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 16:20:30      -11.475995        1.1129
BFGS:    1 16:20:30      -11.535959        1.0169
BFGS:    2 16:20:30      -11.698470        0.7052
BFGS:    3 16:20:30      -11.812260        0.5013
BFGS:    4 16:20:30      -11.871143        0.7223
BFGS:    5 16:20:30      -11.892407        0.8997
BFGS:    6 16:20:30      -11.939398        1.0024
BFGS:    7 16:20:30      -11.990027        0.8152
BFGS:    8 16:20:30      -12.020922        0.4811
BFGS:    9 16:20:30      -12.033566        0.1215
BFGS:   10 16:20:30      -12.034488        0.0666
BFGS:   11 16:20:30      -12.034676        0.0716
BFGS:   12 16:20:30      -12.034866        0.0649
BFGS:   13 16:20:30      -12.035106        0.0420
BFGS:   14 16:20:30      -12.035227        0.0332
BFGS:   15 16:20:30      -12.035280        0.0348
BFGS:   16 16:20:30      -12.035318        0.0273
BFGS:   17 16:20:30      -12.035347        0.0136
BFGS:   18 16:20:30      -12.035360        0.0021
BFGS:   19 16:20:30      -12.035362        0.0005
BFGS:   20 16:20:30      -12.035362        0.0001
BFGS:   21 16:20:30      -12.035362        0.0000
BFGS:   22 16:20:30      -12.035362        0.0000
BFGS:   23 16:20:30      -12.035362        0.0000
BFGS:   24 16:20:30      -12.035362        0.0000
Minimization converged after 24 steps.
Maximum force component: 2.4004966070467764e-10 eV/Angstrom
Maximum stress component: 7.51824992125126e-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([5.0039321349611905, 5.003932135150552, 2.8025609504465083])
forces =  [[ 0.00000000e+00  0.00000000e+00 -2.40049661e-10]
 [ 0.00000000e+00  0.00000000e+00 -2.40049661e-10]
 [ 0.00000000e+00  0.00000000e+00  2.40045706e-10]
 [ 0.00000000e+00  0.00000000e+00  2.40045706e-10]]
stress =  [-1.32064722e-11  1.48861838e-11  7.51824992e-11  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -3.00884043877998
===============================================
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.