element(s):
['O', 'Ti']
AFLOW prototype label:
A5B4_tI18_87_ah_h
Parameter names:
['a', 'c/a', 'x2', 'y2', 'x3', 'y3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.7635', '0.62551933', '0.81391185', '0.41256449', '0.717592', '0.11164628']
model name:
MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'Ti']
representative atom coordinates = [[0. 0. 0. ]
[0.81391185 0.41256449 0. ]
[0.717592 0.11164628 0. ]]
spacegroup = 87
cell = [[6.7635, 0, 0], [0, 6.7635, 0], [0, 0, 4.2307]]
=========================================
Step Time Energy fmax
BFGS: 0 22:20:00 -85.057409 7.045461
BFGS: 1 22:20:00 -86.886284 6.778520
BFGS: 2 22:20:00 -88.516234 6.513479
BFGS: 3 22:20:00 -89.957835 6.209649
BFGS: 4 22:20:00 -91.237870 5.879235
BFGS: 5 22:20:00 -92.377440 5.529702
BFGS: 6 22:20:00 -93.393914 5.183243
BFGS: 7 22:20:00 -94.310443 4.862832
BFGS: 8 22:20:00 -95.144573 4.539150
BFGS: 9 22:20:00 -95.903685 4.211973
BFGS: 10 22:20:00 -96.591999 3.883847
BFGS: 11 22:20:00 -97.212637 3.554795
BFGS: 12 22:20:00 -97.768895 3.228372
BFGS: 13 22:20:00 -98.268125 2.915537
BFGS: 14 22:20:00 -98.713744 2.613668
BFGS: 15 22:20:00 -99.107925 2.318642
BFGS: 16 22:20:00 -99.453266 2.031857
BFGS: 17 22:20:00 -99.752258 1.754004
BFGS: 18 22:20:00 -100.006995 1.481622
BFGS: 19 22:20:00 -100.218096 1.204441
BFGS: 20 22:20:00 -100.384823 0.927586
BFGS: 21 22:20:00 -100.508005 0.657009
BFGS: 22 22:20:00 -100.589030 0.425089
BFGS: 23 22:20:00 -100.628596 0.212609
BFGS: 24 22:20:00 -100.633998 0.115747
BFGS: 25 22:20:00 -100.635386 0.091235
BFGS: 26 22:20:00 -100.638141 0.043578
BFGS: 27 22:20:00 -100.638713 0.039909
BFGS: 28 22:20:00 -100.638976 0.040649
BFGS: 29 22:20:00 -100.639152 0.036540
BFGS: 30 22:20:00 -100.639303 0.024938
BFGS: 31 22:20:00 -100.639361 0.014777
BFGS: 32 22:20:00 -100.639386 0.009252
BFGS: 33 22:20:00 -100.639406 0.009413
BFGS: 34 22:20:00 -100.639423 0.007019
BFGS: 35 22:20:00 -100.639432 0.003473
BFGS: 36 22:20:00 -100.639435 0.002518
BFGS: 37 22:20:00 -100.639437 0.002213
BFGS: 38 22:20:00 -100.639438 0.001860
BFGS: 39 22:20:00 -100.639439 0.001215
BFGS: 40 22:20:00 -100.639439 0.001108
BFGS: 41 22:20:00 -100.639440 0.000743
BFGS: 42 22:20:00 -100.639440 0.000381
BFGS: 43 22:20:00 -100.639440 0.000109
BFGS: 44 22:20:00 -100.639440 0.000016
BFGS: 45 22:20:00 -100.639440 0.000002
BFGS: 46 22:20:00 -100.639440 0.000000
BFGS: 47 22:20:00 -100.639440 0.000000
BFGS: 48 22:20:00 -100.639440 0.000000
Minimization converged after 48 steps.
Maximum force component: 2.6921926458978186e-09 eV/Angstrom
Maximum stress component: 1.465631407117746e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[7.99033057e-01 3.73527264e-01 0.00000000e+00]
[2.00966943e-01 6.26472736e-01 1.54659585e-33]
[6.26472736e-01 7.99033057e-01 0.00000000e+00]
[3.73527264e-01 2.00966943e-01 3.86648962e-34]
[2.99033057e-01 8.73527264e-01 5.00000000e-01]
[7.00966943e-01 1.26472736e-01 5.00000000e-01]
[1.26472736e-01 2.99033057e-01 5.00000000e-01]
[8.73527264e-01 7.00966943e-01 5.00000000e-01]
[7.00644962e-01 1.07599124e-01 0.00000000e+00]
[2.99355038e-01 8.92400876e-01 0.00000000e+00]
[8.92400876e-01 7.00644962e-01 0.00000000e+00]
[1.07599124e-01 2.99355038e-01 0.00000000e+00]
[2.00644962e-01 6.07599124e-01 5.00000000e-01]
[7.99355038e-01 3.92400876e-01 5.00000000e-01]
[3.92400876e-01 2.00644962e-01 5.00000000e-01]
[6.07599124e-01 7.99355038e-01 5.00000000e-01]]
cellpar = Cell([[6.323196358308485, -3.272363942472974e-19, -1.6336157911111978e-31], [3.2723639424729757e-19, 6.323196358308488, -2.5592544970553722e-17], [-8.249690190530281e-32, -1.6141410798962088e-17, 3.9848651052860165]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-2.36907122e-09 9.29120387e-10 -3.76052620e-27]
[ 2.36907122e-09 -9.29120387e-10 3.76052467e-27]
[-9.29120387e-10 -2.36907122e-09 9.58859383e-27]
[ 9.29120387e-10 2.36907122e-09 -9.58860611e-27]
[-2.36907122e-09 9.29120387e-10 -3.76052774e-27]
[ 2.36907122e-09 -9.29120387e-10 3.76052774e-27]
[-9.29120387e-10 -2.36907122e-09 9.58858769e-27]
[ 9.29120387e-10 2.36907122e-09 -9.58859997e-27]
[ 2.69219265e-09 1.24040481e-09 -5.02042229e-27]
[-2.69219265e-09 -1.24040481e-09 5.02042229e-27]
[-1.24040481e-09 2.69219265e-09 -1.08963976e-26]
[ 1.24040481e-09 -2.69219265e-09 1.08963976e-26]
[ 2.69219265e-09 1.24040481e-09 -5.02042229e-27]
[-2.69219265e-09 -1.24040481e-09 5.02042229e-27]
[-1.24040481e-09 2.69219265e-09 -1.08963976e-26]
[ 1.24040481e-09 -2.69219265e-09 1.08963976e-26]]
stress = [-9.85710603e-11 -9.85710603e-11 1.46563141e-10 2.75001164e-26
-3.24571652e-42 8.84307105e-47]
energy per atom = -5.591080010867315
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0