element(s):
['Mo', 'Se']
AFLOW prototype label:
AB2_hP6_194_b_f
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.333', '4.2328533', '0.63095083']
model name:
Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mo', 'Se']
representative atom coordinates =  [[0.         0.         0.25      ]
 [0.33333333 0.66666667 0.63095083]]
spacegroup =  194
cell =  [[3.333, 0, 0], [-1.6665, 2.8864626708135, 0], [0, 0, 14.1081]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:20:19      -30.985593         1.257323
BFGS:    1 15:20:19      -31.062224         1.171846
BFGS:    2 15:20:19      -31.181812         0.929707
BFGS:    3 15:20:19      -31.246387         0.696385
BFGS:    4 15:20:19      -31.292721         0.566013
BFGS:    5 15:20:19      -31.322316         0.373586
BFGS:    6 15:20:19      -31.323935         0.380600
BFGS:    7 15:20:20      -31.333040         0.297714
BFGS:    8 15:20:20      -31.295932         1.650187
BFGS:    9 15:20:20      -31.337238         0.195915
BFGS:   10 15:20:20      -31.337864         0.003035
BFGS:   11 15:20:20      -31.337865         0.000760
BFGS:   12 15:20:20      -31.337865         0.000001
BFGS:   13 15:20:20      -31.337865         0.000000
Minimization converged after 13 steps.
Maximum force component: 2.1209687218332057e-10 eV/Angstrom
Maximum stress component: 3.587382648979287e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Se', 'Se', 'Se', 'Se']
basis =  [[2.07200777e-35 0.00000000e+00 2.50000000e-01]
 [0.00000000e+00 5.51141489e-35 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 6.28725106e-01]
 [6.66666667e-01 3.33333333e-01 1.28725106e-01]
 [6.66666667e-01 3.33333333e-01 3.71274894e-01]
 [3.33333333e-01 6.66666667e-01 8.71274894e-01]]
cellpar =  Cell([[3.2226365781633235, -6.719186729679816e-18, -9.6203724307332e-37], [-1.6113182890816617, 2.7908851438543936, -1.3885011121155654e-36], [2.9504387281296574e-36, 1.0074963311366908e-35, 14.18940947946114]])
forces =  [[-8.73885378e-31  5.04537958e-31 -7.70964044e-68]
 [ 5.29627502e-31  1.83468348e-31 -2.81006246e-67]
 [-1.32406875e-31  4.58670871e-32 -2.12096872e-10]
 [ 2.11851001e-31 -1.83468348e-31 -2.12096872e-10]
 [ 7.94441253e-32  2.29335436e-31  2.12096872e-10]
 [-3.17776501e-31  1.83468348e-31  2.12096872e-10]]
stress =  [-3.58738265e-11 -3.58738265e-11 -1.14396693e-11  8.30009200e-34
  1.43761811e-33 -1.15447101e-26]
energy per atom =  -5.222977564890455
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0