element(s):
['Fe', 'Ni']
AFLOW prototype label:
A3B_tI8_139_ad_b
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.5246', '2.3552176']
model name:
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'Ni']
representative atom coordinates = [[0. 0. 0. ]
[0. 0.5 0.25]
[0. 0. 0.5 ]]
spacegroup = 139
cell = [[3.5246, 0, 0], [0, 3.5246, 0], [0, 0, 8.3012]]
=========================================
Step Time Energy fmax
BFGS: 0 15:30:06 -33.837522 1.362300
BFGS: 1 15:30:06 -33.877908 1.319606
BFGS: 2 15:30:06 -33.972319 1.206135
BFGS: 3 15:30:06 -34.053726 1.086730
BFGS: 4 15:30:06 -34.122095 0.961654
BFGS: 5 15:30:06 -34.177537 0.831362
BFGS: 6 15:30:06 -34.220374 0.696611
BFGS: 7 15:30:06 -34.253523 0.684549
BFGS: 8 15:30:06 -34.279520 0.521858
BFGS: 9 15:30:06 -34.294059 0.331371
BFGS: 10 15:30:06 -34.302576 0.397374
BFGS: 11 15:30:06 -34.314756 0.451930
BFGS: 12 15:30:06 -34.329444 0.481810
BFGS: 13 15:30:06 -34.346846 0.492160
BFGS: 14 15:30:06 -34.366538 0.487862
BFGS: 15 15:30:06 -34.387808 0.473538
BFGS: 16 15:30:06 -34.409817 0.453737
BFGS: 17 15:30:06 -34.431779 0.432739
BFGS: 18 15:30:06 -34.453147 0.413953
BFGS: 19 15:30:06 -34.473708 0.399409
BFGS: 20 15:30:06 -34.493517 0.389721
BFGS: 21 15:30:07 -34.512781 0.384439
BFGS: 22 15:30:07 -34.530602 0.387486
BFGS: 23 15:30:07 -34.549739 0.386317
BFGS: 24 15:30:07 -34.568743 0.386586
BFGS: 25 15:30:07 -34.587779 0.386615
BFGS: 26 15:30:07 -34.607647 0.381799
BFGS: 27 15:30:07 -34.628031 0.372122
BFGS: 28 15:30:07 -34.648876 0.356189
BFGS: 29 15:30:07 -34.669780 0.333780
BFGS: 30 15:30:07 -34.690326 0.304317
BFGS: 31 15:30:07 -34.709890 0.268069
BFGS: 32 15:30:07 -34.727663 0.226669
BFGS: 33 15:30:07 -34.742873 0.183024
BFGS: 34 15:30:07 -34.755028 0.141136
BFGS: 35 15:30:07 -34.764138 0.105205
BFGS: 36 15:30:07 -34.770731 0.078694
BFGS: 37 15:30:07 -34.775658 0.063266
BFGS: 38 15:30:07 -34.779816 0.058615
BFGS: 39 15:30:07 -34.783987 0.062532
BFGS: 40 15:30:07 -34.789192 0.064642
BFGS: 41 15:30:07 -34.795644 0.069657
BFGS: 42 15:30:07 -34.803539 0.076534
BFGS: 43 15:30:07 -34.812753 0.083530
BFGS: 44 15:30:07 -34.822961 0.087795
BFGS: 45 15:30:07 -34.833518 0.086920
BFGS: 46 15:30:07 -34.843599 0.082331
BFGS: 47 15:30:07 -34.852778 0.074130
BFGS: 48 15:30:07 -34.860833 0.068933
BFGS: 49 15:30:07 -34.868499 0.071027
BFGS: 50 15:30:07 -34.874391 0.033851
BFGS: 51 15:30:07 -34.875715 0.007423
BFGS: 52 15:30:07 -34.875738 0.002620
BFGS: 53 15:30:07 -34.875739 0.000340
BFGS: 54 15:30:07 -34.875739 0.000011
BFGS: 55 15:30:07 -34.875739 0.000001
BFGS: 56 15:30:07 -34.875739 0.000000
BFGS: 57 15:30:08 -34.875739 0.000000
Minimization converged after 57 steps.
Maximum force component: 2.3330933210772603e-31 eV/Angstrom
Maximum stress component: 8.570142217256323e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.16595975e-33 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 0.00000000e+00 2.50000000e-01]
[0.00000000e+00 5.00000000e-01 7.50000000e-01]
[5.00000000e-01 0.00000000e+00 7.50000000e-01]
[0.00000000e+00 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 8.08902101e-34]]
cellpar = Cell([[4.040552611536457, -2.4676646260892918e-36, -8.664680174786694e-32], [-2.2988412168412613e-36, 4.040552611536457, -2.2368305160886882e-17], [3.339581665951562e-33, 5.137893789934199e-18, 5.714204302687758]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.75090978e-33 -7.78182127e-34 -7.04330059e-32]
[ 3.89091063e-34 4.37727446e-34 1.76082515e-32]
[-9.72727658e-34 1.94545532e-34 -9.68453831e-32]
[ 1.16727319e-33 -7.78182127e-34 -2.33309332e-31]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [ 8.57014222e-12 8.57014222e-12 6.63668417e-12 3.05200782e-28
-3.33659848e-35 -1.53439965e-51]
energy per atom = -4.359467404686332
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A3B_tI8_139_ad_b, while relaxed is A3B_cF16_225_ac_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.