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:
Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000
==== 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 15:22:54 -112.756207 3.050296
BFGS: 1 15:22:54 -113.136491 1.252172
BFGS: 2 15:22:54 -113.199294 0.453976
BFGS: 3 15:22:54 -113.206905 0.429865
BFGS: 4 15:22:54 -113.221537 0.362613
BFGS: 5 15:22:54 -113.247707 0.469498
BFGS: 6 15:22:54 -113.267367 0.408751
BFGS: 7 15:22:54 -113.277621 0.139600
BFGS: 8 15:22:54 -113.278771 0.093854
BFGS: 9 15:22:54 -113.279256 0.086630
BFGS: 10 15:22:54 -113.279771 0.075495
BFGS: 11 15:22:54 -113.280734 0.081130
BFGS: 12 15:22:54 -113.281726 0.066475
BFGS: 13 15:22:54 -113.282341 0.031479
BFGS: 14 15:22:55 -113.282489 0.016619
BFGS: 15 15:22:55 -113.282510 0.012777
BFGS: 16 15:22:55 -113.282516 0.010462
BFGS: 17 15:22:55 -113.282526 0.009255
BFGS: 18 15:22:55 -113.282540 0.009978
BFGS: 19 15:22:55 -113.282556 0.009617
BFGS: 20 15:22:55 -113.282565 0.004877
BFGS: 21 15:22:55 -113.282567 0.001107
BFGS: 22 15:22:55 -113.282568 0.000461
BFGS: 23 15:22:55 -113.282568 0.000376
BFGS: 24 15:22:55 -113.282568 0.000369
BFGS: 25 15:22:55 -113.282568 0.000304
BFGS: 26 15:22:55 -113.282568 0.000200
BFGS: 27 15:22:55 -113.282568 0.000114
BFGS: 28 15:22:55 -113.282568 0.000029
BFGS: 29 15:22:55 -113.282568 0.000004
BFGS: 30 15:22:55 -113.282568 0.000001
BFGS: 31 15:22:55 -113.282568 0.000000
BFGS: 32 15:22:55 -113.282568 0.000000
BFGS: 33 15:22:55 -113.282568 0.000000
Minimization converged after 33 steps.
Maximum force component: 3.3979499911567136e-09 eV/Angstrom
Maximum stress component: 6.870517421693309e-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 = [[5.55404671e-02 0.00000000e+00 1.20457985e-01]
[9.44459533e-01 1.60972480e-34 8.79542015e-01]
[5.55540467e-01 5.00000000e-01 1.20457985e-01]
[4.44459533e-01 5.00000000e-01 8.79542015e-01]
[5.55966673e-01 1.13627633e-34 3.52331495e-01]
[4.44033327e-01 0.00000000e+00 6.47668505e-01]
[5.59666728e-02 5.00000000e-01 3.52331495e-01]
[9.44033327e-01 5.00000000e-01 6.47668505e-01]
[2.11884964e-01 1.32565572e-34 9.41569236e-01]
[7.88115036e-01 0.00000000e+00 5.84307637e-02]
[7.11884964e-01 5.00000000e-01 9.41569236e-01]
[2.88115036e-01 5.00000000e-01 5.84307637e-02]
[7.27933052e-01 2.36724235e-35 4.17052236e-01]
[2.72066948e-01 1.42034541e-35 5.82947764e-01]
[2.27933052e-01 5.00000000e-01 4.17052236e-01]
[7.72066948e-01 5.00000000e-01 5.82947764e-01]]
cellpar = Cell([[9.151717252581618, 2.2265675251753845e-21, -0.10044976475343913], [-1.459071178706619e-21, 2.542422863662802, 1.0105085467719764e-19], [0.4604613590394784, 1.674636133071291e-19, 4.101310611549525]])
forces = [[ 1.82036467e-09 6.20155264e-30 1.18246224e-10]
[-1.82036467e-09 -6.07620151e-30 -1.18246224e-10]
[ 1.82036467e-09 6.20155264e-30 1.18246224e-10]
[-1.82036467e-09 -6.07620151e-30 -1.18246224e-10]
[-3.39794999e-09 -3.05007325e-29 -6.90825965e-10]
[ 3.39794999e-09 3.05007325e-29 6.90825965e-10]
[-3.39794999e-09 -3.05007325e-29 -6.90825965e-10]
[ 3.39794999e-09 3.05007325e-29 6.90825965e-10]
[-2.35344963e-09 -5.85254151e-31 2.55206708e-11]
[ 2.35344963e-09 5.85254151e-31 -2.55206708e-11]
[-2.35344963e-09 -5.85254151e-31 2.55206708e-11]
[ 2.35344963e-09 6.16591932e-31 -2.55206708e-11]
[ 1.55996939e-09 -1.21089490e-28 -2.99765042e-09]
[-1.55996939e-09 1.21089490e-28 2.99765042e-09]
[ 1.55996939e-09 -1.21089490e-28 -2.99765042e-09]
[-1.55996939e-09 1.21089490e-28 2.99765042e-09]]
stress = [-6.87051742e-10 -3.18745322e-10 -3.90019703e-10 5.98616363e-32
1.05800222e-10 -3.80183370e-31]
energy per atom = -7.0801604804272715
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0