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 16:22:38       -3.223972        2.6373
BFGS:    1 16:22:38       -3.358304        1.6541
BFGS:    2 16:22:38       -3.426498        1.3539
BFGS:    3 16:22:38       -3.473263        1.2114
BFGS:    4 16:22:38       -3.498850        1.2346
BFGS:    5 16:22:38       -3.590225        1.4255
BFGS:    6 16:22:38       -3.677395        1.9186
BFGS:    7 16:22:38       -3.752779        3.0707
BFGS:    8 16:22:38       -3.797690        4.7297
BFGS:    9 16:22:38       -3.842932        4.1588
BFGS:   10 16:22:38       -3.874689        3.8209
BFGS:   11 16:22:38       -4.000024        1.5775
BFGS:   12 16:22:38       -4.048676        0.7041
BFGS:   13 16:22:38       -4.071590        1.2081
BFGS:   14 16:22:38       -4.077643        1.0834
BFGS:   15 16:22:38       -4.100805        0.7568
BFGS:   16 16:22:38       -4.113500        0.6149
BFGS:   17 16:22:38       -4.119545        0.1927
BFGS:   18 16:22:38       -4.120836        0.0524
BFGS:   19 16:22:38       -4.120999        0.0175
BFGS:   20 16:22:38       -4.121012        0.0034
BFGS:   21 16:22:38       -4.121012        0.0003
BFGS:   22 16:22:38       -4.121012        0.0000
BFGS:   23 16:22:38       -4.121012        0.0000
BFGS:   24 16:22:38       -4.121012        0.0000
BFGS:   25 16:22:38       -4.121012        0.0000
BFGS:   26 16:22:38       -4.121012        0.0000
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.