element(s):
['C']
AFLOW prototype label:
A_cF16_227_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8232']
model name:
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0.125 0.125 0.125]]
spacegroup = 227
cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]]
=========================================
Step Time Energy fmax
BFGS: 0 16:42:36 -40.958385 4.9318
BFGS: 1 16:42:36 -41.682259 4.7208
BFGS: 2 16:42:36 -42.374880 4.5151
BFGS: 3 16:42:36 -43.037040 4.3146
BFGS: 4 16:42:36 -43.669514 4.1192
BFGS: 5 16:42:36 -44.273061 3.9289
BFGS: 6 16:42:36 -44.848424 3.7434
BFGS: 7 16:42:36 -45.396327 3.5627
BFGS: 8 16:42:36 -45.917480 3.3867
BFGS: 9 16:42:36 -46.412579 3.2153
BFGS: 10 16:42:36 -46.882301 3.0484
BFGS: 11 16:42:36 -47.327312 2.8858
BFGS: 12 16:42:36 -47.748260 2.7275
BFGS: 13 16:42:36 -48.145780 2.5734
BFGS: 14 16:42:37 -48.520495 2.4234
BFGS: 15 16:42:37 -48.873011 2.2774
BFGS: 16 16:42:37 -49.203922 2.1354
BFGS: 17 16:42:37 -49.513808 1.9971
BFGS: 18 16:42:37 -49.803410 1.8726
BFGS: 19 16:42:37 -50.076848 1.7687
BFGS: 20 16:42:37 -50.332636 1.6371
BFGS: 21 16:42:37 -50.566547 1.4768
BFGS: 22 16:42:37 -50.774216 1.2871
BFGS: 23 16:42:37 -50.951184 1.0674
BFGS: 24 16:42:37 -51.092933 0.8175
BFGS: 25 16:42:37 -51.194935 0.5375
BFGS: 26 16:42:37 -51.252687 0.2276
BFGS: 27 16:42:37 -51.264337 0.0187
BFGS: 28 16:42:38 -51.264413 0.0005
BFGS: 29 16:42:38 -51.264413 0.0000
BFGS: 30 16:42:38 -51.264413 0.0000
Minimization converged after 30 steps.
Maximum force component: 1.4598980387244436e-30 eV/Angstrom
Maximum stress component: 9.979744335771311e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.125 0.125 0.125]
[0.875 0.375 0.625]
[0.375 0.625 0.875]
[0.625 0.875 0.375]
[0.375 0.875 0.625]
[0.875 0.625 0.375]
[0.625 0.375 0.875]
[0.125 0.625 0.625]
[0.875 0.875 0.125]
[0.375 0.125 0.375]
[0.375 0.375 0.125]
[0.875 0.125 0.875]
[0.625 0.125 0.625]
[0.125 0.875 0.875]
[0.125 0.375 0.375]
[0.625 0.625 0.125]]
cellpar = Cell([[5.22533823546651, -2.9352311369945174e-33, -2.938067399640522e-34], [-1.820654175568671e-33, 5.22533823546651, 1.0655266871579789e-17], [3.034430039477128e-34, 1.0655266871579785e-17, 5.22533823546651]])
forces = [[ 7.72887197e-31 -6.01134487e-31 -8.58763552e-32]
[-1.71752710e-31 -8.58763552e-32 8.58763552e-32]
[ 4.29381776e-32 4.10596323e-31 -5.21967222e-31]
[ 1.71752710e-31 1.37402168e-30 9.44639907e-31]
[-5.25992676e-31 4.18647232e-31 -6.44072664e-32]
[-7.72887197e-31 -8.58763552e-31 3.43505421e-31]
[ 7.72887197e-31 -7.72887197e-31 -5.15258131e-31]
[ 1.07345444e-31 -6.22603575e-31 -1.55650894e-31]
[-3.43505421e-31 -1.71752710e-31 8.58763552e-32]
[ 4.29381776e-31 -2.57629066e-31 -2.57629066e-31]
[-8.58763552e-32 -8.58763552e-32 -2.57629066e-31]
[-1.45989804e-30 6.87010842e-31 -3.43505421e-31]
[ 2.57629066e-31 -6.01134487e-31 -2.57629066e-31]
[ 7.24581747e-32 -1.44916349e-30 -2.03956344e-31]
[ 1.71752710e-31 7.72887197e-31 6.87010842e-31]
[ 1.71752710e-31 -8.58763552e-31 -6.01134487e-31]]
stress = [ 9.97974434e-12 9.97974434e-12 9.97974434e-12 -1.22116326e-30
3.00954184e-34 2.87889832e-52]
energy per atom = -3.2040257969201944
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0