element(s):
['Si']
AFLOW prototype label:
A_cP46_223_cik
Parameter names:
['a', 'x2', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.227', '0.68367841', '0.30783925', '0.1171895']
model name:
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si']
representative atom coordinates = [[0.25 0. 0.5 ]
[0.68367841 0.68367841 0.68367841]
[0. 0.30783925 0.1171895 ]]
spacegroup = 223
cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]]
=========================================
Step Time Energy fmax
BFGS: 0 17:38:23 -210.129612 0.303636
BFGS: 1 17:38:23 -210.145105 0.296789
BFGS: 2 17:38:25 -210.185094 0.256586
BFGS: 3 17:38:25 -210.189523 0.250597
BFGS: 4 17:38:26 -210.218431 0.210094
BFGS: 5 17:38:26 -210.239942 0.171958
BFGS: 6 17:38:27 -210.259489 0.166714
BFGS: 7 17:38:27 -210.278779 0.176319
BFGS: 8 17:38:27 -210.297406 0.163785
BFGS: 9 17:38:28 -210.313565 0.125099
BFGS: 10 17:38:29 -210.323349 0.046771
BFGS: 11 17:38:29 -210.324353 0.019914
BFGS: 12 17:38:29 -210.324727 0.009324
BFGS: 13 17:38:30 -210.324746 0.004486
BFGS: 14 17:38:30 -210.324752 0.000713
BFGS: 15 17:38:30 -210.324752 0.000094
BFGS: 16 17:38:31 -210.324752 0.000017
BFGS: 17 17:38:31 -210.324752 0.000001
BFGS: 18 17:38:31 -210.324752 0.000000
BFGS: 19 17:38:32 -210.324752 0.000000
Minimization converged after 19 steps.
Maximum force component: 7.078104340777402e-09 eV/Angstrom
Maximum stress component: 1.381996232563857e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[2.50000000e-01 3.03789220e-34 5.00000000e-01]
[7.50000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 7.59473050e-35]
[5.00000000e-01 7.50000000e-01 0.00000000e+00]
[2.56101036e-34 5.00000000e-01 2.50000000e-01]
[5.01559562e-37 5.00000000e-01 7.50000000e-01]
[6.83759042e-01 6.83759042e-01 6.83759042e-01]
[3.16240958e-01 3.16240958e-01 6.83759042e-01]
[3.16240958e-01 6.83759042e-01 3.16240958e-01]
[6.83759042e-01 3.16240958e-01 3.16240958e-01]
[1.83759042e-01 1.83759042e-01 8.16240958e-01]
[8.16240958e-01 8.16240958e-01 8.16240958e-01]
[1.83759042e-01 8.16240958e-01 1.83759042e-01]
[8.16240958e-01 1.83759042e-01 1.83759042e-01]
[3.16240958e-01 3.16240958e-01 3.16240958e-01]
[6.83759042e-01 6.83759042e-01 3.16240958e-01]
[6.83759042e-01 3.16240958e-01 6.83759042e-01]
[3.16240958e-01 6.83759042e-01 6.83759042e-01]
[8.16240958e-01 8.16240958e-01 1.83759042e-01]
[1.83759042e-01 1.83759042e-01 1.83759042e-01]
[8.16240958e-01 1.83759042e-01 8.16240958e-01]
[1.83759042e-01 8.16240958e-01 8.16240958e-01]
[0.00000000e+00 3.06990098e-01 1.17450830e-01]
[1.01584141e-36 6.93009902e-01 1.17450830e-01]
[0.00000000e+00 3.06990098e-01 8.82549170e-01]
[0.00000000e+00 6.93009902e-01 8.82549170e-01]
[1.17450830e-01 3.03789220e-34 3.06990098e-01]
[1.17450830e-01 3.03789220e-34 6.93009902e-01]
[8.82549170e-01 4.55683830e-34 3.06990098e-01]
[8.82549170e-01 4.55683830e-34 6.93009902e-01]
[3.06990098e-01 1.17450830e-01 0.00000000e+00]
[6.93009902e-01 1.17450830e-01 0.00000000e+00]
[3.06990098e-01 8.82549170e-01 0.00000000e+00]
[6.93009902e-01 8.82549170e-01 0.00000000e+00]
[8.06990098e-01 5.00000000e-01 3.82549170e-01]
[1.93009902e-01 5.00000000e-01 3.82549170e-01]
