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:
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000
==== 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 18:18:08 -367.687821 0.4627
BFGS: 1 18:18:08 -367.804448 0.2594
BFGS: 2 18:18:09 -367.866504 0.1531
BFGS: 3 18:18:09 -367.872632 0.1532
BFGS: 4 18:18:09 -367.888574 0.1512
BFGS: 5 18:18:09 -367.891372 0.1491
BFGS: 6 18:18:09 -367.895850 0.1433
BFGS: 7 18:18:09 -367.900400 0.1356
BFGS: 8 18:18:09 -367.906896 0.1227
BFGS: 9 18:18:09 -367.913920 0.1082
BFGS: 10 18:18:09 -367.923768 0.1040
BFGS: 11 18:18:09 -367.935390 0.1012
BFGS: 12 18:18:09 -367.947285 0.0920
BFGS: 13 18:18:10 -367.958321 0.0759
BFGS: 14 18:18:10 -367.966445 0.0551
BFGS: 15 18:18:10 -367.968676 0.0338
BFGS: 16 18:18:10 -367.969227 0.0186
BFGS: 17 18:18:11 -367.969494 0.0098
BFGS: 18 18:18:11 -367.969616 0.0081
BFGS: 19 18:18:11 -367.969774 0.0121
BFGS: 20 18:18:11 -367.969928 0.0176
BFGS: 21 18:18:11 -367.970094 0.0180
BFGS: 22 18:18:11 -367.970208 0.0122
BFGS: 23 18:18:11 -367.970258 0.0048
BFGS: 24 18:18:12 -367.970271 0.0017
BFGS: 25 18:18:12 -367.970274 0.0007
BFGS: 26 18:18:13 -367.970275 0.0002
BFGS: 27 18:18:13 -367.970275 0.0000
BFGS: 28 18:18:13 -367.970275 0.0000
BFGS: 29 18:18:14 -367.970275 0.0000
BFGS: 30 18:18:15 -367.970275 0.0000
BFGS: 31 18:18:16 -367.970275 0.0000
Minimization converged after 31 steps.
Maximum force component: 6.848929326561291e-09 eV/Angstrom
Maximum stress component: 1.289294818319426e-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 0.86749908 0.73568678]
[0.477048 0.13250092 0.73568678]
[0.477048 0.86749908 0.26431322]
[0.522952 0.13250092 0.26431322]
[0.73568678 0.522952 0.86749908]
[0.73568678 0.477048 0.13250092]
[0.26431322 0.477048 0.86749908]
[0.26431322 0.522952 0.13250092]
[0.86749908 0.73568678 0.522952 ]
[0.13250092 0.73568678 0.477048 ]
[0.86749908 0.26431322 0.477048 ]
[0.13250092 0.26431322 0.522952 ]
[0.86749908 0.522952 0.73568678]
[0.13250092 0.477048 0.73568678]
[0.86749908 0.477048 0.26431322]
[0.13250092 0.522952 0.26431322]
[0.522952 0.73568678 0.86749908]
[0.477048 0.73568678 0.13250092]
[0.477048 0.26431322 0.86749908]
[0.522952 0.26431322 0.13250092]
[0.73568678 0.86749908 0.522952 ]
[0.73568678 0.13250092 0.477048 ]
[0.26431322 0.86749908 0.477048 ]
[0.26431322 0.13250092 0.522952 ]
[0.022952 0.36749908 0.23568678]
[0.977048 0.63250092 0.23568678]
[0.977048 0.36749908 0.76431322]
[0.022952 0.63250092 0.76431322]
[0.23568678 0.022952 0.36749908]
[0.23568678 0.977048 0.63250092]
[0.76431322 0.977048 0.36749908]
[0.76431322 0.022952 0.63250092]
[0.36749908 0.23568678 0.022952 ]
[0.63250092 0.23568678 0.977048 ]
[0.36749908 0.76431322 0.977048 ]
[0.63250092 0.76431322 0.022952 ]
[0.36749908 0.022952 0.23568678]
[0.63250092 0.977048 0.23568678]
[0.36749908 0.977048 0.76431322]
[0.63250092 0.022952 0.76431322]
[0.022952 0.23568678 0.36749908]
[0.977048 0.23568678 0.63250092]
[0.977048 0.76431322 0.36749908]
[0.022952 0.76431322 0.63250092]
[0.23568678 0.36749908 0.022952 ]
[0.23568678 0.63250092 0.977048 ]
[0.76431322 0.36749908 0.977048 ]
[0.76431322 0.63250092 0.022952 ]]
cellpar = Cell([[12.426846949268848, -1.0125264056688616e-32, 5.1854489035636125e-33], [1.7098475534708073e-33, 12.426846949268848, 1.6512762647641894e-19], [-5.178805796025009e-33, 1.651276264766144e-19, 12.426846949268848]])
forces = [[ 5.10575715e-32 5.10575715e-32 5.10575715e-32]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 2.98022097e-09 2.98022097e-09 2.98022097e-09]
[-2.98022097e-09 -2.98022097e-09 2.98022097e-09]
[-2.98022097e-09 2.98022097e-09 -2.98022097e-09]
[ 2.98022097e-09 -2.98022097e-09 -2.98022097e-09]
[ 2.98022097e-09 2.98022097e-09 2.98022097e-09]
[-2.98022097e-09 -2.98022097e-09 2.98022097e-09]
[-2.98022097e-09 2.98022097e-09 -2.98022097e-09]
