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 11:17:41 -168.124065 62.463433 BFGS: 1 11:17:41 -175.389960 28.786611 BFGS: 2 11:17:41 -178.454661 23.349747 BFGS: 3 11:17:41 -180.859380 20.351348 BFGS: 4 11:17:41 -183.086409 17.960234 BFGS: 5 11:17:41 -184.908311 16.171206 BFGS: 6 11:17:41 -186.559872 14.804904 BFGS: 7 11:17:41 -188.136137 13.595588 BFGS: 8 11:17:41 -189.699193 12.448764 BFGS: 9 11:17:41 -191.240362 11.392752 BFGS: 10 11:17:42 -192.763390 11.077491 BFGS: 11 11:17:42 -194.275472 11.422760 BFGS: 12 11:17:42 -195.784969 12.077060 BFGS: 13 11:17:42 -197.301337 12.731796 BFGS: 14 11:17:42 -198.835053 13.401703 BFGS: 15 11:17:42 -200.394054 14.065703 BFGS: 16 11:17:42 -201.985631 14.736082 BFGS: 17 11:17:42 -203.614673 15.425288 BFGS: 18 11:17:42 -205.287812 16.114159 BFGS: 19 11:17:42 -207.009393 16.829577 BFGS: 20 11:17:42 -208.778324 17.537925 BFGS: 21 11:17:42 -210.598917 18.269511 BFGS: 22 11:17:42 -212.471690 18.994265 BFGS: 23 11:17:42 -214.399886 19.726835 BFGS: 24 11:17:42 -216.384933 20.476457 BFGS: 25 11:17:42 -218.427830 21.217224 BFGS: 26 11:17:42 -220.531561 21.994480 BFGS: 27 11:17:42 -222.687301 22.728187 BFGS: 28 11:17:42 -224.898825 23.460623 BFGS: 29 11:17:42 -227.163637 24.163725 BFGS: 30 11:17:42 -229.475808 24.837099 BFGS: 31 11:17:42 -231.829006 25.469179 BFGS: 32 11:17:42 -234.216294 26.067652 BFGS: 33 11:17:42 -236.626922 26.579678 BFGS: 34 11:17:42 -239.048657 27.010091 BFGS: 35 11:17:43 -241.465212 27.351421 BFGS: 36 11:17:43 -243.860282 27.580869 BFGS: 37 11:17:43 -246.221621 27.710327 BFGS: 38 11:17:43 -248.514092 27.726536 BFGS: 39 11:17:43 -250.810813 27.668027 BFGS: 40 11:17:43 -253.181868 27.465991 BFGS: 41 11:17:43 -255.459964 27.145917 BFGS: 42 11:17:43 -257.710983 26.656565 BFGS: 43 11:17:43 -259.870552 26.028772 BFGS: 44 11:17:43 -261.952909 25.312347 BFGS: 45 11:17:44 -263.971473 24.462990 BFGS: 46 11:17:44 -265.933493 23.490536 BFGS: 47 11:17:44 -267.847220 22.380362 BFGS: 48 11:17:44 -269.723106 21.119737 BFGS: 49 11:17:44 -271.579957 19.679272 BFGS: 50 11:17:44 -273.446118 18.059314 BFGS: 51 11:17:44 -275.392940 16.190784 BFGS: 52 11:17:44 -277.648612 14.020737 BFGS: 53 11:17:44 -279.642311 12.170042 BFGS: 54 11:17:44 -282.648851 15.488596 BFGS: 55 11:17:44 -285.356192 17.606294 BFGS: 56 11:17:45 -287.390808 11.410750 BFGS: 57 11:17:45 -288.184419 4.135612 BFGS: 58 11:17:45 -288.624921 4.469049 BFGS: 59 11:17:45 -288.934283 2.970798 BFGS: 60 11:17:45 -289.134022 3.599357 BFGS: 61 11:17:45 -289.266311 1.106305 BFGS: 62 11:17:45 -289.287718 1.526608 BFGS: 63 11:17:45 -289.304305 1.627071 BFGS: 64 11:17:46 -289.341973 1.931913 BFGS: 65 11:17:46 -289.401850 2.126070 BFGS: 66 11:17:46 -289.441948 1.154587 BFGS: 67 11:17:46 -289.453511 0.625435 BFGS: 68 11:17:46 -289.465217 0.822523 BFGS: 69 11:17:46 -289.478823 1.704600 BFGS: 70 