element(s):
['Cr', 'Fe']
AFLOW prototype label:
AB2_cF24_227_a_d
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.3383']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr', 'Fe']
representative atom coordinates = [[0. 0. 0. ]
[0.625 0.625 0.625]]
spacegroup = 227
cell = [[7.3383, 0, 0], [0, 7.3383, 0], [0, 0, 7.3383]]
=========================================
Step Time Energy fmax
BFGS: 0 17:16:19 -208.362853 8.6910
BFGS: 1 17:16:19 -209.658973 8.5893
BFGS: 2 17:16:19 -210.939226 8.4794
BFGS: 3 17:16:19 -212.202382 8.3612
BFGS: 4 17:16:19 -213.447156 8.2343
BFGS: 5 17:16:19 -214.672209 8.0982
BFGS: 6 17:16:20 -215.876148 7.9527
BFGS: 7 17:16:20 -217.057519 7.7973
BFGS: 8 17:16:20 -218.214809 7.6315
BFGS: 9 17:16:20 -219.346440 7.4551
BFGS: 10 17:16:20 -220.450771 7.2674
BFGS: 11 17:16:20 -221.526090 7.0682
BFGS: 12 17:16:20 -222.570618 6.8568
BFGS: 13 17:16:20 -223.582499 6.6328
BFGS: 14 17:16:20 -224.559803 6.3957
BFGS: 15 17:16:20 -225.500520 6.1449
BFGS: 16 17:16:20 -226.402556 5.8799
BFGS: 17 17:16:20 -227.263734 5.6000
BFGS: 18 17:16:20 -228.081788 5.3048
BFGS: 19 17:16:20 -228.854358 4.9934
BFGS: 20 17:16:20 -229.578988 4.6654
BFGS: 21 17:16:20 -230.253123 4.3201
BFGS: 22 17:16:20 -230.874303 3.9629
BFGS: 23 17:16:20 -231.440320 3.5808
BFGS: 24 17:16:20 -231.947555 3.1790
BFGS: 25 17:16:20 -232.395221 2.7794
BFGS: 26 17:16:20 -232.779177 2.3365
BFGS: 27 17:16:21 -233.095055 1.8715
BFGS: 28 17:16:21 -233.339484 1.3837
BFGS: 29 17:16:21 -233.508960 0.8720
BFGS: 30 17:16:21 -233.599837 0.3355
BFGS: 31 17:16:21 -233.615130 0.0067
BFGS: 32 17:16:21 -233.615135 0.0005
BFGS: 33 17:16:21 -233.615136 0.0000
BFGS: 34 17:16:21 -233.615136 0.0000
Minimization converged after 34 steps.
Maximum force component: 4.629076079199924e-30 eV/Angstrom
Maximum stress component: 2.0709798581911772e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 4.94195150e-34]
[1.54150509e-33 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 4.93403116e-33 5.00000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[6.25000000e-01 6.25000000e-01 6.25000000e-01]
[3.75000000e-01 8.75000000e-01 1.25000000e-01]
[8.75000000e-01 1.25000000e-01 3.75000000e-01]
[1.25000000e-01 3.75000000e-01 8.75000000e-01]
[8.75000000e-01 3.75000000e-01 1.25000000e-01]
[3.75000000e-01 1.25000000e-01 8.75000000e-01]
[1.25000000e-01 8.75000000e-01 3.75000000e-01]
[6.25000000e-01 1.25000000e-01 1.25000000e-01]
[3.75000000e-01 3.75000000e-01 6.25000000e-01]
[8.75000000e-01 6.25000000e-01 8.75000000e-01]
[8.75000000e-01 8.75000000e-01 6.25000000e-01]
[3.75000000e-01 6.25000000e-01 3.75000000e-01]
[1.25000000e-01 6.25000000e-01 1.25000000e-01]
[6.25000000e-01 3.75000000e-01 3.75000000e-01]
[6.25000000e-01 8.75000000e-01 8.75000000e-01]
[1.25000000e-01 1.25000000e-01 6.25000000e-01]]
cellpar = Cell([[6.869913448156008, 1.3107315967643121e-33, 1.4766980997845237e-32], [1.3760302560044968e-32, 6.869913448156008, 1.5033505356765535e-17], [-5.591750195732915e-33, 1.5033505356765548e-17, 6.869913448156008]])
forces = [[-2.82260737e-32 6.35086657e-32 7.05651841e-32]
[ 7.05651841e-33 1.23534840e-49 5.64521473e-32]
[ 1.97876961e-64 9.87912578e-32 2.16185970e-49]
[-1.41130368e-32 4.23391105e-32 1.41130368e-32]
[-3.17543329e-32 -1.09376035e-31 -1.41130368e-32]
[-1.55243405e-31 -5.64521473e-32 -3.94723999e-32]
[-2.82260737e-32 -8.46782210e-32 -4.23391105e-32]
[-1.05847776e-32 -4.93956289e-32 7.60780891e-32]
[ 4.51617178e-31 4.51617178e-31 -8.46782210e-31]
[ 4.51617178e-31 1.12904295e-30 -4.62907608e-30]
[-2.06050338e-30 -3.10486810e-31 -2.73792914e-30]
[-2.25808589e-31 -3.61293743e-30 -7.90622976e-48]
[-7.90330062e-31 3.38712884e-30 6.77425768e-31]
[ 1.12904295e-30 2.25808589e-31 7.90330062e-31]
[-5.08069326e-31 7.45344757e-31 1.01613865e-30]
[-2.25808589e-31 7.90330062e-31 4.51617178e-31]
[ 1.80646871e-30 -4.51617178e-31 7.90330062e-31]
[ 1.01613865e-30 9.03234357e-31 -1.12904295e-31]
[-3.85991557e-30 -1.83469479e-31 1.10081687e-30]
[-2.93551166e-30 1.12904295e-31 -2.70970307e-30]
[ 1.12904295e-31 3.38712884e-31 3.38712884e-31]
[-9.03234357e-31 2.48389448e-30 7.90330062e-31]
[ 3.61293743e-30 -1.91937301e-30 -4.51617178e-31]
[ 1.00202561e-30 6.91538805e-31 -8.64423506e-31]]
stress = [ 2.07097986e-13 2.07097986e-13 2.07097986e-13 5.10967429e-29
-2.78833080e-62 1.08290395e-62]
energy per atom = -9.733963980585777
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0