element(s):
['Cr']
AFLOW prototype label:
A_cP8_223_ac
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.577']
Parameter values for parameter set 1:
['5.5603']
model name:
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cr__MO_859700307573_004
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr', 'Cr']
representative atom coordinates = [[0. 0. 0. ]
[0.25 0. 0.5 ]]
spacegroup = 223
cell = [[4.577, 0, 0], [0, 4.577, 0], [0, 0, 4.577]]
=========================================
Step Time Energy fmax
BFGS: 0 17:43:41 -29.923522 0.180096
BFGS: 1 17:43:41 -29.924857 0.165787
BFGS: 2 17:43:41 -29.932397 0.004103
BFGS: 3 17:43:41 -29.932402 0.000097
BFGS: 4 17:43:41 -29.932402 0.000000
BFGS: 5 17:43:41 -29.932402 0.000000
Minimization converged after 5 steps.
Maximum force component: 2.2659877195338573e-31 eV/Angstrom
Maximum stress component: 6.864420196666539e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[2.50000000e-01 0.00000000e+00 5.00000000e-01]
[7.50000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 3.27380958e-37]
[5.00000000e-01 7.50000000e-01 1.30952383e-36]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[6.12236641e-41 5.00000000e-01 7.50000000e-01]]
cellpar = Cell([[4.595969108443025, -4.3584633909810515e-33, 1.54048255703133e-34], [-4.47020120768902e-33, 4.595969108443025, 4.1951198290226085e-20], [3.2015588503202348e-34, 4.19511982902253e-20, 4.595969108443025]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 3.77664620e-32 3.44725628e-52 3.77664620e-32]
[ 3.67329893e-65 -3.77664620e-32 -3.44725628e-52]
[ 3.77664620e-32 1.51065848e-31 1.37890251e-51]
[ 1.07568151e-64 -1.13299386e-31 -3.77664620e-32]
[-3.41021720e-65 3.77664620e-32 3.77664620e-32]
[-3.77664620e-32 2.06835377e-51 2.26598772e-31]]
stress = [-6.86442020e-14 -6.86442020e-14 -6.86442020e-14 -1.57904012e-30
-7.78045498e-34 -1.77327194e-50]
energy per atom = -3.7415502268312695
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr', 'Cr']
representative atom coordinates = [[0. 0. 0. ]
[0.25 0. 0.5 ]]
spacegroup = 223
cell = [[5.5603, 0, 0], [0, 5.5603, 0], [0, 0, 5.5603]]
=========================================
Step Time Energy fmax
BFGS: 0 17:43:45 -19.925310 3.016946
BFGS: 1 17:43:45 -20.316769 3.037758
BFGS: 2 17:43:45 -20.774027 3.058352
BFGS: 3 17:43:45 -21.234064 3.074731
BFGS: 4 17:43:45 -21.696309 3.087142
BFGS: 5 17:43:45 -22.160005 3.095744
BFGS: 6 17:43:45 -22.624527 3.096886
BFGS: 7 17:43:45 -23.088862 3.093180
BFGS: 8 17:43:45 -23.552045 3.081408
BFGS: 9 17:43:45 -24.012911 3.062167
BFGS: 10 17:43:45 -24.470324 3.035671
BFGS: 11 17:43:45 -24.923073 2.999424
BFGS: 12 17:43:45 -25.369665 2.953447
BFGS: 13 17:43:45 -25.808577 2.896866
BFGS: 14 17:43:45 -26.238148 2.828742
BFGS: 15 17:43:45 -26.656572 2.748066
BFGS: 16 17:43:45 -27.061925 2.654474
BFGS: 17 17:43:45 -27.452112 2.547541
BFGS: 18 17:43:45 -27.825086 2.422676
BFGS: 19 17:43:45 -28.178341 2.283477
BFGS: 20 17:43:45 -28.509053 2.122759
BFGS: 21 17:43:45 -28.814153 1.941722
BFGS: 22 17:43:45 -29.090471 1.738709
BFGS: 23 17:43:45 -29.334578 1.511944
BFGS: 24 17:43:45 -29.542771 1.259518
BFGS: 25 17:43:45 -29.711048 0.979384
BFGS: 26 17:43:45 -29.835091 0.669344
BFGS: 27 17:43:46 -29.910337 0.329373
BFGS: 28 17:43:46 -29.932205 0.032063
BFGS: 29 17:43:46 -29.932401 0.001627
BFGS: 30 17:43:46 -29.932402 0.000006
BFGS: 31 17:43:46 -29.932402 0.000000
Minimization converged after 31 steps.
Maximum force component: 5.66496929869769e-32 eV/Angstrom
Maximum stress component: 8.512284206041465e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[2.50000000e-01 0.00000000e+00 5.00000000e-01]
[7.50000000e-01 4.19047626e-34 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 0.00000000e+00]
[5.00000000e-01 7.50000000e-01 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[2.58804673e-34 5.00000000e-01 7.50000000e-01]]
cellpar = Cell([[4.595969108331916, -8.385721006566234e-33, 1.0448507951282597e-32], [-5.851483802549647e-32, 4.595969108331916, 4.635706450473688e-18], [-8.216161672492738e-33, 4.635706450473721e-18, 4.595969108331916]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 5.90100969e-33 4.72080775e-32 -5.66496930e-32]
[-7.08121162e-33 -3.77664620e-32 1.88832310e-32]
[-1.88832310e-32 -9.44161550e-33 1.88832310e-32]
[ 9.26302373e-66 5.90100969e-33 -4.72080775e-32]
[ 9.44161550e-33 -5.66496930e-32 -8.85151453e-33]
[-5.66496930e-32 1.88832310e-32 4.72080775e-33]]
stress = [-8.51228421e-11 -8.51228421e-11 -8.51228421e-11 -5.66327056e-28
-5.10592358e-34 -1.80590935e-51]
energy per atom = -3.741550226831214
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0