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_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_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 16:54:03 -257.236802 1.695266
BFGS: 1 16:54:03 -257.395642 1.666961
BFGS: 2 16:54:04 -257.654292 1.599237
BFGS: 3 16:54:04 -257.867438 1.526422
BFGS: 4 16:54:05 -258.052468 1.450509
BFGS: 5 16:54:05 -258.217646 1.372498
BFGS: 6 16:54:06 -258.367661 1.292963
BFGS: 7 16:54:06 -258.505428 1.212263
BFGS: 8 16:54:06 -258.632848 1.130640
BFGS: 9 16:54:07 -258.751186 1.048271
BFGS: 10 16:54:07 -258.861276 0.965289
BFGS: 11 16:54:08 -258.963650 0.881805
BFGS: 12 16:54:09 -259.058614 0.797910
BFGS: 13 16:54:10 -259.146300 0.713686
BFGS: 14 16:54:11 -259.226702 0.629207
BFGS: 15 16:54:11 -259.299696 0.544545
BFGS: 16 16:54:12 -259.365055 0.459769
BFGS: 17 16:54:12 -259.422455 0.374955
BFGS: 18 16:54:13 -259.471470 0.290187
BFGS: 19 16:54:13 -259.511558 0.205571
BFGS: 20 16:54:14 -259.542017 0.145088
BFGS: 21 16:54:14 -259.561860 0.125068
BFGS: 22 16:54:14 -259.569150 0.163583
BFGS: 23 16:54:15 -259.572005 0.160835
BFGS: 24 16:54:15 -259.575470 0.131155
BFGS: 25 16:54:16 -259.576194 0.112071
BFGS: 26 16:54:16 -259.576688 0.097910
BFGS: 27 16:54:17 -259.577529 0.079972
BFGS: 28 16:54:17 -259.579298 0.067421
BFGS: 29 16:54:18 -259.582033 0.069397
BFGS: 30 16:54:19 -259.584918 0.073591
BFGS: 31 16:54:19 -259.586760 0.065691
BFGS: 32 16:54:19 -259.587721 0.046611
BFGS: 33 16:54:20 -259.588305 0.023173
BFGS: 34 16:54:20 -259.588618 0.014553
BFGS: 35 16:54:21 -259.588704 0.009049
BFGS: 36 16:54:21 -259.588715 0.003378
BFGS: 37 16:54:22 -259.588716 0.001626
BFGS: 38 16:54:22 -259.588717 0.001118
BFGS: 39 16:54:23 -259.588717 0.000574
BFGS: 40 16:54:23 -259.588717 0.000418
BFGS: 41 16:54:23 -259.588717 0.000173
BFGS: 42 16:54:23 -259.588717 0.000054
BFGS: 43 16:54:24 -259.588717 0.000019
BFGS: 44 16:54:24 -259.588717 0.000007
BFGS: 45 16:54:25 -259.588717 0.000002
BFGS: 46 16:54:25 -259.588717 0.000001
BFGS: 47 16:54:25 -259.588717 0.000000
BFGS: 48 16:54:26 -259.588717 0.000000
Minimization converged after 48 steps.
Maximum force component: 3.865116769758951e-09 eV/Angstrom
Maximum stress component: 1.3573037335708437e-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 = [[5.99178205e-33 4.27984432e-34 8.21730110e-33]
[6.66666667e-01 3.33333333e-01 3.33333333e-01]
[3.33333333e-01 6.66666667e-01 6.66666667e-01]
[5.01363739e-01 4.98636261e-01 5.91777711e-01]
[5.01363739e-01 2.72747702e-03 5.91777711e-01]
[9.97272523e-01 4.98636261e-01 5.91777711e-01]
[4.98636261e-01 5.01363739e-01 4.08222289e-01]
[2.72747702e-03 5.01363739e-01 4.08222289e-01]
[4.98636261e-01 9.97272523e-01 4.08222289e-01]
[1.68030405e-01 8.31969595e-01 9.25111044e-01]
[1.68030405e-01 3.36060810e-01 9.25111044e-01]
[6.63939190e-01 8.31969595e-01 9.25111044e-01]
[1.65302928e-01 8.34697072e-01 7.41555622e-01]
[6.69394144e-01 8.34697072e-01 7.41555622e-01]
[1.65302928e-01 3.30605856e-01 7.41555622e-01]
[8.34697072e-01 1.65302928e-01 2.58444378e-01]
[8.34697072e-01 6.69394144e-01 2.58444378e-01]
[3.30605856e-01 1.65302928e-01 2.58444378e-01]
[8.31969595e-01 1.68030405e-01 7.48889555e-02]
[3.36060810e-01 1.68030405e-01 7.48889555e-02]
