element(s):
['C']
AFLOW prototype label:
A_mC16_12_4i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651']
model name:
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0.05728759 0. 0.12044965]
[0.55821602 0. 0.34635385]
[0.21432191 0. 0.94076119]
[0.72866635 0. 0.41465349]]
spacegroup = 12
cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]]
=========================================
Step Time Energy fmax
BFGS: 0 16:15:23 -110.859286 2.9110
BFGS: 1 16:15:23 -111.014455 2.8099
BFGS: 2 16:15:23 -111.160237 0.4976
BFGS: 3 16:15:23 -111.167827 0.4765
BFGS: 4 16:15:23 -111.184783 0.4136
BFGS: 5 16:15:23 -111.212268 0.4001
BFGS: 6 16:15:23 -111.234285 0.3914
BFGS: 7 16:15:23 -111.249592 0.2524
BFGS: 8 16:15:23 -111.254387 0.0815
BFGS: 9 16:15:23 -111.254862 0.0807
BFGS: 10 16:15:23 -111.255515 0.0705
BFGS: 11 16:15:23 -111.256286 0.1046
BFGS: 12 16:15:23 -111.257869 0.1395
BFGS: 13 16:15:23 -111.259259 0.1087
BFGS: 14 16:15:23 -111.259873 0.0378
BFGS: 15 16:15:23 -111.259962 0.0167
BFGS: 16 16:15:23 -111.259971 0.0149
BFGS: 17 16:15:23 -111.259980 0.0128
BFGS: 18 16:15:23 -111.260001 0.0083
BFGS: 19 16:15:23 -111.260023 0.0080
BFGS: 20 16:15:23 -111.260037 0.0039
BFGS: 21 16:15:23 -111.260040 0.0008
BFGS: 22 16:15:23 -111.260040 0.0003
BFGS: 23 16:15:23 -111.260040 0.0003
BFGS: 24 16:15:23 -111.260040 0.0002
BFGS: 25 16:15:23 -111.260040 0.0002
BFGS: 26 16:15:23 -111.260040 0.0002
BFGS: 27 16:15:23 -111.260040 0.0001
BFGS: 28 16:15:23 -111.260040 0.0000
BFGS: 29 16:15:23 -111.260040 0.0000
BFGS: 30 16:15:23 -111.260040 0.0000
BFGS: 31 16:15:23 -111.260040 0.0000
BFGS: 32 16:15:23 -111.260040 0.0000
BFGS: 33 16:15:23 -111.260040 0.0000
BFGS: 34 16:15:23 -111.260040 0.0000
Minimization converged after 34 steps.
Maximum force component: 4.3295097784668e-09 eV/Angstrom
Maximum stress component: 4.799132786388431e-11 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 = [[5.55171742e-02 0.00000000e+00 1.16549612e-01]
[9.44482826e-01 7.42128603e-34 8.83450388e-01]
[5.55517174e-01 5.00000000e-01 1.16549612e-01]
[4.44482826e-01 5.00000000e-01 8.83450388e-01]
[5.56973735e-01 0.00000000e+00 3.47015729e-01]
[4.43026265e-01 1.60205540e-34 6.52984271e-01]
[5.69737352e-02 5.00000000e-01 3.47015729e-01]
[9.43026265e-01 5.00000000e-01 6.52984271e-01]
[2.15649792e-01 0.00000000e+00 9.44625098e-01]
[7.84350208e-01 9.98339669e-35 5.53749018e-02]
[7.15649792e-01 5.00000000e-01 9.44625098e-01]
[2.84350208e-01 5.00000000e-01 5.53749018e-02]
[7.29155098e-01 0.00000000e+00 4.20563437e-01]
[2.70844902e-01 0.00000000e+00 5.79436563e-01]
[2.29155098e-01 5.00000000e-01 4.20563437e-01]
[7.70844902e-01 5.00000000e-01 5.79436563e-01]]
cellpar = Cell([[9.226450972674023, 2.8822516712237458e-18, 0.10200071368327096], [7.996271391723622e-19, 2.554594015664337, 2.736084657779849e-20], [0.5552466639493129, 2.187406109689939e-19, 4.14009288810617]])
forces = [[-1.11357451e-12 2.71448397e-29 2.53117124e-09]
[ 1.11357451e-12 -2.73809982e-29 -2.53117124e-09]
[-1.11357451e-12 2.71290958e-29 2.53117124e-09]
[ 1.11357451e-12 -2.73809982e-29 -2.53117124e-09]
[-3.12876468e-09 -9.84267578e-28 -6.15950374e-10]
[ 3.12876468e-09 9.84267578e-28 6.15950374e-10]
[-3.12876468e-09 -9.84267578e-28 -6.15950374e-10]
[ 3.12876468e-09 9.84267578e-28 6.15950374e-10]
[-3.51036065e-09 -1.04874732e-27 4.32950978e-09]
[ 3.51036065e-09 1.04862137e-27 -4.32950978e-09]
[-3.51036065e-09 -1.04874732e-27 4.32950978e-09]
[ 3.51036065e-09 1.04874732e-27 -4.32950978e-09]
[-3.98303883e-10 -1.32125675e-28 -7.07239142e-10]
[ 3.98303883e-10 1.32125675e-28 7.07239142e-10]
[-3.98303883e-10 -1.32125675e-28 -7.07239142e-10]
[ 3.98303883e-10 1.32125675e-28 7.07239142e-10]]
stress = [-3.47984001e-11 4.79913279e-11 -3.26271371e-11 1.50752752e-29
-4.76089207e-11 1.24079280e-29]
energy per atom = -6.95375248725368
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0