element(s):
['C', 'Ti']
AFLOW prototype label:
A5B8_hR13_166_abd_ch
Parameter names:
['a', 'c/a', 'x3', 'x5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.2276867', '2.422663', '0.24443192', '0.24984004', '0.76168252']
model name:
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'Ti', 'Ti']
representative atom coordinates = [[0. 0. 0. ]
[0. 0. 0.5 ]
[0.5 0. 0.5 ]
[0. 0. 0.24443192]
[0.82938584 0.17061416 0.4204542 ]]
spacegroup = 166
cell = [[6.2277, 0, 0], [-3.11385, 5.3933464071483, 0], [0, 0, 15.0876]]
=========================================
Step Time Energy fmax
BFGS: 0 21:27:35 -234.455480 7.175323
BFGS: 1 21:27:35 -241.282477 5.285248
BFGS: 2 21:27:35 -246.187273 3.172434
BFGS: 3 21:27:36 -248.663583 1.455383
BFGS: 4 21:27:36 -249.198635 0.631849
BFGS: 5 21:27:36 -249.221301 0.628691
BFGS: 6 21:27:37 -249.289238 0.600665
BFGS: 7 21:27:37 -249.337299 0.563017
BFGS: 8 21:27:37 -249.379469 0.518821
BFGS: 9 21:27:38 -249.417312 0.470288
BFGS: 10 21:27:38 -249.451435 0.419444
BFGS: 11 21:27:38 -249.483091 0.367951
BFGS: 12 21:27:39 -249.513626 0.322422
BFGS: 13 21:27:39 -249.543840 0.289386
BFGS: 14 21:27:40 -249.573862 0.253169
BFGS: 15 21:27:40 -249.603289 0.260878
BFGS: 16 21:27:40 -249.631299 0.251956
BFGS: 17 21:27:41 -249.656692 0.225145
BFGS: 18 21:27:41 -249.677843 0.211975
BFGS: 19 21:27:42 -249.692423 0.226435
BFGS: 20 21:27:42 -249.696782 0.228151
BFGS: 21 21:27:42 -249.698500 0.221639
BFGS: 22 21:27:43 -249.701012 0.204305
BFGS: 23 21:27:43 -249.703157 0.188020
BFGS: 24 21:27:44 -249.708240 0.151902
BFGS: 25 21:27:44 -249.714211 0.115954
BFGS: 26 21:27:44 -249.720397 0.107163
BFGS: 27 21:27:45 -249.726427 0.091130
BFGS: 28 21:27:45 -249.731635 0.066437
BFGS: 29 21:27:46 -249.735186 0.033394
BFGS: 30 21:27:46 -249.736108 0.004623
BFGS: 31 21:27:46 -249.736131 0.002352
BFGS: 32 21:27:47 -249.736137 0.000036
BFGS: 33 21:27:47 -249.736137 0.000008
BFGS: 34 21:27:47 -249.736137 0.000002
BFGS: 35 21:27:48 -249.736137 0.000001
BFGS: 36 21:27:48 -249.736137 0.000000
BFGS: 37 21:27:48 -249.736137 0.000000
BFGS: 38 21:27:49 -249.736137 0.000000
Minimization converged after 38 steps.
Maximum force component: 9.217007758430164e-09 eV/Angstrom
Maximum stress component: 2.057980434222296e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[6.66666667e-01 3.33333333e-01 3.33333333e-01]
[3.33333333e-01 6.66666667e-01 6.66666667e-01]
[0.00000000e+00 1.00000000e+00 5.00000000e-01]
[6.66666667e-01 3.33333333e-01 8.33333333e-01]
[3.33333333e-01 6.66666667e-01 1.66666667e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[1.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.66666667e-01 3.33333333e-01 8.33333333e-01]
[6.66666667e-01 8.33333333e-01 8.33333333e-01]
[1.66666667e-01 8.33333333e-01 8.33333333e-01]
[8.33333333e-01 6.66666667e-01 1.66666667e-01]
[3.33333333e-01 1.66666667e-01 1.66666667e-01]
[8.33333333e-01 1.66666667e-01 1.66666667e-01]
[1.21642726e-17 0.00000000e+00 2.57885893e-01]
[3.42716769e-17 8.23401978e-17 7.42114107e-01]
[6.66666667e-01 3.33333333e-01 5.91219226e-01]
[6.66666667e-01 3.33333333e-01 7.54474403e-02]
[3.33333333e-01 6.66666667e-01 9.24552560e-01]
[3.33333333e-01 6.66666667e-01 4.08780774e-01]
