element(s):
['Mo']
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:
['3.1827']
model name:
SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mo']
representative atom coordinates =  [[0 0 0]]
spacegroup =  229
cell =  [[3.1827, 0, 0], [0, 3.1827, 0], [0, 0, 3.1827]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 18:01:29      -13.682058        1.5625
BFGS:    1 18:01:29      -13.777691        1.3257
BFGS:    2 18:01:29      -13.987765        1.6898
BFGS:    3 18:01:29      -14.335171        3.0526
BFGS:    4 18:01:29      -14.911807        4.5663
BFGS:    5 18:01:29      -15.656686        5.1290
BFGS:    6 18:01:29      -16.365343        4.0038
BFGS:    7 18:01:29      -16.758087        0.8905
BFGS:    8 18:01:29      -16.769758        0.3724
BFGS:    9 18:01:29      -16.771999        0.0160
BFGS:   10 18:01:29      -16.772004        0.0003
BFGS:   11 18:01:29      -16.772004        0.0000
BFGS:   12 18:01:29      -16.772004        0.0000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.9164680423720428e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.653443205853821, 1.3539748335714655e-32, 9.246336802363384e-35], [9.526911190623924e-33, 2.65344320585382, -6.394050627403857e-17], [1.833820996755116e-33, -6.394050627403859e-17, 2.653443205853821]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [1.91646804e-13 1.91646804e-13 1.91646804e-13 1.23234870e-29
 4.52252852e-33 8.19058514e-50]
energy per atom =  -8.386001817430602
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0