element(s):
['Ni', 'Ti']
AFLOW prototype label:
AB_mP4_11_e_e
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8944', '0.815483', '0.6167661', '104.3487', '0.32841001', '0.92973088', '0.78444911', '0.62184599']
model name:
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Ni', 'Ti']
representative atom coordinates = [[0.07026912 0.25 0.32841001]
[0.37815401 0.25 0.78444911]]
spacegroup = 11
cell = [[3.0187, 0, 0], [0, 3.9913, 0], [1.212942751768, 0, 4.7417213373345]]
=========================================
Step Time Energy fmax
BFGS: 0 14:44:57 -18.743464 0.746170
BFGS: 1 14:44:57 -18.765349 0.649783
BFGS: 2 14:44:58 -18.839788 0.409074
BFGS: 3 14:44:58 -18.879405 0.550979
BFGS: 4 14:44:58 -18.901430 0.669050
BFGS: 5 14:44:58 -18.938016 0.779155
BFGS: 6 14:44:58 -18.972158 0.764151
BFGS: 7 14:44:58 -18.999494 0.627725
BFGS: 8 14:44:58 -19.019210 0.441180
BFGS: 9 14:44:58 -19.037653 0.456521
BFGS: 10 14:44:58 -19.057445 0.345441
BFGS: 11 14:44:58 -19.072080 0.261263
BFGS: 12 14:44:58 -19.075667 0.226576
BFGS: 13 14:44:58 -19.077586 0.182264
BFGS: 14 14:44:58 -19.079526 0.121536
BFGS: 15 14:44:58 -19.081664 0.075438
BFGS: 16 14:44:58 -19.082628 0.055176
BFGS: 17 14:44:58 -19.082978 0.059289
BFGS: 18 14:44:58 -19.083259 0.057251
BFGS: 19 14:44:58 -19.083919 0.074268
BFGS: 20 14:44:58 -19.085196 0.106623
BFGS: 21 14:44:58 -19.087142 0.121375
BFGS: 22 14:44:58 -19.088945 0.100146
BFGS: 23 14:44:58 -19.089957 0.078117
BFGS: 24 14:44:58 -19.090315 0.073825
BFGS: 25 14:44:58 -19.090695 0.069001
BFGS: 26 14:44:58 -19.091316 0.055592
BFGS: 27 14:44:58 -19.091766 0.033627
BFGS: 28 14:44:58 -19.091919 0.014970
BFGS: 29 14:44:58 -19.091944 0.013842
BFGS: 30 14:44:58 -19.091957 0.015683
BFGS: 31 14:44:58 -19.091988 0.016626
BFGS: 32 14:44:58 -19.092029 0.013612
BFGS: 33 14:44:58 -19.092064 0.006969
BFGS: 34 14:44:58 -19.092076 0.002951
BFGS: 35 14:44:58 -19.092077 0.001791
BFGS: 36 14:44:58 -19.092077 0.001479
BFGS: 37 14:44:58 -19.092078 0.001493
BFGS: 38 14:44:58 -19.092078 0.001337
BFGS: 39 14:44:58 -19.092079 0.000901
BFGS: 40 14:44:59 -19.092079 0.000475
BFGS: 41 14:44:59 -19.092080 0.000116
BFGS: 42 14:44:59 -19.092080 0.000012
BFGS: 43 14:44:59 -19.092080 0.000001
BFGS: 44 14:44:59 -19.092080 0.000000
BFGS: 45 14:44:59 -19.092080 0.000000
Minimization converged after 45 steps.
Maximum force component: 3.17002292891766e-09 eV/Angstrom
Maximum stress component: 2.999814481890759e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ni', 'Ni', 'Ti', 'Ti']
basis = [[0.06807179 0.25 0.36385642]
[0.93192821 0.75 0.63614358]
[0.33265777 0.25 0.83468447]
[0.66734223 0.75 0.16531553]]
cellpar = Cell([[2.759169843437307, -1.1920713675301179e-18, 0.08574131188702293], [-1.5435323276601415e-18, 4.179712798814262, -5.926292759336939e-18], [1.2263418268119626, -6.813264268361622e-18, 4.974259285903362]])
forces = [[ 3.22110586e-10 3.90965808e-27 -3.17002293e-09]
[-3.22110586e-10 -3.90965808e-27 3.17002293e-09]
[-1.20022531e-10 1.84435811e-27 -1.41156353e-09]
[ 1.20022531e-10 -1.84435811e-27 1.41156353e-09]]
stress = [-2.99981448e-10 6.56124001e-11 2.48257562e-11 2.40487217e-29
3.78759478e-11 -1.56507718e-28]
energy per atom = -4.773019878462368
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_mP4_11_e_e, while relaxed is AB_oC8_63_c_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.