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 16:21:09      -11.069059         0.715877
BFGS:    1 16:21:09      -11.089892         0.646502
BFGS:    2 16:21:09      -11.150418         0.293251
BFGS:    3 16:21:09      -11.157977         0.164886
BFGS:    4 16:21:09      -11.160300         0.176058
BFGS:    5 16:21:09      -11.171532         0.139250
BFGS:    6 16:21:09      -11.173361         0.139796
BFGS:    7 16:21:09      -11.154890         0.274340
BFGS:    8 16:21:09      -11.174800         0.055503
BFGS:    9 16:21:09      -11.175483         0.024066
BFGS:   10 16:21:09      -11.175530         0.010870
BFGS:   11 16:21:09      -11.175542         0.000755
BFGS:   12 16:21:09      -11.175543         0.000386
BFGS:   13 16:21:09      -11.175543         0.000058
BFGS:   14 16:21:09      -11.175543         0.000031
BFGS:   15 16:21:09      -11.175543         0.000000
BFGS:   16 16:21:09      -11.175543         0.000000
BFGS:   17 16:21:09      -11.175543         0.000000
Minimization converged after 17 steps.
Maximum force component: 3.809327853154799e-11 eV/Angstrom
Maximum stress component: 2.6387500946550706e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['As', 'As', 'As', 'As']
basis =  [[6.06555085e-36 0.00000000e+00 8.90661146e-01]
 [0.00000000e+00 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([[2.671691059490488, 2.7633866258214696e-36, 2.601760494667605e-32], [-2.9574954540652125e-36, 2.671691059490488, -3.746356792537569e-17], [-3.925848673606053e-32, -1.6430813079651322e-16, 11.366905581]])
forces =  [[-1.23491756e-32 -5.50644934e-28  3.80932785e-11]
 [ 2.05819593e-32  5.50636701e-28 -3.80932785e-11]
 [-1.44073715e-32 -5.50644934e-28  3.80932785e-11]
 [ 1.90377098e-32  5.50642876e-28 -3.80932785e-11]]
stress =  [ 2.63875009e-12  2.63875009e-12  2.33396184e-12  3.59742606e-27
 -1.36800449e-43 -1.97720443e-58]
energy per atom =  -2.7938856619776047
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0