element(s):
['Si']
AFLOW prototype label:
A_cI82_217_acgh
Parameter names:
['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523']
model name:
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0.10872638 0.10872638 0.10872638]
[0.06793782 0.06793782 0.29127613]
[0.52299621 0.86892608 0.73626523]]
spacegroup = 217
cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]]
=========================================
Step Time Energy fmax
BFGS: 0 17:21:26 -367.687822 0.462740
BFGS: 1 17:21:27 -367.804450 0.259416
BFGS: 2 17:21:28 -367.866505 0.153126
BFGS: 3 17:21:29 -367.872633 0.153200
BFGS: 4 17:21:30 -367.888575 0.151204
BFGS: 5 17:21:32 -367.891374 0.149056
BFGS: 6 17:21:32 -367.895852 0.143288
BFGS: 7 17:21:33 -367.900401 0.135562
BFGS: 8 17:21:35 -367.906897 0.122686
BFGS: 9 17:21:37 -367.913922 0.108232
BFGS: 10 17:21:39 -367.923770 0.103965
BFGS: 11 17:21:41 -367.935391 0.101207
BFGS: 12 17:21:42 -367.947286 0.092001
BFGS: 13 17:21:43 -367.958322 0.075878
BFGS: 14 17:21:44 -367.966447 0.055067
BFGS: 15 17:21:44 -367.968677 0.033824
BFGS: 16 17:21:45 -367.969229 0.018631
BFGS: 17 17:21:46 -367.969495 0.009799
BFGS: 18 17:21:47 -367.969618 0.008096
BFGS: 19 17:21:47 -367.969775 0.012121
BFGS: 20 17:21:47 -367.969930 0.017587
BFGS: 21 17:21:48 -367.970095 0.018000
BFGS: 22 17:21:48 -367.970209 0.012170
BFGS: 23 17:21:48 -367.970259 0.004832
BFGS: 24 17:21:48 -367.970273 0.001674
BFGS: 25 17:21:48 -367.970276 0.000712
BFGS: 26 17:21:49 -367.970276 0.000185
BFGS: 27 17:21:49 -367.970276 0.000033
BFGS: 28 17:21:50 -367.970276 0.000006
BFGS: 29 17:21:50 -367.970276 0.000001
BFGS: 30 17:21:51 -367.970276 0.000000
BFGS: 31 17:21:51 -367.970276 0.000000
Minimization converged after 31 steps.
Maximum force component: 6.849099865166231e-09 eV/Angstrom
Maximum stress component: 1.289393458859165e-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', '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 = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0.10824819 0.10824819 0.10824819]
[0.89175181 0.89175181 0.10824819]
[0.89175181 0.10824819 0.89175181]
[0.10824819 0.89175181 0.89175181]
[0.60824819 0.60824819 0.60824819]
[0.39175181 0.39175181 0.60824819]
[0.39175181 0.60824819 0.39175181]
[0.60824819 0.39175181 0.39175181]
[0.06751559 0.06751559 0.29058355]
[0.93248441 0.93248441 0.29058355]
[0.93248441 0.06751559 0.70941645]
[0.06751559 0.93248441 0.70941645]
[0.29058355 0.06751559 0.06751559]
[0.29058355 0.93248441 0.93248441]
[0.70941645 0.93248441 0.06751559]
[0.70941645 0.06751559 0.93248441]
[0.06751559 0.29058355 0.06751559]
[0.93248441 0.29058355 0.93248441]
[0.06751559 0.70941645 0.93248441]
[0.93248441 0.70941645 0.06751559]
[0.56751559 0.56751559 0.79058355]
[0.43248441 0.43248441 0.79058355]
[0.43248441 0.56751559 0.20941645]
[0.56751559 0.43248441 0.20941645]
[0.79058355 0.56751559 0.56751559]
[0.79058355 0.43248441 0.43248441]
[0.20941645 0.43248441 0.56751559]
[0.20941645 0.56751559 0.43248441]
[0.56751559 0.79058355 0.56751559]
[0.43248441 0.79058355 0.43248441]
