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 14:10:02       -7.036875         0.479167
BFGS:    1 14:10:02       -7.043170         0.379525
BFGS:    2 14:10:02       -7.053323         0.418013
BFGS:    3 14:10:02       -7.056242         0.218505
BFGS:    4 14:10:02       -7.057066         0.029567
BFGS:    5 14:10:02       -7.057088         0.003749
BFGS:    6 14:10:02       -7.057088         0.000062
BFGS:    7 14:10:02       -7.057088         0.000002
BFGS:    8 14:10:02       -7.057088         0.000000
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, -1.2741501199015962e-17, -3.561004819573471e-37], [-1.3628327400472509, 2.3604955479801464, -4.8685055245220754e-37], [4.753833251596376e-38, -1.703631667974669e-35, 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  1.55145995e-33
 -1.34360373e-33  1.37752916e-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