element(s):
['Si']
AFLOW prototype label:
A_tI4_141_a
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:
['4.8146', '0.54949529']
model name:
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0 0 0]]
spacegroup =  141
cell =  [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:25:35      -17.024957         1.141139
BFGS:    1 16:25:35      -17.042484         1.003074
BFGS:    2 16:25:35      -17.082057         0.565396
BFGS:    3 16:25:35      -17.101532         0.350628
BFGS:    4 16:25:35      -17.106613         0.341553
BFGS:    5 16:25:35      -17.112040         0.232005
BFGS:    6 16:25:35      -17.115906         0.105964
BFGS:    7 16:25:35      -17.116449         0.018914
BFGS:    8 16:25:35      -17.116464         0.000908
BFGS:    9 16:25:35      -17.116464         0.000055
BFGS:   10 16:25:35      -17.116464         0.000002
BFGS:   11 16:25:35      -17.116464         0.000000
BFGS:   12 16:25:35      -17.116464         0.000000
Minimization converged after 12 steps.
Maximum force component: 1.1995018795128892e-31 eV/Angstrom
Maximum stress component: 2.5855002547097595e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si']
basis =  [[3.27005449e-33 0.00000000e+00 8.85927888e-33]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]]
cellpar =  Cell([[4.865757688126091, -5.0839618404581376e-37, 8.152921189476198e-41], [4.8023769657623695e-37, 4.865757688126091, 2.5259471421937486e-20], [-3.65416188587321e-39, 1.4720274971828837e-20, 2.5477279241422743]])
forces =  [[ 5.99750940e-32 -1.36081048e-52 -2.35523784e-32]
 [ 2.99875470e-32 -1.19950188e-31  9.81349100e-33]
 [ 2.99875470e-32  2.99875470e-32 -2.15896802e-32]
 [ 5.99750940e-32  1.19950188e-31 -4.71047568e-32]]
stress =  [-8.49896563e-12 -8.49896563e-12  2.58550025e-11 -3.82821915e-28
 -1.98859769e-33  2.03723052e-50]
energy per atom =  -4.279116052294702
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0