element(s):
['C']
AFLOW prototype label:
A_oP16_62_4c
Parameter names:
['a', 'b/a', 'c/a', '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:
['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299']
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 = [[0.80509054 0.25 0.07436885]
[0.18951676 0.25 0.70009446]
[0.5207376 0.25 0.90843723]
[0.46345886 0.25 0.56850299]]
spacegroup = 62
cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]]
=========================================
Step Time Energy fmax
BFGS: 0 16:10:29 -110.804756 3.050230
BFGS: 1 16:10:29 -110.994684 2.980581
BFGS: 2 16:10:29 -111.157937 0.511300
BFGS: 3 16:10:29 -111.181289 0.479525
BFGS: 4 16:10:29 -111.245176 0.362027
BFGS: 5 16:10:29 -111.271304 0.280785
BFGS: 6 16:10:29 -111.279640 0.198786
BFGS: 7 16:10:29 -111.282601 0.173287
BFGS: 8 16:10:29 -111.284883 0.150983
BFGS: 9 16:10:29 -111.288304 0.147870
BFGS: 10 16:10:29 -111.292101 0.138218
BFGS: 11 16:10:29 -111.294149 0.063743
BFGS: 12 16:10:29 -111.294554 0.013096
BFGS: 13 16:10:30 -111.294582 0.005852
BFGS: 14 16:10:30 -111.294584 0.004722
BFGS: 15 16:10:30 -111.294585 0.004139
BFGS: 16 16:10:30 -111.294587 0.003286
BFGS: 17 16:10:30 -111.294589 0.003344
BFGS: 18 16:10:30 -111.294592 0.003124
BFGS: 19 16:10:30 -111.294593 0.001355
BFGS: 20 16:10:30 -111.294593 0.000328
BFGS: 21 16:10:30 -111.294593 0.000279
BFGS: 22 16:10:30 -111.294593 0.000261
BFGS: 23 16:10:30 -111.294593 0.000203
BFGS: 24 16:10:30 -111.294593 0.000117
BFGS: 25 16:10:30 -111.294593 0.000079
BFGS: 26 16:10:30 -111.294593 0.000028
BFGS: 27 16:10:30 -111.294593 0.000004
BFGS: 28 16:10:30 -111.294593 0.000000
BFGS: 29 16:10:30 -111.294593 0.000000
BFGS: 30 16:10:30 -111.294593 0.000000
Minimization converged after 30 steps.
Maximum force component: 2.0705575309865054e-09 eV/Angstrom
Maximum stress component: 5.419808544232288e-10 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 = [[0.80434883 0.25 0.05632229]
[0.69565117 0.75 0.55632229]
[0.19565117 0.75 0.94367771]
[0.30434883 0.25 0.44367771]
[0.19176991 0.25 0.71280353]
[0.30823009 0.75 0.21280353]
[0.80823009 0.75 0.28719647]
[0.69176991 0.25 0.78719647]
[0.52063543 0.25 0.91376891]
[0.97936457 0.75 0.41376891]
[0.47936457 0.75 0.08623109]
[0.02063543 0.25 0.58623109]
[0.46526968 0.25 0.56611127]
[0.03473032 0.75 0.06611127]
[0.53473032 0.75 0.43388873]
[0.96526968 0.25 0.93388873]]
cellpar = Cell([[9.120721449937875, -5.039898434100126e-36, 0.0], [1.2646895979318635e-36, 2.554479558546658, 0.0], [0.0, 0.0, 4.1769574801381735]])
forces = [[-2.59772981e-10 1.25945566e-31 1.52365182e-09]
[ 2.59772981e-10 -8.65875767e-32 1.52365182e-09]
[ 2.59772981e-10 -1.43544504e-46 -1.52365182e-09]
[-2.59772981e-10 1.43544504e-46 -1.52365182e-09]
[-3.92269411e-11 -5.03782264e-31 3.25408381e-10]
[ 3.92269411e-11 -7.55673396e-31 3.25408381e-10]
[ 3.92269411e-11 6.61214222e-31 -3.25408381e-10]
[-3.92269411e-11 -5.03782264e-31 -3.25408381e-10]
[ 3.11916833e-10 5.03782264e-31 -9.89360954e-11]
[-3.11916833e-10 2.51891132e-31 -9.89360954e-11]
[-3.11916833e-10 -5.03782264e-31 9.89360954e-11]
[ 3.11916833e-10 -2.51891132e-31 9.89360954e-11]
[-2.07055753e-09 2.51891132e-31 3.59846070e-10]
[ 2.07055753e-09 -7.55673396e-31 3.59846070e-10]
[ 2.07055753e-09 1.25945566e-30 -3.59846070e-10]
[-2.07055753e-09 1.25945566e-30 -3.59846070e-10]]
stress = [-3.84376119e-10 -3.36579853e-11 -5.41980854e-10 0.00000000e+00
0.00000000e+00 1.88992494e-46]
energy per atom = -6.955912047503853
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0