element(s):
['Ga']
AFLOW prototype label:
A_oC8_63_g
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.7917', '0.59708408', '0.58838251', '0.83822815', '0.82662815']
model name:
MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Ga']
representative atom coordinates = [[0.33822815 0.32662815 0.25 ]]
spacegroup = 63
cell = [[7.7917, 0, 0], [0, 4.6523, 0], [0, 0, 4.5845]]
=========================================
Step Time Energy fmax
BFGS: 0 12:54:28 -23.726872 0.555477
BFGS: 1 12:54:28 -23.737516 0.553730
BFGS: 2 12:54:28 -23.787466 0.532810
BFGS: 3 12:54:29 -23.816294 0.502292
BFGS: 4 12:54:29 -23.833281 0.463836
BFGS: 5 12:54:29 -23.847777 0.417600
BFGS: 6 12:54:29 -23.863854 0.363824
BFGS: 7 12:54:29 -23.881610 0.358616
BFGS: 8 12:54:29 -23.899907 0.381535
BFGS: 9 12:54:29 -23.917085 0.390213
BFGS: 10 12:54:29 -23.931246 0.382686
BFGS: 11 12:54:29 -23.940671 0.349186
BFGS: 12 12:54:29 -23.945292 0.315870
BFGS: 13 12:54:29 -23.961167 0.200568
BFGS: 14 12:54:29 -23.975255 0.227887
BFGS: 15 12:54:30 -23.989373 0.218108
BFGS: 16 12:54:30 -24.003209 0.185345
BFGS: 17 12:54:30 -24.015727 0.133219
BFGS: 18 12:54:30 -24.023752 0.072421
BFGS: 19 12:54:30 -24.026903 0.041530
BFGS: 20 12:54:30 -24.027230 0.023767
BFGS: 21 12:54:30 -24.027333 0.016388
BFGS: 22 12:54:30 -24.027374 0.018985
BFGS: 23 12:54:30 -24.027521 0.024599
BFGS: 24 12:54:30 -24.027759 0.027757
BFGS: 25 12:54:30 -24.028113 0.023941
BFGS: 26 12:54:31 -24.028345 0.011899
BFGS: 27 12:54:31 -24.028413 0.003387
BFGS: 28 12:54:31 -24.028418 0.001201
BFGS: 29 12:54:31 -24.028418 0.001148
BFGS: 30 12:54:31 -24.028418 0.001107
BFGS: 31 12:54:31 -24.028418 0.000947
BFGS: 32 12:54:31 -24.028419 0.000704
BFGS: 33 12:54:31 -24.028419 0.000600
BFGS: 34 12:54:31 -24.028420 0.000432
BFGS: 35 12:54:31 -24.028420 0.000152
BFGS: 36 12:54:31 -24.028420 0.000048
BFGS: 37 12:54:31 -24.028420 0.000005
BFGS: 38 12:54:32 -24.028420 0.000000
BFGS: 39 12:54:32 -24.028420 0.000000
BFGS: 40 12:54:32 -24.028420 0.000000
Minimization converged after 40 steps.
Maximum force component: 3.6773282684166816e-10 eV/Angstrom
Maximum stress component: 2.005512490528771e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga']
basis = [[0.33062208 0.36551548 0.25 ]
[0.66937792 0.63448452 0.75 ]
[0.66937792 0.36551548 0.25 ]
[0.33062208 0.63448452 0.75 ]
[0.83062208 0.86551548 0.25 ]
[0.16937792 0.13448452 0.75 ]
[0.16937792 0.86551548 0.25 ]
[0.83062208 0.13448452 0.75 ]]
cellpar = Cell([[7.096610052553687, 1.8558091990730647e-36, 0.0], [1.695671955080502e-36, 4.735278503946058, 0.0], [0.0, 0.0, 4.760338290417887]])
forces = [[ 3.67732827e-10 -3.60099516e-11 5.86756996e-32]
[-3.67732827e-10 3.60099516e-11 -5.86756996e-32]
[-3.67732827e-10 -3.60099516e-11 5.86756996e-32]
[ 3.67732827e-10 3.60099516e-11 -5.86756996e-32]
[ 3.67732827e-10 -3.60099516e-11 1.17351399e-31]
[-3.67732827e-10 3.60099516e-11 -1.17351399e-31]
[-3.67732827e-10 -3.60099516e-11 1.17351399e-31]
[ 3.67732827e-10 3.60099516e-11 -1.17351399e-31]]
stress = [ 1.65382509e-11 -4.96111185e-13 -2.00551249e-11 0.00000000e+00
0.00000000e+00 -9.16988732e-35]
energy per atom = -3.00355254762693
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0