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:
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002
==== 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 15:48:32 -309.110846 1.0397
BFGS: 1 15:48:33 -309.270244 0.2192
BFGS: 2 15:48:33 -309.278996 0.2151
BFGS: 3 15:48:33 -309.286884 0.2078
BFGS: 4 15:48:33 -309.289658 0.2030
BFGS: 5 15:48:33 -309.300656 0.1743
BFGS: 6 15:48:33 -309.310727 0.1557
BFGS: 7 15:48:33 -309.323440 0.1911
BFGS: 8 15:48:33 -309.334018 0.1557
BFGS: 9 15:48:33 -309.338162 0.0659
BFGS: 10 15:48:33 -309.338994 0.0220
BFGS: 11 15:48:33 -309.339091 0.0128
BFGS: 12 15:48:33 -309.339102 0.0125
BFGS: 13 15:48:33 -309.339109 0.0125
BFGS: 14 15:48:33 -309.339119 0.0122
BFGS: 15 15:48:33 -309.339135 0.0111
BFGS: 16 15:48:33 -309.339161 0.0085
BFGS: 17 15:48:33 -309.339189 0.0082
BFGS: 18 15:48:33 -309.339206 0.0049
BFGS: 19 15:48:33 -309.339212 0.0020
BFGS: 20 15:48:34 -309.339214 0.0020
BFGS: 21 15:48:34 -309.339216 0.0023
BFGS: 22 15:48:34 -309.339218 0.0017
BFGS: 23 15:48:34 -309.339219 0.0012
BFGS: 24 15:48:34 -309.339219 0.0004
BFGS: 25 15:48:34 -309.339219 0.0001
BFGS: 26 15:48:34 -309.339219 0.0000
BFGS: 27 15:48:34 -309.339219 0.0000
BFGS: 28 15:48:34 -309.339219 0.0000
BFGS: 29 15:48:34 -309.339219 0.0000
BFGS: 30 15:48:34 -309.339219 0.0000
BFGS: 31 15:48:34 -309.339219 0.0000
BFGS: 32 15:48:34 -309.339219 0.0000
BFGS: 33 15:48:34 -309.339219 0.0000
BFGS: 34 15:48:34 -309.339219 0.0000
Minimization converged after 34 steps.
Maximum force component: 5.153490749883657e-09 eV/Angstrom
Maximum stress component: 9.144853121093124e-11 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 = [[3.85051097e-31 7.43083782e-31 5.17708228e-01]
[0.00000000e+00 1.01663372e-16 4.82291772e-01]
[6.66666667e-01 3.33333333e-01 8.51041561e-01]
[6.66666667e-01 3.33333333e-01 8.15625106e-01]
[3.33333333e-01 6.66666667e-01 1.84374894e-01]
[3.33333333e-01 6.66666667e-01 1.48958439e-01]
[4.70048852e-31 9.30272827e-31 6.72732297e-01]
[0.00000000e+00 4.53791623e-31 3.27267703e-01]
[6.66666667e-01 3.33333333e-01 6.06563023e-03]
[6.66666667e-01 3.33333333e-01 6.60601036e-01]
[3.33333333e-01 6.66666667e-01 3.39398964e-01]
[3.33333333e-01 6.66666667e-01 9.93934370e-01]
[5.22796672e-31 1.02103115e-30 7.07878740e-01]
[0.00000000e+00 3.99903868e-31 2.92121260e-01]
[6.66666667e-01 3.33333333e-01 4.12120731e-02]
[6.66666667e-01 3.33333333e-01 6.25454594e-01]
[3.33333333e-01 6.66666667e-01 3.74545406e-01]
[3.33333333e-01 6.66666667e-01 9.58787927e-01]
[5.67415877e-31 1.10044469e-30 7.68409611e-01]
[0.00000000e+00 3.31835124e-31 2.31590389e-01]
[6.66666667e-01 3.33333333e-01 1.01742944e-01]
[6.66666667e-01 3.33333333e-01 5.64923723e-01]
[3.33333333e-01 6.66666667e-01 4.35076277e-01]
[3.33333333e-01 6.66666667e-01 8.98257056e-01]
[5.51742256e-31 1.12313427e-30 8.03599828e-01]
[0.00000000e+00 2.63766381e-31 1.96400172e-01]
[6.66666667e-01 3.33333333e-01 1.36933161e-01]
[6.66666667e-01 3.33333333e-01 5.29733506e-01]
[3.33333333e-01 6.66666667e-01 4.70266494e-01]
[3.33333333e-01 6.66666667e-01 8.63066839e-01]
