element(s):
['Cr', 'Ni']
AFLOW prototype label:
A2B_cF24_227_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:
['6.5911']
model name:
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr', 'Ni']
representative atom coordinates = [[0.125 0.125 0.125]
[0.5 0.5 0.5 ]]
spacegroup = 227
cell = [[6.5911, 0, 0], [0, 6.5911, 0], [0, 0, 6.5911]]
=========================================
Step Time Energy fmax
BFGS: 0 16:14:59 -84.992425 1.287709
BFGS: 1 16:14:59 -85.062373 1.247279
BFGS: 2 16:14:59 -85.241335 1.139351
BFGS: 3 16:14:59 -85.404319 1.034238
BFGS: 4 16:14:59 -85.551744 0.931882
BFGS: 5 16:14:59 -85.684019 0.832223
BFGS: 6 16:14:59 -85.801543 0.735204
BFGS: 7 16:14:59 -85.904709 0.640768
BFGS: 8 16:14:59 -85.993900 0.548860
BFGS: 9 16:14:59 -86.069491 0.459426
BFGS: 10 16:14:59 -86.131849 0.372413
BFGS: 11 16:14:59 -86.181333 0.287767
BFGS: 12 16:14:59 -86.218295 0.205438
BFGS: 13 16:14:59 -86.243078 0.125376
BFGS: 14 16:14:59 -86.256018 0.047531
BFGS: 15 16:14:59 -86.258238 0.001070
BFGS: 16 16:14:59 -86.258239 0.000009
BFGS: 17 16:14:59 -86.258239 0.000000
Minimization converged after 17 steps.
Maximum force component: 1.114798505874092e-30 eV/Angstrom
Maximum stress component: 1.5002577156772093e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01]
[8.75000000e-01 3.75000000e-01 6.25000000e-01]
[3.75000000e-01 6.25000000e-01 8.75000000e-01]
[6.25000000e-01 8.75000000e-01 3.75000000e-01]
[3.75000000e-01 8.75000000e-01 6.25000000e-01]
[8.75000000e-01 6.25000000e-01 3.75000000e-01]
[6.25000000e-01 3.75000000e-01 8.75000000e-01]
[1.25000000e-01 6.25000000e-01 6.25000000e-01]
[8.75000000e-01 8.75000000e-01 1.25000000e-01]
[3.75000000e-01 1.25000000e-01 3.75000000e-01]
[3.75000000e-01 3.75000000e-01 1.25000000e-01]
[8.75000000e-01 1.25000000e-01 8.75000000e-01]
[6.25000000e-01 1.25000000e-01 6.25000000e-01]
[1.25000000e-01 8.75000000e-01 8.75000000e-01]
[1.25000000e-01 3.75000000e-01 3.75000000e-01]
[6.25000000e-01 6.25000000e-01 1.25000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 2.85274614e-33]
[0.00000000e+00 0.00000000e+00 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 1.13569914e-33]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]]
cellpar = Cell([[6.783239976503165, -3.0096915874486453e-33, -2.1094245313713436e-32], [1.2338495835997875e-33, 6.783239976503165, 2.4903912225864685e-17], [4.919546897388042e-33, 2.4903912225864654e-17, 6.783239976503165]])
forces = [[-2.22959701e-31 -1.11479851e-31 -2.78699626e-31]
[ 4.18049440e-31 1.11479851e-30 -7.24619029e-31]
[-2.92634608e-31 -1.39349813e-31 -1.81154757e-31]
[-7.24619029e-31 -1.67219776e-31 -3.90179477e-31]
[ 4.39822848e-31 1.58510413e-31 1.35310396e-31]
[ 4.44809635e-64 2.22959701e-31 5.57399253e-31]
[ 2.78699626e-32 5.29529290e-31 -3.06569589e-31]
[-1.65477903e-31 -2.32540001e-31 -8.01261426e-32]
[-6.13139178e-31 2.78699626e-31 2.22959701e-31]
[-1.67219776e-31 1.39349813e-31 6.41009141e-31]
[ 2.50829664e-31 -2.22959701e-31 5.01659328e-31]
[-3.34439552e-31 -1.11479851e-31 -3.06569589e-31]
[-1.67219776e-31 -2.22959701e-31 -1.95089739e-31]
[-6.54508654e-31 6.28816032e-31 2.64764645e-31]
[ 5.70959902e-64 -8.36098879e-32 8.08228917e-31]
[-1.67219776e-31 -3.06569589e-31 -1.11479851e-31]
[ 2.26443447e-32 -1.21931087e-32 -2.43862173e-32]
[-7.83842699e-32 -3.83211986e-32 -2.09024720e-32]
[ 6.61911613e-32 3.83211986e-32 -2.09024720e-32]
[-4.00630713e-32 -6.96749066e-33 -6.96749066e-33]
[ 7.14167793e-32 1.87251312e-32 3.30955806e-32]
[-2.35152810e-32 6.88039703e-32 3.13537080e-32]
[ 2.83054308e-32 -4.37645507e-32 2.61280900e-32]
[-2.61280900e-32 1.03641424e-31 1.91605993e-32]]
stress = [-1.50025772e-10 -1.50025772e-10 -1.50025772e-10 6.49556164e-26
1.36498875e-59 -5.81040447e-60]
energy per atom = -3.5940932955186127
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0