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_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000
==== 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 17:03:04      -18.965463         6.033005
BFGS:    1 17:03:04      -19.858249         5.841176
BFGS:    2 17:03:04      -20.708071         5.462772
BFGS:    3 17:03:04      -21.494211         5.031146
BFGS:    4 17:03:04      -22.227206         4.790251
BFGS:    5 17:03:04      -22.946480         4.842199
BFGS:    6 17:03:04      -23.684864         4.984016
BFGS:    7 17:03:04      -24.421812         4.722907
BFGS:    8 17:03:04      -25.048726         3.401079
BFGS:    9 17:03:04      -25.355500         0.350333
BFGS:   10 17:03:04      -25.357375         0.137825
BFGS:   11 17:03:04      -25.357701         0.003164
BFGS:   12 17:03:04      -25.357701         0.000028
BFGS:   13 17:03:04      -25.357701         0.000000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.788530777000494e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.4599766911164416, 1.3136759997541334e-32, 1.1972097195706509e-32], [1.0282468766365911e-32, 2.459976691116441, 2.412587121678853e-17], [-5.713711712353217e-33, 2.4125871216788538e-17, 2.4599766911164416]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.78853078e-10 -5.78853078e-10 -5.78853078e-10 -9.59482423e-26
 -1.01842366e-33 -1.18878918e-49]
energy per atom =  -12.678850581193394
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0