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 15:46:26 -181.117664 6.543904 BFGS: 1 15:46:26 -182.802335 4.045899 BFGS: 2 15:46:26 -184.448533 3.694855 BFGS: 3 15:46:26 -186.040981 3.717780 BFGS: 4 15:46:26 -187.671684 3.945759 BFGS: 5 15:46:26 -189.236414 4.099886 BFGS: 6 15:46:26 -190.619741 4.609878 BFGS: 7 15:46:26 -191.835276 4.859130 BFGS: 8 15:46:26 -192.846948 4.978049 BFGS: 9 15:46:26 -193.767275 5.180110 BFGS: 10 15:46:26 -194.679802 5.454518 BFGS: 11 15:46:26 -195.600006 5.744551 BFGS: 12 15:46:26 -196.528013 5.955488 BFGS: 13 15:46:26 -197.456459 6.073558 BFGS: 14 15:46:26 -198.374721 6.124058 BFGS: 15 15:46:26 -199.277840 6.118312 BFGS: 16 15:46:26 -200.162123 6.071974 BFGS: 17 15:46:26 -201.024299 5.998322 BFGS: 18 15:46:26 -201.853088 5.900068 BFGS: 19 15:46:26 -202.601618 5.769944 BFGS: 20 15:46:26 -203.253641 5.608496 BFGS: 21 15:46:26 -203.827931 5.430445 BFGS: 22 15:46:26 -204.338986 5.250767 BFGS: 23 15:46:26 -204.804889 5.078122 BFGS: 24 15:46:26 -205.240622 4.914868 BFGS: 25 15:46:26 -205.654585 4.761240 BFGS: 26 15:46:27 -206.050627 4.617612 BFGS: 27 15:46:27 -206.430235 4.506958 BFGS: 28 15:46:27 -206.791960 4.491112 BFGS: 29 15:46:27 -207.126222 4.494759 BFGS: 30 15:46:27 -207.439681 4.500501 BFGS: 31 15:46:27 -207.737404 4.493549 BFGS: 32 15:46:27 -208.022858 4.465354 BFGS: 33 15:46:27 -208.298769 4.415003 BFGS: 34 15:46:27 -208.567454 4.344420 BFGS: 35 15:46:27 -208.830909 4.256923 BFGS: 36 15:46:27 -209.090790 4.156156 BFGS: 37 15:46:27 -209.348390 4.045275 BFGS: 38 15:46:27 -209.604664 3.926785 BFGS: 39 15:46:27 -209.860292 3.802556 BFGS: 40 15:46:27 -210.115745 3.673859 BFGS: 41 15:46:27 -210.371359 3.541466 BFGS: 42 15:46:27 -210.627399 3.405544 BFGS: 43 15:46:27 -210.884254 3.269408 BFGS: 44 15:46:27 -211.143052 3.137862 BFGS: 45 15:46:27 -211.405406 3.055247 BFGS: 46 15:46:27 -211.689189 3.129457 BFGS: 47 15:46:27 -212.018822 3.223310 BFGS: 48 15:46:27 -212.389576 3.302122 BFGS: 49 15:46:27 -212.790867 3.336548 BFGS: 50 15:46:27 -213.211328 3.299980 BFGS: 51 15:46:27 -213.643540 3.202061 BFGS: 52 15:46:27 -214.095409 3.056009 BFGS: 53 15:46:27 -214.602051 2.849001 BFGS: 54 15:46:27 -215.110296 2.543610 BFGS: 55 15:46:27 -215.574953 2.156281 BFGS: 56 15:46:27 -215.998142 1.886851 BFGS: 57 15:46:27 -216.371773 1.892710 BFGS: 58 15:46:27 -216.695762 1.837653 BFGS: 59 15:46:27 -216.936758 1.726147 BFGS: 60 15:46:27 -217.101101 1.564366 BFGS: 61 15:46:27 -217.211672 1.360192 BFGS: 62 15:46:27 -217.291224 1.150926 BFGS: 63 15:46:27 -217.359129 1.299688 BFGS: 64 15:46:27 -217.430921 1.194664 BFGS: 65 15:46:27 -217.516154 0.847359 BFGS: 66 15:46:27 -217.568472 0.361080 BFGS: 67 15:46:27 -217.578710 0.294739 BFGS: 68 15:46:27 -217.581010 0.260530 BFGS: 69 15:46:27 -217.583381 