element(s):
['Se']
AFLOW prototype label:
A_hP3_152_a
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5086', '1.120503', '0.78013909']
model name:
Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Se']
representative atom coordinates =  [[0.21986091 0.         0.33333333]]
spacegroup =  152
cell =  [[4.5086, 0, 0], [-2.2543, 3.9045621355025, 0], [0, 0, 5.0519]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:13:32       -8.650822        2.5802
BFGS:    1 15:13:32       -8.987450        2.3034
BFGS:    2 15:13:32       -9.448044        2.0262
BFGS:    3 15:13:32       -9.919762        2.2295
BFGS:    4 15:13:32      -10.402595        2.4919
BFGS:    5 15:13:32      -10.928122        2.6850
BFGS:    6 15:13:32      -11.440325        2.7772
BFGS:    7 15:13:32      -11.927428        2.7723
BFGS:    8 15:13:32      -12.013994        4.8878
BFGS:    9 15:13:32      -12.221066        4.5565
BFGS:   10 15:13:32      -12.511222        2.6294
BFGS:   11 15:13:32      -12.763837        3.3297
BFGS:   12 15:13:32      -12.800318        4.5382
BFGS:   13 15:13:32      -12.910408        1.8512
BFGS:   14 15:13:32      -12.933618        1.4253
BFGS:   15 15:13:32      -13.054244        3.1840
BFGS:   16 15:13:32      -13.087034        0.8486
BFGS:   17 15:13:32      -13.115607        0.5239
BFGS:   18 15:13:32      -13.116797        0.2866
BFGS:   19 15:13:32      -13.117059        0.0210
BFGS:   20 15:13:32      -13.117062        0.0041
BFGS:   21 15:13:32      -13.117062        0.0001
BFGS:   22 15:13:32      -13.117062        0.0000
BFGS:   23 15:13:32      -13.117062        0.0000
Minimization converged after 23 steps.
Maximum force component: 3.5941980216781655e-09 eV/Angstrom
Maximum stress component: 1.7543211165132764e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Se', 'Se', 'Se']
basis =  [[3.33333333e-01 0.00000000e+00 3.33333330e-01]
 [1.36794608e-16 3.33333333e-01 6.66666663e-01]
 [6.66666667e-01 6.66666667e-01 9.99999997e-01]]
cellpar =  Cell([[4.057992638352355, 2.4558966862182582e-17, 4.363643457885905e-38], [-2.0289963191761773, 3.5143247131833784, 2.601253854534705e-37], [5.457521899951441e-38, -4.2012561292425415e-36, 4.970005671928033]])
forces =  [[-3.59419802e-09 -2.17511583e-26 -3.86491551e-47]
 [ 1.79709901e-09 -3.11266679e-09  9.80160793e-31]
 [ 1.79709901e-09  3.11266679e-09  2.69044385e-46]]
stress =  [-1.61317355e-11 -1.61317355e-11 -1.75432112e-10  3.52503736e-46
  1.24022792e-46 -1.06805718e-27]
energy per atom =  -4.37235404107958
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_hP3_152_a, while relaxed is A_cP1_221_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.