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