element(s):
['Fe']
AFLOW prototype label:
A_tP28_136_f2ij
Parameter names:
['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735']
model name:
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe']
representative atom coordinates = [[0.40120284 0.40120284 0. ]
[0.47392804 0.13606103 0. ]
[0.75454574 0.04589693 0. ]
[0.20358403 0.20358403 0.25196735]]
spacegroup = 136
cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]]
=========================================
Step Time Energy fmax
BFGS: 0 16:51:56 -107.926862 1.215868
BFGS: 1 16:51:56 -108.049165 1.217204
BFGS: 2 16:51:56 -108.346496 1.205714
BFGS: 3 16:51:56 -108.583395 1.181986
BFGS: 4 16:51:56 -108.774542 1.150410
BFGS: 5 16:51:56 -108.932021 1.112963
BFGS: 6 16:51:56 -109.065911 1.071092
BFGS: 7 16:51:56 -109.184836 1.027434
BFGS: 8 16:51:56 -109.296081 0.984866
BFGS: 9 16:51:56 -109.403964 0.943312
BFGS: 10 16:51:56 -109.510646 0.902721
BFGS: 11 16:51:56 -109.617087 0.863307
BFGS: 12 16:51:56 -109.723543 0.825256
BFGS: 13 16:51:56 -109.829785 0.799940
BFGS: 14 16:51:57 -109.935320 0.784001
BFGS: 15 16:51:57 -110.039550 0.759305
BFGS: 16 16:51:57 -110.141837 0.727310
BFGS: 17 16:51:57 -110.241545 0.689250
BFGS: 18 16:51:57 -110.338108 0.646116
BFGS: 19 16:51:57 -110.430976 0.598718
BFGS: 20 16:51:57 -110.519655 0.547988
BFGS: 21 16:51:57 -110.603778 0.496407
BFGS: 22 16:51:57 -110.683149 0.449572
BFGS: 23 16:51:57 -110.757598 0.410550
BFGS: 24 16:51:57 -110.826937 0.371299
BFGS: 25 16:51:57 -110.890945 0.340059
BFGS: 26 16:51:57 -110.949342 0.322706
BFGS: 27 16:51:57 -111.001808 0.303275
BFGS: 28 16:51:57 -111.047922 0.279598
BFGS: 29 16:51:57 -111.086820 0.248333
BFGS: 30 16:51:57 -111.117278 0.207043
BFGS: 31 16:51:57 -111.137659 0.150963
BFGS: 32 16:51:57 -111.145554 0.103364
BFGS: 33 16:51:57 -111.149071 0.101437
BFGS: 34 16:51:57 -111.158861 0.080980
BFGS: 35 16:51:57 -111.161101 0.070115
BFGS: 36 16:51:57 -111.163138 0.082270
BFGS: 37 16:51:57 -111.165750 0.085130
BFGS: 38 16:51:57 -111.169438 0.080862
BFGS: 39 16:51:57 -111.172750 0.118341
BFGS: 40 16:51:57 -111.175417 0.118741
BFGS: 41 16:51:57 -111.177658 0.091982
BFGS: 42 16:51:57 -111.179820 0.068610
BFGS: 43 16:51:57 -111.181284 0.056294
BFGS: 44 16:51:57 -111.181894 0.044317
BFGS: 45 16:51:57 -111.182183 0.038106
BFGS: 46 16:51:57 -111.182433 0.035237
BFGS: 47 16:51:57 -111.182638 0.035672
BFGS: 48 16:51:57 -111.182783 0.037635
BFGS: 49 16:51:57 -111.182911 0.039004
BFGS: 50 16:51:57 -111.183087 0.038663
BFGS: 51 16:51:57 -111.183354 0.034803
BFGS: 52 16:51:57 -111.183709 0.026446
BFGS: 53 16:51:57 -111.184068 0.031346
BFGS: 54 16:51:57 -111.184327 0.023255
BFGS: 55 16:51:57 -111.184476 0.013672
BFGS: 56 16:51:57 -111.184554 0.012921
BFGS: 57 16:51:57 -111.184606 0.010827
BFGS: 58 16:51:57 -111.184653 0.008238
BFGS: 59 16:51:57 -111.184686 0.004642
BFGS: 60 16:51:57 -111.184698 0.001233
BFGS: 61 16:51:57 -111.184700 0.000344
BFGS: 62 16:51:57 -111.184700 0.000086
BFGS: 63 16:51:57 -111.184700 0.000047
BFGS: 64 16:51:57 -111.184700 0.000032
BFGS: 65 16:51:57 -111.184700 0.000024
BFGS: 66 16:51:57 -111.184700 0.000013
BFGS: 67 16:51:57 -111.184700 0.000003
BFGS: 68 16:51:57 -111.184700 0.000000
BFGS: 69 16:51:57 -111.184700 0.000000
BFGS: 70 16:51:57 -111.184700 0.000000
Minimization converged after 70 steps.
