element(s):
['Al', 'Ni']
AFLOW prototype label:
A4B3_cI112_230_af_g
Parameter names:
['a', 'x2', 'y3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['11.3441', '0.74197065', '0.3690198']
model name:
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Ni']
representative atom coordinates = [[0. 0. 0. ]
[0.74197065 0. 0.25 ]
[0.125 0.3690198 0.8809802 ]]
spacegroup = 230
cell = [[11.3441, 0, 0], [0, 11.3441, 0], [0, 0, 11.3441]]
=========================================
Step Time Energy fmax
BFGS: 0 13:02:00 -477.539458 0.1937
BFGS: 1 13:02:01 -477.549632 0.1945
BFGS: 2 13:02:02 -477.571570 0.1959
BFGS: 3 13:02:02 -477.574346 0.1949
BFGS: 4 13:02:02 -477.599851 0.1811
BFGS: 5 13:02:03 -477.617642 0.1658
BFGS: 6 13:02:03 -477.630204 0.1495
BFGS: 7 13:02:04 -477.640200 0.1341
BFGS: 8 13:02:04 -477.652916 0.1178
BFGS: 9 13:02:05 -477.668285 0.1077
BFGS: 10 13:02:06 -477.685564 0.1149
BFGS: 11 13:02:06 -477.703769 0.1138
BFGS: 12 13:02:07 -477.721859 0.1060
BFGS: 13 13:02:07 -477.738721 0.0923
BFGS: 14 13:02:08 -477.753192 0.0734
BFGS: 15 13:02:09 -477.764089 0.0493
BFGS: 16 13:02:09 -477.770136 0.0194
BFGS: 17 13:02:09 -477.770858 0.0033
BFGS: 18 13:02:10 -477.770886 0.0015
BFGS: 19 13:02:11 -477.770898 0.0000
BFGS: 20 13:02:11 -477.770898 0.0000
BFGS: 21 13:02:12 -477.770898 0.0000
BFGS: 22 13:02:12 -477.770898 0.0000
BFGS: 23 13:02:13 -477.770898 0.0000
Minimization converged after 23 steps.
Maximum force component: 4.543254686011897e-09 eV/Angstrom
Maximum stress component: 2.0500945485126029e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[2.29185663e-32 6.54816181e-33 2.32395547e-32]
[5.00000000e-01 1.40493723e-33 5.00000000e-01]
[1.77827532e-32 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 2.32369786e-32]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.88099158e-32 5.00000000e-01 2.32412489e-32]
[5.00000000e-01 2.43951126e-33 2.32395547e-32]
[1.88099158e-32 2.43408578e-33 5.00000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[7.41697768e-01 2.45116708e-32 2.50000000e-01]
[7.58302232e-01 0.00000000e+00 7.50000000e-01]
[2.58302232e-01 5.00000000e-01 2.50000000e-01]
[2.41697768e-01 5.00000000e-01 7.50000000e-01]
[2.50000000e-01 7.41697768e-01 7.80188548e-33]
[7.50000000e-01 7.58302232e-01 5.07314721e-33]
[2.50000000e-01 2.58302232e-01 5.00000000e-01]
[7.50000000e-01 2.41697768e-01 5.00000000e-01]
[5.97051206e-33 2.50000000e-01 7.41697768e-01]
[0.00000000e+00 7.50000000e-01 7.58302232e-01]
[5.00000000e-01 2.50000000e-01 2.58302232e-01]
[5.00000000e-01 7.50000000e-01 2.41697768e-01]
[7.50000000e-01 9.91697768e-01 3.56145183e-33]
[7.50000000e-01 8.30223213e-03 5.00000000e-01]
[2.50000000e-01 5.08302232e-01 0.00000000e+00]
[2.50000000e-01 4.91697768e-01 5.00000000e-01]
[4.91697768e-01 5.00000000e-01 2.50000000e-01]
[5.08302232e-01 0.00000000e+00 2.50000000e-01]
[8.30223213e-03 5.00000000e-01 7.50000000e-01]
[9.91697768e-01 0.00000000e+00 7.50000000e-01]
[1.03360031e-32 2.50000000e-01 5.08302232e-01]
[5.00000000e-01 2.50000000e-01 4.91697768e-01]
[0.00000000e+00 7.50000000e-01 9.91697768e-01]
[5.00000000e-01 7.50000000e-01 8.30223213e-03]
