element(s):
['As', 'Ga']
AFLOW prototype label:
AB_cP16_205_c_c
Parameter names:
['a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.0281', '0.14318501', '0.34443472']
model name:
Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['As', 'Ga']
representative atom coordinates =  [[0.14318501 0.14318501 0.14318501]
 [0.34443472 0.34443472 0.34443472]]
spacegroup =  205
cell =  [[7.0281, 0, 0], [0, 7.0281, 0], [0, 0, 7.0281]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:40:42      -50.482905        0.4875
BFGS:    1 14:40:42      -50.507380        0.4599
BFGS:    2 14:40:42      -50.572694        0.2946
BFGS:    3 14:40:42      -50.582425        0.2880
BFGS:    4 14:40:42      -50.640764        0.2110
BFGS:    5 14:40:42      -50.681546        0.1284
BFGS:    6 14:40:42      -50.705235        0.0482
BFGS:    7 14:40:42      -50.708090        0.0306
BFGS:    8 14:40:42      -50.708324        0.0233
BFGS:    9 14:40:42      -50.708502        0.0205
BFGS:   10 14:40:42      -50.709157        0.0343
BFGS:   11 14:40:42      -50.710122        0.0422
BFGS:   12 14:40:42      -50.711126        0.0336
BFGS:   13 14:40:42      -50.711640        0.0136
BFGS:   14 14:40:42      -50.711758        0.0014
BFGS:   15 14:40:42      -50.711760        0.0001
BFGS:   16 14:40:42      -50.711760        0.0000
BFGS:   17 14:40:42      -50.711760        0.0000
BFGS:   18 14:40:42      -50.711760        0.0000
Minimization converged after 18 steps.
Maximum force component: 5.028173190367031e-09 eV/Angstrom
Maximum stress component: 4.173159616351023e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['As', 'As', 'As', 'As', 'As', 'As', 'As', 'As', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga']
basis =  [[0.14927021 0.14927021 0.14927021]
 [0.35072979 0.85072979 0.64927021]
 [0.85072979 0.64927021 0.35072979]
 [0.64927021 0.35072979 0.85072979]
 [0.85072979 0.85072979 0.85072979]
 [0.64927021 0.14927021 0.35072979]
 [0.14927021 0.35072979 0.64927021]
 [0.35072979 0.64927021 0.14927021]
 [0.34855232 0.34855232 0.34855232]
 [0.15144768 0.65144768 0.84855232]
 [0.65144768 0.84855232 0.15144768]
 [0.84855232 0.15144768 0.65144768]
 [0.65144768 0.65144768 0.65144768]
 [0.84855232 0.34855232 0.15144768]
 [0.34855232 0.15144768 0.84855232]
 [0.15144768 0.84855232 0.34855232]]
cellpar =  Cell([[6.93577451823887, -3.1385156713915857e-37, 0.0], [1.5700414577670498e-36, 6.93577451823887, 0.0], [0.0, 0.0, 6.93577451823887]])
forces =  [[ 5.02817319e-09  5.02817319e-09  5.02817319e-09]
 [-5.02817319e-09 -5.02817319e-09  5.02817319e-09]
 [-5.02817319e-09  5.02817319e-09 -5.02817319e-09]
 [ 5.02817319e-09 -5.02817319e-09 -5.02817319e-09]
 [-5.02817319e-09 -5.02817319e-09 -5.02817319e-09]
 [ 5.02817319e-09  5.02817319e-09 -5.02817319e-09]
 [ 5.02817319e-09 -5.02817319e-09  5.02817319e-09]
 [-5.02817319e-09  5.02817319e-09  5.02817319e-09]
 [-3.11524182e-09 -3.11524182e-09 -3.11524182e-09]
 [ 3.11524182e-09  3.11524182e-09 -3.11524182e-09]
 [ 3.11524182e-09 -3.11524182e-09  3.11524182e-09]
 [-3.11524182e-09  3.11524182e-09  3.11524182e-09]
 [ 3.11524182e-09  3.11524182e-09  3.11524182e-09]
 [-3.11524182e-09 -3.11524182e-09  3.11524182e-09]
 [-3.11524182e-09  3.11524182e-09 -3.11524182e-09]
 [ 3.11524182e-09 -3.11524182e-09 -3.11524182e-09]]
stress =  [-4.17315962e-11 -4.17315962e-11 -4.17315962e-11  0.00000000e+00
  0.00000000e+00  6.83280868e-34]
energy per atom =  -3.1694850078598225
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0