element(s):
['C']
AFLOW prototype label:
A_hP12_194_e2f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971']
model name:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.18686753]
[0.33333333 0.66666667 0.52076763]
[0.33333333 0.66666667 0.6450971 ]]
spacegroup = 194
cell = [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]]
=========================================
Step Time Energy fmax
BFGS: 0 15:25:51 -101.260713 8.227087
BFGS: 1 15:25:51 -102.645231 8.153955
BFGS: 2 15:25:51 -103.835904 8.660747
BFGS: 3 15:25:51 -104.926883 4.607303
BFGS: 4 15:25:51 -105.508812 6.036316
BFGS: 5 15:25:51 -105.539403 4.693680
BFGS: 6 15:25:51 -105.693569 6.453505
BFGS: 7 15:25:52 -105.651316 6.038357
BFGS: 8 15:25:52 -105.839634 4.719001
BFGS: 9 15:25:52 -105.793131 4.531261
BFGS: 10 15:25:52 -105.869081 2.476902
BFGS: 11 15:25:52 -105.877830 1.145807
BFGS: 12 15:25:52 -105.879596 1.197413
BFGS: 13 15:25:52 -105.880519 1.285648
BFGS: 14 15:25:52 -105.884504 1.502175
BFGS: 15 15:25:53 -105.887585 1.448629
BFGS: 16 15:25:53 -105.890000 1.144414
BFGS: 17 15:25:53 -105.890428 0.964531
BFGS: 18 15:25:53 -105.890511 0.903117
BFGS: 19 15:25:53 -105.890545 0.881121
BFGS: 20 15:25:53 -105.890558 0.883469
BFGS: 21 15:25:53 -105.890562 0.884297
BFGS: 22 15:25:53 -105.890572 0.886814
BFGS: 23 15:25:53 -105.890582 0.888202
BFGS: 24 15:25:54 -105.890622 0.891608
BFGS: 25 15:25:54 -105.890714 0.895507
BFGS: 26 15:25:54 -105.890968 0.900137
BFGS: 27 15:25:54 -105.891609 0.902073
BFGS: 28 15:25:54 -105.893248 1.030025
BFGS: 29 15:25:54 -105.897199 1.296694
BFGS: 30 15:25:54 -105.905650 1.489470
BFGS: 31 15:25:54 -105.917840 1.254003
BFGS: 32 15:25:54 -105.924189 0.676408
BFGS: 33 15:25:55 -105.926540 0.344358
BFGS: 34 15:25:55 -105.927897 0.035085
BFGS: 35 15:25:55 -105.927920 0.005863
BFGS: 36 15:25:55 -105.927922 0.000926
BFGS: 37 15:25:55 -105.927922 0.000077
BFGS: 38 15:25:55 -105.927922 0.000003
BFGS: 39 15:25:55 -105.927922 0.000000
BFGS: 40 15:25:55 -105.927922 0.000000
Minimization converged after 40 steps.
Maximum force component: 2.8251384028965577e-09 eV/Angstrom
Maximum stress component: 1.1082537677115143e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 7.33748276e-33 1.84486658e-01]
[2.07144788e-33 0.00000000e+00 6.84486658e-01]
[4.16643924e-33 0.00000000e+00 8.15513342e-01]
[0.00000000e+00 2.13754625e-33 3.15513342e-01]
[3.33333333e-01 6.66666667e-01 5.23538788e-01]
[6.66666667e-01 3.33333333e-01 2.35387881e-02]
[6.66666667e-01 3.33333333e-01 4.76461212e-01]
[3.33333333e-01 6.66666667e-01 9.76461212e-01]
[3.33333333e-01 6.66666667e-01 6.45271747e-01]
[6.66666667e-01 3.33333333e-01 1.45271747e-01]
[6.66666667e-01 3.33333333e-01 3.54728253e-01]
[3.33333333e-01 6.66666667e-01 8.54728253e-01]]
cellpar = Cell([[2.5528745345816786, -2.5875306903594265e-18, -1.2835884373676417e-35], [-1.2764372672908393, 2.210854199622109, -2.584683624606885e-35], [9.722542327167117e-36, -8.023608407808635e-35, 12.612670741608882]])
forces = [[-2.09777387e-32 -1.09003528e-31 -2.71675683e-09]
[ 1.67821910e-31 -2.90676074e-31 -2.71675683e-09]
[ 1.67821910e-31 -1.72829434e-44 2.71675683e-09]
[-3.35643819e-31 7.26690186e-32 2.71675683e-09]
[ 7.55198594e-31 -7.26690186e-31 -5.42069239e-10]
[-6.71287639e-31 5.81352148e-31 -5.42069239e-10]
[-1.06986467e-30 6.90355676e-31 5.42069239e-10]
[ 1.34257528e-30 -5.81352148e-31 5.42069239e-10]
[ 1.67821910e-31 -1.45338037e-31 2.82513840e-09]
[-5.66398945e-31 1.09003528e-31 2.82513840e-09]
[-7.55198594e-31 2.90676074e-31 -2.82513840e-09]
[ 1.88799648e-31 -3.63345093e-32 -2.82513840e-09]]
stress = [-1.02249770e-09 -1.02249770e-09 -1.10825377e-09 1.06087579e-32
2.04165642e-33 1.89653739e-26]
energy per atom = -8.724435360691805
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0