[8.06990098e-01 5.00000000e-01 6.17450830e-01]
[1.93009902e-01 5.00000000e-01 6.17450830e-01]
[5.00000000e-01 6.17450830e-01 1.93009902e-01]
[5.00000000e-01 6.17450830e-01 8.06990098e-01]
[5.00000000e-01 3.82549170e-01 1.93009902e-01]
[5.00000000e-01 3.82549170e-01 8.06990098e-01]
[6.17450830e-01 8.06990098e-01 5.00000000e-01]
[6.17450830e-01 1.93009902e-01 5.00000000e-01]
[3.82549170e-01 8.06990098e-01 5.00000000e-01]
[3.82549170e-01 1.93009902e-01 5.00000000e-01]]
cellpar = Cell([[10.143506445835133, 7.712241578653105e-32, 1.4040409024658827e-31], [2.4431739548505117e-32, 10.143506445835133, 1.3992393959098403e-17], [1.1758382917540313e-31, 1.3992393959098477e-17, 10.143506445835133]])
forces = [[-2.13320642e-63 -8.33522466e-32 -1.66704493e-31]
[ 2.08380617e-32 8.33522466e-32 8.33522466e-32]
[-1.66704493e-31 1.14609339e-31 -8.33522466e-32]
[ 8.33522466e-32 1.66704493e-31 8.33522466e-32]
[-8.33522466e-32 -1.25028370e-31 4.16761233e-32]
[ 8.33522466e-32 8.33522466e-32 1.04190308e-31]
[ 1.93983409e-09 1.93983409e-09 1.93983409e-09]
[-1.93983409e-09 -1.93983409e-09 1.93983409e-09]
[-1.93983409e-09 1.93983409e-09 -1.93983409e-09]
[ 1.93983409e-09 -1.93983409e-09 -1.93983409e-09]
[ 1.93983409e-09 1.93983409e-09 -1.93983409e-09]
[-1.93983409e-09 -1.93983409e-09 -1.93983409e-09]
[ 1.93983409e-09 -1.93983409e-09 1.93983409e-09]
[-1.93983409e-09 1.93983409e-09 1.93983409e-09]
[-1.93983409e-09 -1.93983409e-09 -1.93983409e-09]
[ 1.93983409e-09 1.93983409e-09 -1.93983409e-09]
[ 1.93983409e-09 -1.93983409e-09 1.93983409e-09]
[-1.93983409e-09 1.93983409e-09 1.93983409e-09]
[-1.93983409e-09 -1.93983409e-09 1.93983409e-09]
[ 1.93983409e-09 1.93983409e-09 1.93983409e-09]
[-1.93983409e-09 1.93983409e-09 -1.93983409e-09]
[ 1.93983409e-09 -1.93983409e-09 -1.93983409e-09]
[ 4.16761233e-32 7.07810434e-09 -5.38666120e-09]
[ 4.16761232e-32 -7.07810434e-09 -5.38666120e-09]
[-1.25028370e-31 7.07810434e-09 5.38666120e-09]
[ 4.16761234e-32 -7.07810434e-09 5.38666120e-09]
[-5.38666120e-09 9.76386581e-27 7.07810434e-09]
[-5.38666120e-09 -9.76386581e-27 -7.07810434e-09]
[ 5.38666120e-09 9.76386581e-27 7.07810434e-09]
[ 5.38666120e-09 -9.76380330e-27 -7.07810434e-09]
[ 7.07810434e-09 -5.38666120e-09 -7.43071977e-27]
[-7.07810434e-09 -5.38666120e-09 -7.43067809e-27]
[ 7.07810434e-09 5.38666120e-09 7.43051139e-27]
[-7.07810434e-09 5.38666120e-09 7.43063642e-27]
[ 7.07810434e-09 7.43067809e-27 5.38666120e-09]
[-7.07810434e-09 7.43055306e-27 5.38666120e-09]
[ 7.07810434e-09 -7.43046971e-27 -5.38666120e-09]
[-7.07810434e-09 -7.43042804e-27 -5.38666120e-09]
[ 8.33522465e-32 -5.38666120e-09 -7.07810434e-09]
[ 4.16761234e-32 -5.38666120e-09 7.07810434e-09]
[-8.33522467e-32 5.38666120e-09 -7.07810434e-09]
[ 4.16761234e-32 5.38666120e-09 7.07810434e-09]
[-5.38666120e-09 7.07810434e-09 9.76392833e-27]
[-5.38666120e-09 -7.07810434e-09 -9.76371994e-27]
[ 5.38666120e-09 7.07810434e-09 9.76388665e-27]
[ 5.38666120e-09 -7.07810434e-09 -9.76384497e-27]]
stress = [-1.38199623e-10 -1.38199623e-10 -1.38199623e-10 2.57375015e-27
-3.99321769e-34 2.34017420e-50]
energy per atom = -4.572277220909487
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0