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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 14:42:13      -29.467164        12.914607
BFGS:    1 14:42:13      -31.232814        13.694551
BFGS:    2 14:42:13      -33.030720        14.476064
BFGS:    3 14:42:13      -34.857836        15.258758
BFGS:    4 14:42:13      -36.706703        16.012161
BFGS:    5 14:42:13      -38.567575        16.706007
BFGS:    6 14:42:13      -40.436033        17.354021
BFGS:    7 14:42:13      -42.305394        17.875680
BFGS:    8 14:42:13      -44.164001        18.257571
BFGS:    9 14:42:13      -45.995086        18.448339
BFGS:   10 14:42:13      -47.785795        18.366965
BFGS:   11 14:42:13      -49.540652        17.917138
BFGS:   12 14:42:13      -51.297541        17.018943
BFGS:   13 14:42:13      -53.099556        15.478443
BFGS:   14 14:42:13      -54.958311        13.081595
BFGS:   15 14:42:13      -56.482038        10.359854
BFGS:   16 14:42:13      -57.588798         7.235343
BFGS:   17 14:42:13      -58.226505         2.979297
BFGS:   18 14:42:13      -58.318575         0.792111
BFGS:   19 14:42:13      -58.325821         0.163532
BFGS:   20 14:42:14      -58.325961         0.104481
BFGS:   21 14:42:14      -58.326043         0.019400
BFGS:   22 14:42:14      -58.326045         0.000741
BFGS:   23 14:42:14      -58.326045         0.000108
BFGS:   24 14:42:14      -58.326045         0.000005
BFGS:   25 14:42:14      -58.326045         0.000000
BFGS:   26 14:42:14      -58.326045         0.000000
BFGS:   27 14:42:14      -58.326045         0.000000
Minimization converged after 27 steps.
Maximum force component: 7.125251928188567e-10 eV/Angstrom
Maximum stress component: 1.6385142198626528e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['As', 'As', 'Ga', 'Ga']
basis =  [[0.     0.     0.9625]
 [0.5    0.5    0.4625]
 [0.     0.5    0.4625]
 [0.5    0.     0.9625]]
cellpar =  Cell([4.534771483044772, 4.012893922789525, 2.321357545373738])
forces =  [[ 0.00000000e+00  0.00000000e+00 -7.12525193e-10]
 [ 0.00000000e+00  0.00000000e+00 -7.12525193e-10]
 [ 0.00000000e+00  0.00000000e+00  7.12524032e-10]
 [ 0.00000000e+00  0.00000000e+00  7.12524032e-10]]
stress =  [ 1.63851422e-10 -1.22893965e-10  9.86573409e-11  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -14.581511300380656
===============================================
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_oI4_71_a_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.