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: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 ==== 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 16:58:20 -181.117664 6.5439 BFGS: 1 16:58:20 -182.802335 4.0459 BFGS: 2 16:58:20 -184.448533 3.6949 BFGS: 3 16:58:20 -186.040981 3.7178 BFGS: 4 16:58:20 -187.671684 3.9458 BFGS: 5 16:58:20 -189.236414 4.0999 BFGS: 6 16:58:20 -190.619741 4.6099 BFGS: 7 16:58:20 -191.835276 4.8591 BFGS: 8 16:58:20 -192.846948 4.9780 BFGS: 9 16:58:20 -193.767275 5.1801 BFGS: 10 16:58:20 -194.679802 5.4545 BFGS: 11 16:58:20 -195.600006 5.7446 BFGS: 12 16:58:20 -196.528013 5.9555 BFGS: 13 16:58:20 -197.456459 6.0736 BFGS: 14 16:58:20 -198.374721 6.1241 BFGS: 15 16:58:20 -199.277840 6.1183 BFGS: 16 16:58:20 -200.162123 6.0720 BFGS: 17 16:58:20 -201.024299 5.9983 BFGS: 18 16:58:20 -201.853088 5.9001 BFGS: 19 16:58:20 -202.601618 5.7699 BFGS: 20 16:58:20 -203.253641 5.6085 BFGS: 21 16:58:20 -203.827931 5.4304 BFGS: 22 16:58:20 -204.338986 5.2508 BFGS: 23 16:58:21 -204.804889 5.0781 BFGS: 24 16:58:21 -205.240622 4.9149 BFGS: 25 16:58:21 -205.654585 4.7612 BFGS: 26 16:58:21 -206.050627 4.6176 BFGS: 27 16:58:21 -206.430235 4.5070 BFGS: 28 16:58:21 -206.791960 4.4911 BFGS: 29 16:58:21 -207.126222 4.4948 BFGS: 30 16:58:21 -207.439681 4.5005 BFGS: 31 16:58:21 -207.737404 4.4935 BFGS: 32 16:58:21 -208.022858 4.4654 BFGS: 33 16:58:21 -208.298769 4.4150 BFGS: 34 16:58:21 -208.567454 4.3444 BFGS: 35 16:58:21 -208.830909 4.2569 BFGS: 36 16:58:21 -209.090790 4.1562 BFGS: 37 16:58:21 -209.348390 4.0453 BFGS: 38 16:58:21 -209.604664 3.9268 BFGS: 39 16:58:21 -209.860292 3.8026 BFGS: 40 16:58:21 -210.115745 3.6739 BFGS: 41 16:58:21 -210.371359 3.5415 BFGS: 42 16:58:21 -210.627399 3.4055 BFGS: 43 16:58:21 -210.884254 3.2694 BFGS: 44 16:58:21 -211.143052 3.1379 BFGS: 45 16:58:21 -211.405406 3.0552 BFGS: 46 16:58:21 -211.689189 3.1295 BFGS: 47 16:58:21 -212.018822 3.2233 BFGS: 48 16:58:21 -212.389576 3.3021 BFGS: 49 16:58:21 -212.790867 3.3365 BFGS: 50 16:58:21 -213.211328 3.3000 BFGS: 51 16:58:21 -213.643540 3.2021 BFGS: 52 16:58:21 -214.095409 3.0560 BFGS: 53 16:58:21 -214.602051 2.8490 BFGS: 54 16:58:21 -215.110296 2.5436 BFGS: 55 16:58:21 -215.574953 2.1563 BFGS: 56 16:58:21 -215.998142 1.8869 BFGS: 57 16:58:21 -216.371773 1.8927 BFGS: 58 16:58:21 -216.695762 1.8377 BFGS: 59 16:58:21 -216.936758 1.7261 BFGS: 60 16:58:21 -217.101101 1.5644 BFGS: 61 16:58:21 -217.211672 1.3602 BFGS: 62 16:58:21 -217.291224 1.1509 BFGS: 63 16:58:21 -217.359129 1.2997 BFGS: 64 16:58:21 -217.430921 1.1947 BFGS: 65 16:58:21 -217.516154 0.8474 BFGS: 66 16:58:21 -217.568472 0.3611 BFGS: 67 16:58:21 -217.578710 0.2947 BFGS: 68 16:58:21 -217.581010 0.2605 BFGS: 69 16:58:21 -217.583381 0.2097 BFGS: 70 16:58:21 -217.586900 0.1494 BFGS: 71 16:58:21 -217.589167 0.1524 BFGS: 72 16:58:21 -217.590740 