element(s):
['C']
AFLOW prototype label:
A_hR14_166_7c
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679']
model name:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.51778493]
[0. 0. 0.672604 ]
[0. 0. 0.70814845]
[0. 0. 0.76813059]
[0. 0. 0.80367798]
[0. 0. 0.91047725]
[0. 0. 0.94657679]]
spacegroup = 166
cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]]
=========================================
Step Time Energy fmax
BFGS: 0 14:55:18 -341.334666 14.170171
BFGS: 1 14:55:19 -343.528381 14.115153
BFGS: 2 14:55:20 -345.692364 14.100173
BFGS: 3 14:55:21 -347.880222 14.457945
BFGS: 4 14:55:22 -350.392177 15.722054
BFGS: 5 14:55:23 -352.354469 15.141313
BFGS: 6 14:55:24 -354.280738 13.609380
BFGS: 7 14:55:25 -356.010880 13.318844
BFGS: 8 14:55:25 -357.893603 12.914610
BFGS: 9 14:55:26 -359.503891 10.064559
BFGS: 10 14:55:26 -361.187956 5.129645
BFGS: 11 14:55:27 -361.168675 4.914392
BFGS: 12 14:55:28 -361.299489 4.184924
BFGS: 13 14:55:28 -361.317505 4.302837
BFGS: 14 14:55:29 -361.614818 4.035496
BFGS: 15 14:55:30 -361.683569 3.430541
BFGS: 16 14:55:30 -361.762828 2.630344
BFGS: 17 14:55:31 -361.861170 1.627213
BFGS: 18 14:55:31 -361.898787 0.986168
BFGS: 19 14:55:32 -361.900994 0.863110
BFGS: 20 14:55:33 -361.903736 0.684208
BFGS: 21 14:55:33 -361.905674 0.701011
BFGS: 22 14:55:34 -361.910275 0.508537
BFGS: 23 14:55:34 -361.912525 0.200524
BFGS: 24 14:55:35 -361.913146 0.083398
BFGS: 25 14:55:35 -361.913279 0.055540
BFGS: 26 14:55:35 -361.913492 0.091755
BFGS: 27 14:55:36 -361.913963 0.121455
BFGS: 28 14:55:36 -361.914524 0.120113
BFGS: 29 14:55:37 -361.914872 0.090906
BFGS: 30 14:55:37 -361.914958 0.098800
BFGS: 31 14:55:37 -361.914977 0.096729
BFGS: 32 14:55:37 -361.914986 0.097355
BFGS: 33 14:55:38 -361.914989 0.097312
BFGS: 34 14:55:38 -361.915000 0.111109
BFGS: 35 14:55:38 -361.915012 0.119533
BFGS: 36 14:55:39 -361.915059 0.138088
BFGS: 37 14:55:39 -361.915156 0.155924
BFGS: 38 14:55:39 -361.915366 0.164015
BFGS: 39 14:55:39 -361.915670 0.134782
BFGS: 40 14:55:40 -361.915917 0.067920
BFGS: 41 14:55:40 -361.915995 0.014726
BFGS: 42 14:55:40 -361.916003 0.001322
BFGS: 43 14:55:41 -361.916003 0.000220
BFGS: 44 14:55:41 -361.916003 0.000014
BFGS: 45 14:55:41 -361.916003 0.000001
BFGS: 46 14:55:41 -361.916003 0.000000
BFGS: 47 14:55:42 -361.916003 0.000000
BFGS: 48 14:55:42 -361.916003 0.000000
BFGS: 49 14:55:42 -361.916003 0.000000
Minimization converged after 49 steps.
Maximum force component: 3.3619364251430247e-09 eV/Angstrom
Maximum stress component: 3.014212052046081e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[6.82545884e-31 9.79509787e-31 5.17840184e-01]
[0.00000000e+00 1.01663372e-16 4.82159816e-01]
[6.66666667e-01 3.33333333e-01 8.51173517e-01]
[6.66666667e-01 3.33333333e-01 8.15493149e-01]
[3.33333333e-01 6.66666667e-01 1.84506851e-01]
[3.33333333e-01 6.66666667e-01 1.48826483e-01]
[8.93231797e-31 1.24664882e-30 6.72634988e-01]
[0.00000000e+00 4.45231722e-31 3.27365012e-01]
[6.66666667e-01 3.33333333e-01 5.96832088e-03]
[6.66666667e-01 3.33333333e-01 6.60698346e-01]
[3.33333333e-01 6.66666667e-01 3.39301654e-01]
[3.33333333e-01 6.66666667e-01 9.94031679e-01]
[8.02801276e-31 1.33569516e-30 7.08309464e-01]
[0.00000000e+00 5.56539652e-31 2.91690536e-01]
[6.66666667e-01 3.33333333e-01 4.16427974e-02]
[6.66666667e-01 3.33333333e-01 6.25023869e-01]
[3.33333333e-01 6.66666667e-01 3.74976131e-01]
[3.33333333e-01 6.66666667e-01 9.58357203e-01]
[9.74928990e-31 1.60283420e-30 7.67883255e-01]
[0.00000000e+00 5.12016480e-31 2.32116745e-01]