[2.58302232e-01 0.00000000e+00 7.50000000e-01]
[2.41697768e-01 7.69085700e-33 2.50000000e-01]
[7.41697768e-01 5.00000000e-01 7.50000000e-01]
[7.58302232e-01 5.00000000e-01 2.50000000e-01]
[7.50000000e-01 2.58302232e-01 5.71262851e-33]
[2.50000000e-01 2.41697768e-01 3.29348887e-33]
[7.50000000e-01 7.41697768e-01 5.00000000e-01]
[2.50000000e-01 7.58302232e-01 5.00000000e-01]
[0.00000000e+00 7.50000000e-01 2.58302232e-01]
[2.62567185e-32 2.50000000e-01 2.41697768e-01]
[5.00000000e-01 7.50000000e-01 7.41697768e-01]
[5.00000000e-01 2.50000000e-01 7.58302232e-01]
[7.50000000e-01 5.08302232e-01 5.00000000e-01]
[7.50000000e-01 4.91697768e-01 5.46964697e-32]
[2.50000000e-01 9.91697768e-01 5.00000000e-01]
[2.50000000e-01 8.30223213e-03 1.71375853e-32]
[8.30223213e-03 1.15298800e-34 2.50000000e-01]
[9.91697768e-01 5.00000000e-01 2.50000000e-01]
[4.91697768e-01 0.00000000e+00 7.50000000e-01]
[5.08302232e-01 5.00000000e-01 7.50000000e-01]
[5.00000000e-01 2.50000000e-01 9.91697768e-01]
[0.00000000e+00 2.50000000e-01 8.30223213e-03]
[5.00000000e-01 7.50000000e-01 5.08302232e-01]
[0.00000000e+00 7.50000000e-01 4.91697768e-01]
[1.25000000e-01 3.69682612e-01 8.80317388e-01]
[3.75000000e-01 6.30317388e-01 3.80317388e-01]
[8.75000000e-01 8.69682612e-01 6.19682612e-01]
[6.25000000e-01 1.30317388e-01 1.19682612e-01]
[8.80317388e-01 1.25000000e-01 3.69682612e-01]
[3.80317388e-01 3.75000000e-01 6.30317388e-01]
[6.19682612e-01 8.75000000e-01 8.69682612e-01]
[1.19682612e-01 6.25000000e-01 1.30317388e-01]
[3.69682612e-01 8.80317388e-01 1.25000000e-01]
[6.30317388e-01 3.80317388e-01 3.75000000e-01]
[8.69682612e-01 6.19682612e-01 8.75000000e-01]
[1.30317388e-01 1.19682612e-01 6.25000000e-01]
[1.19682612e-01 3.75000000e-01 3.69682612e-01]
[3.80317388e-01 6.25000000e-01 8.69682612e-01]
[6.19682612e-01 1.25000000e-01 6.30317388e-01]
[8.80317388e-01 8.75000000e-01 1.30317388e-01]
[8.75000000e-01 1.30317388e-01 8.80317388e-01]
[1.25000000e-01 6.30317388e-01 6.19682612e-01]
[6.25000000e-01 8.69682612e-01 3.80317388e-01]
[3.75000000e-01 3.69682612e-01 1.19682612e-01]
[6.30317388e-01 6.19682612e-01 1.25000000e-01]
[1.30317388e-01 8.80317388e-01 8.75000000e-01]
[3.69682612e-01 1.19682612e-01 3.75000000e-01]
[8.69682612e-01 3.80317388e-01 6.25000000e-01]
[8.75000000e-01 6.30317388e-01 1.19682612e-01]
[6.25000000e-01 3.69682612e-01 6.19682612e-01]
[1.25000000e-01 1.30317388e-01 3.80317388e-01]
[3.75000000e-01 8.69682612e-01 8.80317388e-01]
[1.19682612e-01 8.75000000e-01 6.30317388e-01]
[6.19682612e-01 6.25000000e-01 3.69682612e-01]
[3.80317388e-01 1.25000000e-01 1.30317388e-01]
[8.80317388e-01 3.75000000e-01 8.69682612e-01]
[6.30317388e-01 1.19682612e-01 8.75000000e-01]
[3.69682612e-01 6.19682612e-01 6.25000000e-01]
[1.30317388e-01 3.80317388e-01 1.25000000e-01]
[8.69682612e-01 8.80317388e-01 3.75000000e-01]
[3.75000000e-01 1.30317388e-01 6.19682612e-01]
[1.25000000e-01 8.69682612e-01 1.19682612e-01]
[6.25000000e-01 6.30317388e-01 8.80317388e-01]
[8.75000000e-01 3.69682612e-01 3.80317388e-01]
[6.19682612e-01 3.75000000e-01 1.30317388e-01]
[1.19682612e-01 1.25000000e-01 8.69682612e-01]
