element(s):
['As', 'Ga']
AFLOW prototype label:
AB_oP2_25_a_b
Parameter names:
['a', 'b/a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.6788', '1.9933179', '1.0312453', '0.98390114', '0.66609886']
model name:
Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['As', 'Ga']
representative atom coordinates =  [[0.         0.         0.98390114]
 [0.         0.5        0.66609886]]
spacegroup =  25
cell =  [[2.6788, 0, 0], [0, 5.3397, 0], [0, 0, 2.7625]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:00:21       -5.642191         2.480475
BFGS:    1 11:00:21       -5.755826         2.123131
BFGS:    2 11:00:21       -5.886015         1.417664
BFGS:    3 11:00:21       -5.968715         0.573795
BFGS:    4 11:00:21       -5.991512         0.638603
BFGS:    5 11:00:21       -5.999816         0.514162
BFGS:    6 11:00:21       -6.049867         0.408283
BFGS:    7 11:00:21       -6.090402         0.392612
BFGS:    8 11:00:21       -6.123548         0.496340
BFGS:    9 11:00:21       -6.149448         0.547839
BFGS:   10 11:00:21       -6.169175         0.549866
BFGS:   11 11:00:21       -6.184507         0.540702
BFGS:   12 11:00:21       -6.197647         0.399490
BFGS:   13 11:00:21       -6.204619         0.284525
BFGS:   14 11:00:21       -6.207161         0.191369
BFGS:   15 11:00:21       -6.208698         0.147294
BFGS:   16 11:00:21       -6.210312         0.097286
BFGS:   17 11:00:21       -6.210620         0.039006
BFGS:   18 11:00:21       -6.210682         0.026687
BFGS:   19 11:00:21       -6.210695         0.020526
BFGS:   20 11:00:21       -6.210720         0.008556
BFGS:   21 11:00:21       -6.210723         0.002553
BFGS:   22 11:00:21       -6.210723         0.000189
BFGS:   23 11:00:21       -6.210723         0.000008
BFGS:   24 11:00:21       -6.210723         0.000000
BFGS:   25 11:00:21       -6.210723         0.000000
Minimization converged after 25 steps.
Maximum force component: 1.5675106243366307e-10 eV/Angstrom
Maximum stress component: 8.614011698656928e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['As', 'Ga']
basis =  [[0.    0.    0.825]
 [0.    0.5   0.825]]
cellpar =  Cell([2.661428234634419, 5.124731119274517, 2.6614282350070555])
forces =  [[ 0.00000000e+00  0.00000000e+00 -1.56746000e-10]
 [ 0.00000000e+00  0.00000000e+00  1.56751062e-10]]
stress =  [-4.05006108e-11 -8.01007392e-11  8.61401170e-11  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -3.1053614481539094
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_oP2_25_a_b, while relaxed is AB_tP2_123_a_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.