element(s):
['Co']
AFLOW prototype label:
A_oC4_63_c
Parameter names:
['a', 'b/a', 'c/a', 'y1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4688', '2.0780541', '1.6128483', '0.3625698']
model name:
MEAM_LAMMPS_JeongParkDo_2018_PdCo__MO_101997554790_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Co']
representative atom coordinates = [[0. 0.3625698 0.25 ]]
spacegroup = 63
cell = [[2.4688, 0, 0], [0, 5.1303, 0], [0, 0, 3.9818]]
=========================================
Step Time Energy fmax
BFGS: 0 21:10:45 -16.703462 2.294712
BFGS: 1 21:10:45 -16.804954 2.190574
BFGS: 2 21:10:45 -16.943828 2.020428
BFGS: 3 21:10:45 -17.064700 1.835643
BFGS: 4 21:10:45 -17.168425 1.636462
BFGS: 5 21:10:46 -17.256103 1.423246
BFGS: 6 21:10:46 -17.329049 1.196550
BFGS: 7 21:10:46 -17.388790 0.957263
BFGS: 8 21:10:46 -17.437075 0.706859
BFGS: 9 21:10:46 -17.475939 0.694626
BFGS: 10 21:10:46 -17.507809 0.763349
BFGS: 11 21:10:46 -17.535666 0.779787
BFGS: 12 21:10:46 -17.563210 0.757860
BFGS: 13 21:10:47 -17.595005 0.612925
BFGS: 14 21:10:47 -17.622698 0.409900
BFGS: 15 21:10:47 -17.635024 0.143250
BFGS: 16 21:10:47 -17.636310 0.046567
BFGS: 17 21:10:47 -17.636406 0.043181
BFGS: 18 21:10:47 -17.636486 0.035750
BFGS: 19 21:10:47 -17.636633 0.020778
BFGS: 20 21:10:47 -17.636776 0.020333
BFGS: 21 21:10:48 -17.636844 0.009359
BFGS: 22 21:10:48 -17.636855 0.001822
BFGS: 23 21:10:48 -17.636856 0.000419
BFGS: 24 21:10:48 -17.636856 0.000395
BFGS: 25 21:10:48 -17.636856 0.000402
BFGS: 26 21:10:48 -17.636856 0.000305
BFGS: 27 21:10:48 -17.636856 0.000169
BFGS: 28 21:10:48 -17.636856 0.000041
BFGS: 29 21:10:48 -17.636856 0.000004
BFGS: 30 21:10:48 -17.636856 0.000000
BFGS: 31 21:10:49 -17.636856 0.000000
BFGS: 32 21:10:49 -17.636856 0.000000
Minimization converged after 32 steps.
Maximum force component: 2.5117322111078987e-10 eV/Angstrom
Maximum stress component: 1.1192661275579086e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Co', 'Co', 'Co', 'Co']
basis = [[0.00000000e+00 3.33333333e-01 2.50000000e-01]
[3.68888150e-35 6.66666667e-01 7.50000000e-01]
[5.00000000e-01 8.33333333e-01 2.50000000e-01]
[5.00000000e-01 1.66666667e-01 7.50000000e-01]]
cellpar = Cell([[2.5023088976066252, -1.0037796797844438e-37, 0.0], [-1.4308872561545121e-35, 4.334126146518838, 0.0], [0.0, 0.0, 4.075717420084489]])
forces = [[ 7.71083462e-33 -2.51173221e-10 5.02370958e-32]
[-7.71083462e-33 2.51173221e-10 -5.02370958e-32]
[ 7.71083462e-33 -2.51173221e-10 0.00000000e+00]
[-8.67468894e-33 2.51173221e-10 0.00000000e+00]]
stress = [ 1.03478795e-10 -5.74741934e-12 -1.11926613e-10 0.00000000e+00
0.00000000e+00 3.98553736e-46]
energy per atom = -4.409213994265151
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oC4_63_c, while relaxed is A_hP2_194_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.