element(s):
['Fe', 'Ni']
AFLOW prototype label:
A3B_tI8_139_ad_b
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.5246', '2.3552176']
model name:
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'Ni']
representative atom coordinates = [[0. 0. 0. ]
[0. 0.5 0.25]
[0. 0. 0.5 ]]
spacegroup = 139
cell = [[3.5246, 0, 0], [0, 3.5246, 0], [0, 0, 8.3012]]
=========================================
Step Time Energy fmax
BFGS: 0 03:46:48 -32.989412 1.3993
BFGS: 1 03:46:48 -33.040111 1.3897
BFGS: 2 03:46:48 -33.161846 1.3619
BFGS: 3 03:46:48 -33.276551 1.3251
BFGS: 4 03:46:48 -33.383764 1.2797
BFGS: 5 03:46:48 -33.483042 1.2263
BFGS: 6 03:46:48 -33.573977 1.1653
BFGS: 7 03:46:48 -33.656196 1.0971
BFGS: 8 03:46:48 -33.729425 1.0259
BFGS: 9 03:46:48 -33.793888 0.9649
BFGS: 10 03:46:48 -33.850599 0.9293
BFGS: 11 03:46:48 -33.901435 0.9308
BFGS: 12 03:46:48 -33.948688 0.9678
BFGS: 13 03:46:48 -33.994033 1.0184
BFGS: 14 03:46:48 -34.037621 1.0463
BFGS: 15 03:46:48 -34.077959 1.0196
BFGS: 16 03:46:48 -34.112803 0.9219
BFGS: 17 03:46:48 -34.140849 0.7654
BFGS: 18 03:46:48 -34.163662 0.7781
BFGS: 19 03:46:48 -34.186248 0.8625
BFGS: 20 03:46:48 -34.214344 0.9061
BFGS: 21 03:46:48 -34.250343 0.9064
BFGS: 22 03:46:48 -34.293861 0.8694
BFGS: 23 03:46:48 -34.342999 0.8060
BFGS: 24 03:46:48 -34.395048 0.7301
BFGS: 25 03:46:48 -34.446646 0.6420
BFGS: 26 03:46:48 -34.494172 0.5415
BFGS: 27 03:46:48 -34.535044 0.4324
BFGS: 28 03:46:48 -34.566760 0.3215
BFGS: 29 03:46:48 -34.589060 0.2108
BFGS: 30 03:46:48 -34.602339 0.1014
BFGS: 31 03:46:48 -34.606940 0.0136
BFGS: 32 03:46:48 -34.606961 0.0110
BFGS: 33 03:46:48 -34.606983 0.0030
BFGS: 34 03:46:48 -34.606986 0.0006
BFGS: 35 03:46:48 -34.606986 0.0000
BFGS: 36 03:46:48 -34.606986 0.0000
BFGS: 37 03:46:48 -34.606986 0.0000
BFGS: 38 03:46:48 -34.606986 0.0000
Minimization converged after 38 steps.
Maximum force component: 1.4912298979408556e-30 eV/Angstrom
Maximum stress component: 7.412789845784878e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 0.00000000e+00 2.50000000e-01]
[2.07674112e-33 5.00000000e-01 7.50000000e-01]
[5.00000000e-01 0.00000000e+00 7.50000000e-01]
[0.00000000e+00 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[3.5504529962072486, -7.074004257355039e-37, 1.2348914862911563e-32], [-1.4265269811328311e-36, 3.550452996207249, -1.6247099573681152e-17], [9.48996738557089e-33, -3.477065758233119e-17, 6.72127457849958]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-7.01835077e-64 -5.47033899e-33 -4.97076633e-31]
[-2.10551182e-63 7.71446599e-48 -1.49122990e-30]
[-1.22821743e-63 5.47033899e-33 -8.69884107e-31]
[ 2.92432198e-64 -1.07145361e-48 2.07115264e-31]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-7.41278985e-11 -7.41278985e-11 -3.72651248e-11 1.59190434e-26
-8.38974124e-44 4.45770539e-59]
energy per atom = -4.325873222485444
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0