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:
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000
==== 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 15:29:09 -13.513931 1.947171
BFGS: 1 15:29:09 -13.581444 1.931858
BFGS: 2 15:29:10 -13.698726 1.900579
BFGS: 3 15:29:10 -13.811015 1.863860
BFGS: 4 15:29:10 -13.918178 1.821068
BFGS: 5 15:29:10 -14.020069 1.771598
BFGS: 6 15:29:11 -14.116528 1.714875
BFGS: 7 15:29:11 -14.207389 1.650404
BFGS: 8 15:29:11 -14.292487 1.577689
BFGS: 9 15:29:11 -14.371653 1.496271
BFGS: 10 15:29:12 -14.444722 1.405758
BFGS: 11 15:29:12 -14.511544 1.305846
BFGS: 12 15:29:12 -14.572000 1.196345
BFGS: 13 15:29:12 -14.626019 1.077219
BFGS: 14 15:29:12 -14.673602 0.948550
BFGS: 15 15:29:13 -14.714852 0.810601
BFGS: 16 15:29:13 -14.750025 0.664222
BFGS: 17 15:29:13 -14.779600 0.539510
BFGS: 18 15:29:13 -14.804376 0.593365
BFGS: 19 15:29:14 -14.825572 0.633267
BFGS: 20 15:29:14 -14.844906 0.653367
BFGS: 21 15:29:14 -14.864496 0.645944
BFGS: 22 15:29:14 -14.886491 0.601196
BFGS: 23 15:29:15 -14.912534 0.504834
BFGS: 24 15:29:15 -14.940863 0.339553
BFGS: 25 15:29:15 -14.959406 0.198158
BFGS: 26 15:29:15 -14.964591 0.079402
BFGS: 27 15:29:16 -14.965289 0.026226
BFGS: 28 15:29:16 -14.965450 0.004558
BFGS: 29 15:29:16 -14.965460 0.001011
BFGS: 30 15:29:16 -14.965461 0.000113
BFGS: 31 15:29:17 -14.965461 0.000004
BFGS: 32 15:29:17 -14.965461 0.000000
BFGS: 33 15:29:17 -14.965461 0.000000
Minimization converged after 33 steps.
Maximum force component: 1.398565326844992e-30 eV/Angstrom
Maximum stress component: 6.072378010062423e-11 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]
[1.01906712e-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 4.34528387e-34]]
cellpar = Cell([[3.5457793698878852, -3.0833989211521967e-37, -4.0371826505771927e-32], [-1.5302803306148388e-36, 3.5457793698878866, -4.910578917532364e-17], [-2.554805480577605e-34, -9.752204978028894e-17, 7.091568704133776]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-6.29808176e-66 -2.40410414e-48 1.74820666e-31]
[-5.03846541e-65 -1.92328331e-47 1.39856533e-30]
[-1.42690915e-65 -5.44679844e-48 3.96078071e-31]
[-3.97566411e-65 -1.51759074e-47 1.10355545e-30]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-6.07237801e-11 -6.07237801e-11 -3.52958922e-11 2.82311464e-27
-6.12740306e-35 -6.80272660e-51]
energy per atom = -1.8706825918940837
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0