Maximum force component: 2.3451560049278497e-09 eV/Angstrom
Maximum stress component: 4.8195933857111914e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[4.02976390e-01 4.02976390e-01 0.00000000e+00]
[5.97023610e-01 5.97023610e-01 6.68936723e-34]
[9.70236105e-02 9.02976390e-01 5.00000000e-01]
[9.02976390e-01 9.70236105e-02 5.00000000e-01]
[4.69045551e-01 1.32790762e-01 2.75936398e-33]
[5.30954449e-01 8.67209238e-01 1.33787345e-33]
[3.67209238e-01 9.69045551e-01 5.00000000e-01]
[6.32790762e-01 3.09544486e-02 5.00000000e-01]
[3.09544486e-02 6.32790762e-01 5.00000000e-01]
[9.69045551e-01 3.67209238e-01 5.00000000e-01]
[1.32790762e-01 4.69045551e-01 1.33787345e-33]
[8.67209238e-01 5.30954449e-01 0.00000000e+00]
[7.50577721e-01 5.62300088e-02 5.76957924e-33]
[2.49422279e-01 9.43769991e-01 0.00000000e+00]
[4.43769991e-01 2.50577721e-01 5.00000000e-01]
[5.56230009e-01 7.49422279e-01 5.00000000e-01]
[7.49422279e-01 5.56230009e-01 5.00000000e-01]
[2.50577721e-01 4.43769991e-01 5.00000000e-01]
[5.62300088e-02 7.50577721e-01 0.00000000e+00]
[9.43769991e-01 2.49422279e-01 1.50510763e-33]
[1.88658100e-01 1.88658100e-01 2.51739382e-01]
[8.11341900e-01 8.11341900e-01 2.51739382e-01]
[3.11341900e-01 6.88658100e-01 7.51739382e-01]
[6.88658100e-01 3.11341900e-01 7.51739382e-01]
[3.11341900e-01 6.88658100e-01 2.48260618e-01]
[6.88658100e-01 3.11341900e-01 2.48260618e-01]
[1.88658100e-01 1.88658100e-01 7.48260618e-01]
[8.11341900e-01 8.11341900e-01 7.48260618e-01]]
cellpar = Cell([[8.601912354521271, 7.940459231474769e-36, 2.1739906329637074e-31], [6.168497609091561e-36, 8.601912354521259, -2.139435667623287e-17], [3.102419014013056e-32, -1.108352227087781e-17, 4.606546184228415]])
forces = [[-5.00539509e-11 -5.00539509e-11 1.24492326e-28]
[ 5.00539509e-11 5.00539509e-11 -1.24485229e-28]
[ 5.00539509e-11 -5.00539509e-11 1.24489554e-28]
[-5.00539509e-11 5.00539509e-11 -1.24489665e-28]
[ 1.04380818e-10 2.34515600e-09 -5.83278485e-27]
[-1.04380818e-10 -2.34515600e-09 5.83278485e-27]
[-2.34515600e-09 1.04380818e-10 -2.59612091e-28]
[ 2.34515600e-09 -1.04380818e-10 2.59610317e-28]
[-1.04380818e-10 2.34515600e-09 -5.83278840e-27]
[ 1.04380818e-10 -2.34515600e-09 5.83278485e-27]
[ 2.34515600e-09 1.04380818e-10 -2.59612091e-28]
[-2.34515600e-09 -1.04380818e-10 2.59612091e-28]
[ 1.92515143e-12 1.02165887e-10 -2.54116504e-28]
[-1.92515143e-12 -1.02165887e-10 2.54089001e-28]
[-1.02165887e-10 1.92515143e-12 -4.78639070e-30]
[ 1.02165887e-10 -1.92515143e-12 4.79526258e-30]
[-1.92515143e-12 1.02165887e-10 -2.54096098e-28]
[ 1.92515143e-12 -1.02165887e-10 2.54110293e-28]
[ 1.02165887e-10 1.92515143e-12 -4.79171383e-30]
[-1.02165887e-10 -1.92515143e-12 4.78461632e-30]
[-1.27240850e-10 -1.27240850e-10 1.68316768e-09]
[ 1.27240850e-10 1.27240850e-10 1.68316768e-09]
[ 1.27240850e-10 -1.27240850e-10 1.68316768e-09]
[-1.27240850e-10 1.27240850e-10 1.68316768e-09]
[ 1.27240850e-10 -1.27240850e-10 -1.68316768e-09]
[-1.27240850e-10 1.27240850e-10 -1.68316768e-09]
[-1.27240850e-10 -1.27240850e-10 -1.68316768e-09]
[ 1.27240850e-10 1.27240850e-10 -1.68316768e-09]]
stress = [-4.81959339e-11 -4.81959339e-11 -1.11395836e-11 -1.87017004e-26
3.03074548e-43 7.20778455e-59]
energy per atom = -3.970882134269864
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26
Potential info: Fe Mendelev potential
Atomic number: 26