[0.56751559 0.20941645 0.43248441]
[0.43248441 0.20941645 0.56751559]
[0.522952 0.86749907 0.73568678]
[0.477048 0.13250093 0.73568678]
[0.477048 0.86749907 0.26431322]
[0.522952 0.13250093 0.26431322]
[0.73568678 0.522952 0.86749907]
[0.73568678 0.477048 0.13250093]
[0.26431322 0.477048 0.86749907]
[0.26431322 0.522952 0.13250093]
[0.86749907 0.73568678 0.522952 ]
[0.13250093 0.73568678 0.477048 ]
[0.86749907 0.26431322 0.477048 ]
[0.13250093 0.26431322 0.522952 ]
[0.86749907 0.522952 0.73568678]
[0.13250093 0.477048 0.73568678]
[0.86749907 0.477048 0.26431322]
[0.13250093 0.522952 0.26431322]
[0.522952 0.73568678 0.86749907]
[0.477048 0.73568678 0.13250093]
[0.477048 0.26431322 0.86749907]
[0.522952 0.26431322 0.13250093]
[0.73568678 0.86749907 0.522952 ]
[0.73568678 0.13250093 0.477048 ]
[0.26431322 0.86749907 0.477048 ]
[0.26431322 0.13250093 0.522952 ]
[0.022952 0.36749907 0.23568678]
[0.977048 0.63250093 0.23568678]
[0.977048 0.36749907 0.76431322]
[0.022952 0.63250093 0.76431322]
[0.23568678 0.022952 0.36749907]
[0.23568678 0.977048 0.63250093]
[0.76431322 0.977048 0.36749907]
[0.76431322 0.022952 0.63250093]
[0.36749907 0.23568678 0.022952 ]
[0.63250093 0.23568678 0.977048 ]
[0.36749907 0.76431322 0.977048 ]
[0.63250093 0.76431322 0.022952 ]
[0.36749907 0.022952 0.23568678]
[0.63250093 0.977048 0.23568678]
[0.36749907 0.977048 0.76431322]
[0.63250093 0.022952 0.76431322]
[0.022952 0.23568678 0.36749907]
[0.977048 0.23568678 0.63250093]
[0.977048 0.76431322 0.36749907]
[0.022952 0.76431322 0.63250093]
[0.23568678 0.36749907 0.022952 ]
[0.23568678 0.63250093 0.977048 ]
[0.76431322 0.36749907 0.977048 ]
[0.76431322 0.63250093 0.022952 ]]
cellpar = Cell([[12.426846879729954, 4.728030117376916e-33, -2.6919709958809247e-32], [8.171012921246855e-32, 12.426846879729954, -9.392454428686427e-18], [2.8732606636889136e-33, -9.392454428686279e-18, 12.426846879729954]])
forces = [[-2.04230285e-31 -2.04230285e-31 -2.04230285e-31]
[-1.02115142e-31 -1.02115142e-31 -1.02115142e-31]
[ 2.98034309e-09 2.98034309e-09 2.98034309e-09]
[-2.98034309e-09 -2.98034309e-09 2.98034309e-09]
[-2.98034309e-09 2.98034309e-09 -2.98034309e-09]
[ 2.98034309e-09 -2.98034309e-09 -2.98034309e-09]
[ 2.98034309e-09 2.98034309e-09 2.98034309e-09]
[-2.98034309e-09 -2.98034309e-09 2.98034309e-09]
[-2.98034309e-09 2.98034309e-09 -2.98034309e-09]
[ 2.98034309e-09 -2.98034309e-09 -2.98034309e-09]
[-6.84909987e-09 -6.84909987e-09 1.13851050e-09]
[ 6.84909987e-09 6.84909987e-09 1.13851050e-09]
[ 6.84909987e-09 -6.84909987e-09 -1.13851050e-09]
[-6.84909987e-09 6.84909987e-09 -1.13851050e-09]
[ 1.13851050e-09 -6.84909987e-09 -6.84909987e-09]
[ 1.13851050e-09 6.84909987e-09 6.84909987e-09]
[-1.13851050e-09 6.84909987e-09 -6.84909987e-09]
[-1.13851050e-09 -6.84909987e-09 6.84909987e-09]
[-6.84909987e-09 1.13851050e-09 -6.84909987e-09]
[ 6.84909987e-09 1.13851050e-09 6.84909987e-09]
[-6.84909987e-09 -1.13851050e-09 6.84909987e-09]
[ 6.84909987e-09 -1.13851050e-09 -6.84909987e-09]
[-6.84909987e-09 -6.84909987e-09 1.13851050e-09]
[ 6.84909987e-09 6.84909987e-09 1.13851050e-09]
