element(s):
['Si', 'Ti']
AFLOW prototype label:
AB_oP8_62_c_c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.622', '0.55564784', '0.76753247', '0.045131924', '0.35659117', '0.17451969', '0.87348559']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Ti']
representative atom coordinates = [[0.04513192 0.25 0.35659117]
[0.17451969 0.25 0.87348559]]
spacegroup = 62
cell = [[6.622, 0, 0], [0, 3.6795, 0], [0, 0, 5.0826]]
=========================================
Step Time Energy fmax
BFGS: 0 14:47:46 -49.663663 1.672887
BFGS: 1 14:47:46 -49.868054 1.247493
BFGS: 2 14:47:46 -50.226268 1.244575
BFGS: 3 14:47:46 -50.497134 1.531015
BFGS: 4 14:47:46 -50.667363 1.559790
BFGS: 5 14:47:46 -50.791683 1.396908
BFGS: 6 14:47:46 -50.895776 1.219307
BFGS: 7 14:47:46 -50.995554 1.294608
BFGS: 8 14:47:46 -51.096105 1.337758
BFGS: 9 14:47:46 -51.193134 1.358558
BFGS: 10 14:47:46 -51.288124 1.364383
BFGS: 11 14:47:46 -51.379423 1.348555
BFGS: 12 14:47:46 -51.467331 1.310380
BFGS: 13 14:47:46 -51.552499 1.266278
BFGS: 14 14:47:46 -51.634559 1.216124
BFGS: 15 14:47:46 -51.713070 1.159770
BFGS: 16 14:47:46 -51.787540 1.097019
BFGS: 17 14:47:46 -51.857446 1.027619
BFGS: 18 14:47:46 -51.922253 0.951238
BFGS: 19 14:47:46 -51.981437 0.867441
BFGS: 20 14:47:46 -52.034519 0.775650
BFGS: 21 14:47:47 -52.081117 0.675065
BFGS: 22 14:47:47 -52.121028 0.564529
BFGS: 23 14:47:47 -52.154371 0.442233
BFGS: 24 14:47:47 -52.181504 0.300174
BFGS: 25 14:47:47 -52.203766 0.293283
BFGS: 26 14:47:47 -52.220270 0.287436
BFGS: 27 14:47:47 -52.235931 0.259735
BFGS: 28 14:47:47 -52.246923 0.242956
BFGS: 29 14:47:47 -52.253663 0.289436
BFGS: 30 14:47:47 -52.258622 0.278220
BFGS: 31 14:47:47 -52.263228 0.220905
BFGS: 32 14:47:47 -52.266960 0.131941
BFGS: 33 14:47:47 -52.268932 0.075891
BFGS: 34 14:47:47 -52.270169 0.079581
BFGS: 35 14:47:47 -52.271321 0.079331
BFGS: 36 14:47:47 -52.272048 0.061910
BFGS: 37 14:47:47 -52.272280 0.041245
BFGS: 38 14:47:47 -52.272347 0.027397
BFGS: 39 14:47:47 -52.272392 0.013890
BFGS: 40 14:47:47 -52.272420 0.006371
BFGS: 41 14:47:47 -52.272427 0.002887
BFGS: 42 14:47:47 -52.272428 0.001069
BFGS: 43 14:47:47 -52.272429 0.000705
BFGS: 44 14:47:47 -52.272429 0.000444
BFGS: 45 14:47:47 -52.272429 0.000326
BFGS: 46 14:47:47 -52.272429 0.000212
BFGS: 47 14:47:47 -52.272429 0.000085
BFGS: 48 14:47:47 -52.272429 0.000022
BFGS: 49 14:47:47 -52.272429 0.000003
BFGS: 50 14:47:47 -52.272429 0.000000
BFGS: 51 14:47:47 -52.272429 0.000000
BFGS: 52 14:47:47 -52.272429 0.000000
Minimization converged after 52 steps.
Maximum force component: 1.483594688940493e-09 eV/Angstrom
Maximum stress component: 1.0937476274591964e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[0.04185491 0.25 0.32884354]
[0.45814509 0.75 0.82884354]
[0.95814509 0.75 0.67115646]
[0.54185491 0.25 0.17115646]
[0.18470019 0.25 0.83887719]
[0.31529981 0.75 0.33887719]
[0.81529981 0.75 0.16112281]
[0.68470019 0.25 0.66112281]]
cellpar = Cell([[5.744893694394448, 1.056374548257577e-35, 0.0], [3.4589893342887083e-36, 4.210874646327667, 0.0], [0.0, 0.0, 4.9516543322569095]])
forces = [[ 1.04238261e-10 1.91673949e-46 1.16205256e-09]
[-1.04238261e-10 -1.91673949e-46 1.16205256e-09]
[-1.04238261e-10 -1.91673949e-46 -1.16205256e-09]
[ 1.04238261e-10 1.91673949e-46 -1.16205256e-09]
[ 1.48359469e-09 -1.66089719e-30 4.32437921e-10]
[-1.48359469e-09 2.49134579e-30 4.32437921e-10]
[-1.48359469e-09 1.66089719e-30 -4.32437921e-10]
[ 1.48359469e-09 2.49134579e-30 -4.32437921e-10]]
stress = [-3.61677930e-11 1.09374763e-10 -5.54117546e-12 0.00000000e+00
0.00000000e+00 7.79794520e-47]
energy per atom = -6.534053602954071
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0