[6.38320818e-31 1.24225457e-30 9.10887909e-01]
[0.00000000e+00 1.31174141e-31 8.91120909e-02]
[6.66666667e-01 3.33333333e-01 2.44221242e-01]
[6.66666667e-01 3.33333333e-01 4.22445424e-01]
[3.33333333e-01 6.66666667e-01 5.77554576e-01]
[3.33333333e-01 6.66666667e-01 7.55778758e-01]
[6.44196843e-31 1.29330613e-30 9.46140461e-01]
[0.00000000e+00 6.34599223e-32 5.38595387e-02]
[6.66666667e-01 3.33333333e-01 2.79473795e-01]
[6.66666667e-01 3.33333333e-01 3.87192872e-01]
[3.33333333e-01 6.66666667e-01 6.12807128e-01]
[3.33333333e-01 6.66666667e-01 7.20526205e-01]]
cellpar = Cell([[2.5091310254098684, 5.164541851701453e-19, 2.4138638636727867e-18], [-1.2545655127049342, 2.1729712094286415, 4.775497866229667e-18], [4.169120916104512e-17, 1.193104157655826e-16, 43.34258234370765]])
forces = [[ 4.75758333e-27 1.36140099e-26 4.94574362e-09]
[-4.75755584e-27 -1.36141051e-26 -4.94574362e-09]
[ 4.75769329e-27 1.36140099e-26 4.94574362e-09]
[-4.75745275e-27 -1.36142004e-26 -4.94574362e-09]
[ 4.75758333e-27 1.36141051e-26 4.94574362e-09]
[-4.75761769e-27 -1.36140218e-26 -4.94574362e-09]
[ 3.26985603e-28 9.34876889e-28 3.39687306e-10]
[-3.26882512e-28 -9.35019736e-28 -3.39687306e-10]
[ 3.26868766e-28 9.34972121e-28 3.39687306e-10]
[-3.26985603e-28 -9.34876889e-28 -3.39687306e-10]
[ 3.27019967e-28 9.34972121e-28 3.39687306e-10]
[-3.26896257e-28 -9.34948313e-28 -3.39687306e-10]
[ 4.95712825e-27 1.41860721e-26 5.15349075e-09]
[-4.95714028e-27 -1.41862625e-26 -5.15349075e-09]
[ 4.95704406e-27 1.41860959e-26 5.15349075e-09]
[-4.95723650e-27 -1.41862387e-26 -5.15349075e-09]
[ 4.95711279e-27 1.41860721e-26 5.15349075e-09]
[-4.95715403e-27 -1.41862387e-26 -5.15349075e-09]
[ 4.41862815e-27 1.26447889e-26 4.59356262e-09]
[-4.41843571e-27 -1.26448365e-26 -4.59356262e-09]
[ 4.41871062e-27 1.26447412e-26 4.59356262e-09]
[-4.41849070e-27 -1.26448841e-26 -4.59356262e-09]
[ 4.41866252e-27 1.26447531e-26 4.59356262e-09]
[-4.41853881e-27 -1.26448008e-26 -4.59356262e-09]
[-4.56905712e-28 -1.30766620e-27 -4.75060736e-10]
[ 4.57015676e-28 1.30780905e-27 4.75060736e-10]
[-4.56891967e-28 -1.30780905e-27 -4.75060736e-10]
[ 4.57015676e-28 1.30776144e-27 4.75060736e-10]
[-4.56795748e-28 -1.30780905e-27 -4.75060736e-10]
[ 4.56795748e-28 1.30780905e-27 4.75060736e-10]
[ 4.66312366e-27 1.33447921e-26 4.84785682e-09]
[-4.66340545e-27 -1.33447445e-26 -4.84785682e-09]
[ 4.66295872e-27 1.33451730e-26 4.84785682e-09]
[-4.66335046e-27 -1.33448040e-26 -4.84785682e-09]
[ 4.66295872e-27 1.33451730e-26 4.84785682e-09]
[-4.66334359e-27 -1.33447921e-26 -4.84785682e-09]
[ 3.85184798e-27 1.10223255e-26 4.00416102e-09]
[-3.85173802e-27 -1.10223255e-26 -4.00416102e-09]
[ 3.85179300e-27 1.10222303e-26 4.00416102e-09]
[-3.85187547e-27 -1.10223732e-26 -4.00416102e-09]
[ 3.85187547e-27 1.10222779e-26 4.00416102e-09]
[-3.85175864e-27 -1.10222779e-26 -4.00416102e-09]]
stress = [ 9.14485312e-11 9.14485312e-11 -7.34932853e-11 8.02934904e-27
-1.40100617e-26 -4.37177050e-26]
energy per atom = -7.365219503167786
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0