element(s):
['Ni', 'Ti']
AFLOW prototype label:
AB_oC8_63_c_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0244', '3.1394987', '1.3058127', '0.91444432', '0.64244755']
model name:
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Ni', 'Ti']
representative atom coordinates = [[0. 0.91444432 0.25 ]
[0. 0.64244755 0.25 ]]
spacegroup = 63
cell = [[3.0244, 0, 0], [0, 9.4951, 0], [0, 0, 3.9493]]
=========================================
Step Time Energy fmax
BFGS: 0 15:44:34 -37.423584 0.812419
BFGS: 1 15:44:34 -37.466647 0.751736
BFGS: 2 15:44:35 -37.613785 0.510757
BFGS: 3 15:44:35 -37.712415 0.524648
BFGS: 4 15:44:35 -37.776774 0.539721
BFGS: 5 15:44:35 -37.820673 0.667638
BFGS: 6 15:44:35 -37.852582 0.735446
BFGS: 7 15:44:35 -37.886830 0.743111
BFGS: 8 15:44:35 -37.910464 0.686414
BFGS: 9 15:44:35 -37.931721 0.605051
BFGS: 10 15:44:35 -37.954605 0.532788
BFGS: 11 15:44:35 -37.978921 0.471729
BFGS: 12 15:44:36 -38.004438 0.436741
BFGS: 13 15:44:36 -38.030601 0.433113
BFGS: 14 15:44:36 -38.056791 0.418493
BFGS: 15 15:44:36 -38.082336 0.393280
BFGS: 16 15:44:36 -38.106501 0.357305
BFGS: 17 15:44:36 -38.128478 0.309870
BFGS: 18 15:44:36 -38.147352 0.249492
BFGS: 19 15:44:36 -38.162023 0.229310
BFGS: 20 15:44:36 -38.171013 0.220063
BFGS: 21 15:44:36 -38.173293 0.202361
BFGS: 22 15:44:36 -38.175441 0.171067
BFGS: 23 15:44:37 -38.178470 0.114629
BFGS: 24 15:44:37 -38.180776 0.098718
BFGS: 25 15:44:37 -38.182379 0.051460
BFGS: 26 15:44:37 -38.182987 0.048592
BFGS: 27 15:44:37 -38.183138 0.047577
BFGS: 28 15:44:37 -38.183211 0.044418
BFGS: 29 15:44:37 -38.183348 0.037707
BFGS: 30 15:44:37 -38.183589 0.027262
BFGS: 31 15:44:38 -38.183905 0.025246
BFGS: 32 15:44:38 -38.184106 0.015466
BFGS: 33 15:44:38 -38.184155 0.003771
BFGS: 34 15:44:38 -38.184159 0.000326
BFGS: 35 15:44:38 -38.184159 0.000036
BFGS: 36 15:44:38 -38.184159 0.000004
BFGS: 37 15:44:38 -38.184159 0.000001
BFGS: 38 15:44:38 -38.184159 0.000000
BFGS: 39 15:44:38 -38.184159 0.000000
Minimization converged after 39 steps.
Maximum force component: 3.489500153511745e-10 eV/Angstrom
Maximum stress component: 2.791471285500755e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[0.00000000e+00 9.31928209e-01 2.50000000e-01]
[2.44545299e-36 6.80717907e-02 7.50000000e-01]
[5.00000000e-01 4.31928209e-01 2.50000000e-01]
[5.00000000e-01 5.68071791e-01 7.50000000e-01]
[0.00000000e+00 6.67342234e-01 2.50000000e-01]
[7.61721487e-36 3.32657766e-01 7.50000000e-01]
[5.00000000e-01 1.67342234e-01 2.50000000e-01]
[5.00000000e-01 8.32657766e-01 7.50000000e-01]]
cellpar = Cell([[2.7605017300153953, -1.0617708211164335e-36, 0.0], [-9.448050076459969e-36, 9.867538145812343, 0.0], [0.0, 0.0, 4.179712797324089]])
forces = [[-3.34115477e-46 3.48950015e-10 -5.15189378e-32]
[ 3.34115477e-46 -3.48950015e-10 5.15189378e-32]
[-3.34115477e-46 3.48950015e-10 -5.15189378e-32]
[ 3.34115477e-46 -3.48950015e-10 5.15189378e-32]
[ 1.87234422e-46 -1.95547524e-10 5.15189378e-32]
[-1.87234422e-46 1.95547524e-10 -5.15189378e-32]
[ 1.87234422e-46 -1.95547524e-10 1.03037876e-31]
[-1.87234422e-46 1.95547524e-10 -1.03037876e-31]]
stress = [-2.33048260e-10 -3.87105745e-11 -2.79147129e-10 0.00000000e+00
0.00000000e+00 2.50451302e-46]
energy per atom = -4.773019878462366
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0