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 17:32:56      -36.458075         0.443935
BFGS:    1 17:32:56      -36.466001         0.435579
BFGS:    2 17:32:56      -36.506245         0.328667
BFGS:    3 17:32:56      -36.528966         0.310147
BFGS:    4 17:32:56      -36.543552         0.216138
BFGS:    5 17:32:56      -36.548306         0.140186
BFGS:    6 17:32:56      -36.549107         0.113802
BFGS:    7 17:32:56      -36.549490         0.096184
BFGS:    8 17:32:56      -36.550139         0.060161
BFGS:    9 17:32:56      -36.550749         0.040226
BFGS:   10 17:32:56      -36.551013         0.016153
BFGS:   11 17:32:56      -36.551052         0.002590
BFGS:   12 17:32:56      -36.551053         0.000388
BFGS:   13 17:32:56      -36.551053         0.000017
BFGS:   14 17:32:56      -36.551053         0.000001
BFGS:   15 17:32:56      -36.551053         0.000000
Minimization converged after 15 steps.
Maximum force component: 3.747812241106098e-09 eV/Angstrom
Maximum stress component: 3.5262275760610023e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[8.19837109e-01 8.19837109e-01 0.00000000e+00]
 [1.80162891e-01 1.80162891e-01 0.00000000e+00]
 [1.80162891e-01 8.19837109e-01 0.00000000e+00]
 [8.19837109e-01 1.80162891e-01 4.90979984e-35]
 [3.19837109e-01 3.19837109e-01 5.00000000e-01]
 [6.80162891e-01 6.80162891e-01 5.00000000e-01]
 [6.80162891e-01 3.19837109e-01 5.00000000e-01]
 [3.19837109e-01 6.80162891e-01 5.00000000e-01]]
cellpar =  Cell([[6.559291768894132, -1.89942216747084e-36, 1.5731233305783782e-33], [1.810825621783445e-37, 6.559291768894133, 3.59277000972129e-18], [2.8729888980818986e-37, 1.9431907883971564e-18, 3.9226241576627343]])
forces =  [[ 3.74781224e-09  3.74781224e-09  2.05281727e-27]
 [-3.74781224e-09 -3.74781224e-09 -2.05281727e-27]
 [-3.74781224e-09  3.74781224e-09  2.05281727e-27]
 [ 3.74781224e-09 -3.74781224e-09 -2.05281727e-27]
 [ 3.74781224e-09  3.74781224e-09  2.05281727e-27]
 [-3.74781224e-09 -3.74781224e-09 -2.05281727e-27]
 [-3.74781224e-09  3.74781224e-09  2.05281727e-27]
 [ 3.74781224e-09 -3.74781224e-09 -2.05281727e-27]]
stress =  [-3.52622758e-10 -3.52622758e-10 -2.81049844e-10 -3.91489902e-26
 -2.39528291e-34  5.91929213e-64]
energy per atom =  -4.568881674519842
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0