element(s):
['Si']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.6864', '1.708383']
model name:
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:08:35       -7.036875        0.4792
BFGS:    1 15:08:35       -7.043170        0.3795
BFGS:    2 15:08:35       -7.053323        0.4180
BFGS:    3 15:08:35       -7.056242        0.2185
BFGS:    4 15:08:35       -7.057066        0.0296
BFGS:    5 15:08:35       -7.057088        0.0037
BFGS:    6 15:08:35       -7.057088        0.0001
BFGS:    7 15:08:35       -7.057088        0.0000
BFGS:    8 15:08:35       -7.057088        0.0000
Minimization converged after 8 steps.
Maximum force component: 1.4750428422032722e-31 eV/Angstrom
Maximum stress component: 5.141522201835469e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[2.7256654800945017, -1.2741499797309259e-17, -3.5207666970085443e-36], [-1.3628327400472509, 2.3604955479801464, 1.8395199308897488e-36], [1.4907209292922584e-36, -9.216121631228527e-36, 4.487613466275196]])
forces =  [[ 8.95904557e-32 -7.75876106e-32 -1.47504284e-31]
 [-8.95904557e-32  9.69845133e-32  1.47504284e-31]]
stress =  [-5.14152220e-10 -5.14152220e-10 -3.89171373e-10  2.32718992e-33
 -1.34360373e-33  1.55629636e-25]
energy per atom =  -3.5285440749123462
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0