element(s):
['Si']
AFLOW prototype label:
A_cI12_229_d
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.7307']
model name:
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.25 0.   0.5 ]]
spacegroup =  229
cell =  [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:31:45      -51.501197         0.078497
BFGS:    1 16:31:45      -51.501455         0.075284
BFGS:    2 16:31:45      -51.504397         0.000947
BFGS:    3 16:31:46      -51.504398         0.000011
BFGS:    4 16:31:46      -51.504398         0.000000
Minimization converged after 4 steps.
Maximum force component: 3.8973267432356544e-31 eV/Angstrom
Maximum stress component: 6.483949284776155e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[2.50000000e-01 6.30149928e-36 5.00000000e-01]
 [7.50000000e-01 7.31982156e-33 5.00000000e-01]
 [5.00000000e-01 2.50000000e-01 6.20347596e-36]
 [5.00000000e-01 7.50000000e-01 0.00000000e+00]
 [6.19485523e-36 5.00000000e-01 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [8.79661606e-36 2.50000000e-01 5.00000000e-01]
 [0.00000000e+00 7.50000000e-01 5.00000000e-01]
 [2.50000000e-01 5.00000000e-01 8.82209899e-36]
 [7.50000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 3.65470154e-33 7.50000000e-01]
 [5.00000000e-01 3.67143552e-33 2.50000000e-01]]
cellpar =  Cell([[6.715512413358272, -1.8354441112011217e-32, -8.155536713529199e-36], [-1.529538407544552e-32, 6.715512413358272, 3.3477746253408284e-21], [3.090459483755447e-34, 3.347774625242751e-21, 6.715512413358272]])
forces =  [[-8.27750813e-32  4.29838627e-54  8.62240430e-33]
 [ 8.27750813e-32  1.37958469e-32  1.29336064e-32]
 [ 6.89792344e-33 -2.48325244e-31  3.44896172e-33]
 [ 1.37958469e-32 -1.10366775e-31 -5.50193442e-53]
 [-1.11897759e-65 -1.21214493e-52 -2.43151801e-31]
 [ 3.44896172e-33  1.37958469e-32 -1.10366775e-31]
 [ 1.81070490e-32  3.31100325e-31  6.89792344e-33]
 [ 6.89792344e-33  1.10366775e-31 -5.17344258e-33]
 [-3.89732674e-31  6.89792344e-33  1.37958469e-32]
 [ 1.24162622e-31 -6.89792344e-33  6.89792344e-33]
 [-4.31120215e-33  4.81419262e-53  9.65709282e-32]
 [-2.06937703e-32  1.37958469e-32  3.44896172e-31]]
stress =  [6.48394928e-11 6.48394928e-11 6.48394928e-11 3.08932064e-28
 1.82209446e-34 1.68133122e-52]
energy per atom =  -4.292033157971092
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0