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_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_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 15:23:21 -32.989412 1.399271
BFGS: 1 15:23:21 -33.040111 1.389734
BFGS: 2 15:23:21 -33.161846 1.361885
BFGS: 3 15:23:21 -33.276551 1.325051
BFGS: 4 15:23:21 -33.383764 1.279668
BFGS: 5 15:23:21 -33.483042 1.226256
BFGS: 6 15:23:21 -33.573977 1.165302
BFGS: 7 15:23:21 -33.656196 1.097055
BFGS: 8 15:23:21 -33.729425 1.025875
BFGS: 9 15:23:21 -33.793888 0.964898
BFGS: 10 15:23:21 -33.850599 0.929310
BFGS: 11 15:23:21 -33.901435 0.930751
BFGS: 12 15:23:21 -33.948688 0.967754
BFGS: 13 15:23:21 -33.994034 1.018448
BFGS: 14 15:23:21 -34.037621 1.046310
BFGS: 15 15:23:21 -34.077959 1.019605
BFGS: 16 15:23:21 -34.112803 0.921920
BFGS: 17 15:23:21 -34.140849 0.765364
BFGS: 18 15:23:21 -34.163662 0.778116
BFGS: 19 15:23:21 -34.186248 0.862523
BFGS: 20 15:23:21 -34.214355 0.905288
BFGS: 21 15:23:21 -34.250290 0.905172
BFGS: 22 15:23:21 -34.293685 0.868403
BFGS: 23 15:23:21 -34.342713 0.805540
BFGS: 24 15:23:21 -34.394720 0.730405
BFGS: 25 15:23:21 -34.446410 0.642782
BFGS: 26 15:23:21 -34.494106 0.541712
BFGS: 27 15:23:21 -34.535075 0.432281
BFGS: 28 15:23:21 -34.566789 0.321200
BFGS: 29 15:23:21 -34.589082 0.210478
BFGS: 30 15:23:21 -34.602349 0.101114
BFGS: 31 15:23:21 -34.606939 0.013919
BFGS: 32 15:23:21 -34.606960 0.011252
BFGS: 33 15:23:21 -34.606984 0.002709
BFGS: 34 15:23:21 -34.606986 0.000551
BFGS: 35 15:23:21 -34.606986 0.000020
BFGS: 36 15:23:21 -34.606986 0.000002
BFGS: 37 15:23:21 -34.606986 0.000000
BFGS: 38 15:23:21 -34.606986 0.000000
Minimization converged after 38 steps.
Maximum force component: 8.284612452853501e-31 eV/Angstrom
Maximum stress component: 4.1577944613630595e-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]
[1.66624249e-33 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 0.00000000e+00 2.50000000e-01]
[1.33399525e-33 5.00000000e-01 7.50000000e-01]
[5.00000000e-01 0.00000000e+00 7.50000000e-01]
[8.67220273e-49 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 4.58467686e-34]]
cellpar = Cell([[3.5504531434456426, -1.2266615792460983e-36, -1.0814725204682875e-32], [-2.6954465251610067e-36, 3.5504531434456417, 2.836457236165935e-17], [5.673353904430374e-33, 7.21699409098194e-17, 6.721276127051523]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 8.75254275e-32 4.37627138e-32 8.28461245e-31]
[-4.19576915e-64 -5.33737921e-48 -4.97076747e-31]
[-1.31117786e-64 -1.66793100e-48 -1.55336483e-31]
[ 4.37627138e-32 8.75254275e-32 -3.10672967e-31]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-4.15779446e-11 -4.15779446e-11 -2.00882927e-11 1.22194665e-26
-1.29129344e-34 9.42220841e-50]
energy per atom = -4.325873219450079
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0