element(s):
['Nb', 'Ni']
AFLOW prototype label:
AB3_oP8_59_a_be
Parameter names:
['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2324', '1.1960353', '1.0693933', '0.65026006', '0.68053441', '0.0005266381', '0.1579914']
model name:
EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Nb', 'Ni', 'Ni']
representative atom coordinates = [[0. 0. 0.65026006]
[0. 0.5 0.68053441]
[0. 0.75052664 0.1579914 ]]
spacegroup = 59
cell = [[4.2324, 0, 0], [0, 5.0621, 0], [0, 0, 4.5261]]
=========================================
Step Time Energy fmax
BFGS: 0 15:50:19 -43.739175 0.341096
BFGS: 1 15:50:19 -43.745169 0.300432
BFGS: 2 15:50:19 -43.762356 0.195442
BFGS: 3 15:50:19 -43.764795 0.169307
BFGS: 4 15:50:19 -43.772682 0.191020
BFGS: 5 15:50:19 -43.776356 0.217514
BFGS: 6 15:50:19 -43.778880 0.217634
BFGS: 7 15:50:19 -43.781113 0.201066
BFGS: 8 15:50:19 -43.785080 0.159475
BFGS: 9 15:50:19 -43.790109 0.167523
BFGS: 10 15:50:19 -43.794074 0.133860
BFGS: 11 15:50:19 -43.795726 0.102548
BFGS: 12 15:50:19 -43.796542 0.099214
BFGS: 13 15:50:19 -43.797417 0.087030
BFGS: 14 15:50:19 -43.798389 0.063194
BFGS: 15 15:50:19 -43.798990 0.040442
BFGS: 16 15:50:19 -43.799227 0.032871
BFGS: 17 15:50:19 -43.799367 0.033974
BFGS: 18 15:50:19 -43.799565 0.032490
BFGS: 19 15:50:19 -43.799796 0.028828
BFGS: 20 15:50:19 -43.799988 0.032385
BFGS: 21 15:50:19 -43.800118 0.026022
BFGS: 22 15:50:19 -43.800220 0.027001
BFGS: 23 15:50:19 -43.800295 0.019855
BFGS: 24 15:50:19 -43.800326 0.007976
BFGS: 25 15:50:19 -43.800333 0.004311
BFGS: 26 15:50:19 -43.800335 0.004257
BFGS: 27 15:50:19 -43.800340 0.003772
BFGS: 28 15:50:19 -43.800345 0.003591
BFGS: 29 15:50:19 -43.800349 0.002394
BFGS: 30 15:50:19 -43.800351 0.000770
BFGS: 31 15:50:19 -43.800351 0.000095
BFGS: 32 15:50:19 -43.800351 0.000007
BFGS: 33 15:50:19 -43.800351 0.000001
BFGS: 34 15:50:19 -43.800351 0.000000
BFGS: 35 15:50:19 -43.800351 0.000000
BFGS: 36 15:50:19 -43.800351 0.000000
Minimization converged after 36 steps.
Maximum force component: 2.721272369471612e-09 eV/Angstrom
Maximum stress component: 2.1560896844651764e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[0.00000000e+00 0.00000000e+00 6.68635439e-01]
[5.00000000e-01 5.00000000e-01 3.31364561e-01]
[0.00000000e+00 5.00000000e-01 6.88741444e-01]
[5.00000000e-01 0.00000000e+00 3.11258556e-01]
[0.00000000e+00 7.49170600e-01 1.70389593e-01]
[5.01606527e-33 2.50829400e-01 1.70389593e-01]
[5.00000000e-01 2.49170600e-01 8.29610407e-01]
[5.00000000e-01 7.50829400e-01 8.29610407e-01]]
cellpar = Cell([4.267035640496776, 5.210488642300768, 4.416669733592272])
forces = [[ 0.00000000e+00 0.00000000e+00 1.20559443e-09]
[ 0.00000000e+00 0.00000000e+00 -1.20559443e-09]
[ 0.00000000e+00 0.00000000e+00 2.46675704e-10]
[ 0.00000000e+00 0.00000000e+00 -2.46675704e-10]
[ 1.05190550e-31 -2.72127237e-09 -2.14117609e-09]
[-1.05190550e-31 2.72127237e-09 -2.14117609e-09]
[ 0.00000000e+00 -2.72127237e-09 2.14117609e-09]
[ 0.00000000e+00 2.72127237e-09 2.14117609e-09]]
stress = [2.15608968e-10 1.38704482e-10 5.60355672e-12 0.00000000e+00
0.00000000e+00 0.00000000e+00]
energy per atom = -5.475043860224384
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0