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_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001
==== 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 15:18:04 -125.994323 11.9026
BFGS: 1 15:18:05 -127.736129 7.6302
BFGS: 2 15:18:05 -129.718621 9.9481
BFGS: 3 15:18:06 -131.004398 8.2651
BFGS: 4 15:18:07 -132.398948 7.2886
BFGS: 5 15:18:07 -130.589809 9.8834
BFGS: 6 15:18:08 -133.114135 3.5201
BFGS: 7 15:18:09 -132.748636 9.3366
BFGS: 8 15:18:10 -133.222601 1.2858
BFGS: 9 15:18:10 -133.215077 2.5728
BFGS: 10 15:18:11 -133.240611 0.2497
BFGS: 11 15:18:12 -133.242355 0.3119
BFGS: 12 15:18:13 -133.248937 0.3407
BFGS: 13 15:18:14 -133.253994 0.5329
BFGS: 14 15:18:14 -133.259936 0.4614
BFGS: 15 15:18:15 -133.263260 0.1863
BFGS: 16 15:18:16 -133.264524 0.1160
BFGS: 17 15:18:16 -133.265019 0.0577
BFGS: 18 15:18:17 -133.265136 0.0351
BFGS: 19 15:18:18 -133.265197 0.0235
BFGS: 20 15:18:18 -133.265254 0.0230
BFGS: 21 15:18:19 -133.265343 0.0433
BFGS: 22 15:18:19 -133.265455 0.0529
BFGS: 23 15:18:20 -133.265536 0.0333
BFGS: 24 15:18:20 -133.265559 0.0089
BFGS: 25 15:18:20 -133.265562 0.0024
BFGS: 26 15:18:21 -133.265562 0.0022
BFGS: 27 15:18:21 -133.265563 0.0020
BFGS: 28 15:18:22 -133.265563 0.0022
BFGS: 29 15:18:23 -133.265565 0.0032
BFGS: 30 15:18:23 -133.265566 0.0027
BFGS: 31 15:18:24 -133.265566 0.0012
BFGS: 32 15:18:25 -133.265566 0.0003
BFGS: 33 15:18:25 -133.265566 0.0001
BFGS: 34 15:18:26 -133.265566 0.0000
BFGS: 35 15:18:26 -133.265566 0.0000
BFGS: 36 15:18:27 -133.265566 0.0000
BFGS: 37 15:18:27 -133.265566 0.0000
BFGS: 38 15:18:28 -133.265566 0.0000
BFGS: 39 15:18:28 -133.265566 0.0000
Minimization converged after 39 steps.
Maximum force component: 2.9260378693502192e-09 eV/Angstrom
Maximum stress component: 3.200309177559185e-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 = [[5.05588422e-02 0.00000000e+00 1.33645132e-01]
[9.49441158e-01 7.53481268e-34 8.66354868e-01]
[5.50558842e-01 5.00000000e-01 1.33645132e-01]
[4.49441158e-01 5.00000000e-01 8.66354868e-01]
[5.50975122e-01 0.00000000e+00 3.46059959e-01]
[4.49024878e-01 7.53481268e-34 6.53940041e-01]
[5.09751219e-02 5.00000000e-01 3.46059959e-01]
[9.49024878e-01 5.00000000e-01 6.53940041e-01]
[2.11200876e-01 4.52088761e-34 9.40983978e-01]
[7.88799124e-01 0.00000000e+00 5.90160222e-02]
[7.11200876e-01 5.00000000e-01 9.40983978e-01]
[2.88799124e-01 5.00000000e-01 5.90160222e-02]
[7.25735585e-01 4.89762824e-34 4.21284084e-01]
[2.74264415e-01 7.53481268e-35 5.78715916e-01]
[2.25735585e-01 5.00000000e-01 4.21284084e-01]
[7.74264415e-01 5.00000000e-01 5.78715916e-01]]
cellpar = Cell([[9.222008834916494, 1.1617203408354108e-19, 0.015010503127061656], [3.279117350383298e-20, 2.5560422356196555, 7.802912397764043e-19], [0.5161157368049024, 1.267144402977753e-18, 4.202865061054349]])
forces = [[-2.01884517e-09 8.53389839e-28 2.92603787e-09]
[ 2.01884517e-09 -8.53389839e-28 -2.92603787e-09]
[-2.01884517e-09 8.53389839e-28 2.92603787e-09]
[ 2.01884517e-09 -8.53389839e-28 -2.92603787e-09]
[-1.10971070e-09 7.67501896e-28 2.60305824e-09]
[ 1.10971070e-09 -7.67501896e-28 -2.60305824e-09]
[-1.10971070e-09 7.67501896e-28 2.60305824e-09]
[ 1.10971070e-09 -7.67501896e-28 -2.60305824e-09]
[-1.15844226e-09 -4.75828043e-28 -1.53929206e-09]
[ 1.15844226e-09 4.75828043e-28 1.53929206e-09]
[-1.15844226e-09 -4.75828043e-28 -1.53929206e-09]
[ 1.15844226e-09 4.75828043e-28 1.53929206e-09]
[-2.19159243e-09 1.88529447e-28 7.16870978e-10]
[ 2.19159243e-09 -1.88529447e-28 -7.16870978e-10]
[-2.19159243e-09 1.88529447e-28 7.16870978e-10]
[ 2.19159243e-09 -1.88529447e-28 -7.16870978e-10]]
stress = [-2.14039114e-10 -2.25647404e-10 -3.20030918e-10 9.76479128e-32
-1.95595123e-12 2.52418422e-30]
energy per atom = -8.220861847962507
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0