element(s):
['Cr', 'Fe']
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:
['6.5412']
model name:
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr', 'Fe']
representative atom coordinates = [[0.125 0.125 0.125]
[0.5 0.5 0.5 ]]
spacegroup = 227
cell = [[6.5412, 0, 0], [0, 6.5412, 0], [0, 0, 6.5412]]
=========================================
Step Time Energy fmax
BFGS: 0 16:49:59 -81.972638 1.780418
BFGS: 1 16:50:00 -82.106557 1.729811
BFGS: 2 16:50:01 -82.358645 1.631656
BFGS: 3 16:50:01 -82.596142 1.535261
BFGS: 4 16:50:02 -82.819311 1.440620
BFGS: 5 16:50:03 -83.028415 1.347731
BFGS: 6 16:50:04 -83.223718 1.256590
BFGS: 7 16:50:05 -83.405480 1.167194
BFGS: 8 16:50:06 -83.573963 1.079541
BFGS: 9 16:50:07 -83.729430 0.993656
BFGS: 10 16:50:08 -83.872152 0.909607
BFGS: 11 16:50:08 -84.002404 0.827393
BFGS: 12 16:50:09 -84.120461 0.747013
BFGS: 13 16:50:10 -84.226599 0.668465
BFGS: 14 16:50:11 -84.321095 0.591814
BFGS: 15 16:50:12 -84.404248 0.517250
BFGS: 16 16:50:13 -84.476375 0.444782
BFGS: 17 16:50:13 -84.537788 0.374408
BFGS: 18 16:50:14 -84.588802 0.306128
BFGS: 19 16:50:15 -84.629731 0.239966
BFGS: 20 16:50:16 -84.660915 0.176251
BFGS: 21 16:50:17 -84.682733 0.115079
BFGS: 22 16:50:17 -84.695566 0.056450
BFGS: 23 16:50:18 -84.699788 0.002402
BFGS: 24 16:50:19 -84.699796 0.000055
BFGS: 25 16:50:20 -84.699796 0.000000
BFGS: 26 16:50:21 -84.699796 0.000000
Minimization converged after 26 steps.
Maximum force component: 4.783145847111885e-31 eV/Angstrom
Maximum stress component: 1.0047921165883075e-13 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', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
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 1.00000000e+00]
[1.00000000e+00 2.92488185e-33 5.00000000e-01]
[1.00000000e+00 5.00000000e-01 1.00000000e+00]
[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([[6.848027524597319, 1.010756397372321e-32, 4.6808001882539975e-33], [3.918334920178297e-33, 6.848027524597319, 1.0381437395114985e-17], [-2.7890977208475788e-33, 1.038143739511499e-17, 6.848027524597319]])
forces = [[ 5.62723041e-32 -2.81361520e-32 1.68816912e-31]
[-1.54748836e-31 -4.78314585e-31 -9.84765321e-32]
[-1.12544608e-31 -7.03403801e-32 6.33063421e-32]
[ 8.44084561e-32 1.06634246e-49 7.03403801e-32]
[-2.81361520e-32 3.72804015e-31 -2.56742387e-31]
[-2.81361520e-32 2.81361520e-32 7.03403801e-32]
[-5.62723041e-32 1.82884988e-31 2.81361520e-32]
[-3.51701901e-32 7.73744181e-32 1.23095665e-31]
[ 2.39157292e-31 2.11021140e-31 -9.84765321e-32]
[-2.18014580e-66 5.62723041e-32 8.44084561e-32]
[-1.96953064e-31 -1.12544608e-31 1.40680760e-31]
[-1.26612684e-31 -8.44084561e-32 2.81361520e-32]
[-7.03403801e-32 7.03403801e-32 1.40680760e-31]
[-4.92382661e-32 -1.33646722e-31 3.16531710e-31]
[-1.26612684e-31 -1.40680760e-31 -1.40680760e-32]
[ 8.44084561e-32 7.03403801e-32 1.68816912e-31]
[-3.51701901e-32 -1.40680760e-32 -6.15478326e-33]
[-7.03403801e-33 -7.03403801e-33 -1.40680760e-32]
[ 1.91508552e-65 1.40680760e-32 -2.72568973e-32]
[-2.11021140e-32 7.03403801e-33 3.86872091e-32]
[ 1.58265855e-32 3.51701901e-33 -2.46191330e-32]
[-2.72568973e-32 8.79254751e-34 7.03403801e-33]
[ 1.05510570e-32 -1.75850950e-32 -1.05510570e-32]
[-9.67180226e-33 -7.03403801e-32 4.96778934e-32]]
stress = [-1.00479212e-13 -1.00479212e-13 -1.00479212e-13 7.93353063e-30
-1.11026989e-62 -1.55058895e-62]
energy per atom = -3.529158154392857
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0