[6.66666667e-01 3.33333333e-01 1.01216588e-01]
[6.66666667e-01 3.33333333e-01 5.65450078e-01]
[3.33333333e-01 6.66666667e-01 4.34549922e-01]
[3.33333333e-01 6.66666667e-01 8.98783412e-01]
[6.89895035e-31 8.01417099e-31 8.03559846e-01]
[0.00000000e+00 3.56185377e-31 1.96440154e-01]
[6.66666667e-01 3.33333333e-01 1.36893179e-01]
[6.66666667e-01 3.33333333e-01 5.29773487e-01]
[3.33333333e-01 6.66666667e-01 4.70226513e-01]
[3.33333333e-01 6.66666667e-01 8.63106821e-01]
[1.39630082e-30 2.13711226e-30 9.10738643e-01]
[0.00000000e+00 1.89223482e-31 8.92613569e-02]
[6.66666667e-01 3.33333333e-01 2.44071976e-01]
[6.66666667e-01 3.33333333e-01 4.22594690e-01]
[3.33333333e-01 6.66666667e-01 5.77405310e-01]
[3.33333333e-01 6.66666667e-01 7.55928024e-01]
[1.06259116e-30 2.04806592e-30 9.46400975e-01]
[0.00000000e+00 1.22438723e-31 5.35990250e-02]
[6.66666667e-01 3.33333333e-01 2.79734308e-01]
[6.66666667e-01 3.33333333e-01 3.86932358e-01]
[3.33333333e-01 6.66666667e-01 6.13067642e-01]
[3.33333333e-01 6.66666667e-01 7.20265692e-01]]
cellpar = Cell([[2.5573708812117832, -3.587646144737884e-18, 2.768397259616633e-17], [-1.2786854406058916, 2.2147481500280013, 5.413929260783184e-17], [4.800068035558154e-16, 1.3577600725617538e-15, 43.93332995735357]])
forces = [[ 5.08242632e-27 1.43756529e-26 4.65156041e-10]
[-5.08228622e-27 -1.43756043e-26 -4.65156041e-10]
[ 5.08237028e-27 1.43755558e-26 4.65156041e-10]
[-5.08218815e-27 -1.43756771e-26 -4.65156041e-10]
[ 5.08234226e-27 1.43757014e-26 4.65156041e-10]
[-5.08220216e-27 -1.43756529e-26 -4.65156041e-10]
[-1.54228990e-26 -4.36254043e-26 -1.41159330e-09]
[ 1.54230111e-26 4.36253073e-26 1.41159330e-09]
[-1.54228990e-26 -4.36255014e-26 -1.41159330e-09]
[ 1.54230671e-26 4.36252102e-26 1.41159330e-09]
[-1.54229831e-26 -4.36253558e-26 -1.41159330e-09]
[ 1.54230111e-26 4.36253073e-26 1.41159330e-09]
[-3.13020933e-26 -8.85422125e-26 -2.86497694e-09]
[ 3.13020548e-26 8.85423399e-26 2.86497694e-09]
[-3.13022509e-26 -8.85420001e-26 -2.86497694e-09]
[ 3.13021669e-26 8.85422428e-26 2.86497694e-09]
[-3.13021669e-26 -8.85421457e-26 -2.86497694e-09]
[ 3.13020653e-26 8.85423156e-26 2.86497694e-09]
[-8.30176744e-27 -2.34819712e-26 -7.59817392e-10]
[ 8.30169739e-27 2.34822139e-26 7.59817392e-10]
[-8.30141719e-27 -2.34823109e-26 -7.59817392e-10]
[ 8.30183749e-27 2.34822624e-26 7.59817392e-10]
[-8.30155729e-27 -2.34819712e-26 -7.59817392e-10]
[ 8.30149425e-27 2.34821411e-26 7.59817392e-10]
[-3.53613073e-27 -1.00025192e-26 -3.23655987e-10]
[ 3.53638291e-27 1.00025678e-26 3.23655987e-10]
[-3.53610271e-27 -1.00025920e-26 -3.23655987e-10]
[ 3.53608871e-27 1.00025920e-26 3.23655987e-10]
[-3.53625682e-27 -1.00026891e-26 -3.23655987e-10]
[ 3.53620078e-27 1.00025920e-26 3.23655987e-10]
[-3.67320712e-26 -1.03900587e-25 -3.36193643e-09]
[ 3.67320152e-26 1.03900587e-25 3.36193643e-09]
[-3.67321273e-26 -1.03900587e-25 -3.36193643e-09]
[ 3.67320712e-26 1.03900587e-25 3.36193643e-09]
[-3.67321273e-26 -1.03900587e-25 -3.36193643e-09]
[ 3.67320012e-26 1.03900611e-25 3.36193643e-09]
[-3.22103335e-26 -9.11096886e-26 -2.94806489e-09]
[ 3.22102214e-26 9.11099313e-26 2.94806489e-09]
[-3.22101093e-26 -9.11098342e-26 -2.94806489e-09]
[ 3.22103055e-26 9.11097857e-26 2.94806489e-09]
[-3.22103615e-26 -9.11097857e-26 -2.94806489e-09]
[ 3.22103615e-26 9.11098706e-26 2.94806489e-09]]
stress = [ 3.01421205e-10 3.01421205e-10 2.81780942e-10 -3.65951769e-25
5.96387792e-25 -1.13145966e-25]
energy per atom = -8.508811660967776
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0