element(s):
['Ga']
AFLOW prototype label:
A_mC4_15_e
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'y1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.7913', '2.9000466', '1.53656', '129.558', '0.88421875']
model name:
Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ga']
representative atom coordinates =  [[0.         0.88421875 0.25      ]]
spacegroup =  15
cell =  [[2.7913, 0, 0], [0, 8.0949, 0], [-2.7314882631561, 0, 3.306734471989]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:38:28      -10.540065         1.349317
BFGS:    1 09:38:28      -10.570108         1.318560
BFGS:    2 09:38:28      -10.639241         1.196274
BFGS:    3 09:38:29      -10.695392         1.006019
BFGS:    4 09:38:29      -10.737416         0.748228
BFGS:    5 09:38:29      -10.765125         0.580787
BFGS:    6 09:38:29      -10.781226         0.766344
BFGS:    7 09:38:29      -10.793547         0.811783
BFGS:    8 09:38:29      -10.826215         0.791075
BFGS:    9 09:38:29      -10.855476         0.697149
BFGS:   10 09:38:29      -10.879997         0.555549
BFGS:   11 09:38:29      -10.900362         0.397478
BFGS:   12 09:38:29      -10.914901         0.287197
BFGS:   13 09:38:29      -10.925856         0.276338
BFGS:   14 09:38:29      -10.935078         0.215139
BFGS:   15 09:38:29      -10.943183         0.288085
BFGS:   16 09:38:29      -10.950305         0.343492
BFGS:   17 09:38:29      -10.957651         0.365127
BFGS:   18 09:38:29      -10.964320         0.337406
BFGS:   19 09:38:29      -10.970340         0.262276
BFGS:   20 09:38:29      -10.974543         0.177425
BFGS:   21 09:38:29      -10.977698         0.109001
BFGS:   22 09:38:29      -10.979614         0.050672
BFGS:   23 09:38:29      -10.980290         0.027022
BFGS:   24 09:38:29      -10.980446         0.022122
BFGS:   25 09:38:29      -10.980472         0.021082
BFGS:   26 09:38:29      -10.980494         0.019607
BFGS:   27 09:38:29      -10.980543         0.015120
BFGS:   28 09:38:29      -10.980604         0.012291
BFGS:   29 09:38:29      -10.980651         0.007703
BFGS:   30 09:38:29      -10.980664         0.002460
BFGS:   31 09:38:29      -10.980665         0.000304
BFGS:   32 09:38:29      -10.980665         0.000020
BFGS:   33 09:38:29      -10.980665         0.000002
BFGS:   34 09:38:29      -10.980665         0.000000
BFGS:   35 09:38:29      -10.980665         0.000000
Minimization converged after 35 steps.
Maximum force component: 3.994662975403963e-09 eV/Angstrom
Maximum stress component: 3.9603509877651757e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ga', 'Ga', 'Ga', 'Ga']
basis =  [[1.00000000e+00 8.81556478e-01 2.50000000e-01]
 [5.00000000e-01 3.81556478e-01 2.50000000e-01]
 [4.81304723e-16 1.18443522e-01 7.50000000e-01]
 [5.00000000e-01 6.18443522e-01 7.50000000e-01]]
cellpar =  Cell([[2.7683482867113622, -3.923194055533942e-19, -0.026147138919457653], [-1.2788806797015972e-18, 9.157391885290698, -5.958173113089983e-18], [-2.7411801319393425, -1.7560623296581733e-18, 2.9025962044707447]])
forces =  [[-5.57893783e-28  3.99466298e-09 -2.59907297e-27]
 [-5.57893783e-28  3.99466298e-09 -2.59907297e-27]
 [ 5.57893951e-28 -3.99466298e-09  2.59909070e-27]
 [ 5.57893783e-28 -3.99466298e-09  2.59907297e-27]]
stress =  [3.96035099e-10 1.13089596e-10 2.04662795e-10 1.00713132e-26
 3.18500081e-11 1.50913219e-27]
energy per atom =  -2.7451662742371568
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_mC4_15_e, while relaxed is A_oC4_63_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.