element(s): ['H', 'W'] AFLOW prototype label: A2B_oP12_62_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1077', '0.61113613', '1.0435813', '0.39065686', '0.07007281', '0.52639965', '0.67045449', '0.77439484', '0.086987685'] model name: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'W'] representative atom coordinates = [[0.39065686 0.25 0.07007281] [0.52639965 0.25 0.67045449] [0.77439484 0.25 0.08698768]] spacegroup = 62 cell = [[5.1077, 0, 0], [0, 3.1215, 0], [0, 0, 5.3303]] ========================================= Step Time Energy fmax BFGS: 0 15:48:42 -25.315305 1.7536 BFGS: 1 15:48:42 -25.494945 1.1780 BFGS: 2 15:48:42 -25.668535 0.5019 BFGS: 3 15:48:42 -25.694406 0.4830 BFGS: 4 15:48:42 -25.761063 0.3480 BFGS: 5 15:48:42 -25.779499 0.2579 BFGS: 6 15:48:42 -25.789648 0.2634 BFGS: 7 15:48:42 -25.798879 0.2543 BFGS: 8 15:48:42 -25.807702 0.2231 BFGS: 9 15:48:42 -25.819341 0.2402 BFGS: 10 15:48:42 -25.832372 0.2510 BFGS: 11 15:48:42 -25.840976 0.2509 BFGS: 12 15:48:42 -25.847141 0.2475 BFGS: 13 15:48:42 -25.854366 0.2297 BFGS: 14 15:48:42 -25.863116 0.2375 BFGS: 15 15:48:42 -25.873879 0.2153 BFGS: 16 15:48:42 -25.881944 0.1894 BFGS: 17 15:48:42 -25.885780 0.2047 BFGS: 18 15:48:42 -25.888179 0.1986 BFGS: 19 15:48:42 -25.892694 0.1878 BFGS: 20 15:48:42 -25.898724 0.2506 BFGS: 21 15:48:42 -25.905020 0.2765 BFGS: 22 15:48:42 -25.911451 0.2831 BFGS: 23 15:48:42 -25.918211 0.2746 BFGS: 24 15:48:42 -25.925171 0.2519 BFGS: 25 15:48:42 -25.932120 0.2142 BFGS: 26 15:48:42 -25.938698 0.1816 BFGS: 27 15:48:42 -25.944331 0.1672 BFGS: 28 15:48:42 -25.948413 0.1430 BFGS: 29 15:48:42 -25.950517 0.1197 BFGS: 30 15:48:42 -25.953851 0.1614 BFGS: 31 15:48:42 -25.961865 0.2586 BFGS: 32 15:48:42 -25.971213 0.2741 BFGS: 33 15:48:42 -25.978857 0.1776 BFGS: 34 15:48:42 -25.981713 0.0666 BFGS: 35 15:48:42 -25.982533 0.0527 BFGS: 36 15:48:42 -25.982720 0.0463 BFGS: 37 15:48:42 -25.982904 0.0401 BFGS: 38 15:48:42 -25.983337 0.0436 BFGS: 39 15:48:42 -25.984019 0.0469 BFGS: 40 15:48:42 -25.984757 0.0428 BFGS: 41 15:48:42 -25.985111 0.0315 BFGS: 42 15:48:42 -25.985189 0.0263 BFGS: 43 15:48:42 -25.985220 0.0222 BFGS: 44 15:48:42 -25.985268 0.0185 BFGS: 45 15:48:42 -25.985401 0.0093 BFGS: 46 15:48:42 -25.985496 0.0052 BFGS: 47 15:48:43 -25.985533 0.0022 BFGS: 48 15:48:43 -25.985536 0.0005 BFGS: 49 15:48:43 -25.985537 0.0001 BFGS: 50 15:48:43 -25.985537 0.0000 BFGS: 51 15:48:43 -25.985537 0.0000 BFGS: 52 15:48:43 -25.985537 0.0000 BFGS: 53 15:48:43 -25.985537 0.0000 BFGS: 54 15:48:43 -25.985537 0.0000 BFGS: 55 15:48:43 -25.985537 0.0000 BFGS: 56 15:48:43 -25.985537 0.0000 BFGS: 57 15:48:43 -25.985537 0.0000 Minimization converged after 57 steps. Maximum force component: 9.489546338558709e-09 eV/Angstrom Maximum stress component: 5.606782961064039e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'W', 'W', 'W', 'W'] basis = [[0.34743068 0.25 0.07919008] [0.15256932 0.75 0.57919008] [0.65256932 0.75 0.92080992] [0.84743068 0.25 0.42080992] [0.49519308 0.25 0.70998029] [0.00480692 0.75 0.20998029] [0.50480692 0.75 0.29001971] [0.99519308 0.25 0.79001971] [0.76163655 0.25 0.08571993] [0.73836345 0.75 0.58571993] [0.23836345 0.75 0.91428007] [0.26163655 0.25 0.41428007]] cellpar = Cell([[4.663819394871612, 8.046729748282595e-36, 0.0], [-1.6642155835176503e-36, 3.153234271631693, 0.0], [0.0, 0.0, 5.4914714829342275]]) forces = [[ 5.37500305e-09 9.32798716e-31 -4.40045657e-09] [-5.37500305e-09 -6.21865810e-31 -4.40045657e-09] [-5.37500305e-09 -1.55466453e-30 4.40045657e-09] [ 5.37500305e-09 6.21865810e-31 4.40045657e-09] [ 2.30055273e-09 7.77332263e-32 2.37726227e-09] [-2.30055273e-09 1.55466453e-31 2.37726227e-09] [-2.30055273e-09 -7.77332263e-32 -2.37726227e-09] [ 2.30055273e-09 -1.55466453e-31 -2.37726227e-09] [-9.48954634e-09 6.21865810e-31 -1.23177334e-10] [ 9.48954634e-09 6.21865810e-31 -1.23177334e-10] [ 9.48954634e-09 -6.21865810e-31 1.23177334e-10] [-9.48954634e-09 -6.21865810e-31 1.23177334e-10]] stress = [ 3.46616938e-10 1.45175872e-10 -5.60678296e-10 0.00000000e+00 0.00000000e+00 -1.34104231e-32] energy per atom = -2.165461379880715 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0