[ 2.98022097e-09 -2.98022097e-09 -2.98022097e-09]
[-6.84892933e-09 -6.84892933e-09 1.13860933e-09]
[ 6.84892933e-09 6.84892933e-09 1.13860933e-09]
[ 6.84892933e-09 -6.84892933e-09 -1.13860933e-09]
[-6.84892933e-09 6.84892933e-09 -1.13860933e-09]
[ 1.13860933e-09 -6.84892933e-09 -6.84892933e-09]
[ 1.13860933e-09 6.84892933e-09 6.84892933e-09]
[-1.13860933e-09 6.84892933e-09 -6.84892933e-09]
[-1.13860933e-09 -6.84892933e-09 6.84892933e-09]
[-6.84892933e-09 1.13860933e-09 -6.84892933e-09]
[ 6.84892933e-09 1.13860933e-09 6.84892933e-09]
[-6.84892933e-09 -1.13860933e-09 6.84892933e-09]
[ 6.84892933e-09 -1.13860933e-09 -6.84892933e-09]
[-6.84892933e-09 -6.84892933e-09 1.13860933e-09]
[ 6.84892933e-09 6.84892933e-09 1.13860933e-09]
[ 6.84892933e-09 -6.84892933e-09 -1.13860933e-09]
[-6.84892933e-09 6.84892933e-09 -1.13860933e-09]
[ 1.13860933e-09 -6.84892933e-09 -6.84892933e-09]
[ 1.13860933e-09 6.84892933e-09 6.84892933e-09]
[-1.13860933e-09 6.84892933e-09 -6.84892933e-09]
[-1.13860933e-09 -6.84892933e-09 6.84892933e-09]
[-6.84892933e-09 1.13860933e-09 -6.84892933e-09]
[ 6.84892933e-09 1.13860933e-09 6.84892933e-09]
[-6.84892933e-09 -1.13860933e-09 6.84892933e-09]
[ 6.84892933e-09 -1.13860933e-09 -6.84892933e-09]
[-3.00621753e-09 -5.50869330e-09 5.84013382e-09]
[ 3.00621753e-09 5.50869330e-09 5.84013382e-09]
[ 3.00621753e-09 -5.50869330e-09 -5.84013382e-09]
[-3.00621753e-09 5.50869330e-09 -5.84013382e-09]
[ 5.84013382e-09 -3.00621753e-09 -5.50869330e-09]
[ 5.84013382e-09 3.00621753e-09 5.50869330e-09]
[-5.84013382e-09 3.00621753e-09 -5.50869330e-09]
[-5.84013382e-09 -3.00621753e-09 5.50869330e-09]
[-5.50869330e-09 5.84013382e-09 -3.00621753e-09]
[ 5.50869330e-09 5.84013382e-09 3.00621753e-09]
[-5.50869330e-09 -5.84013382e-09 3.00621753e-09]
[ 5.50869330e-09 -5.84013382e-09 -3.00621753e-09]
[-5.50869330e-09 -3.00621753e-09 5.84013382e-09]
[ 5.50869330e-09 3.00621753e-09 5.84013382e-09]
[-5.50869330e-09 3.00621753e-09 -5.84013382e-09]
[ 5.50869330e-09 -3.00621753e-09 -5.84013382e-09]
[-3.00621753e-09 5.84013382e-09 -5.50869330e-09]
[ 3.00621753e-09 5.84013382e-09 5.50869330e-09]
[ 3.00621753e-09 -5.84013382e-09 -5.50869330e-09]
[-3.00621753e-09 -5.84013382e-09 5.50869330e-09]
[ 5.84013382e-09 -5.50869330e-09 -3.00621753e-09]
[ 5.84013382e-09 5.50869330e-09 3.00621753e-09]
[-5.84013382e-09 -5.50869330e-09 3.00621753e-09]
[-5.84013382e-09 5.50869330e-09 -3.00621753e-09]
[-3.00621753e-09 -5.50869330e-09 5.84013382e-09]
[ 3.00621753e-09 5.50869330e-09 5.84013382e-09]
[ 3.00621753e-09 -5.50869330e-09 -5.84013382e-09]
[-3.00621753e-09 5.50869330e-09 -5.84013382e-09]
[ 5.84013382e-09 -3.00621753e-09 -5.50869330e-09]
[ 5.84013382e-09 3.00621753e-09 5.50869330e-09]
[-5.84013382e-09 3.00621753e-09 -5.50869330e-09]
[-5.84013382e-09 -3.00621753e-09 5.50869330e-09]
[-5.50869330e-09 5.84013382e-09 -3.00621753e-09]
[ 5.50869330e-09 5.84013382e-09 3.00621753e-09]
[-5.50869330e-09 -5.84013382e-09 3.00621753e-09]
[ 5.50869330e-09 -5.84013382e-09 -3.00621753e-09]
[-5.50869330e-09 -3.00621753e-09 5.84013382e-09]
[ 5.50869330e-09 3.00621753e-09 5.84013382e-09]
[-5.50869330e-09 3.00621753e-09 -5.84013382e-09]
[ 5.50869330e-09 -3.00621753e-09 -5.84013382e-09]
[-3.00621753e-09 5.84013382e-09 -5.50869330e-09]
[ 3.00621753e-09 5.84013382e-09 5.50869330e-09]
[ 3.00621753e-09 -5.84013382e-09 -5.50869330e-09]
[-3.00621753e-09 -5.84013382e-09 5.50869330e-09]
[ 5.84013382e-09 -5.50869330e-09 -3.00621753e-09]
[ 5.84013382e-09 5.50869330e-09 3.00621753e-09]
[-5.84013382e-09 -5.50869330e-09 3.00621753e-09]
[-5.84013382e-09 5.50869330e-09 -3.00621753e-09]]
stress = [-1.28929482e-10 -1.28929482e-10 -1.28929482e-10 -3.98333160e-29
-1.92535014e-59 -2.93040621e-61]
energy per atom = -4.487442372881059
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0