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_PurjaPunMishin_2017_Si__SM_184524061456_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 16:34:05      -52.343423         0.121654
BFGS:    1 16:34:05      -52.344044         0.116572
BFGS:    2 16:34:05      -52.350924         0.002238
BFGS:    3 16:34:05      -52.350926         0.000040
BFGS:    4 16:34:06      -52.350926         0.000000
BFGS:    5 16:34:06      -52.350926         0.000000
Minimization converged after 5 steps.
Maximum force component: 1.4331158611266908e-30 eV/Angstrom
Maximum stress component: 2.7274279610764597e-15 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 0.00000000e+00 5.00000000e-01]
 [7.50000000e-01 7.32332560e-33 5.00000000e-01]
 [5.00000000e-01 2.50000000e-01 4.48623230e-37]
 [5.00000000e-01 7.50000000e-01 1.79449292e-36]
 [4.12484871e-38 5.00000000e-01 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [0.00000000e+00 2.50000000e-01 5.00000000e-01]
 [1.83670992e-40 7.50000000e-01 5.00000000e-01]
 [2.50000000e-01 5.00000000e-01 0.00000000e+00]
 [7.50000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 3.66256005e-33 7.50000000e-01]
 [5.00000000e-01 3.66256005e-33 2.50000000e-01]]
cellpar =  Cell([[6.707779131891122, 3.1738209311817006e-32, 8.303751432349018e-34], [1.3782594760403764e-32, 6.707779131891122, -8.376752084741082e-20], [4.628553709816371e-33, -8.376752084751021e-20, 6.707779131891122]])
forces =  [[-2.48039284e-31 -6.88998010e-33 -1.72249503e-33]
 [ 2.36843066e-31 -6.88998010e-33 -2.41149304e-32]
 [ 8.61247513e-34 -1.28153630e-30 -1.37799602e-32]
 [-4.30623756e-33  1.12995674e-30  2.06699403e-32]
 [ 9.88889706e-64 -1.78969165e-50  1.43311586e-30]
 [-2.06699403e-32 -2.41149304e-32 -8.56941275e-31]
 [-6.88998010e-33  9.74932184e-31  2.16012326e-32]
 [-1.14622586e-63 -5.51198408e-31 -1.98086928e-32]
 [-3.30719045e-31 -6.88998010e-33 -2.75599204e-32]
 [-6.08901991e-31 -1.37799602e-32  1.72085735e-52]
 [-5.16748508e-33 -1.59609519e-50  1.27809131e-30]
 [-2.06699403e-32 -2.75599204e-32 -6.20098209e-31]]
stress =  [-2.72742796e-15 -2.72742796e-15 -2.72742796e-15 -6.24821856e-32
 -3.65259641e-34 -1.10718678e-50]
energy per atom =  -4.362577204815422
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0