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_1988T3_Si__MO_186459956893_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 16:31:17 -367.700998 0.463618
BFGS: 1 16:31:18 -367.818312 0.261540
BFGS: 2 16:31:18 -367.882031 0.153393
BFGS: 3 16:31:18 -367.888158 0.153472
BFGS: 4 16:31:19 -367.903802 0.151539
BFGS: 5 16:31:19 -367.906869 0.149319
BFGS: 6 16:31:19 -367.910980 0.144139
BFGS: 7 16:31:20 -367.915399 0.136787
BFGS: 8 16:31:20 -367.921933 0.124020
BFGS: 9 16:31:20 -367.929077 0.109291
BFGS: 10 16:31:21 -367.938596 0.104841
BFGS: 11 16:31:21 -367.950156 0.101811
BFGS: 12 16:31:21 -367.962043 0.091381
BFGS: 13 16:31:22 -367.973251 0.074566
BFGS: 14 16:31:22 -367.981779 0.055173
BFGS: 15 16:31:22 -367.984401 0.033736
BFGS: 16 16:31:23 -367.984954 0.019593
BFGS: 17 16:31:24 -367.985242 0.010237
BFGS: 18 16:31:24 -367.985371 0.008551
BFGS: 19 16:31:25 -367.985542 0.012619
BFGS: 20 16:31:25 -367.985700 0.018260
BFGS: 21 16:31:26 -367.985873 0.018717
BFGS: 22 16:31:26 -367.985994 0.012667
BFGS: 23 16:31:26 -367.986049 0.004961
BFGS: 24 16:31:27 -367.986063 0.001848
BFGS: 25 16:31:27 -367.986066 0.000727
BFGS: 26 16:31:27 -367.986066 0.000215
BFGS: 27 16:31:27 -367.986066 0.000038
BFGS: 28 16:31:28 -367.986066 0.000008
BFGS: 29 16:31:28 -367.986066 0.000001
BFGS: 30 16:31:28 -367.986066 0.000000
BFGS: 31 16:31:29 -367.986066 0.000000
BFGS: 32 16:31:29 -367.986066 0.000000
Minimization converged after 32 steps.
Maximum force component: 1.4054090299661884e-09 eV/Angstrom
Maximum stress component: 3.833862165907902e-11 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 ]
[0.10824584 0.10824584 0.10824584]
[0.89175416 0.89175416 0.10824584]
[0.89175416 0.10824584 0.89175416]
[0.10824584 0.89175416 0.89175416]
[0.60824584 0.60824584 0.60824584]
[0.39175416 0.39175416 0.60824584]
[0.39175416 0.60824584 0.39175416]
[0.60824584 0.39175416 0.39175416]
[0.06751506 0.06751506 0.2905803 ]
[0.93248494 0.93248494 0.2905803 ]
[0.93248494 0.06751506 0.7094197 ]
[0.06751506 0.93248494 0.7094197 ]
[0.2905803 0.06751506 0.06751506]
[0.2905803 0.93248494 0.93248494]
[0.7094197 0.93248494 0.06751506]
[0.7094197 0.06751506 0.93248494]
[0.06751506 0.2905803 0.06751506]
[0.93248494 0.2905803 0.93248494]
[0.06751506 0.7094197 0.93248494]
[0.93248494 0.7094197 0.06751506]
[0.56751506 0.56751506 0.7905803 ]
[0.43248494 0.43248494 0.7905803 ]
[0.43248494 0.56751506 0.2094197 ]
[0.56751506 0.43248494 0.2094197 ]
[0.7905803 0.56751506 0.56751506]
[0.7905803 0.43248494 0.43248494]
[0.2094197 0.43248494 0.56751506]
[0.2094197 0.56751506 0.43248494]
[0.56751506 0.7905803 0.56751506]
[0.43248494 0.7905803 0.43248494]
[0.56751506 0.2094197 0.43248494]
[0.43248494 0.2094197 0.56751506]
[0.52294988 0.86748085 0.73569085]
[0.47705012 0.13251915 0.73569085]
[0.47705012 0.86748085 0.26430915]
[0.52294988 0.13251915 0.26430915]
[0.73569085 0.52294988 0.86748085]
[0.73569085 0.47705012 0.13251915]
[0.26430915 0.47705012 0.86748085]
