element(s):
['Fe', 'Nb']
AFLOW prototype label:
A2B_hP24_194_fgh_ef
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'x5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0445', '3.244603', '0.097815402', '0.62358754', '0.34137435', '0.83429576']
model name:
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'Fe', 'Nb', 'Nb']
representative atom coordinates = [[0.33333333 0.66666667 0.62358754]
[0.5 0. 0. ]
[0.83429576 0.66859152 0.25 ]
[0. 0. 0.0978154 ]
[0.33333333 0.66666667 0.34137435]]
spacegroup = 194
cell = [[5.0445, 0, 0], [-2.52225, 4.3686651493906, 0], [0, 0, 16.3674]]
=========================================
Step Time Energy fmax
BFGS: 0 21:32:28 -132.850262 1.379289
BFGS: 1 21:32:28 -132.943115 1.351342
BFGS: 2 21:32:28 -133.161706 1.277724
BFGS: 3 21:32:28 -133.359771 1.200695
BFGS: 4 21:32:28 -133.539478 1.120671
BFGS: 5 21:32:28 -133.702421 1.037945
BFGS: 6 21:32:28 -133.849757 0.952730
BFGS: 7 21:32:28 -133.982317 0.865176
BFGS: 8 21:32:28 -134.100698 0.775377
BFGS: 9 21:32:28 -134.205270 0.685574
BFGS: 10 21:32:28 -134.296288 0.595649
BFGS: 11 21:32:28 -134.373933 0.502543
BFGS: 12 21:32:28 -134.438344 0.406196
BFGS: 13 21:32:28 -134.489653 0.306509
BFGS: 14 21:32:28 -134.528047 0.251708
BFGS: 15 21:32:28 -134.553899 0.221286
BFGS: 16 21:32:28 -134.568138 0.179069
BFGS: 17 21:32:28 -134.573892 0.158261
BFGS: 18 21:32:28 -134.583529 0.082919
BFGS: 19 21:32:28 -134.585203 0.053283
BFGS: 20 21:32:28 -134.585885 0.047655
BFGS: 21 21:32:28 -134.586399 0.033902
BFGS: 22 21:32:28 -134.586854 0.019055
BFGS: 23 21:32:28 -134.586981 0.009999
BFGS: 24 21:32:29 -134.587002 0.013603
BFGS: 25 21:32:29 -134.587009 0.014577
BFGS: 26 21:32:29 -134.587024 0.015285
BFGS: 27 21:32:29 -134.587047 0.014898
BFGS: 28 21:32:29 -134.587086 0.015610
BFGS: 29 21:32:29 -134.587140 0.018739
BFGS: 30 21:32:29 -134.587205 0.015601
BFGS: 31 21:32:29 -134.587253 0.006916
BFGS: 32 21:32:29 -134.587273 0.006254
BFGS: 33 21:32:29 -134.587279 0.005563
BFGS: 34 21:32:29 -134.587284 0.004546
BFGS: 35 21:32:29 -134.587289 0.002756
BFGS: 36 21:32:29 -134.587293 0.001369
BFGS: 37 21:32:29 -134.587295 0.000394
BFGS: 38 21:32:29 -134.587295 0.000116
BFGS: 39 21:32:29 -134.587295 0.000025
BFGS: 40 21:32:29 -134.587295 0.000004
BFGS: 41 21:32:29 -134.587295 0.000001
BFGS: 42 21:32:29 -134.587295 0.000000
BFGS: 43 21:32:29 -134.587295 0.000000
Minimization converged after 43 steps.
Maximum force component: 3.174739518499519e-09 eV/Angstrom
Maximum stress component: 7.580231075887559e-11 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', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb']
basis = [[3.33333330e-01 6.66666670e-01 6.25578367e-01]
[6.66666663e-01 3.33333337e-01 1.25578367e-01]
[6.66666663e-01 3.33333337e-01 3.74421633e-01]
[3.33333330e-01 6.66666670e-01 8.74421633e-01]
[4.99999997e-01 3.33333345e-09 1.97175515e-54]
[9.99999997e-01 5.00000003e-01 3.12194565e-54]
[4.99999997e-01 5.00000003e-01 3.94351030e-54]
[4.99999997e-01 3.33333345e-09 5.00000000e-01]
[9.99999997e-01 5.00000003e-01 5.00000000e-01]
[4.99999997e-01 5.00000003e-01 5.00000000e-01]
[8.36665918e-01 6.73331846e-01 2.50000000e-01]
[3.26668154e-01 1.63334082e-01 2.50000000e-01]
[8.36665918e-01 1.63334082e-01 2.50000000e-01]
[1.63334075e-01 3.26668161e-01 7.50000000e-01]
[6.73331839e-01 8.36665925e-01 7.50000000e-01]
[1.63334075e-01 8.36665925e-01 7.50000000e-01]
[9.99999997e-01 3.33333345e-09 9.34928359e-02]
[9.99999997e-01 3.33333345e-09 5.93492836e-01]
[9.99999997e-01 3.33333345e-09 9.06507164e-01]
[9.99999997e-01 3.33333345e-09 4.06507164e-01]
[3.33333330e-01 6.66666670e-01 3.43658316e-01]
[6.66666663e-01 3.33333337e-01 8.43658316e-01]
[6.66666663e-01 3.33333337e-01 6.56341684e-01]
[3.33333330e-01 6.66666670e-01 1.56341684e-01]]
cellpar = Cell([[4.8807016268389605, -1.5736134961367618e-17, 1.650632425138488e-37], [-2.4403508134194802, 4.226811597134577, 3.4355624292921424e-38], [-7.883806201620519e-37, -1.4862648633714844e-35, 15.885066380245116]])
forces = [[ 1.00265487e-31 -1.04198951e-31 2.28831668e-09]
[-1.13469411e-46 1.73664918e-32 2.28831668e-09]
[-4.01061948e-32 2.14116202e-45 -2.28831668e-09]
[ 2.10557523e-31 -1.73664918e-32 -2.28831668e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 2.71728907e-25 -3.17473952e-09 -4.07913667e-32]
[ 2.74940507e-09 1.58736976e-09 -3.22251797e-31]
[-2.74940507e-09 1.58736976e-09 3.50805753e-31]
[-2.71728907e-25 3.17473952e-09 8.77934938e-47]
[-2.74940507e-09 -1.58736976e-09 -1.36880451e-46]
[ 2.74940507e-09 -1.58736976e-09 4.90869573e-47]
[ 6.01592922e-32 3.47329836e-32 -2.56601268e-11]
[-4.76261064e-32 1.30248688e-32 -2.56601268e-11]
[-4.01061948e-32 6.94659671e-32 2.56601268e-11]
[-3.00796461e-32 -1.73664918e-32 2.56601268e-11]
[ 1.35358408e-31 -6.07827212e-32 -1.04615388e-09]
[-6.01592922e-32 3.47329836e-32 -1.04615388e-09]
[-8.52256640e-32 7.81492130e-32 1.04615388e-09]
[ 1.60424779e-31 -1.04198951e-31 1.04615388e-09]]
stress = [-3.78004653e-11 -3.78004653e-11 -7.58023108e-11 -2.04665492e-46
-5.86851443e-47 -1.49686903e-26]
energy per atom = -5.607803951677138
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0