[8.38831219e-01 1.61168781e-01 4.11716442e-01]
[8.38831219e-01 6.77662439e-01 4.11716442e-01]
[3.22337561e-01 1.61168781e-01 4.11716442e-01]
[1.61168781e-01 8.38831219e-01 5.88283558e-01]
[6.77662439e-01 8.38831219e-01 5.88283558e-01]
[1.61168781e-01 3.22337561e-01 5.88283558e-01]
[5.05497886e-01 4.94502114e-01 7.45049775e-01]
[5.05497886e-01 1.09957721e-02 7.45049775e-01]
[9.89004228e-01 4.94502114e-01 7.45049775e-01]
[8.27835447e-01 1.72164553e-01 9.21616891e-01]
[3.44329105e-01 1.72164553e-01 9.21616891e-01]
[8.27835447e-01 6.55670895e-01 9.21616891e-01]
[1.72164553e-01 8.27835447e-01 7.83831088e-02]
[1.72164553e-01 3.44329105e-01 7.83831088e-02]
[6.55670895e-01 8.27835447e-01 7.83831088e-02]
[4.94502114e-01 5.05497886e-01 2.54950225e-01]
[1.09957721e-02 5.05497886e-01 2.54950225e-01]
[4.94502114e-01 9.89004228e-01 2.54950225e-01]]
cellpar = Cell([[6.098078369455847, 6.88667178040389e-18, 6.743339880010834e-17], [-3.049039184727923, 5.281090782217145, 1.443887273783266e-16], [-2.691206716853612e-16, 5.04855839588677e-16, 15.245467104575235]])
forces = [[ 3.34064974e-32 -2.72797506e-48 -8.35177290e-32]
[ 1.33625990e-31 1.39794144e-47 4.17588645e-31]
[ 1.33625990e-31 1.50906282e-49 1.47765478e-48]
[ 3.53831294e-47 -6.63768391e-47 -2.00442550e-30]
[-8.35162434e-33 7.23271885e-32 5.84624103e-31]
[ 3.53831294e-47 -6.63768391e-47 -2.00442550e-30]
[-6.68129948e-32 2.31447003e-31 -5.01106374e-31]
[ 1.67032487e-31 -1.15723502e-31 -2.05572064e-48]
[-2.67251979e-31 1.15723502e-31 8.35177290e-31]
[ 1.67032487e-31 -1.73585252e-31 -4.00711520e-48]
[ 1.67032487e-31 1.15723502e-31 1.67035458e-31]
[-2.50548730e-32 -5.78617508e-32 -3.34070916e-31]
[-6.68129948e-32 2.31447003e-31 -5.01106374e-31]
[ 2.00438984e-31 -1.15723502e-31 -1.68630695e-48]
[-2.67251979e-31 1.15723502e-31 8.35177290e-31]
[ 1.62703184e-25 -3.05222511e-25 -9.21700776e-09]
[-1.62703184e-25 3.05222424e-25 9.21700776e-09]
[ 1.62703118e-25 -3.05222569e-25 -9.21700776e-09]
[-1.62703224e-25 3.05222493e-25 9.21700776e-09]
[ 1.62703193e-25 -3.05222554e-25 -9.21700776e-09]
[-1.62703201e-25 3.05222424e-25 9.21700776e-09]
[ 2.59039902e-09 -1.49556757e-09 1.07626738e-09]
[-1.67499888e-25 2.99113514e-09 1.07626738e-09]
[-2.59039902e-09 -1.49556757e-09 1.07626738e-09]
[-2.59039902e-09 1.49556757e-09 -1.07626738e-09]
[ 2.59039902e-09 1.49556757e-09 -1.07626738e-09]
[-1.39867536e-24 -2.99113514e-09 -1.07626738e-09]
[ 2.59039902e-09 -1.49556757e-09 1.07626738e-09]
[ 1.08341210e-24 2.99113514e-09 1.07626738e-09]
[-2.59039902e-09 -1.49556757e-09 1.07626738e-09]
[-2.59039902e-09 1.49556757e-09 -1.07626738e-09]
[ 2.59039902e-09 1.49556757e-09 -1.07626738e-09]
[-1.47763375e-25 -2.99113514e-09 -1.07626738e-09]
[ 2.59039902e-09 -1.49556757e-09 1.07626738e-09]
[ 1.08341210e-24 2.99113514e-09 1.07626738e-09]
[-2.59039902e-09 -1.49556757e-09 1.07626738e-09]
[-2.59039902e-09 1.49556757e-09 -1.07626738e-09]
[ 2.59039902e-09 1.49556757e-09 -1.07626738e-09]
[-8.66475878e-25 -2.99113514e-09 -1.07626738e-09]]
stress = [-2.05798043e-10 -2.05798043e-10 5.29016531e-11 1.49528415e-25
4.58375570e-26 1.36971144e-25]
energy per atom = -6.403490704436022
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0