element(s):
['N', 'Ti']
AFLOW prototype label:
AB2_tI12_141_a_e
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2124', '2.1346976', '0.64138343']
model name:
MEAM_LAMMPS_KimLee_2008_TiN__MO_070542625990_002
==== Building ASE atoms object with: ====
representative atom symbols = ['N', 'Ti']
representative atom coordinates = [[0. 0. 0. ]
[0. 0. 0.76638343]]
spacegroup = 141
cell = [[4.2124, 0, 0], [0, 4.2124, 0], [0, 0, 8.9922]]
=========================================
Step Time Energy fmax
BFGS: 0 12:12:12 -75.964148 1.737871
BFGS: 1 12:12:12 -76.108130 1.575215
BFGS: 2 12:12:12 -76.349049 1.243780
BFGS: 3 12:12:12 -76.528631 1.090032
BFGS: 4 12:12:12 -76.655502 0.919086
BFGS: 5 12:12:12 -76.739031 0.742693
BFGS: 6 12:12:12 -76.802231 0.560974
BFGS: 7 12:12:12 -76.858571 0.538332
BFGS: 8 12:12:12 -76.911372 0.473698
BFGS: 9 12:12:13 -76.956395 0.301110
BFGS: 10 12:12:13 -76.974549 0.115124
BFGS: 11 12:12:13 -76.978685 0.084874
BFGS: 12 12:12:13 -76.979599 0.126383
BFGS: 13 12:12:13 -76.980050 0.137038
BFGS: 14 12:12:13 -76.981613 0.149129
BFGS: 15 12:12:13 -76.983914 0.136237
BFGS: 16 12:12:13 -76.986594 0.080938
BFGS: 17 12:12:13 -76.987813 0.027608
BFGS: 18 12:12:13 -76.988036 0.005555
BFGS: 19 12:12:13 -76.988048 0.000507
BFGS: 20 12:12:13 -76.988049 0.000041
BFGS: 21 12:12:13 -76.988049 0.000001
BFGS: 22 12:12:13 -76.988049 0.000000
BFGS: 23 12:12:13 -76.988049 0.000000
Minimization converged after 23 steps.
Maximum force component: 4.1247050120522515e-09 eV/Angstrom
Maximum stress component: 2.9947078202527885e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['N', 'N', 'N', 'N', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[0.00000000e+00 0.00000000e+00 4.10356904e-33]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 0.00000000e+00 7.50000000e-01]
[1.60327429e-32 0.00000000e+00 7.66912168e-01]
[5.00000000e-01 5.00000000e-01 2.66912168e-01]
[0.00000000e+00 5.00000000e-01 1.69121678e-02]
[5.00000000e-01 0.00000000e+00 5.16912168e-01]
[5.00000000e-01 0.00000000e+00 9.83087832e-01]
[9.21406209e-34 5.00000000e-01 4.83087832e-01]
[5.00000000e-01 5.00000000e-01 7.33087832e-01]
[1.45341476e-32 0.00000000e+00 2.33087832e-01]]
cellpar = Cell([[4.079239132149772, -1.0937886216400611e-36, -1.0408329630965889e-39], [1.588588923528804e-37, 4.079239132149774, 2.1119884175711497e-17], [1.6731764479025188e-38, 4.531044220462963e-17, 8.644262578439227]])
forces = [[ 2.04264549e-31 1.00561009e-31 5.20645342e-49]
[ 1.79124297e-31 -7.54207564e-32 -2.13097525e-31]
[ 4.71379728e-33 -3.01683026e-31 2.13097525e-31]
[-1.61840373e-31 3.26823278e-31 3.19646288e-31]
[-1.22558729e-31 2.16203887e-26 4.12470501e-09]
[ 8.17058195e-32 2.16204390e-26 4.12470501e-09]
[-4.02636851e-32 2.16205269e-26 4.12470501e-09]
[-8.17058195e-32 2.16207281e-26 4.12470501e-09]
[-6.28506304e-33 -2.16203761e-26 -4.12470501e-09]
[-1.86980625e-31 -2.16203887e-26 -4.12470501e-09]
[-4.08529097e-32 -2.16204767e-26 -4.12470501e-09]
[ 3.05435733e-32 -2.16205772e-26 -4.12470501e-09]]
stress = [-4.48470192e-11 -4.48470192e-11 2.99470782e-10 -6.71142456e-27
2.18470781e-35 -4.90889550e-52]
energy per atom = -6.415670716767508
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0