element(s):
['As', 'Ga']
AFLOW prototype label:
AB_oP2_25_a_b
Parameter names:
['a', 'b/a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.6788', '1.9933179', '1.0312453', '0.98390114', '0.66609886']
model name:
Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['As', 'Ga']
representative atom coordinates =  [[0.         0.         0.98390114]
 [0.         0.5        0.66609886]]
spacegroup =  25
cell =  [[2.6788, 0, 0], [0, 5.3397, 0], [0, 0, 2.7625]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:01:14       -3.223972         2.637305
BFGS:    1 12:01:14       -3.358304         1.654097
BFGS:    2 12:01:14       -3.426498         1.353931
BFGS:    3 12:01:14       -3.473263         1.211442
BFGS:    4 12:01:14       -3.498850         1.234559
BFGS:    5 12:01:14       -3.590225         1.425475
BFGS:    6 12:01:14       -3.677395         1.918604
BFGS:    7 12:01:14       -3.752779         3.070686
BFGS:    8 12:01:14       -3.797690         4.729687
BFGS:    9 12:01:14       -3.842932         4.158813
BFGS:   10 12:01:14       -3.874689         3.820903
BFGS:   11 12:01:14       -4.000024         1.577504
BFGS:   12 12:01:14       -4.048676         0.704064
BFGS:   13 12:01:14       -4.071590         1.208110
BFGS:   14 12:01:14       -4.077643         1.083360
BFGS:   15 12:01:14       -4.100805         0.756791
BFGS:   16 12:01:14       -4.113500         0.614946
BFGS:   17 12:01:14       -4.119545         0.192729
BFGS:   18 12:01:14       -4.120836         0.052378
BFGS:   19 12:01:14       -4.120999         0.017493
BFGS:   20 12:01:14       -4.121012         0.003373
BFGS:   21 12:01:14       -4.121012         0.000321
BFGS:   22 12:01:14       -4.121012         0.000028
BFGS:   23 12:01:14       -4.121012         0.000002
BFGS:   24 12:01:14       -4.121012         0.000000
BFGS:   25 12:01:14       -4.121012         0.000000
BFGS:   26 12:01:14       -4.121012         0.000000
Minimization converged after 26 steps.
Maximum force component: 4.3267957057233345e-10 eV/Angstrom
Maximum stress component: 1.3199294376661285e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['As', 'Ga']
basis =  [[0.    0.    0.825]
 [0.    0.5   0.825]]
cellpar =  Cell([2.8676809506730043, 4.840635967215921, 2.867680950593593])
forces =  [[ 0.00000000e+00  0.00000000e+00 -4.32678850e-10]
 [ 0.00000000e+00  0.00000000e+00  4.32679571e-10]]
stress =  [ 1.31992944e-10 -1.97464919e-11 -5.55897322e-11  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -2.0605062043961073
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_oP2_25_a_b, while relaxed is AB_tP2_123_a_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.