[0.26430915 0.52294988 0.13251915]
[0.86748085 0.73569085 0.52294988]
[0.13251915 0.73569085 0.47705012]
[0.86748085 0.26430915 0.47705012]
[0.13251915 0.26430915 0.52294988]
[0.86748085 0.52294988 0.73569085]
[0.13251915 0.47705012 0.73569085]
[0.86748085 0.47705012 0.26430915]
[0.13251915 0.52294988 0.26430915]
[0.52294988 0.73569085 0.86748085]
[0.47705012 0.73569085 0.13251915]
[0.47705012 0.26430915 0.86748085]
[0.52294988 0.26430915 0.13251915]
[0.73569085 0.86748085 0.52294988]
[0.73569085 0.13251915 0.47705012]
[0.26430915 0.86748085 0.47705012]
[0.26430915 0.13251915 0.52294988]
[0.02294988 0.36748085 0.23569085]
[0.97705012 0.63251915 0.23569085]
[0.97705012 0.36748085 0.76430915]
[0.02294988 0.63251915 0.76430915]
[0.23569085 0.02294988 0.36748085]
[0.23569085 0.97705012 0.63251915]
[0.76430915 0.97705012 0.36748085]
[0.76430915 0.02294988 0.63251915]
[0.36748085 0.23569085 0.02294988]
[0.63251915 0.23569085 0.97705012]
[0.36748085 0.76430915 0.97705012]
[0.63251915 0.76430915 0.02294988]
[0.36748085 0.02294988 0.23569085]
[0.63251915 0.97705012 0.23569085]
[0.36748085 0.97705012 0.76430915]
[0.63251915 0.02294988 0.76430915]
[0.02294988 0.23569085 0.36748085]
[0.97705012 0.23569085 0.63251915]
[0.97705012 0.76430915 0.36748085]
[0.02294988 0.76430915 0.63251915]
[0.23569085 0.36748085 0.02294988]
[0.23569085 0.63251915 0.97705012]
[0.76430915 0.36748085 0.97705012]
[0.76430915 0.63251915 0.02294988]]
cellpar = Cell([[12.426741964127617, -4.44262376151027e-33, -8.033761632797779e-33], [7.131665923183249e-32, 12.426741964127617, 3.159951212737647e-18], [-1.5034911060462428e-32, 3.1599512127378074e-18, 12.426741964127617]])
forces = [[-2.04228561e-31 -2.04228561e-31 -2.04228561e-31]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 9.12924669e-10 9.12924669e-10 9.12924669e-10]
[-9.12924669e-10 -9.12924669e-10 9.12924669e-10]
[-9.12924669e-10 9.12924669e-10 -9.12924669e-10]
[ 9.12924669e-10 -9.12924669e-10 -9.12924669e-10]
[ 9.12924669e-10 9.12924669e-10 9.12924669e-10]
[-9.12924669e-10 -9.12924669e-10 9.12924669e-10]
[-9.12924669e-10 9.12924669e-10 -9.12924669e-10]
[ 9.12924669e-10 -9.12924669e-10 -9.12924669e-10]
[-1.40540903e-09 -1.40540903e-09 7.60328514e-10]
[ 1.40540903e-09 1.40540903e-09 7.60328514e-10]
[ 1.40540903e-09 -1.40540903e-09 -7.60328514e-10]
[-1.40540903e-09 1.40540903e-09 -7.60328514e-10]
[ 7.60328514e-10 -1.40540903e-09 -1.40540903e-09]
[ 7.60328514e-10 1.40540903e-09 1.40540903e-09]
[-7.60328514e-10 1.40540903e-09 -1.40540903e-09]
[-7.60328514e-10 -1.40540903e-09 1.40540903e-09]
[-1.40540903e-09 7.60328514e-10 -1.40540903e-09]
[ 1.40540903e-09 7.60328514e-10 1.40540903e-09]
[-1.40540903e-09 -7.60328514e-10 1.40540903e-09]
[ 1.40540903e-09 -7.60328514e-10 -1.40540903e-09]
[-1.40540903e-09 -1.40540903e-09 7.60328514e-10]
[ 1.40540903e-09 1.40540903e-09 7.60328514e-10]
[ 1.40540903e-09 -1.40540903e-09 -7.60328514e-10]
[-1.40540903e-09 1.40540903e-09 -7.60328514e-10]
