element(s):
['C']
AFLOW prototype label:
A_hP12_194_bc2f
Parameter names:
['a', 'c/a', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4678', '13.950077', '0.86916696', '0.13083843']
model name:
Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.25 ]
[0.33333333 0.66666667 0.25 ]
[0.33333333 0.66666667 0.86916696]
[0.33333333 0.66666667 0.13083843]]
spacegroup = 194
cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]]
=========================================
Step Time Energy fmax
BFGS: 0 16:47:55 44.817380 19.688145
BFGS: 1 16:47:55 42.877106 19.119798
BFGS: 2 16:47:55 40.992915 18.566319
BFGS: 3 16:47:55 39.163323 18.027317
BFGS: 4 16:47:55 -60.185723 4.399205
BFGS: 5 16:47:55 -60.326256 4.296238
BFGS: 6 16:47:55 -60.742259 3.982964
BFGS: 7 16:47:55 -61.132662 3.676747
BFGS: 8 16:47:55 -61.505341 3.374073
BFGS: 9 16:47:55 -61.871728 3.069567
BFGS: 10 16:47:55 -62.241128 2.758476
BFGS: 11 16:47:55 -62.614951 2.439385
BFGS: 12 16:47:55 -62.990589 2.112516
BFGS: 13 16:47:55 -63.363626 1.778708
BFGS: 14 16:47:55 -63.727827 1.899595
BFGS: 15 16:47:55 -64.075237 1.944924
BFGS: 16 16:47:55 -64.396418 1.906435
BFGS: 17 16:47:55 -64.680755 1.778189
BFGS: 18 16:47:55 -64.916761 1.555847
BFGS: 19 16:47:55 -65.092243 1.235384
BFGS: 20 16:47:55 -65.194031 0.808196
BFGS: 21 16:47:55 -65.216166 0.756921
BFGS: 22 16:47:55 -65.224288 0.767699
BFGS: 23 16:47:55 -65.342009 0.774653
BFGS: 24 16:47:55 -65.412265 0.697261
BFGS: 25 16:47:55 -65.469257 0.582613
BFGS: 26 16:47:55 -65.516106 0.446238
BFGS: 27 16:47:55 -65.550957 0.295369
BFGS: 28 16:47:55 -65.571618 0.133773
BFGS: 29 16:47:55 -65.576774 0.003523
BFGS: 30 16:47:55 -65.576780 0.001335
BFGS: 31 16:47:55 -65.576780 0.000224
BFGS: 32 16:47:55 -65.576780 0.000005
BFGS: 33 16:47:55 -65.576780 0.000000
BFGS: 34 16:47:55 -65.576780 0.000000
Minimization converged after 34 steps.
Maximum force component: 1.7778824619105184e-09 eV/Angstrom
Maximum stress component: 1.61123457994169e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[1.12410944e-34 2.38893313e-35 2.50000000e-01]
[6.27018094e-35 0.00000000e+00 7.50000000e-01]
[3.33333333e-01 6.66666667e-01 2.50000000e-01]
[6.66666667e-01 3.33333333e-01 7.50000000e-01]
[3.33333333e-01 6.66666667e-01 8.75807023e-01]
[6.66666667e-01 3.33333333e-01 3.75807023e-01]
[6.66666667e-01 3.33333333e-01 1.24192977e-01]
[3.33333333e-01 6.66666667e-01 6.24192977e-01]
[3.33333333e-01 6.66666667e-01 1.37478493e-01]
[6.66666667e-01 3.33333333e-01 6.37478493e-01]
[6.66666667e-01 3.33333333e-01 8.62521507e-01]
[3.33333333e-01 6.66666667e-01 3.62521507e-01]]
cellpar = Cell([[2.602122223464345, 2.061504727361536e-17, -2.088941112529233e-24], [-1.3010611117321724, 2.2535039492721727, -4.177882225048207e-24], [-2.7749380826262016e-23, -8.010556244935317e-23, 34.61671338618535]])
forces = [[ 1.88165312e-30 -1.48141764e-30 1.92253131e-54]
[-1.53953437e-30 1.48141764e-30 -2.19717864e-54]
[ 6.84237498e-31 -5.92567055e-31 8.23941988e-55]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.02493106e-30 -1.18924826e-30 1.77788246e-09]
[-2.82390486e-30 1.32916173e-30 1.77788246e-09]
[-1.36704981e-30 1.78181531e-30 -1.77788246e-09]
[ 2.22519705e-30 -1.47730349e-30 -1.77788246e-09]
[ 3.40693567e-31 -4.11414684e-33 1.77788205e-09]
[-1.72484557e-31 1.47730349e-30 1.77788205e-09]
[ 1.42518227e-33 -5.88452908e-31 -1.77788205e-09]
[ 9.42251741e-31 -1.62544525e-30 -1.77788205e-09]]
stress = [ 1.05791451e-12 1.05791451e-12 -1.61123458e-11 -1.56811883e-30
-5.36206189e-31 -5.73303944e-28]
energy per atom = -5.464731706769008
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0