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 17:10:03       -8.323704         4.189496
BFGS:    1 17:10:03       -8.951355         4.158652
BFGS:    2 17:10:03       -9.563946         3.980250
BFGS:    3 17:10:03      -10.135154         3.595705
BFGS:    4 17:10:03      -10.628516         2.927514
BFGS:    5 17:10:03      -10.994169         1.873476
BFGS:    6 17:10:03      -11.164616         0.299190
BFGS:    7 17:10:03      -11.167907         0.072564
BFGS:    8 17:10:04      -11.168103         0.002030
BFGS:    9 17:10:04      -11.168103         0.000013
BFGS:   10 17:10:04      -11.168103         0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6681123895245758e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Se', 'Se']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.9112664939340105, -6.818161975646618e-33, 7.518636636382909e-33], [9.962390019397341e-33, 2.9112664939340105, -2.0306840808198338e-17], [2.491175955377138e-33, -2.0306840808198326e-17, 2.9112664939340105]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.66811239e-10 -1.66811239e-10 -1.66811239e-10  6.78775534e-26
 -1.21192373e-34  2.35989999e-50]
energy per atom =  -5.584051417476676
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0