[8.80317388e-01 6.25000000e-01 6.30317388e-01]
[3.80317388e-01 8.75000000e-01 3.69682612e-01]
[1.30317388e-01 6.19682612e-01 3.75000000e-01]
[8.69682612e-01 1.19682612e-01 1.25000000e-01]
[6.30317388e-01 8.80317388e-01 6.25000000e-01]
[3.69682612e-01 3.80317388e-01 8.75000000e-01]]
cellpar = Cell([[11.275075810075016, -3.2939609528658023e-32, -9.66886575517843e-34], [-1.4713243063552152e-32, 11.275075810075016, -3.136462956088043e-19], [-3.101118120788439e-33, -3.136462956087994e-19, 11.275075810075016]])
forces = [[-5.21160147e-32 -6.94880196e-32 -7.63644382e-32]
[-1.73720049e-32 9.26506928e-32 -1.37528372e-32]
[ 3.47440098e-32 2.31626732e-32 1.15813366e-32]
[ 1.73720049e-32 1.04232029e-31 -2.89949180e-51]
[ 4.63253464e-32 -2.31626732e-32 -4.63253464e-32]
[-1.43340870e-65 -1.44974590e-51 5.21160147e-32]
[-1.07127364e-31 2.31626732e-32 4.05346781e-32]
[ 5.79066830e-32 -9.26506928e-32 -2.31626732e-32]
[ 7.23833538e-33 6.80403525e-32 -1.38976039e-31]
[ 1.21604034e-31 2.31626732e-32 -2.89533415e-33]
[ 1.26670869e-32 -1.15813366e-31 -3.47440098e-32]
[ 6.94880196e-32 -1.28842370e-31 3.94489278e-32]
[-9.26506928e-32 2.31626732e-32 6.22496842e-32]
[ 9.69936940e-32 1.25947036e-31 -2.31626732e-32]
[ 3.18486757e-32 1.44974590e-51 -5.21160147e-32]
[-3.47440098e-32 2.31626732e-32 -1.15813366e-32]
[-4.54325469e-09 2.31626732e-32 1.50557376e-31]
[ 4.54325469e-09 2.17150061e-31 1.59243378e-32]
[ 4.54325469e-09 -1.73720049e-32 -1.15813366e-31]
[-4.54325469e-09 1.32729072e-41 -6.94880196e-32]
[ 1.38976039e-31 -4.54325469e-09 1.26403010e-28]
[ 1.15813366e-32 4.54325469e-09 -1.26371161e-28]
[-9.26506928e-32 4.54325469e-09 -1.26405905e-28]
[-6.94880196e-32 -4.54325469e-09 1.26388533e-28]
[-1.15813366e-31 1.26491679e-28 -4.54325469e-09]
[ 1.27394703e-31 -1.26382742e-28 4.54325469e-09]
[-2.31626732e-32 -1.26452230e-28 4.54325469e-09]
[-4.63253464e-32 1.26405905e-28 -4.54325469e-09]
[ 9.26506928e-32 -4.54325469e-09 1.26243766e-28]
[-1.62138712e-31 4.54325469e-09 -1.26461459e-28]
[-2.47551070e-31 4.54325469e-09 -1.26463812e-28]
[-7.23833538e-32 -4.54325469e-09 1.26356684e-28]
[-4.54325469e-09 6.98499364e-32 2.31626732e-32]
[ 4.54325469e-09 -6.94880196e-32 -1.62138712e-31]
[ 4.54325469e-09 -1.69377048e-31 -6.58688519e-32]
[-4.54325469e-09 -5.79066830e-32 -1.44766708e-32]
[-6.94880196e-32 -1.26327731e-28 4.54325469e-09]
[-2.89533415e-32 1.26226394e-28 -4.54325469e-09]
[ 8.97553587e-32 1.26359580e-28 -4.54325469e-09]
[-8.39646904e-32 -1.26278510e-28 4.54325469e-09]
[ 4.54325469e-09 -2.31626732e-32 -2.89533415e-32]
[-4.54325469e-09 1.32729072e-41 4.63253464e-32]
[-4.54325469e-09 1.73720049e-32 -6.36973513e-32]
[ 4.54325469e-09 -4.63253464e-32 2.31626732e-32]
[ 6.94880196e-32 4.54325469e-09 -1.26405905e-28]
[ 5.92865286e-42 -4.54325469e-09 1.26327731e-28]
[ 2.31626732e-32 -4.54325469e-09 1.26405905e-28]
[ 1.15813366e-32 4.54325469e-09 -1.26423277e-28]
[-2.31626732e-32 -1.26382742e-28 4.54325469e-09]
[ 1.24958534e-42 1.26395771e-28 -4.54325469e-09]
[ 2.31626732e-32 1.26359580e-28 -4.54325469e-09]
[-5.79066830e-33 -1.26382742e-28 4.54325469e-09]
[ 2.31626732e-32 4.54325469e-09 -1.26290092e-28]
