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 16:20:46      -29.467164       12.9146
BFGS:    1 16:20:46      -31.232814       13.6946
BFGS:    2 16:20:46      -33.030720       14.4761
BFGS:    3 16:20:46      -34.857836       15.2588
BFGS:    4 16:20:46      -36.706703       16.0122
BFGS:    5 16:20:46      -38.567575       16.7060
BFGS:    6 16:20:46      -40.436033       17.3540
BFGS:    7 16:20:46      -42.305394       17.8757
BFGS:    8 16:20:46      -44.164001       18.2576
BFGS:    9 16:20:46      -45.995086       18.4483
BFGS:   10 16:20:46      -47.785795       18.3670
BFGS:   11 16:20:46      -49.540652       17.9171
BFGS:   12 16:20:46      -51.297541       17.0189
BFGS:   13 16:20:46      -53.099556       15.4784
BFGS:   14 16:20:46      -54.958311       13.0816
BFGS:   15 16:20:46      -56.482038       10.3599
BFGS:   16 16:20:46      -57.588798        7.2353
BFGS:   17 16:20:46      -58.226505        2.9793
BFGS:   18 16:20:46      -58.318575        0.7921
BFGS:   19 16:20:46      -58.325821        0.1635
BFGS:   20 16:20:46      -58.325961        0.1045
BFGS:   21 16:20:46      -58.326043        0.0194
BFGS:   22 16:20:46      -58.326045        0.0007
BFGS:   23 16:20:46      -58.326045        0.0001
BFGS:   24 16:20:46      -58.326045        0.0000
BFGS:   25 16:20:46      -58.326045        0.0000
BFGS:   26 16:20:46      -58.326045        0.0000
BFGS:   27 16:20:46      -58.326045        0.0000
Minimization converged after 27 steps.
Maximum force component: 7.125255793369312e-10 eV/Angstrom
Maximum stress component: 1.6384845739922773e-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, 4.012893922789526, 2.321357545373738])
forces =  [[ 0.00000000e+00  0.00000000e+00 -7.12525579e-10]
 [ 0.00000000e+00  0.00000000e+00 -7.12525579e-10]
 [ 0.00000000e+00  0.00000000e+00  7.12524505e-10]
 [ 0.00000000e+00  0.00000000e+00  7.12524505e-10]]
stress =  [ 1.63848457e-10 -1.22889536e-10  9.86564000e-11  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -14.581511300380658
===============================================
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.