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 15:46:17 -168.124065 62.463433 BFGS: 1 15:46:17 -175.389960 28.786611 BFGS: 2 15:46:18 -178.454661 23.349747 BFGS: 3 15:46:18 -180.859380 20.351348 BFGS: 4 15:46:18 -183.086409 17.960234 BFGS: 5 15:46:18 -184.908311 16.171206 BFGS: 6 15:46:18 -186.559872 14.804904 BFGS: 7 15:46:18 -188.136137 13.595588 BFGS: 8 15:46:18 -189.699193 12.448764 BFGS: 9 15:46:19 -191.240362 11.392752 BFGS: 10 15:46:19 -192.763390 11.077491 BFGS: 11 15:46:19 -194.275472 11.422760 BFGS: 12 15:46:19 -195.784969 12.077060 BFGS: 13 15:46:19 -197.301337 12.731796 BFGS: 14 15:46:19 -198.835053 13.401703 BFGS: 15 15:46:19 -200.394054 14.065703 BFGS: 16 15:46:19 -201.985631 14.736082 BFGS: 17 15:46:19 -203.614673 15.425288 BFGS: 18 15:46:19 -205.287812 16.114159 BFGS: 19 15:46:19 -207.009393 16.829577 BFGS: 20 15:46:20 -208.778324 17.537925 BFGS: 21 15:46:20 -210.598917 18.269511 BFGS: 22 15:46:20 -212.471690 18.994265 BFGS: 23 15:46:20 -214.399886 19.726835 BFGS: 24 15:46:20 -216.384933 20.476457 BFGS: 25 15:46:20 -218.427830 21.217224 BFGS: 26 15:46:20 -220.531561 21.994480 BFGS: 27 15:46:20 -222.687301 22.728187 BFGS: 28 15:46:20 -224.898825 23.460623 BFGS: 29 15:46:21 -227.163637 24.163725 BFGS: 30 15:46:21 -229.475808 24.837099 BFGS: 31 15:46:21 -231.829006 25.469179 BFGS: 32 15:46:21 -234.216294 26.067652 BFGS: 33 15:46:21 -236.626922 26.579678 BFGS: 34 15:46:21 -239.048657 27.010091 BFGS: 35 15:46:21 -241.465212 27.351421 BFGS: 36 15:46:22 -243.860282 27.580869 BFGS: 37 15:46:22 -246.221621 27.710327 BFGS: 38 15:46:22 -248.514092 27.726536 BFGS: 39 15:46:22 -250.810813 27.668027 BFGS: 40 15:46:22 -253.181868 27.465991 BFGS: 41 15:46:22 -255.459964 27.145917 BFGS: 42 15:46:22 -257.710983 26.656565 BFGS: 43 15:46:22 -259.870552 26.028772 BFGS: 44 15:46:22 -261.952909 25.312347 BFGS: 45 15:46:22 -263.971473 24.462990 BFGS: 46 15:46:23 -265.933493 23.490536 BFGS: 47 15:46:23 -267.847220 22.380362 BFGS: 48 15:46:23 -269.723106 21.119737 BFGS: 49 15:46:23 -271.579957 19.679272 BFGS: 50 15:46:23 -273.446118 18.059314 BFGS: 51 15:46:23 -275.392940 16.190784 BFGS: 52 15:46:23 -277.648612 14.020737 BFGS: 53 15:46:24 -279.642311 12.170042 BFGS: 54 15:46:24 -282.648851 15.488596 BFGS: 55 15:46:24 -285.356192 17.606294 BFGS: 56 15:46:24 -287.390808 11.410750 BFGS: 57 15:46:25 -288.184419 4.135612 BFGS: 58 15:46:25 -288.624921 4.469049 BFGS: 59 15:46:25 -288.934283 2.970798 BFGS: 60 15:46:25 -289.134022 3.599357 BFGS: 61 15:46:25 -289.266311 1.106305 BFGS: 62 15:46:25 -289.287718 1.526608 BFGS: 63 15:46:26 -289.304305 1.627071 BFGS: 64 15:46:26 -289.341973 1.931913 BFGS: 65 15:46:26 -289.401850 2.126070 BFGS: 66 15:46:26 -289.441948 1.154587 BFGS: 67 15:46:26 -289.453511 0.625435 BFGS: 68 15:46:26 -289.465217 0.822523 BFGS: 69 15:46:26 -289.478823 1.704600 BFGS: 70 15:46:27 -289.517232 2.309019 BFGS: 71 15:46:27 -289.554805 2.653143 BFGS: 72 15:46:27 -289.594039 2.962711 BFGS: 73 15:46:27 -289.638291 4.217513 BFGS: 74 15:46:27 -289.681044 5.571602 BFGS: 75 15:46:28 -289.722473 6.985046 BFGS: 76 15:46:28 -289.766267 8.374407 BFGS: 77 15:46:28 -289.810210 9.680491 BFGS: 78 15:46:28 -289.854946 10.857169 BFGS: 79 15:46:28 -289.903598 11.880241 BFGS: 80 15:46:29 -289.954246 12.789687 BFGS: 81 15:46:29 -290.014784 13.547303 BFGS: 82 15:46:29 -290.083139 14.189648 BFGS: 83 15:46:29 -290.162619 14.714493 BFGS: 84 15:46:30 -290.253107 15.131837 BFGS: 85 15:46:30 -290.353443 15.464718 BFGS: 86 15:46:30 -290.477184 15.640780 BFGS: 87 15:46:30 -290.599884 15.789501 BFGS: 88 15:46:30 -290.775602 15.627303 BFGS: 89 15:46:31 -290.931224 15.527498 BFGS: 90 15:46:31 -291.197887 14.841643 BFGS: 91 15:46:31 -291.433737 14.264849 BFGS: 92 15:46:32 -291.864686 12.626720 BFGS: 93 15:46:32 -292.305366 12.435012 BFGS: 94 15:46:32 -293.220128 11.637983 BFGS: 95 15:46:32 -293.981628 10.717651 BFGS: 96 15:46:33 -294.777683 9.798598 BFGS: 97 15:46:33 -295.499443 8.981486 BFGS: 98 15:46:33 -296.494920 8.418460 BFGS: 99 15:46:33 -297.896543 7.979592 BFGS: 100 15:46:33 -299.876835 9.612618 BFGS: 101 15:46:34 -302.644777 12.795476 BFGS: 102 15:46:34 -304.594369 9.206580 BFGS: 103 15:46:34 -304.819450 6.632182 BFGS: 104 15:46:34 -304.893380 10.547902 BFGS: 105 15:46:34 -305.188292 4.874585 BFGS: 106 15:46:35 -305.270971 3.781192 BFGS: 107 15:46:35 -305.327458 2.531820 BFGS: 108 15:46:35 -305.385466 2.592782 BFGS: 109 15:46:35 -305.401802 2.407708 BFGS: 110 15:46:35 -305.466271 2.265165 BFGS: 111 15:46:36 -305.502877 2.158819 BFGS: 112 15:46:36 -305.583220 1.573497 BFGS: 113 15:46:36 -305.648374 1.428121 BFGS: 114 15:46:36 -305.688470 0.821941 BFGS: 115 15:46:36 -305.698926 0.307142 BFGS: 116 15:46:37 -305.699395 0.233590 BFGS: 117 15:46:37 -305.699453 0.211955 BFGS: 118 15:46:37 -305.699478 0.205301 BFGS: 119 15:46:37 -305.699500 0.203854 BFGS: 120 15:46:38 -305.699505 0.210031 BFGS: 121 15:46:38 -305.699512 0.240595 BFGS: 122 15:46:38 -305.699513 0.242156 BFGS: 123 15:46:38 -305.699519 0.247999 BFGS: 124 15:46:39 -305.699529 0.252683 BFGS: 125 15:46:39 -305.699562 0.259917 BFGS: 126 15:46:39 -305.699637 0.273684 BFGS: 127 15:46:40 -305.699821 0.289162 BFGS: 128 15:46:40 -305.700187 0.277482 BFGS: 129 15:46:40 -305.700718 0.201882 BFGS: 130 15:46:41 -305.701122 0.079307 BFGS: 131 15:46:41 -305.701237 0.020402 BFGS: 132 15:46:41 -305.701248 0.003589 BFGS: 133 15:46:41 -305.701249 0.000403 BFGS: 134 15:46:41 -305.701249 0.000018 BFGS: 135 15:46:42 -305.701249 0.000001 BFGS: 136 15:46:42 -305.701249 0.000000 BFGS: 137 15:46:42 -305.701249 0.000000 BFGS: 138 15:46:42 -305.701249 0.000000 BFGS: 139 15:46:43 -305.701249 0.000000 Minimization converged after 139 steps. Maximum force component: 8.798431919935115e-09 eV/Angstrom Maximum stress component: 7.884090791598914e-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 1.48025302e-32 9.16990924e-02] [7.50000000e-01 0.00000000e+00 9.08300908e-01] [1.11668846e-02 0.00000000e+00 3.97341717e-01] [4.88833115e-01 1.56841073e-33 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([[5.731197660659265, -1.2344249706923322e-35, 0.0], [1.259935171632248e-35, 2.876293926011036, 0.0], [0.0, 0.0, 2.9403543588912116]]) forces = [[ 0.00000000e+00 0.00000000e+00 8.41108278e-10] [ 1.55299000e-67 3.54530598e-32 -8.41108278e-10] [-1.26292822e-10 -2.21581624e-32 2.49301885e-10] [ 1.26292822e-10 -2.65897949e-32 2.49301885e-10] [ 1.26292822e-10 -1.77265299e-32 -2.49301885e-10] [-1.26292822e-10 2.72018211e-46 -2.49301885e-10] [-4.30978086e-09 -4.43163248e-33 1.00502911e-09] [ 4.30978086e-09 -9.28270394e-45 1.00502911e-09] [ 4.30978086e-09 -1.80035070e-33 -1.00502911e-09] [-4.30978086e-09 2.76977030e-33 -1.00502911e-09] [ 1.55299000e-67 3.54530598e-32 8.79843192e-09] [-7.76495000e-68 -1.77265299e-32 -8.79843192e-09]] stress = [ 1.64069856e-10 -6.35395219e-10 7.88409079e-10 0.00000000e+00 0.00000000e+00 -2.39271949e-32] energy per atom = -25.475104059189135 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0