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 16:15:34      -13.682058         1.562521
BFGS:    1 16:15:34      -13.777691         1.325655
BFGS:    2 16:15:34      -13.987765         1.689838
BFGS:    3 16:15:34      -14.335171         3.052647
BFGS:    4 16:15:34      -14.911807         4.566286
BFGS:    5 16:15:34      -15.656686         5.129021
BFGS:    6 16:15:34      -16.365343         4.003791
BFGS:    7 16:15:34      -16.758087         0.890548
BFGS:    8 16:15:34      -16.769758         0.372440
BFGS:    9 16:15:34      -16.771999         0.016031
BFGS:   10 16:15:34      -16.772004         0.000258
BFGS:   11 16:15:34      -16.772004         0.000000
BFGS:   12 16:15:34      -16.772004         0.000000
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