element(s):
['Al', 'Ni', 'Ti']
AFLOW prototype label:
AB2C_cF16_225_a_c_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.8906']
model name:
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Ni', 'Ti']
representative atom coordinates = [[0. 0. 0. ]
[0.25 0.25 0.25]
[0.5 0.5 0.5 ]]
spacegroup = 225
cell = [[5.8906, 0, 0], [0, 5.8906, 0], [0, 0, 5.8906]]
=========================================
Step Time Energy fmax
BFGS: 0 15:48:38 -68.975479 0.925232
BFGS: 1 15:48:38 -69.011544 0.893872
BFGS: 2 15:48:39 -69.136874 0.777901
BFGS: 3 15:48:39 -69.245126 0.666163
BFGS: 4 15:48:39 -69.336936 0.558680
BFGS: 5 15:48:39 -69.412943 0.455453
BFGS: 6 15:48:39 -69.473784 0.356462
BFGS: 7 15:48:39 -69.520091 0.261666
BFGS: 8 15:48:39 -69.552489 0.170999
BFGS: 9 15:48:39 -69.571592 0.084373
BFGS: 10 15:48:39 -69.577987 0.003781
BFGS: 11 15:48:39 -69.578000 0.000090
BFGS: 12 15:48:39 -69.578000 0.000000
BFGS: 13 15:48:39 -69.578000 0.000000
Minimization converged after 13 steps.
Maximum force component: 1.6479890848617542e-31 eV/Angstrom
Maximum stress component: 1.9121021073942212e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 2.38297817e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 9.53191268e-35]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 7.94326056e-35]
[0.00000000e+00 1.27092169e-34 5.00000000e-01]]
cellpar = Cell([[6.061521994021751, -3.9891067913771546e-32, 2.707907884048765e-32], [-2.9451541374401845e-32, 6.061521994021751, 1.0220403648973505e-18], [1.0296830766130224e-32, 1.0220403648973742e-18, 6.061521994021751]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 4.66962669e-33 -4.04700980e-32 1.31527818e-31]
[-9.14468559e-32 1.21118442e-31 1.90190004e-32]
[ 3.30765224e-33 -6.22616892e-32 -1.55654223e-31]
[-5.29224358e-32 1.21799429e-31 9.18359915e-32]
[ 1.22966836e-31 -9.33925337e-32 -5.13658936e-32]
[-1.64798908e-31 6.84878581e-32 -1.40088801e-31]
[-9.49490760e-32 7.18684732e-32 4.19050353e-32]
[ 7.21846459e-32 -4.04700980e-32 -1.08763388e-31]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-1.91210211e-13 -1.91210211e-13 -1.91210211e-13 -1.62472902e-29
6.98901305e-36 9.22111858e-52]
energy per atom = -4.34862501336458
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Skipping parameter set 0 because of error while adding or validating property:
ERROR(@kim_property_modify): input value "Heusler" doesn't meet the format specification. An integer equal to or greater than 1 or integer indices range of "start:stop".
No parameter sets in this group successfully added a property instance. Skipping this group.