element(s):
['Fe', 'W']
AFLOW prototype label:
A7B6_hR13_166_ah_3c
Parameter names:
['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.9312343', '5.4550203', '0.16734244', '0.35052263', '0.4535137', '0.092019447', '0.58871325']
model name:
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'W', 'W', 'W']
representative atom coordinates = [[0. 0. 0. ]
[0.50110207 0.49889793 0.59091738]
[0. 0. 0.16734244]
[0. 0. 0.35052263]
[0. 0. 0.4535137 ]]
spacegroup = 166
cell = [[4.9312, 0, 0], [-2.4656, 4.2705444711418, 0], [0, 0, 26.9]]
=========================================
Step Time Energy fmax
BFGS: 0 17:04:28 -263.880126 3.3591
BFGS: 1 17:04:28 -264.667461 1.7900
BFGS: 2 17:04:28 -265.087247 1.7213
BFGS: 3 17:04:28 -265.373950 1.6389
BFGS: 4 17:04:28 -265.627868 1.6377
BFGS: 5 17:04:28 -265.867016 1.6334
BFGS: 6 17:04:28 -266.095992 1.6261
BFGS: 7 17:04:28 -266.316677 1.6148
BFGS: 8 17:04:28 -266.527180 1.5987
BFGS: 9 17:04:28 -266.726219 1.5753
BFGS: 10 17:04:28 -266.914195 1.5400
BFGS: 11 17:04:28 -267.091799 1.4944
BFGS: 12 17:04:28 -267.259516 1.4405
BFGS: 13 17:04:28 -267.417995 1.3868
BFGS: 14 17:04:28 -267.566063 1.3298
BFGS: 15 17:04:28 -267.704602 1.2707
BFGS: 16 17:04:28 -267.834497 1.2098
BFGS: 17 17:04:28 -267.956071 1.1433
BFGS: 18 17:04:28 -268.069460 1.0704
BFGS: 19 17:04:28 -268.174828 0.9916
BFGS: 20 17:04:28 -268.272540 0.9082
BFGS: 21 17:04:28 -268.363205 0.8215
BFGS: 22 17:04:28 -268.447563 0.7333
BFGS: 23 17:04:29 -268.526309 0.6449
BFGS: 24 17:04:29 -268.599953 0.5576
BFGS: 25 17:04:29 -268.668708 0.5390
BFGS: 26 17:04:29 -268.732442 0.5238
BFGS: 27 17:04:29 -268.790645 0.4889
BFGS: 28 17:04:29 -268.842410 0.4328
BFGS: 29 17:04:29 -268.886363 0.3532
BFGS: 30 17:04:29 -268.920422 0.2427
BFGS: 31 17:04:29 -268.940777 0.1521
BFGS: 32 17:04:29 -268.944833 0.1124
BFGS: 33 17:04:29 -268.948136 0.0854
BFGS: 34 17:04:29 -268.949865 0.0906
BFGS: 35 17:04:29 -268.950444 0.1059
BFGS: 36 17:04:29 -268.951123 0.1147
BFGS: 37 17:04:29 -268.952337 0.1164
BFGS: 38 17:04:29 -268.954226 0.1026
BFGS: 39 17:04:29 -268.956703 0.0845
BFGS: 40 17:04:29 -268.959375 0.0735
BFGS: 41 17:04:29 -268.961572 0.0614
BFGS: 42 17:04:29 -268.962822 0.0359
BFGS: 43 17:04:29 -268.963316 0.0232
BFGS: 44 17:04:29 -268.963438 0.0102
BFGS: 45 17:04:30 -268.963467 0.0059
BFGS: 46 17:04:30 -268.963481 0.0037
BFGS: 47 17:04:30 -268.963487 0.0023
BFGS: 48 17:04:30 -268.963489 0.0010
BFGS: 49 17:04:30 -268.963489 0.0002
BFGS: 50 17:04:30 -268.963489 0.0001
BFGS: 51 17:04:30 -268.963489 0.0001
BFGS: 52 17:04:30 -268.963489 0.0000
BFGS: 53 17:04:30 -268.963489 0.0000
BFGS: 54 17:04:30 -268.963489 0.0000
BFGS: 55 17:04:30 -268.963489 0.0000
BFGS: 56 17:04:30 -268.963489 0.0000
BFGS: 57 17:04:30 -268.963489 0.0000
Minimization converged after 57 steps.
