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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_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 16:14:36 -111.489624 2.8161
BFGS: 1 16:14:36 -111.637455 1.8737
BFGS: 2 16:14:36 -111.708642 0.5212
BFGS: 3 16:14:36 -111.714337 0.4932
BFGS: 4 16:14:36 -111.737862 0.3496
BFGS: 5 16:14:36 -111.754122 0.3068
BFGS: 6 16:14:36 -111.766735 0.2570
BFGS: 7 16:14:37 -111.773699 0.0971
BFGS: 8 16:14:37 -111.774726 0.0651
BFGS: 9 16:14:37 -111.775123 0.0663
BFGS: 10 16:14:37 -111.775364 0.0656
BFGS: 11 16:14:37 -111.775929 0.0602
BFGS: 12 16:14:37 -111.776758 0.0736
BFGS: 13 16:14:37 -111.777844 0.0818
BFGS: 14 16:14:37 -111.778569 0.0488
BFGS: 15 16:14:37 -111.778816 0.0403
BFGS: 16 16:14:37 -111.778892 0.0347
BFGS: 17 16:14:37 -111.778985 0.0304
BFGS: 18 16:14:37 -111.779164 0.0376
BFGS: 19 16:14:37 -111.779407 0.0411
BFGS: 20 16:14:37 -111.779589 0.0247
BFGS: 21 16:14:37 -111.779641 0.0063
BFGS: 22 16:14:38 -111.779646 0.0008
BFGS: 23 16:14:38 -111.779646 0.0002
BFGS: 24 16:14:38 -111.779646 0.0002
BFGS: 25 16:14:38 -111.779646 0.0001
BFGS: 26 16:14:38 -111.779646 0.0001
BFGS: 27 16:14:38 -111.779646 0.0001
BFGS: 28 16:14:38 -111.779646 0.0001
BFGS: 29 16:14:38 -111.779646 0.0001
BFGS: 30 16:14:38 -111.779646 0.0000
BFGS: 31 16:14:38 -111.779646 0.0000
BFGS: 32 16:14:38 -111.779646 0.0000
BFGS: 33 16:14:38 -111.779646 0.0000
BFGS: 34 16:14:38 -111.779646 0.0000
BFGS: 35 16:14:38 -111.779646 0.0000
Minimization converged after 35 steps.
Maximum force component: 5.205133411141376e-09 eV/Angstrom
Maximum stress component: 2.938424733923139e-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 = [[5.55916776e-02 0.00000000e+00 1.18832485e-01]
[9.44408322e-01 1.88447507e-35 8.81167515e-01]
[5.55591678e-01 5.00000000e-01 1.18832485e-01]
[4.44408322e-01 5.00000000e-01 8.81167515e-01]
[5.56929811e-01 3.76895014e-35 3.46652821e-01]
[4.43070189e-01 0.00000000e+00 6.53347179e-01]
[5.69298111e-02 5.00000000e-01 3.46652821e-01]
[9.43070189e-01 5.00000000e-01 6.53347179e-01]
[2.15090567e-01 1.13068504e-34 9.43322670e-01]
[7.84909433e-01 0.00000000e+00 5.66773300e-02]
[7.15090567e-01 5.00000000e-01 9.43322670e-01]
[2.84909433e-01 5.00000000e-01 5.66773300e-02]
[7.28635949e-01 0.00000000e+00 4.21356103e-01]
[2.71364051e-01 5.65342521e-35 5.78643897e-01]
[2.28635949e-01 5.00000000e-01 4.21356103e-01]
[7.71364051e-01 5.00000000e-01 5.78643897e-01]]
cellpar = Cell([[9.161995549807862, -3.5189861834000366e-21, 0.07076091833101937], [-1.1523974466737042e-21, 2.5549952553357467, -2.86856428471883e-19], [0.5376124941906668, -4.629947008878127e-19, 4.144689504016592]])
forces = [[ 8.24836272e-10 -4.72544756e-28 4.22685634e-09]
[-8.24836272e-10 4.72544756e-28 -4.22685634e-09]
[ 8.24836272e-10 -4.72544756e-28 4.22685634e-09]
[-8.24836272e-10 4.72544756e-28 -4.22685634e-09]
[-3.53367733e-09 -5.83471364e-28 5.20513341e-09]
[ 3.53367733e-09 5.83471364e-28 -5.20513341e-09]
[-3.53367733e-09 -5.83597335e-28 5.20513341e-09]
[ 3.53367733e-09 5.83565842e-28 -5.20513341e-09]
[-7.04598775e-10 3.15216662e-28 -2.82324443e-09]
[ 7.04598775e-10 -3.15342633e-28 2.82324443e-09]
[-7.04598775e-10 3.15279647e-28 -2.82324443e-09]
[ 7.04598775e-10 -3.15216662e-28 2.82324443e-09]
[-1.30092702e-09 1.94262416e-28 -1.74250367e-09]
[ 1.30092702e-09 -1.94136445e-28 1.74250367e-09]
[-1.30092702e-09 1.94388387e-28 -1.74250367e-09]
[ 1.30092702e-09 -1.94136445e-28 1.74250367e-09]]
stress = [-3.37498221e-11 -2.93842473e-10 -1.97150807e-10 -5.23426446e-32
-1.10437316e-10 -5.97154769e-33]
energy per atom = -6.986227872895234
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0