element(s):
['Si']
AFLOW prototype label:
A_hP4_194_f
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8496', '1.6527431', '0.56294015']
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 0.56294015]]
spacegroup =  194
cell =  [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:32:38      -18.507976        0.4034
BFGS:    1 15:32:38      -18.510706        0.3469
BFGS:    2 15:32:38      -18.518111        0.1371
BFGS:    3 15:32:38      -18.518998        0.0896
BFGS:    4 15:32:38      -18.519587        0.0452
BFGS:    5 15:32:38      -18.519660        0.0431
BFGS:    6 15:32:38      -18.519967        0.0178
BFGS:    7 15:32:38      -18.519997        0.0070
BFGS:    8 15:32:38      -18.520000        0.0005
BFGS:    9 15:32:38      -18.520000        0.0000
BFGS:   10 15:32:38      -18.520000        0.0000
BFGS:   11 15:32:38      -18.520000        0.0000
BFGS:   12 15:32:38      -18.520000        0.0000
Minimization converged after 12 steps.
Maximum force component: 1.2572162755297709e-10 eV/Angstrom
Maximum stress component: 1.3947122491487899e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si']
basis =  [[0.33333333 0.66666667 0.5625    ]
 [0.66666666 0.33333334 0.0625    ]
 [0.66666666 0.33333334 0.4375    ]
 [0.33333333 0.66666667 0.9375    ]]
cellpar =  Cell([[3.8421072189690726, 2.429539161368576e-18, 5.06846999596435e-39], [-1.9210536094845363, 3.3273624556908, -3.0955445001411814e-37], [1.3117625705174071e-36, 4.547426503657397e-36, 6.274134815722765]])
forces =  [[ 2.21002263e-31 -1.09367757e-31 -1.25721628e-10]
 [ 7.89293797e-33 -1.36709696e-32 -1.25721628e-10]
 [-6.31435037e-32 -1.09367757e-31  1.25721628e-10]
 [ 2.93025322e-31 -7.00637191e-32  1.25721628e-10]]
stress =  [ 6.71861095e-14  6.71861095e-14  1.39471225e-12  4.92022831e-35
 -1.27831281e-33 -1.19328773e-29]
energy per atom =  -4.629999979504944
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0