element(s):
['Co', 'Ti']
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:
['7.0498']
model name:
MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Co', 'Ti']
representative atom coordinates = [[0.125 0.125 0.125]
[0.5 0.5 0.5 ]]
spacegroup = 227
cell = [[7.0498, 0, 0], [0, 7.0498, 0], [0, 0, 7.0498]]
=========================================
Step Time Energy fmax
BFGS: 0 15:47:44 -114.148506 2.133679
BFGS: 1 15:47:44 -114.342157 2.101672
BFGS: 2 15:47:44 -114.653403 2.048043
BFGS: 3 15:47:44 -114.956499 1.992993
BFGS: 4 15:47:44 -115.251229 1.936495
BFGS: 5 15:47:45 -115.537374 1.878525
BFGS: 6 15:47:45 -115.814711 1.819057
BFGS: 7 15:47:45 -116.083015 1.758066
BFGS: 8 15:47:45 -116.342054 1.695524
BFGS: 9 15:47:45 -116.591593 1.631404
BFGS: 10 15:47:45 -116.831395 1.565680
BFGS: 11 15:47:45 -117.061216 1.498324
BFGS: 12 15:47:46 -117.280809 1.429308
BFGS: 13 15:47:46 -117.489923 1.358603
BFGS: 14 15:47:46 -117.688304 1.286179
BFGS: 15 15:47:46 -117.875690 1.212009
BFGS: 16 15:47:46 -118.051818 1.136062
BFGS: 17 15:47:46 -118.216418 1.058307
BFGS: 18 15:47:46 -118.369218 0.978714
BFGS: 19 15:47:46 -118.509939 0.897252
BFGS: 20 15:47:46 -118.638298 0.813889
BFGS: 21 15:47:46 -118.754009 0.728593
BFGS: 22 15:47:47 -118.856778 0.641332
BFGS: 23 15:47:47 -118.946308 0.552071
BFGS: 24 15:47:47 -119.022298 0.460779
BFGS: 25 15:47:47 -119.084439 0.367420
BFGS: 26 15:47:47 -119.132419 0.271960
BFGS: 27 15:47:48 -119.165920 0.174365
BFGS: 28 15:47:48 -119.184619 0.074597
BFGS: 29 15:47:48 -119.188734 0.001441
BFGS: 30 15:47:48 -119.188735 0.000012
BFGS: 31 15:47:48 -119.188735 0.000000
Minimization converged after 31 steps.
Maximum force component: 9.402911240385309e-31 eV/Angstrom
Maximum stress component: 1.3695254081760506e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
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 5.07237284e-33 1.54567497e-34]
[7.70050676e-34 5.34212778e-33 5.00000000e-01]
[2.50330926e-33 5.00000000e-01 9.29065701e-34]
[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([[6.633519904148704, -3.008398321545335e-32, 2.473152474533818e-32], [-2.1187996599322776e-33, 6.633519904148704, -1.5697332387248894e-17], [1.563976475975723e-32, -1.5697332387248894e-17, 6.633519904148704]])
forces = [[ 1.83970003e-31 3.95194820e-31 -3.54312597e-31]
[-1.02205557e-31 8.17644456e-32 7.46100566e-31]
[-5.45096304e-32 -5.45096304e-31 -2.72548152e-32]
[ 2.18038522e-31 5.65537415e-31 -2.58920744e-31]
[-2.21445373e-31 -5.28062044e-31 -2.24852225e-31]
[-1.56715187e-31 -3.27057782e-31 2.04411114e-32]
[-1.09019261e-31 -3.81567413e-31 1.36274076e-31]
[-1.09019261e-31 4.53111303e-31 -2.04411114e-31]
[ 2.72548152e-31 9.40291124e-31 2.04411114e-31]
[-1.36274076e-31 -2.45293337e-31 -3.95194820e-31]
[ 5.17841489e-31 -7.63134825e-31 -2.72548152e-32]
[-3.40685190e-32 -5.79164823e-31 -2.31665929e-31]
[-7.79020330e-64 4.02008524e-31 -2.75955004e-31]
[-2.79361856e-31 -2.31665929e-31 2.11224818e-31]
[ 3.67940005e-31 5.31468896e-31 -1.63528891e-31]
[-1.63528891e-31 4.36077043e-31 -3.27057782e-31]
[-6.81370380e-33 6.81370380e-33 1.36274076e-31]
[ 2.04411114e-32 6.81370380e-32 -6.81370380e-33]
[-2.72548152e-32 2.72548152e-32 2.72548152e-32]
[ 6.81370380e-32 -1.49901484e-31 2.04411114e-32]
[-1.36274076e-32 -2.72548152e-32 2.04411114e-32]
[ 1.15832965e-31 -1.36274076e-31 -4.08822228e-32]
[-3.40685190e-32 -2.72548152e-32 6.81370380e-33]
[ 1.36274076e-32 -1.49901484e-31 9.53918532e-32]]
stress = [ 1.36952541e-10 1.36952541e-10 1.36952541e-10 -6.38796441e-26
-2.33427028e-35 9.70746555e-52]
energy per atom = -4.966197292532798
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0