element(s):
['Se']
AFLOW prototype label:
A_cI2_229_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.4406']
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 =  229
cell =  [[3.4406, 0, 0], [0, 3.4406, 0], [0, 0, 3.4406]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 18:09:07       -8.323704        4.1895
BFGS:    1 18:09:07       -8.951355        4.1587
BFGS:    2 18:09:07       -9.563946        3.9802
BFGS:    3 18:09:07      -10.135154        3.5957
BFGS:    4 18:09:07      -10.628516        2.9275
BFGS:    5 18:09:07      -10.994169        1.8735
BFGS:    6 18:09:08      -11.164616        0.2992
BFGS:    7 18:09:08      -11.167907        0.0726
BFGS:    8 18:09:08      -11.168103        0.0020
BFGS:    9 18:09:08      -11.168103        0.0000
BFGS:   10 18:09:08      -11.168103        0.0000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6681158991352824e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Se', 'Se']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.91126649393401, -6.004222403652485e-33, -1.2635218327663506e-33], [-3.068811253316934e-33, 2.91126649393401, 2.6844577203668608e-18], [-4.754485480935358e-33, 2.6844577203668616e-18, 2.91126649393401]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.66811590e-10 -1.66811590e-10 -1.66811590e-10  8.72857878e-27
  6.05961865e-34 -2.35785466e-50]
energy per atom =  -5.584051417476675
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0