Maximum force component: 5.260380110496899e-10 eV/Angstrom
Maximum stress component: 1.395354079302482e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W']
basis = [[8.81647930e-33 1.19835641e-33 0.00000000e+00]
[6.66666667e-01 3.33333333e-01 3.33333333e-01]
[3.33333333e-01 6.66666667e-01 6.66666667e-01]
[5.01689280e-01 4.98310720e-01 5.90203371e-01]
[5.01689280e-01 3.37856070e-03 5.90203371e-01]
[9.96621439e-01 4.98310720e-01 5.90203371e-01]
[4.98310720e-01 5.01689280e-01 4.09796629e-01]
[3.37856070e-03 5.01689280e-01 4.09796629e-01]
[4.98310720e-01 9.96621439e-01 4.09796629e-01]
[1.68355947e-01 8.31644053e-01 9.23536705e-01]
[1.68355947e-01 3.36711894e-01 9.23536705e-01]
[6.63288106e-01 8.31644053e-01 9.23536705e-01]
[1.64977386e-01 8.35022614e-01 7.43129962e-01]
[6.70045227e-01 8.35022614e-01 7.43129962e-01]
[1.64977386e-01 3.29954773e-01 7.43129962e-01]
[8.35022614e-01 1.64977386e-01 2.56870038e-01]
[8.35022614e-01 6.70045227e-01 2.56870038e-01]
[3.29954773e-01 1.64977386e-01 2.56870038e-01]
[8.31644053e-01 1.68355947e-01 7.64632954e-02]
[3.36711894e-01 1.68355947e-01 7.64632954e-02]
[8.31644053e-01 6.63288106e-01 7.64632954e-02]
[0.00000000e+00 1.06942439e-33 1.66249148e-01]
[0.00000000e+00 1.26471058e-32 8.33750852e-01]
[6.66666667e-01 3.33333333e-01 4.99582481e-01]
[6.66666667e-01 3.33333333e-01 1.67084186e-01]
[3.33333333e-01 6.66666667e-01 8.32915814e-01]
[3.33333333e-01 6.66666667e-01 5.00417519e-01]
[3.49421263e-18 0.00000000e+00 3.45887045e-01]
[0.00000000e+00 1.03988897e-16 6.54112955e-01]
[6.66666667e-01 3.33333333e-01 6.79220378e-01]
[6.66666667e-01 3.33333333e-01 9.87446289e-01]
[3.33333333e-01 6.66666667e-01 1.25537114e-02]
[3.33333333e-01 6.66666667e-01 3.20779622e-01]
[3.49421263e-18 0.00000000e+00 4.50266765e-01]
[0.00000000e+00 1.03988897e-16 5.49733235e-01]
[6.66666667e-01 3.33333333e-01 7.83600098e-01]
[6.66666667e-01 3.33333333e-01 8.83066568e-01]
[3.33333333e-01 6.66666667e-01 1.16933432e-01]
[3.33333333e-01 6.66666667e-01 2.16399902e-01]]
cellpar = Cell([[4.782859304195209, 2.073075618570161e-17, 6.639079003772571e-19], [-2.3914296520976044, 4.142077660159812, 1.3278158007544896e-18], [3.597047186922853e-18, 1.038378080828584e-17, 25.782021363383304]])
forces = [[ 9.82554875e-33 3.40366993e-32 -8.82744302e-32]
[-1.31007317e-32 -1.13455664e-32 1.12991271e-30]
[ 9.82554875e-33 3.40366993e-32 1.50027106e-50]
[ 1.29826828e-10 -7.49555543e-11 -5.26038011e-10]
[-2.62811895e-26 1.49911109e-10 -5.26038011e-10]
[-1.29826828e-10 -7.49555543e-11 -5.26038011e-10]
[-1.29826828e-10 7.49555543e-11 5.26038011e-10]
[ 1.29826828e-10 7.49555543e-11 5.26038011e-10]
[ 4.31795394e-28 -1.49911109e-10 5.26038011e-10]
[ 1.29826828e-10 -7.49555543e-11 -5.26038011e-10]
[-1.33564925e-26 1.49911109e-10 -5.26038011e-10]
[-1.29826828e-10 -7.49555543e-11 -5.26038011e-10]
[-1.29826828e-10 7.49555543e-11 5.26038011e-10]
[ 1.29826828e-10 7.49555543e-11 5.26038011e-10]
[-2.09775944e-27 -1.49911109e-10 5.26038011e-10]
[ 1.29826828e-10 -7.49555543e-11 -5.26038011e-10]
[-4.42649963e-26 1.49911109e-10 -5.26038011e-10]
[-1.29826828e-10 -7.49555543e-11 -5.26038011e-10]
[-1.29826828e-10 7.49555543e-11 5.26038011e-10]
[ 1.29826828e-10 7.49555543e-11 5.26038011e-10]
[ 4.42649963e-26 -1.49911109e-10 5.26038011e-10]
[ 3.16757327e-29 9.22114626e-29 2.28727652e-10]
[-3.17166725e-29 -9.21433892e-29 -2.28727652e-10]
[ 3.18460422e-29 9.22341537e-29 2.28727652e-10]
[-3.18067400e-29 -9.21206981e-29 -2.28727652e-10]
[ 3.18722437e-29 9.20753158e-29 2.28727652e-10]
[-3.17805386e-29 -9.21660803e-29 -2.28727652e-10]
[ 1.25048640e-29 3.61135604e-29 8.97231583e-11]
[-1.24917633e-29 -3.61816338e-29 -8.97231583e-11]
[ 1.24066085e-29 3.61249060e-29 8.97231583e-11]
[-1.25048640e-29 -3.61589427e-29 -8.97231583e-11]
[ 1.24393603e-29 3.61362515e-29 8.97231583e-11]
[-1.24721122e-29 -3.62156705e-29 -8.97231583e-11]
[ 3.12073693e-29 9.00879152e-29 2.23680430e-10]
[-3.13645780e-29 -8.94525635e-29 -2.23680430e-10]
[ 3.11549663e-29 9.01786797e-29 2.23680430e-10]
[-3.16396934e-29 -8.93844901e-29 -2.23680430e-10]
[ 3.04737283e-29 9.00879152e-29 2.23680430e-10]
[-3.17313985e-29 -8.93617989e-29 -2.23680430e-10]]
stress = [-1.85912157e-11 -1.85912157e-11 -1.39535408e-10 5.89201416e-26
2.04105335e-26 -1.03831296e-26]
energy per atom = -6.896499721296696
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0