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 16:22:02       -8.323704         4.189496
BFGS:    1 16:22:02       -8.951355         4.158652
BFGS:    2 16:22:02       -9.563946         3.980250
BFGS:    3 16:22:02      -10.135154         3.595705
BFGS:    4 16:22:02      -10.628516         2.927514
BFGS:    5 16:22:02      -10.994169         1.873476
BFGS:    6 16:22:02      -11.164616         0.299190
BFGS:    7 16:22:02      -11.167907         0.072564
BFGS:    8 16:22:02      -11.168103         0.002030
BFGS:    9 16:22:02      -11.168103         0.000013
BFGS:   10 16:22:02      -11.168103         0.000000
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