11:17:46 -289.517232 2.309019 BFGS: 71 11:17:47 -289.554805 2.653143 BFGS: 72 11:17:47 -289.594039 2.962711 BFGS: 73 11:17:47 -289.638291 4.217513 BFGS: 74 11:17:47 -289.681044 5.571602 BFGS: 75 11:17:47 -289.722473 6.985046 BFGS: 76 11:17:47 -289.766267 8.374407 BFGS: 77 11:17:48 -289.810210 9.680491 BFGS: 78 11:17:48 -289.854946 10.857169 BFGS: 79 11:17:48 -289.903598 11.880241 BFGS: 80 11:17:48 -289.954246 12.789687 BFGS: 81 11:17:48 -290.014784 13.547303 BFGS: 82 11:17:48 -290.083139 14.189648 BFGS: 83 11:17:48 -290.162619 14.714493 BFGS: 84 11:17:48 -290.253107 15.131837 BFGS: 85 11:17:48 -290.353443 15.464718 BFGS: 86 11:17:49 -290.477184 15.640780 BFGS: 87 11:17:49 -290.599884 15.789501 BFGS: 88 11:17:49 -290.775602 15.627303 BFGS: 89 11:17:49 -290.931224 15.527498 BFGS: 90 11:17:49 -291.197887 14.841643 BFGS: 91 11:17:49 -291.433737 14.264849 BFGS: 92 11:17:49 -291.864686 12.626720 BFGS: 93 11:17:49 -292.305366 12.435010 BFGS: 94 11:17:49 -293.220128 11.637980 BFGS: 95 11:17:49 -293.981629 10.717648 BFGS: 96 11:17:50 -294.777684 9.798596 BFGS: 97 11:17:50 -295.499443 8.981484 BFGS: 98 11:17:50 -296.494921 8.418458 BFGS: 99 11:17:50 -297.896544 7.979589 BFGS: 100 11:17:51 -299.876836 9.612621 BFGS: 101 11:17:51 -302.644779 12.795477 BFGS: 102 11:17:51 -304.594369 9.206614 BFGS: 103 11:17:51 -304.819450 6.632181 BFGS: 104 11:17:51 -304.893379 10.547935 BFGS: 105 11:17:51 -305.188292 4.874559 BFGS: 106 11:17:51 -305.270971 3.781191 BFGS: 107 11:17:51 -305.327459 2.531811 BFGS: 108 11:17:52 -305.385466 2.592783 BFGS: 109 11:17:52 -305.401802 2.407709 BFGS: 110 11:17:52 -305.466270 2.265159 BFGS: 111 11:17:52 -305.502876 2.158815 BFGS: 112 11:17:52 -305.583218 1.573518 BFGS: 113 11:17:52 -305.648373 1.428118 BFGS: 114 11:17:52 -305.688469 0.821952 BFGS: 115 11:17:52 -305.698926 0.307160 BFGS: 116 11:17:52 -305.699395 0.233607 BFGS: 117 11:17:52 -305.699453 0.211972 BFGS: 118 11:17:52 -305.699478 0.205318 BFGS: 119 11:17:52 -305.699500 0.203872 BFGS: 120 11:17:52 -305.699505 0.210046 BFGS: 121 11:17:52 -305.699512 0.240618 BFGS: 122 11:17:52 -305.699512 0.242181 BFGS: 123 11:17:52 -305.699519 0.248032 BFGS: 124 11:17:52 -305.699529 0.252723 BFGS: 125 11:17:53 -305.699561 0.259969 BFGS: 126 11:17:53 -305.699637 0.273724 BFGS: 127 11:17:53 -305.699821 0.289191 BFGS: 128 11:17:53 -305.700187 0.277461 BFGS: 129 11:17:54 -305.700718 0.201776 BFGS: 130 11:17:54 -305.701122 0.079191 BFGS: 131 11:17:54 -305.701237 0.020373 BFGS: 132 11:17:54 -305.701248 0.003583 BFGS: 133 11:17:54 -305.701249 0.000402 BFGS: 134 11:17:54 -305.701249 0.000018 BFGS: 135 11:17:54 -305.701249 0.000001 BFGS: 136 11:17:55 -305.701249 0.000000 BFGS: 137 11:17:55 -305.701249 0.000000 BFGS: 138 11:17:55 -305.701249 0.000000 BFGS: 139 11:17:55 -305.701249 0.000000 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