element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP8_186_ab_ab
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0934', '3.2733562', '0.00019436728', '0.18764075', '0.74957521', '0.93758968']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'Si', 'Si']
representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.9436728e-04]
[3.3333333e-01 6.6666667e-01 7.4957521e-01]
[0.0000000e+00 0.0000000e+00 1.8764075e-01]
[3.3333333e-01 6.6666667e-01 9.3758968e-01]]
spacegroup = 186
cell = [[3.0934, 0, 0], [-1.5467, 2.6789629840668, 0], [0, 0, 10.1258]]
=========================================
Step Time Energy fmax
BFGS: 0 13:12:10 -18.398407 21.639077
BFGS: 1 13:12:10 -21.469819 19.829617
BFGS: 2 13:12:10 -24.019413 18.400068
BFGS: 3 13:12:10 -26.436157 16.487696
BFGS: 4 13:12:10 -28.554696 15.147022
BFGS: 5 13:12:10 -30.441585 13.765643
BFGS: 6 13:12:10 -32.156526 12.580185
BFGS: 7 13:12:10 -33.682838 11.330617
BFGS: 8 13:12:10 -35.067619 10.290718
BFGS: 9 13:12:10 -36.326381 10.002827
BFGS: 10 13:12:10 -37.493131 10.056837
BFGS: 11 13:12:10 -38.635590 10.148592
BFGS: 12 13:12:10 -39.767357 10.186943
BFGS: 13 13:12:11 -40.902076 10.147608
BFGS: 14 13:12:11 -42.031273 10.029878
BFGS: 15 13:12:11 -43.145761 9.828632
BFGS: 16 13:12:11 -44.235254 9.531058
BFGS: 17 13:12:11 -45.287673 9.113891
BFGS: 18 13:12:11 -46.288649 8.541076
BFGS: 19 13:12:11 -47.222253 7.760864
BFGS: 20 13:12:11 -48.073187 6.697532
BFGS: 21 13:12:11 -48.823068 5.232459
BFGS: 22 13:12:11 -49.418027 3.201145
BFGS: 23 13:12:11 -49.688893 0.870486
BFGS: 24 13:12:11 -49.707696 0.581114
BFGS: 25 13:12:11 -49.726780 0.924423
BFGS: 26 13:12:11 -49.737601 1.451991
BFGS: 27 13:12:11 -49.832481 3.038928
BFGS: 28 13:12:11 -50.143640 5.111812
BFGS: 29 13:12:11 -50.231232 3.473030
BFGS: 30 13:12:11 -50.367398 4.126501
BFGS: 31 13:12:12 -50.440266 3.835354
BFGS: 32 13:12:12 -50.491822 3.255947
BFGS: 33 13:12:12 -50.500129 3.246656
BFGS: 34 13:12:12 -50.545063 3.543084
BFGS: 35 13:12:12 -50.562391 3.760021
BFGS: 36 13:12:12 -50.642209 4.514634
BFGS: 37 13:12:12 -50.750738 5.116904
BFGS: 38 13:12:12 -50.897028 5.572445
BFGS: 39 13:12:12 -51.058397 5.933798
BFGS: 40 13:12:12 -51.247871 5.619408
BFGS: 41 13:12:12 -51.471380 4.840523
BFGS: 42 13:12:12 -51.705243 3.709502
BFGS: 43 13:12:12 -51.893035 2.114960
BFGS: 44 13:12:12 -51.996432 1.719298
BFGS: 45 13:12:12 -52.000679 1.597832
BFGS: 46 13:12:12 -52.014908 0.052624
BFGS: 47 13:12:12 -52.014974 0.014473
BFGS: 48 13:12:12 -52.014979 0.002433
BFGS: 49 13:12:12 -52.014979 0.000976
BFGS: 50 13:12:12 -52.014979 0.000004
BFGS: 51 13:12:12 -52.014979 0.000000
BFGS: 52 13:12:12 -52.014979 0.000000
Minimization converged after 52 steps.
Maximum force component: 2.6689785381783793e-09 eV/Angstrom
Maximum stress component: 1.1383518263041368e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si']
basis = [[1.84787771e-34 1.28006596e-33 9.99979453e-01]
[1.67532998e-33 1.80775417e-34 4.99979453e-01]
[3.33333333e-01 6.66666667e-01 7.49990918e-01]
[6.66666667e-01 3.33333333e-01 2.49990918e-01]
[4.47883097e-35 7.35856606e-36 1.87535157e-01]
[8.13538996e-36 5.11181201e-35 6.87535157e-01]
[3.33333333e-01 6.66666667e-01 9.37494480e-01]
[6.66666667e-01 3.33333333e-01 4.37494480e-01]]
cellpar = Cell([[3.5260807458440877, -1.513111825306037e-17, 5.124988213624897e-36], [-1.7630403729220439, 3.053675501696161, 8.959206744000745e-36], [-8.600678724658137e-36, 1.4080000284704642e-35, 11.513761878716934]])
forces = [[ 1.62259256e-30 4.01487537e-31 -2.66897854e-09]
[-1.15899469e-31 1.00371884e-30 -2.66897854e-09]
[-4.60871553e-46 7.54483663e-46 6.16970530e-10]
[-4.60871553e-46 7.54483663e-46 6.16970530e-10]
[ 1.15899469e-30 -4.01487537e-31 7.58944907e-10]
[-5.66925162e-46 9.28101920e-46 7.58944907e-10]
[-3.70878300e-30 1.59719110e-45 1.29307064e-09]
[ 3.24518512e-30 -4.01487537e-30 1.29307064e-09]]
stress = [-2.96550867e-12 -2.96550867e-12 -1.13835183e-10 -4.67432675e-34
8.09617143e-34 1.16140336e-27]
energy per atom = -6.501872340125086
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0