element(s):
['As', 'Ga']
AFLOW prototype label:
AB_oI4_44_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:
['5.3156', '0.92762811', '0.55000376', '0.0067644438', '0.41823556']
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.         0.00676444]
 [0.         0.5        0.41823556]]
spacegroup =  44
cell =  [[5.3156, 0, 0], [0, 4.9309, 0], [0, 0, 2.9236]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:43:13      -11.475995         1.112873
BFGS:    1 15:43:13      -11.535959         1.016899
BFGS:    2 15:43:14      -11.698470         0.705221
BFGS:    3 15:43:14      -11.812260         0.501340
BFGS:    4 15:43:14      -11.871143         0.722338
BFGS:    5 15:43:14      -11.892407         0.899716
BFGS:    6 15:43:14      -11.939398         1.002358
BFGS:    7 15:43:14      -11.990027         0.815236
BFGS:    8 15:43:15      -12.020922         0.481120
BFGS:    9 15:43:15      -12.033566         0.121480
BFGS:   10 15:43:15      -12.034488         0.066587
BFGS:   11 15:43:16      -12.034676         0.071634
BFGS:   12 15:43:16      -12.034866         0.064896
BFGS:   13 15:43:16      -12.035106         0.042010
BFGS:   14 15:43:16      -12.035227         0.033233
BFGS:   15 15:43:16      -12.035280         0.034809
BFGS:   16 15:43:17      -12.035318         0.027327
BFGS:   17 15:43:17      -12.035347         0.013623
BFGS:   18 15:43:17      -12.035360         0.002058
BFGS:   19 15:43:17      -12.035362         0.000543
BFGS:   20 15:43:17      -12.035362         0.000066
BFGS:   21 15:43:17      -12.035362         0.000002
BFGS:   22 15:43:17      -12.035362         0.000000
BFGS:   23 15:43:17      -12.035362         0.000000
BFGS:   24 15:43:17      -12.035362         0.000000
Minimization converged after 24 steps.
Maximum force component: 2.400430756943628e-10 eV/Angstrom
Maximum stress component: 7.518237100109064e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['As', 'As', 'Ga', 'Ga']
basis =  [[0.     0.     0.0875]
 [0.5    0.5    0.5875]
 [0.     0.5    0.3375]
 [0.5    0.     0.8375]]
cellpar =  Cell([5.00393213496119, 5.003932135150552, 2.8025609504465088])
forces =  [[ 0.00000000e+00  0.00000000e+00 -2.40042708e-10]
 [ 0.00000000e+00  0.00000000e+00 -2.40042708e-10]
 [ 0.00000000e+00  0.00000000e+00  2.40043076e-10]
 [ 0.00000000e+00  0.00000000e+00  2.40043076e-10]]
stress =  [-1.32070923e-11  1.48865960e-11  7.51823710e-11  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -3.0088404387799805
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_oI4_44_a_b, while relaxed is AB_tI4_119_a_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.