGS: 80 16:58:15 -289.954246 12.7897 BFGS: 81 16:58:15 -290.014784 13.5473 BFGS: 82 16:58:15 -290.083139 14.1896 BFGS: 83 16:58:15 -290.162619 14.7145 BFGS: 84 16:58:15 -290.253107 15.1318 BFGS: 85 16:58:16 -290.353443 15.4647 BFGS: 86 16:58:16 -290.477184 15.6408 BFGS: 87 16:58:16 -290.599884 15.7895 BFGS: 88 16:58:16 -290.775602 15.6273 BFGS: 89 16:58:16 -290.931224 15.5275 BFGS: 90 16:58:16 -291.197887 14.8416 BFGS: 91 16:58:16 -291.433737 14.2648 BFGS: 92 16:58:16 -291.864686 12.6267 BFGS: 93 16:58:16 -292.305366 12.4350 BFGS: 94 16:58:16 -293.220128 11.6380 BFGS: 95 16:58:16 -293.981629 10.7176 BFGS: 96 16:58:17 -294.777684 9.7986 BFGS: 97 16:58:17 -295.499443 8.9815 BFGS: 98 16:58:17 -296.494921 8.4185 BFGS: 99 16:58:17 -297.896544 7.9796 BFGS: 100 16:58:17 -299.876836 9.6126 BFGS: 101 16:58:17 -302.644779 12.7955 BFGS: 102 16:58:17 -304.594369 9.2066 BFGS: 103 16:58:17 -304.819450 6.6322 BFGS: 104 16:58:17 -304.893379 10.5479 BFGS: 105 16:58:17 -305.188292 4.8746 BFGS: 106 16:58:17 -305.270971 3.7812 BFGS: 107 16:58:17 -305.327459 2.5318 BFGS: 108 16:58:17 -305.385466 2.5928 BFGS: 109 16:58:17 -305.401802 2.4077 BFGS: 110 16:58:17 -305.466270 2.2652 BFGS: 111 16:58:17 -305.502876 2.1588 BFGS: 112 16:58:17 -305.583218 1.5735 BFGS: 113 16:58:17 -305.648373 1.4281 BFGS: 114 16:58:17 -305.688469 0.8220 BFGS: 115 16:58:18 -305.698926 0.3072 BFGS: 116 16:58:18 -305.699395 0.2336 BFGS: 117 16:58:18 -305.699453 0.2120 BFGS: 118 16:58:18 -305.699478 0.2053 BFGS: 119 16:58:18 -305.699500 0.2039 BFGS: 120 16:58:18 -305.699505 0.2100 BFGS: 121 16:58:18 -305.699512 0.2406 BFGS: 122 16:58:18 -305.699512 0.2422 BFGS: 123 16:58:18 -305.699519 0.2480 BFGS: 124 16:58:18 -305.699529 0.2527 BFGS: 125 16:58:18 -305.699561 0.2600 BFGS: 126 16:58:18 -305.699637 0.2737 BFGS: 127 16:58:18 -305.699821 0.2892 BFGS: 128 16:58:18 -305.700187 0.2775 BFGS: 129 16:58:18 -305.700718 0.2018 BFGS: 130 16:58:18 -305.701122 0.0792 BFGS: 131 16:58:18 -305.701237 0.0204 BFGS: 132 16:58:19 -305.701248 0.0036 BFGS: 133 16:58:19 -305.701249 0.0004 BFGS: 134 16:58:19 -305.701249 0.0000 BFGS: 135 16:58:19 -305.701249 0.0000 BFGS: 136 16:58:19 -305.701249 0.0000 BFGS: 137 16:58:19 -305.701249 0.0000 BFGS: 138 16:58:19 -305.701249 0.0000 BFGS: 139 16:58:19 -305.701249 0.0000 Minimization converged after 139 steps. Maximum force component: 8.819597050238865e-09 eV/Angstrom Maximum stress component: 7.908349385207606e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'W', 'W'] basis = [[2.50000000e-01 2.45518598e-33 9.16990924e-02] [7.50000000e-01 0.00000000e+00 9.08300908e-01] [1.11668846e-02 1.01021984e-34 3.97341717e-01] [4.88833115e-01 1.18789123e-34 3.97341717e-01] [9.88833115e-01 0.00000000e+00 6.02658283e-01] [5.11166885e-01 0.00000000e+00 6.02658283e-01] [9.65232937e-01 5.00000000e-01 9.19602091e-01] [5.34767063e-01 5.00000000e-01 9.19602091e-01] [3.47670626e-02 5.00000000e-01 8.03979088e-02] [4.65232937e-01 5.00000000e-01 8.03979088e-02] [2.50000000e-01 5.00000000e-01 5.89241281e-01] [7.50000000e-01 5.00000000e-01 4.10758719e-01]] cellpar = Cell([[5.731197660659294, -8.633095467097088e-35, 0.0], [-1.6591445824559498e-35, 2.8762939260109914, 0.0], [0.0, 0.0, 2.9403543588912533]]) forces = [[ 1.41284930e-31 -2.12822235e-66 8.42810963e-10] [ 3.53212326e-32 -5.32055586e-67 -8.42810963e-10] [-1.26609763e-10 1.90716537e-45 2.50509326e-10] [ 1.26609763e-10 -1.90716537e-45 2.50509326e-10] [ 1.26609763e-10 -1.90716537e-45 -2.50509326e-10] [-1.26609763e-10 1.90716537e-45 -2.50509326e-10] [-4.31990338e-09 6.50721551e-44 1.00874248e-09] [ 4.31990338e-09 3.18523585e-33 1.00874248e-09] [ 4.31990338e-09 -6.50721551e-44 -1.00874248e-09] [-4.31990338e-09 6.50721551e-44 -1.00874248e-09] [ 1.80844711e-29 -2.72412460e-64 8.81959705e-09] [ 4.52111777e-30 -6.81031151e-65 -8.81959705e-09]] stress = [ 1.64693542e-10 -6.37588597e-10 7.90834939e-10 0.00000000e+00 0.00000000e+00 1.87634188e-45] energy per atom = -25.47510405918908 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0