[ 6.84909987e-09 -6.84909987e-09 -1.13851050e-09]
[-6.84909987e-09 6.84909987e-09 -1.13851050e-09]
[ 1.13851050e-09 -6.84909987e-09 -6.84909987e-09]
[ 1.13851050e-09 6.84909987e-09 6.84909987e-09]
[-1.13851050e-09 6.84909987e-09 -6.84909987e-09]
[-1.13851050e-09 -6.84909987e-09 6.84909987e-09]
[-6.84909987e-09 1.13851050e-09 -6.84909987e-09]
[ 6.84909987e-09 1.13851050e-09 6.84909987e-09]
[-6.84909987e-09 -1.13851050e-09 6.84909987e-09]
[ 6.84909987e-09 -1.13851050e-09 -6.84909987e-09]
[-3.00625726e-09 -5.50875880e-09 5.84004849e-09]
[ 3.00625726e-09 5.50875880e-09 5.84004849e-09]
[ 3.00625726e-09 -5.50875880e-09 -5.84004849e-09]
[-3.00625726e-09 5.50875880e-09 -5.84004849e-09]
[ 5.84004849e-09 -3.00625726e-09 -5.50875880e-09]
[ 5.84004849e-09 3.00625726e-09 5.50875880e-09]
[-5.84004849e-09 3.00625726e-09 -5.50875880e-09]
[-5.84004849e-09 -3.00625726e-09 5.50875880e-09]
[-5.50875880e-09 5.84004849e-09 -3.00625726e-09]
[ 5.50875880e-09 5.84004849e-09 3.00625726e-09]
[-5.50875880e-09 -5.84004849e-09 3.00625726e-09]
[ 5.50875880e-09 -5.84004849e-09 -3.00625726e-09]
[-5.50875880e-09 -3.00625726e-09 5.84004849e-09]
[ 5.50875880e-09 3.00625726e-09 5.84004849e-09]
[-5.50875880e-09 3.00625726e-09 -5.84004849e-09]
[ 5.50875880e-09 -3.00625726e-09 -5.84004849e-09]
[-3.00625726e-09 5.84004849e-09 -5.50875880e-09]
[ 3.00625726e-09 5.84004849e-09 5.50875880e-09]
[ 3.00625726e-09 -5.84004849e-09 -5.50875880e-09]
[-3.00625726e-09 -5.84004849e-09 5.50875880e-09]
[ 5.84004849e-09 -5.50875880e-09 -3.00625726e-09]
[ 5.84004849e-09 5.50875880e-09 3.00625726e-09]
[-5.84004849e-09 -5.50875880e-09 3.00625726e-09]
[-5.84004849e-09 5.50875880e-09 -3.00625726e-09]
[-3.00625726e-09 -5.50875880e-09 5.84004849e-09]
[ 3.00625726e-09 5.50875880e-09 5.84004849e-09]
[ 3.00625726e-09 -5.50875880e-09 -5.84004849e-09]
[-3.00625726e-09 5.50875880e-09 -5.84004849e-09]
[ 5.84004849e-09 -3.00625726e-09 -5.50875880e-09]
[ 5.84004849e-09 3.00625726e-09 5.50875880e-09]
[-5.84004849e-09 3.00625726e-09 -5.50875880e-09]
[-5.84004849e-09 -3.00625726e-09 5.50875880e-09]
[-5.50875880e-09 5.84004849e-09 -3.00625726e-09]
[ 5.50875880e-09 5.84004849e-09 3.00625726e-09]
[-5.50875880e-09 -5.84004849e-09 3.00625726e-09]
[ 5.50875880e-09 -5.84004849e-09 -3.00625726e-09]
[-5.50875880e-09 -3.00625726e-09 5.84004849e-09]
[ 5.50875880e-09 3.00625726e-09 5.84004849e-09]
[-5.50875880e-09 3.00625726e-09 -5.84004849e-09]
[ 5.50875880e-09 -3.00625726e-09 -5.84004849e-09]
[-3.00625726e-09 5.84004849e-09 -5.50875880e-09]
[ 3.00625726e-09 5.84004849e-09 5.50875880e-09]
[ 3.00625726e-09 -5.84004849e-09 -5.50875880e-09]
[-3.00625726e-09 -5.84004849e-09 5.50875880e-09]
[ 5.84004849e-09 -5.50875880e-09 -3.00625726e-09]
[ 5.84004849e-09 5.50875880e-09 3.00625726e-09]
[-5.84004849e-09 -5.50875880e-09 3.00625726e-09]
[-5.84004849e-09 5.50875880e-09 -3.00625726e-09]]
stress = [-1.28939346e-10 -1.28939346e-10 -1.28939346e-10 6.50272822e-28
-1.70277508e-33 1.80027183e-50]
energy per atom = -4.487442390319869
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0