0.1411 BFGS: 73 16:58:21 -217.591933 0.1294 BFGS: 74 16:58:21 -217.593300 0.0808 BFGS: 75 16:58:21 -217.594447 0.0850 BFGS: 76 16:58:21 -217.595327 0.1093 BFGS: 77 16:58:21 -217.596249 0.1426 BFGS: 78 16:58:21 -217.597849 0.1684 BFGS: 79 16:58:21 -217.601652 0.2061 BFGS: 80 16:58:21 -217.613049 0.3410 BFGS: 81 16:58:21 -217.576810 0.4733 BFGS: 82 16:58:21 -217.617072 0.3264 BFGS: 83 16:58:21 -217.619726 0.3231 BFGS: 84 16:58:22 -217.620214 0.4961 BFGS: 85 16:58:22 -217.641778 0.2015 BFGS: 86 16:58:22 -217.646779 0.1734 BFGS: 87 16:58:22 -217.650798 0.1176 BFGS: 88 16:58:22 -217.651224 0.1082 BFGS: 89 16:58:22 -217.653398 0.1027 BFGS: 90 16:58:22 -217.654807 0.1316 BFGS: 91 16:58:22 -217.656864 0.1005 BFGS: 92 16:58:22 -217.657624 0.0580 BFGS: 93 16:58:22 -217.657968 0.0444 BFGS: 94 16:58:22 -217.658263 0.0477 BFGS: 95 16:58:22 -217.658487 0.0431 BFGS: 96 16:58:22 -217.658571 0.0171 BFGS: 97 16:58:22 -217.658585 0.0015 BFGS: 98 16:58:22 -217.658586 0.0002 BFGS: 99 16:58:22 -217.658586 0.0000 BFGS: 100 16:58:22 -217.658586 0.0000 BFGS: 101 16:58:22 -217.658586 0.0000 BFGS: 102 16:58:22 -217.658586 0.0000 BFGS: 103 16:58:22 -217.658586 0.0000 Minimization converged after 103 steps. Maximum force component: 7.711932751793861e-09 eV/Angstrom Maximum stress component: 1.105591880574585e-09 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 3.46050843e-35 4.44615493e-01] [7.50000000e-01 3.03088838e-34 5.55384507e-01] [1.04715767e-03 2.65310912e-35 2.31790114e-01] [4.98952842e-01 0.00000000e+00 2.31790114e-01] [9.98952842e-01 0.00000000e+00 7.68209886e-01] [5.01047158e-01 6.05386778e-35 7.68209886e-01] [8.91147673e-01 5.00000000e-01 6.15983740e-01] [6.08852327e-01 5.00000000e-01 6.15983740e-01] [1.08852327e-01 5.00000000e-01 3.84016260e-01] [3.91147673e-01 5.00000000e-01 3.84016260e-01] [2.50000000e-01 5.00000000e-01 8.95375860e-01] [7.50000000e-01 5.00000000e-01 1.04624140e-01]] cellpar = Cell([[5.257398844751593, -1.5749870578920665e-35, 0.0], [1.3572468186599046e-36, 2.521082596791591, 0.0], [0.0, 0.0, 3.3370457443734187]]) forces = [[ 2.07367821e-30 -6.21222858e-66 -3.70443267e-09] [ 8.74832993e-31 -2.62078393e-66 3.70443267e-09] [ 3.17677345e-09 -9.51682993e-45 -2.05570623e-10] [-3.17677345e-09 4.97195875e-31 -2.05570623e-10] [-3.17677345e-09 9.51682993e-45 2.05570623e-10] [ 3.17677345e-09 -4.97195875e-31 2.05570623e-10] [-1.83010101e-09 5.48253136e-45 2.91709150e-09] [ 1.83010101e-09 -5.48253136e-45 2.91709150e-09] [ 1.83010101e-09 -5.48253136e-45 -2.91709150e-09] [-1.83010101e-09 5.48253136e-45 -2.91709150e-09] [ 0.00000000e+00 0.00000000e+00 7.71193275e-09] [ 0.00000000e+00 0.00000000e+00 -7.71193275e-09]] stress = [6.24706874e-10 2.49703718e-10 1.10559188e-09 0.00000000e+00 0.00000000e+00 1.48792980e-32] energy per atom = -18.138215476849584 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0