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 14:16:48       -8.650822         2.580161
BFGS:    1 14:16:48       -8.987450         2.303425
BFGS:    2 14:16:48       -9.448044         2.026163
BFGS:    3 14:16:48       -9.919762         2.229499
BFGS:    4 14:16:48      -10.402595         2.491911
BFGS:    5 14:16:48      -10.928122         2.685026
BFGS:    6 14:16:48      -11.440325         2.777235
BFGS:    7 14:16:48      -11.927428         2.772261
BFGS:    8 14:16:48      -12.013994         4.887760
BFGS:    9 14:16:48      -12.221066         4.556526
BFGS:   10 14:16:48      -12.511222         2.629355
BFGS:   11 14:16:48      -12.763837         3.329705
BFGS:   12 14:16:48      -12.800318         4.538189
BFGS:   13 14:16:48      -12.910408         1.851212
BFGS:   14 14:16:48      -12.933618         1.425287
BFGS:   15 14:16:48      -13.054244         3.183955
BFGS:   16 14:16:48      -13.087034         0.848629
BFGS:   17 14:16:48      -13.115607         0.523912
BFGS:   18 14:16:48      -13.116797         0.286614
BFGS:   19 14:16:48      -13.117059         0.020965
BFGS:   20 14:16:48      -13.117062         0.004074
BFGS:   21 14:16:48      -13.117062         0.000074
BFGS:   22 14:16:48      -13.117062         0.000002
BFGS:   23 14:16:48      -13.117062         0.000000
Minimization converged after 23 steps.
Maximum force component: 3.5941875356443814e-09 eV/Angstrom
Maximum stress component: 1.75436839019637e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Se', 'Se', 'Se']
basis =  [[3.33333333e-01 2.63135091e-33 3.33333330e-01]
 [0.00000000e+00 3.33333333e-01 6.66666663e-01]
 [6.66666667e-01 6.66666667e-01 9.99999997e-01]]
cellpar =  Cell([[4.057992638352355, 4.718131055290967e-17, 9.749515773219547e-39], [-2.0289963191761773, 3.5143247131833775, -2.230995160289561e-37], [6.996556795494614e-39, -8.873351501891172e-36, 4.970005671928032]])
forces =  [[-3.59418754e-09 -4.17889905e-26  9.80160793e-31]
 [ 1.79709377e-09 -3.11265771e-09  1.97600531e-46]
 [ 1.79709377e-09  3.11265771e-09 -1.88965328e-46]]
stress =  [-1.61352160e-11 -1.61352160e-11 -1.75436839e-10  7.73481685e-46
  2.82139090e-46 -5.38781086e-27]
energy per atom =  -4.372354041079581
===============================================
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.