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_Lee_2006_FeC__MO_856956178669_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 11:00:04 -308.459124 3.299038
BFGS: 1 11:00:04 -308.335250 2.490815
BFGS: 2 11:00:04 -308.918397 1.012296
BFGS: 3 11:00:04 -308.965688 0.614164
BFGS: 4 11:00:05 -308.987797 0.310579
BFGS: 5 11:00:05 -308.990102 0.296770
BFGS: 6 11:00:05 -309.001152 0.226156
BFGS: 7 11:00:06 -309.008579 0.233531
BFGS: 8 11:00:06 -309.019334 0.207943
BFGS: 9 11:00:06 -309.029261 0.142837
BFGS: 10 11:00:06 -309.037275 0.077002
BFGS: 11 11:00:07 -309.041017 0.043119
BFGS: 12 11:00:07 -309.041580 0.036825
BFGS: 13 11:00:07 -309.042070 0.030225
BFGS: 14 11:00:08 -309.042286 0.026007
BFGS: 15 11:00:08 -309.042474 0.009867
BFGS: 16 11:00:08 -309.042505 0.004614
BFGS: 17 11:00:08 -309.042508 0.003908
BFGS: 18 11:00:09 -309.042509 0.003695
BFGS: 19 11:00:09 -309.042512 0.003167
BFGS: 20 11:00:09 -309.042516 0.002978
BFGS: 21 11:00:10 -309.042522 0.003306
BFGS: 22 11:00:10 -309.042525 0.001902
BFGS: 23 11:00:10 -309.042526 0.000463
BFGS: 24 11:00:11 -309.042526 0.000039
BFGS: 25 11:00:11 -309.042526 0.000009
BFGS: 26 11:00:11 -309.042526 0.000002
BFGS: 27 11:00:12 -309.042526 0.000000
BFGS: 28 11:00:12 -309.042526 0.000000
BFGS: 29 11:00:12 -309.042526 0.000000
Minimization converged after 29 steps.
Maximum force component: 4.3805842286914745e-09 eV/Angstrom
Maximum stress component: 3.145947225828348e-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 = [[3.54223516e-31 6.96192552e-31 5.17669285e-01]
[0.00000000e+00 1.01663372e-16 4.82330715e-01]
[6.66666667e-01 3.33333333e-01 8.51002619e-01]
[6.66666667e-01 3.33333333e-01 8.15664048e-01]
[3.33333333e-01 6.66666667e-01 1.84335952e-01]
[3.33333333e-01 6.66666667e-01 1.48997381e-01]
[4.77987451e-31 9.33916838e-31 6.72818195e-01]
[0.00000000e+00 4.44318011e-31 3.27181805e-01]
[6.66666667e-01 3.33333333e-01 6.15152856e-03]
[6.66666667e-01 3.33333333e-01 6.60515138e-01]
[3.33333333e-01 6.66666667e-01 3.39484862e-01]
[3.33333333e-01 6.66666667e-01 9.93848471e-01]
[5.16937839e-31 9.84857756e-31 7.07688274e-01]
[0.00000000e+00 3.90547041e-31 2.92311726e-01]
[6.66666667e-01 3.33333333e-01 4.10216070e-02]
[6.66666667e-01 3.33333333e-01 6.25645060e-01]
[3.33333333e-01 6.66666667e-01 3.74354940e-01]
[3.33333333e-01 6.66666667e-01 9.58978393e-01]
[5.19591924e-31 1.02447847e-30 7.68544611e-01]
[0.00000000e+00 3.31115970e-31 2.31455389e-01]
[6.66666667e-01 3.33333333e-01 1.01877944e-01]
[6.66666667e-01 3.33333333e-01 5.64788723e-01]
[3.33333333e-01 6.66666667e-01 4.35211277e-01]
[3.33333333e-01 6.66666667e-01 8.98122056e-01]
[5.37709695e-31 1.07541939e-30 8.03516264e-01]
[0.00000000e+00 2.66024796e-31 1.96483736e-01]
[6.66666667e-01 3.33333333e-01 1.36849597e-01]
[6.66666667e-01 3.33333333e-01 5.29817070e-01]
[3.33333333e-01 6.66666667e-01 4.70182930e-01]
[3.33333333e-01 6.66666667e-01 8.63150403e-01]
[6.46185910e-31 1.26786286e-30 9.10942846e-01]
[0.00000000e+00 1.22399707e-31 8.90571538e-02]
