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 11:55:36 -25.315305 1.753580 BFGS: 1 11:55:36 -25.494945 1.177961 BFGS: 2 11:55:36 -25.668535 0.501862 BFGS: 3 11:55:37 -25.694406 0.483002 BFGS: 4 11:55:37 -25.761063 0.348047 BFGS: 5 11:55:37 -25.779499 0.257928 BFGS: 6 11:55:37 -25.789648 0.263399 BFGS: 7 11:55:37 -25.798879 0.254321 BFGS: 8 11:55:37 -25.807702 0.223116 BFGS: 9 11:55:37 -25.819341 0.240206 BFGS: 10 11:55:37 -25.832372 0.251037 BFGS: 11 11:55:37 -25.840976 0.250923 BFGS: 12 11:55:37 -25.847141 0.247477 BFGS: 13 11:55:37 -25.854366 0.229705 BFGS: 14 11:55:37 -25.863116 0.237511 BFGS: 15 11:55:38 -25.873879 0.215268 BFGS: 16 11:55:38 -25.881944 0.189418 BFGS: 17 11:55:38 -25.885780 0.204689 BFGS: 18 11:55:38 -25.888179 0.198555 BFGS: 19 11:55:38 -25.892694 0.187838 BFGS: 20 11:55:38 -25.898724 0.250634 BFGS: 21 11:55:38 -25.905020 0.276473 BFGS: 22 11:55:38 -25.911451 0.283116 BFGS: 23 11:55:38 -25.918211 0.274552 BFGS: 24 11:55:38 -25.925171 0.251905 BFGS: 25 11:55:38 -25.932120 0.214249 BFGS: 26 11:55:38 -25.938698 0.181585 BFGS: 27 11:55:39 -25.944331 0.167196 BFGS: 28 11:55:39 -25.948413 0.142993 BFGS: 29 11:55:39 -25.950517 0.119681 BFGS: 30 11:55:39 -25.953851 0.161360 BFGS: 31 11:55:39 -25.961865 0.258611 BFGS: 32 11:55:39 -25.971213 0.274052 BFGS: 33 11:55:39 -25.978857 0.177632 BFGS: 34 11:55:39 -25.981713 0.066593 BFGS: 35 11:55:39 -25.982533 0.052713 BFGS: 36 11:55:39 -25.982720 0.046267 BFGS: 37 11:55:39 -25.982904 0.040101 BFGS: 38 11:55:39 -25.983337 0.043644 BFGS: 39 11:55:39 -25.984019 0.046887 BFGS: 40 11:55:40 -25.984757 0.042818 BFGS: 41 11:55:40 -25.985111 0.031468 BFGS: 42 11:55:40 -25.985189 0.026323 BFGS: 43 11:55:40 -25.985220 0.022204 BFGS: 44 11:55:40 -25.985268 0.018527 BFGS: 45 11:55:40 -25.985401 0.009276 BFGS: 46 11:55:40 -25.985496 0.005198 BFGS: 47 11:55:40 -25.985533 0.002235 BFGS: 48 11:55:40 -25.985536 0.000538 BFGS: 49 11:55:40 -25.985537 0.000063 BFGS: 50 11:55:40 -25.985537 0.000015 BFGS: 51 11:55:41 -25.985537 0.000006 BFGS: 52 11:55:41 -25.985537 0.000001 BFGS: 53 11:55:41 -25.985537 0.000001 BFGS: 54 11:55:41 -25.985537 0.000000 BFGS: 55 11:55:41 -25.985537 0.000000 BFGS: 56 11:55:41 -25.985537 0.000000 BFGS: 57 11:55:41 -25.985537 0.000000 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