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 16:57:58      -50.482905         0.487549
BFGS:    1 16:57:59      -50.507380         0.459863
BFGS:    2 16:57:59      -50.572694         0.294552
BFGS:    3 16:57:59      -50.582425         0.288046
BFGS:    4 16:57:59      -50.640764         0.211012
BFGS:    5 16:57:59      -50.681546         0.128437
BFGS:    6 16:58:00      -50.705235         0.048169
BFGS:    7 16:58:00      -50.708090         0.030634
BFGS:    8 16:58:00      -50.708324         0.023257
BFGS:    9 16:58:00      -50.708502         0.020494
BFGS:   10 16:58:00      -50.709157         0.034309
BFGS:   11 16:58:00      -50.710122         0.042172
BFGS:   12 16:58:01      -50.711126         0.033631
BFGS:   13 16:58:01      -50.711640         0.013561
BFGS:   14 16:58:01      -50.711758         0.001380
BFGS:   15 16:58:01      -50.711760         0.000098
BFGS:   16 16:58:01      -50.711760         0.000013
BFGS:   17 16:58:02      -50.711760         0.000000
BFGS:   18 16:58:02      -50.711760         0.000000
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