[8.31969595e-01 6.63939190e-01 7.48889555e-02]
[0.00000000e+00 4.11731850e-33 1.66489898e-01]
[0.00000000e+00 6.76106963e-34 8.33510102e-01]
[6.66666667e-01 3.33333333e-01 4.99823231e-01]
[6.66666667e-01 3.33333333e-01 1.66843436e-01]
[3.33333333e-01 6.66666667e-01 8.33156564e-01]
[3.33333333e-01 6.66666667e-01 5.00176769e-01]
[3.49421263e-18 0.00000000e+00 3.49166793e-01]
[0.00000000e+00 1.03988897e-16 6.50833207e-01]
[6.66666667e-01 3.33333333e-01 6.82500126e-01]
[6.66666667e-01 3.33333333e-01 9.84166541e-01]
[3.33333333e-01 6.66666667e-01 1.58334592e-02]
[3.33333333e-01 6.66666667e-01 3.17499874e-01]
[3.49421263e-18 0.00000000e+00 4.52002933e-01]
[0.00000000e+00 1.03988897e-16 5.47997067e-01]
[6.66666667e-01 3.33333333e-01 7.85336266e-01]
[6.66666667e-01 3.33333333e-01 8.81330401e-01]
[3.33333333e-01 6.66666667e-01 1.18669599e-01]
[3.33333333e-01 6.66666667e-01 2.14663734e-01]]
cellpar = Cell([[4.792117157099873, -9.191614769217844e-18, 6.820191051014363e-28], [-2.3960585785499364, 4.15009519595975, 1.3640263188100611e-27], [2.5851489714567197e-28, 7.436361000026029e-28, 26.570211691578667]])
forces = [[-6.56304493e-33 1.13675273e-32 -1.89224039e-30]
[-1.31260899e-32 2.27350545e-32 3.49336687e-30]
[-1.69943580e-59 -4.88854539e-59 -1.74668344e-30]
[ 2.67680456e-09 -1.54545383e-09 2.11678424e-11]
[-3.28517012e-25 3.09090766e-09 2.11678424e-11]
[-2.67680456e-09 -1.54545383e-09 2.11678424e-11]
[-2.67680456e-09 1.54545383e-09 -2.11678424e-11]
[ 2.67680456e-09 1.54545383e-09 -2.11678424e-11]
[ 8.24010313e-25 -3.09090766e-09 -2.11678424e-11]
[ 2.67680456e-09 -1.54545383e-09 2.11678424e-11]
[-5.35312165e-25 3.09090766e-09 2.11678424e-11]
[-2.67680456e-09 -1.54545383e-09 2.11678424e-11]
[-2.67680456e-09 1.54545383e-09 -2.11678424e-11]
[ 2.67680456e-09 1.54545383e-09 -2.11678424e-11]
[ 3.28517012e-25 -3.09090766e-09 -2.11678424e-11]
[ 2.67680456e-09 -1.54545383e-09 2.11678424e-11]
[-7.42107319e-25 3.09090766e-09 2.11678424e-11]
[-2.67680456e-09 -1.54545383e-09 2.11678424e-11]
[-2.67680456e-09 1.54545383e-09 -2.11678424e-11]
[ 2.67680456e-09 1.54545383e-09 -2.11678424e-11]
[ 3.28517012e-25 -3.09090766e-09 -2.11678424e-11]
[-7.36760010e-39 -4.54701303e-32 -7.57243379e-10]
[ 7.36760010e-39 2.11934146e-38 7.57243379e-10]
[ 5.25043521e-32 -9.09402393e-32 -7.57243379e-10]
[-2.62521723e-32 4.54701303e-32 7.57243379e-10]
[ 6.56304419e-32 -1.13675294e-31 -7.57243379e-10]
[ 7.36760010e-39 2.11934146e-38 7.57243379e-10]
[ 3.93782555e-32 1.13675232e-31 -1.44795044e-09]
[ 3.93782837e-32 6.82052041e-32 1.44795044e-09]
[ 6.56304352e-32 6.82051231e-32 -1.44795044e-09]
[ 1.40878351e-38 9.09402587e-32 1.44795044e-09]
[ 1.83765244e-31 -1.36410368e-31 -1.44795044e-09]
[ 1.40878351e-38 9.09402587e-32 1.44795044e-09]
[ 5.25043970e-32 1.81880544e-31 3.86511677e-09]
[ 3.67530478e-31 -4.54702172e-32 -3.86511677e-09]
[-1.31260861e-31 1.36410435e-31 3.86511677e-09]
[ 1.05008681e-31 -9.09403263e-32 -3.86511677e-09]
[ 5.25043970e-32 9.09403263e-32 3.86511677e-09]
[ 1.05008681e-31 -1.08175290e-37 -3.86511677e-09]]
stress = [-1.35730373e-10 -1.35730373e-10 -4.11521278e-11 2.00087230e-34
3.44668844e-34 1.47334710e-26]
energy per atom = -6.6561209563666806
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0