element(s):
['Si']
AFLOW prototype label:
A_tI8_139_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.6881', '0.57703982', '0.8213634']
model name:
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.8213634 0.8213634 0.       ]]
spacegroup =  139
cell =  [[6.6881, 0, 0], [0, 6.6881, 0], [0, 0, 3.8593]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:48:35      -36.458075         0.443935
BFGS:    1 09:48:35      -36.466001         0.435579
BFGS:    2 09:48:35      -36.506245         0.328667
BFGS:    3 09:48:35      -36.528966         0.310147
BFGS:    4 09:48:35      -36.543552         0.216138
BFGS:    5 09:48:35      -36.548306         0.140186
BFGS:    6 09:48:35      -36.549107         0.113802
BFGS:    7 09:48:35      -36.549490         0.096184
BFGS:    8 09:48:35      -36.550139         0.060161
BFGS:    9 09:48:35      -36.550749         0.040226
BFGS:   10 09:48:35      -36.551013         0.016153
BFGS:   11 09:48:35      -36.551052         0.002590
BFGS:   12 09:48:35      -36.551053         0.000388
BFGS:   13 09:48:35      -36.551053         0.000017
BFGS:   14 09:48:35      -36.551053         0.000001
BFGS:   15 09:48:35      -36.551053         0.000000
Minimization converged after 15 steps.
Maximum force component: 3.747835538442379e-09 eV/Angstrom
Maximum stress component: 3.5262147876713563e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.81983711 0.81983711 0.        ]
 [0.18016289 0.18016289 0.        ]
 [0.18016289 0.81983711 0.        ]
 [0.81983711 0.18016289 0.        ]
 [0.31983711 0.31983711 0.5       ]
 [0.68016289 0.68016289 0.5       ]
 [0.68016289 0.31983711 0.5       ]
 [0.31983711 0.68016289 0.5       ]]
cellpar =  Cell([[6.559291768894137, -2.5071193079559402e-36, 6.176424371355306e-33], [-3.6136997552218486e-37, 6.559291768894137, 4.306557677945724e-18], [1.8821072049549454e-33, 2.4339914675201577e-18, 3.9226241576627348]])
forces =  [[ 3.74783554e-09  3.74783554e-09  2.46072101e-27]
 [-3.74783554e-09 -3.74783554e-09 -2.46067266e-27]
 [-3.74783554e-09  3.74783554e-09  2.46067266e-27]
 [ 3.74783554e-09 -3.74783554e-09 -2.46072101e-27]
 [ 3.74783554e-09  3.74783554e-09  2.46067266e-27]
 [-3.74783554e-09 -3.74783554e-09 -2.46062431e-27]
 [-3.74783554e-09  3.74783554e-09  2.46062431e-27]
 [ 3.74783554e-09 -3.74783554e-09 -2.46067266e-27]]
stress =  [-3.52621479e-10 -3.52621479e-10 -2.81049650e-10 -9.82035377e-26
 -4.79056582e-34 -1.09522298e-50]
energy per atom =  -4.56888167451984
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0