0.209724 BFGS: 70 15:46:27 -217.586900 0.149360 BFGS: 71 15:46:27 -217.589167 0.152371 BFGS: 72 15:46:27 -217.590740 0.141091 BFGS: 73 15:46:27 -217.591933 0.129369 BFGS: 74 15:46:27 -217.593300 0.080807 BFGS: 75 15:46:27 -217.594447 0.084985 BFGS: 76 15:46:27 -217.595327 0.109253 BFGS: 77 15:46:27 -217.596249 0.142646 BFGS: 78 15:46:27 -217.597849 0.168436 BFGS: 79 15:46:27 -217.601652 0.206061 BFGS: 80 15:46:27 -217.613049 0.340985 BFGS: 81 15:46:27 -217.576810 0.473292 BFGS: 82 15:46:27 -217.617072 0.326351 BFGS: 83 15:46:27 -217.619726 0.323105 BFGS: 84 15:46:27 -217.620214 0.496081 BFGS: 85 15:46:27 -217.641778 0.201510 BFGS: 86 15:46:27 -217.646779 0.173419 BFGS: 87 15:46:27 -217.650798 0.117597 BFGS: 88 15:46:28 -217.651224 0.108171 BFGS: 89 15:46:28 -217.653398 0.102706 BFGS: 90 15:46:28 -217.654807 0.131583 BFGS: 91 15:46:28 -217.656864 0.100452 BFGS: 92 15:46:28 -217.657624 0.057961 BFGS: 93 15:46:28 -217.657968 0.044430 BFGS: 94 15:46:28 -217.658263 0.047749 BFGS: 95 15:46:28 -217.658487 0.043091 BFGS: 96 15:46:28 -217.658571 0.017122 BFGS: 97 15:46:28 -217.658585 0.001529 BFGS: 98 15:46:28 -217.658586 0.000162 BFGS: 99 15:46:28 -217.658586 0.000035 BFGS: 100 15:46:28 -217.658586 0.000005 BFGS: 101 15:46:28 -217.658586 0.000001 BFGS: 102 15:46:28 -217.658586 0.000000 BFGS: 103 15:46:28 -217.658586 0.000000 Minimization converged after 103 steps. Maximum force component: 7.711993875046588e-09 eV/Angstrom Maximum stress component: 1.105591117505861e-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 0.00000000e+00 4.44615493e-01] [7.50000000e-01 3.69293305e-34 5.55384507e-01] [1.04715767e-03 1.55635452e-35 2.31790114e-01] [4.98952842e-01 0.00000000e+00 2.31790114e-01] [9.98952842e-01 2.92624905e-35 7.68209886e-01] [5.01047158e-01 0.00000000e+00 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([[5.257398844751595, -1.06053573226599e-36, 0.0], [1.257756494867113e-35, 2.521082596791591, 0.0], [0.0, 0.0, 3.337045744373418]]) forces = [[-3.10060915e-67 -6.21494844e-32 -3.70443179e-09] [ 3.10060915e-67 6.21494844e-32 3.70443179e-09] [ 3.17678282e-09 -6.40828629e-46 -2.05573968e-10] [-3.17678282e-09 3.10747422e-32 -2.05573968e-10] [-3.17678282e-09 6.40828629e-46 2.05573968e-10] [ 3.17678282e-09 -1.55373711e-32 2.05573968e-10] [-1.83007499e-09 -5.63229702e-32 2.91712040e-09] [ 1.83007499e-09 -3.69167335e-46 2.91712040e-09] [ 1.83007499e-09 5.63229702e-32 -2.91712040e-09] [-1.83007499e-09 3.69167335e-46 -2.91712040e-09] [-4.14735641e-30 8.36615178e-67 7.71199388e-09] [ 0.00000000e+00 0.00000000e+00 -7.71199388e-09]] stress = [ 6.24707517e-10 2.49704129e-10 1.10559112e-09 0.00000000e+00 0.00000000e+00 -9.29956126e-34] energy per atom = -18.13821547684957 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0