[-2.31626732e-32 -4.54325469e-09 1.26324836e-28]
[ 5.21160147e-32 -4.54325469e-09 1.26417486e-28]
[ 6.08020172e-32 4.54325469e-09 -1.26382742e-28]
[ 4.54325469e-09 1.15813366e-32 2.31626732e-32]
[-4.54325469e-09 2.31626732e-32 1.15813366e-32]
[-4.54325469e-09 -6.36973513e-32 6.65926855e-32]
[ 4.54325469e-09 1.04232029e-31 -1.15813366e-32]
[-1.73720049e-32 1.26394324e-28 -4.54325469e-09]
[-1.15813366e-32 -1.26359580e-28 4.54325469e-09]
[-3.47440098e-32 -1.26382742e-28 4.54325469e-09]
[-2.31626732e-32 1.26405905e-28 -4.54325469e-09]
[-2.54789405e-31 1.01722315e-09 -1.01722315e-09]
[ 3.24277425e-31 -1.01722315e-09 -1.01722315e-09]
[ 2.31626732e-32 1.01722315e-09 1.01722315e-09]
[-2.54789405e-31 -1.01722315e-09 1.01722315e-09]
[-1.01722315e-09 -2.82041233e-29 1.01722315e-09]
[-1.01722315e-09 2.86557954e-29 -1.01722315e-09]
[ 1.01722315e-09 -2.82272860e-29 1.01722315e-09]
[ 1.01722315e-09 2.86094701e-29 -1.01722315e-09]
[ 1.01722315e-09 -1.01722315e-09 2.83315180e-29]
[-1.01722315e-09 -1.01722315e-09 2.82272860e-29]
[ 1.01722315e-09 1.01722315e-09 -2.82041233e-29]
[-1.01722315e-09 1.01722315e-09 -2.79507815e-29]
[ 1.01722315e-09 -2.84169303e-29 1.01722315e-09]
[-1.01722315e-09 -2.82678206e-29 1.01722315e-09]
[ 1.01722315e-09 2.86673767e-29 -1.01722315e-09]
[-1.01722315e-09 2.78682645e-29 -1.01722315e-09]
[ 1.53452710e-31 -1.01722315e-09 -1.01722315e-09]
[-1.12918032e-31 -1.01722315e-09 1.01722315e-09]
[-2.66370742e-31 1.01722315e-09 -1.01722315e-09]
[ 2.77952078e-31 1.01722315e-09 1.01722315e-09]
[-1.01722315e-09 1.01722315e-09 -2.79052152e-29]
[-1.01722315e-09 -1.01722315e-09 2.82504486e-29]
[ 1.01722315e-09 1.01722315e-09 -2.84241687e-29]
[ 1.01722315e-09 -1.01722315e-09 2.83315180e-29]
[-3.24277425e-31 -1.01722315e-09 1.01722315e-09]
[-1.15813366e-31 1.01722315e-09 1.01722315e-09]
[ 2.53341738e-31 -1.01722315e-09 -1.01722315e-09]
[ 2.77952078e-31 1.01722315e-09 -1.01722315e-09]
[ 1.01722315e-09 2.80188219e-29 -1.01722315e-09]
[ 1.01722315e-09 -2.86557954e-29 1.01722315e-09]
[-1.01722315e-09 2.86210514e-29 -1.01722315e-09]
[-1.01722315e-09 -2.82388673e-29 1.01722315e-09]
[-1.01722315e-09 1.01722315e-09 -2.85284007e-29]
[ 1.01722315e-09 1.01722315e-09 -2.83199367e-29]
[-1.01722315e-09 -1.01722315e-09 2.84704940e-29]
[ 1.01722315e-09 -1.01722315e-09 2.79753919e-29]
[-1.43608574e-30 -1.01722315e-09 1.01722315e-09]
[-3.53230766e-31 1.01722315e-09 1.01722315e-09]
[ 2.77952078e-31 -1.01722315e-09 -1.01722315e-09]
[-2.00501890e-31 1.01722315e-09 -1.01722315e-09]
[ 1.01722315e-09 2.77814045e-29 -1.01722315e-09]
[ 1.01722315e-09 -2.82504486e-29 1.01722315e-09]
[-1.01722315e-09 2.85537349e-29 -1.01722315e-09]
[-1.01722315e-09 -2.78798459e-29 1.01722315e-09]
[-1.01722315e-09 1.01722315e-09 -2.88990035e-29]
[ 1.01722315e-09 1.01722315e-09 -2.83083553e-29]
[-1.01722315e-09 -1.01722315e-09 2.86210514e-29]
[ 1.01722315e-09 -1.01722315e-09 2.89916542e-29]]
stress = [ 2.05009455e-10 2.05009455e-10 2.05009455e-10 -1.64048529e-28
2.90872573e-34 1.83149304e-51]
energy per atom = -4.265811587736917
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0