element(s):
['Se']
AFLOW prototype label:
A_cP1_221_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.8311']
model name:
Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Se']
representative atom coordinates =  [[0 0 0]]
spacegroup =  221
cell =  [[2.8311, 0, 0], [0, 2.8311, 0], [0, 0, 2.8311]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:09:22       -4.178841         7.744798
BFGS:    1 15:09:22       -3.951706         4.009042
BFGS:    2 15:09:22       -4.159121         4.095207
BFGS:    3 15:09:22       -3.808769         5.471388
BFGS:    4 15:09:22       -4.366970         1.771759
BFGS:    5 15:09:22       -4.254196         4.125968
BFGS:    6 15:09:22       -4.366053         2.000184
BFGS:    7 15:09:22       -4.313344         5.300608
BFGS:    8 15:09:22       -4.372182         0.323935
BFGS:    9 15:09:22       -4.372347         0.066540
BFGS:   10 15:09:22       -4.372354         0.000382
BFGS:   11 15:09:22       -4.372354         0.000000
BFGS:   12 15:09:22       -4.372354         0.000000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.1502009773071706e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Se']
basis =  [[0. 0. 0.]]
cellpar =  Cell([[2.869434112581535, 5.068604408711672e-34, 2.0304608264861705e-33], [9.28668944182305e-33, 2.869434112581535, -3.286481055408062e-17], [-3.138661546556232e-33, -3.286481055408063e-17, 2.8694341125815352]])
forces =  [[0. 0. 0.]]
stress =  [ 1.15020098e-13  1.15020098e-13  1.15020098e-13 -3.07130998e-31
  6.23758826e-35 -1.83806561e-51]
energy per atom =  -4.37235404107958
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0