[ 7.60328514e-10 -1.40540903e-09 -1.40540903e-09]
[ 7.60328514e-10 1.40540903e-09 1.40540903e-09]
[-7.60328514e-10 1.40540903e-09 -1.40540903e-09]
[-7.60328514e-10 -1.40540903e-09 1.40540903e-09]
[-1.40540903e-09 7.60328514e-10 -1.40540903e-09]
[ 1.40540903e-09 7.60328514e-10 1.40540903e-09]
[-1.40540903e-09 -7.60328514e-10 1.40540903e-09]
[ 1.40540903e-09 -7.60328514e-10 -1.40540903e-09]
[-3.55605954e-10 -1.34462488e-09 7.92321632e-10]
[ 3.55605954e-10 1.34462488e-09 7.92321632e-10]
[ 3.55605954e-10 -1.34462488e-09 -7.92321632e-10]
[-3.55605954e-10 1.34462488e-09 -7.92321632e-10]
[ 7.92321632e-10 -3.55605954e-10 -1.34462488e-09]
[ 7.92321632e-10 3.55605954e-10 1.34462488e-09]
[-7.92321632e-10 3.55605954e-10 -1.34462488e-09]
[-7.92321632e-10 -3.55605954e-10 1.34462488e-09]
[-1.34462488e-09 7.92321632e-10 -3.55605954e-10]
[ 1.34462488e-09 7.92321632e-10 3.55605954e-10]
[-1.34462488e-09 -7.92321632e-10 3.55605954e-10]
[ 1.34462488e-09 -7.92321632e-10 -3.55605954e-10]
[-1.34462488e-09 -3.55605954e-10 7.92321632e-10]
[ 1.34462488e-09 3.55605954e-10 7.92321632e-10]
[-1.34462488e-09 3.55605954e-10 -7.92321632e-10]
[ 1.34462488e-09 -3.55605954e-10 -7.92321632e-10]
[-3.55605954e-10 7.92321632e-10 -1.34462488e-09]
[ 3.55605954e-10 7.92321632e-10 1.34462488e-09]
[ 3.55605954e-10 -7.92321632e-10 -1.34462488e-09]
[-3.55605954e-10 -7.92321632e-10 1.34462488e-09]
[ 7.92321632e-10 -1.34462488e-09 -3.55605954e-10]
[ 7.92321632e-10 1.34462488e-09 3.55605954e-10]
[-7.92321632e-10 -1.34462488e-09 3.55605954e-10]
[-7.92321632e-10 1.34462488e-09 -3.55605954e-10]
[-3.55605954e-10 -1.34462488e-09 7.92321632e-10]
[ 3.55605954e-10 1.34462488e-09 7.92321632e-10]
[ 3.55605954e-10 -1.34462488e-09 -7.92321632e-10]
[-3.55605954e-10 1.34462488e-09 -7.92321632e-10]
[ 7.92321632e-10 -3.55605954e-10 -1.34462488e-09]
[ 7.92321632e-10 3.55605954e-10 1.34462488e-09]
[-7.92321632e-10 3.55605954e-10 -1.34462488e-09]
[-7.92321632e-10 -3.55605954e-10 1.34462488e-09]
[-1.34462488e-09 7.92321632e-10 -3.55605954e-10]
[ 1.34462488e-09 7.92321632e-10 3.55605954e-10]
[-1.34462488e-09 -7.92321632e-10 3.55605954e-10]
[ 1.34462488e-09 -7.92321632e-10 -3.55605954e-10]
[-1.34462488e-09 -3.55605954e-10 7.92321632e-10]
[ 1.34462488e-09 3.55605954e-10 7.92321632e-10]
[-1.34462488e-09 3.55605954e-10 -7.92321632e-10]
[ 1.34462488e-09 -3.55605954e-10 -7.92321632e-10]
[-3.55605954e-10 7.92321632e-10 -1.34462488e-09]
[ 3.55605954e-10 7.92321632e-10 1.34462488e-09]
[ 3.55605954e-10 -7.92321632e-10 -1.34462488e-09]
[-3.55605954e-10 -7.92321632e-10 1.34462488e-09]
[ 7.92321632e-10 -1.34462488e-09 -3.55605954e-10]
[ 7.92321632e-10 1.34462488e-09 3.55605954e-10]
[-7.92321632e-10 -1.34462488e-09 3.55605954e-10]
[-7.92321632e-10 1.34462488e-09 -3.55605954e-10]]
stress = [-3.83386217e-11 -3.83386217e-11 -3.83386217e-11 -4.89872929e-27
-4.25700957e-34 -6.09191584e-50]
energy per atom = -4.487634953045196
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0