[6.66666667e-01 3.33333333e-01 2.44276180e-01]
[6.66666667e-01 3.33333333e-01 4.22390487e-01]
[3.33333333e-01 6.66666667e-01 5.77609513e-01]
[3.33333333e-01 6.66666667e-01 7.55723820e-01]
[6.85048314e-31 1.33578408e-30 9.46125907e-01]
[0.00000000e+00 7.21663011e-32 5.38740934e-02]
[6.66666667e-01 3.33333333e-01 2.79459240e-01]
[6.66666667e-01 3.33333333e-01 3.87207427e-01]
[3.33333333e-01 6.66666667e-01 6.12792573e-01]
[3.33333333e-01 6.66666667e-01 7.20540760e-01]]
cellpar = Cell([[2.514580634334674, 2.037055353275652e-19, -2.318638725254614e-18], [-1.257290317167337, 2.177690709198214, -6.092573002134058e-18], [-3.990567507829651e-17, -1.4407638200668975e-16, 43.20483592147804]])
forces = [[ 3.95308594e-27 1.42746850e-26 -4.28049984e-09]
[-3.95303084e-27 -1.42745896e-26 4.28049984e-09]
[ 3.95294819e-27 1.42746373e-26 -4.28049984e-09]
[-3.95319614e-27 -1.42744941e-26 4.28049984e-09]
[ 3.95303084e-27 1.42747327e-26 -4.28049984e-09]
[-3.95294819e-27 -1.42746373e-26 4.28049984e-09]
[ 2.91680783e-27 1.05317288e-26 -3.15817565e-09]
[-2.91671829e-27 -1.05318481e-26 3.15817565e-09]
[ 2.91684916e-27 1.05317526e-26 -3.15817565e-09]
[-2.91686293e-27 -1.05318242e-26 3.15817565e-09]
[ 2.91696625e-27 1.05316333e-26 -3.15817565e-09]
[-2.91695936e-27 -1.05317526e-26 3.15817565e-09]
[-2.62220555e-27 -9.46682257e-27 2.83884457e-09]
[ 2.62220555e-27 9.46663170e-27 -2.83884457e-09]
[-2.62217800e-27 -9.46677485e-27 2.83884457e-09]
[ 2.62208157e-27 9.46663170e-27 -2.83884457e-09]
[-2.62213667e-27 -9.46689415e-27 2.83884457e-09]
[ 2.62221932e-27 9.46660784e-27 -2.83884457e-09]
[-3.04324507e-27 -1.09887897e-26 3.29521510e-09]
[ 3.04353436e-27 1.09887420e-26 -3.29521510e-09]
[-3.04325885e-27 -1.09888374e-26 3.29521510e-09]
[ 3.04360323e-27 1.09886704e-26 -3.29521510e-09]
[-3.04358257e-27 -1.09887420e-26 3.29521510e-09]
[ 3.04357568e-27 1.09886227e-26 -3.29521510e-09]
[ 4.04596860e-27 1.46082484e-26 -4.38058423e-09]
[-4.04580330e-27 -1.46080813e-26 4.38058423e-09]
[ 4.04591350e-27 1.46083438e-26 -4.38058423e-09]
[-4.04585840e-27 -1.46080575e-26 4.38058423e-09]
[ 4.04596860e-27 1.46082484e-26 -4.38058423e-09]
[-4.04585840e-27 -1.46080575e-26 4.38058423e-09]
[ 6.90234277e-29 2.49645364e-28 -7.48193544e-11]
[-6.91060800e-29 -2.49502206e-28 7.48193544e-11]
[ 6.90096523e-29 2.49669224e-28 -7.48193544e-11]
[-6.90509785e-29 -2.49502206e-28 7.48193544e-11]
[ 6.90854169e-29 2.49466417e-28 -7.48193544e-11]
[-6.90303154e-29 -2.49537996e-28 7.48193544e-11]
[-3.71790805e-27 -1.34237971e-26 4.02547617e-09]
[ 3.71775652e-27 1.34240595e-26 -4.02547617e-09]
[-3.71783917e-27 -1.34238209e-26 4.02547617e-09]
[ 3.71779784e-27 1.34241788e-26 -4.02547617e-09]
[-3.71800447e-27 -1.34238209e-26 4.02547617e-09]
[ 3.71778407e-27 1.34242027e-26 -4.02547617e-09]]
stress = [ 2.28355491e-11 2.28355491e-11 -3.14594723e-10 -3.37497759e-26
5.65046911e-26 -6.06744971e-26]
energy per atom = -7.358155381434751
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0