element(s):
['As']
AFLOW prototype label:
A_tI4_139_e
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.7658', '4.1138911', '0.89042163']
model name:
Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['As']
representative atom coordinates =  [[0.         0.         0.89042163]]
spacegroup =  139
cell =  [[2.7658, 0, 0], [0, 2.7658, 0], [0, 0, 11.3782]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:10:09      -11.069059        0.7159
BFGS:    1 17:10:09      -11.089892        0.6465
BFGS:    2 17:10:09      -11.150418        0.2933
BFGS:    3 17:10:09      -11.157977        0.1649
BFGS:    4 17:10:09      -11.160300        0.1761
BFGS:    5 17:10:09      -11.171532        0.1392
BFGS:    6 17:10:09      -11.173361        0.1398
BFGS:    7 17:10:09      -11.154890        0.2743
BFGS:    8 17:10:09      -11.174800        0.0555
BFGS:    9 17:10:09      -11.175483        0.0241
BFGS:   10 17:10:09      -11.175530        0.0109
BFGS:   11 17:10:09      -11.175542        0.0008
BFGS:   12 17:10:09      -11.175543        0.0004
BFGS:   13 17:10:09      -11.175543        0.0001
BFGS:   14 17:10:09      -11.175543        0.0000
BFGS:   15 17:10:09      -11.175543        0.0000
BFGS:   16 17:10:09      -11.175543        0.0000
BFGS:   17 17:10:09      -11.175543        0.0000
Minimization converged after 17 steps.
Maximum force component: 3.8092660969990546e-11 eV/Angstrom
Maximum stress component: 2.6388445085673865e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['As', 'As', 'As', 'As']
basis =  [[0.00000000e+00 1.84541571e-32 8.90661146e-01]
 [1.04636635e-34 0.00000000e+00 1.09338854e-01]
 [5.00000000e-01 5.00000000e-01 3.90661146e-01]
 [5.00000000e-01 5.00000000e-01 6.09338854e-01]]
cellpar =  Cell([[2.6716910594904886, -2.2545902376078766e-36, 3.4696699964749054e-32], [-9.392512913083662e-37, 2.6716910594904877, -4.14094672444437e-17], [8.620580170736384e-33, -1.7832108825320822e-16, 11.366905580999997]])
forces =  [[-6.17458778e-33 -5.97594033e-28  3.80926610e-11]
 [-4.11639185e-33  5.97587858e-28 -3.80926610e-11]
 [ 2.88892026e-44 -5.97579625e-28  3.80926610e-11]
 [-3.82695805e-33  5.97579625e-28 -3.80926610e-11]]
stress =  [ 2.63884451e-12  2.63884451e-12  2.33391267e-12 -2.98220777e-27
 -2.02937345e-34  2.59307650e-49]
energy per atom =  -2.7938856619776056
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0