element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_aef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.1635', '0.72900076', '0.92398441', '153.4978', '0.93326629', '0.62687248', '0.80268559', '0.043703146', '0.5600194', '0.64096423', '0.66369039'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.06673371 0.25 ] [0.87312752 0.30268559 0.95629685] [0.4399806 0.64096423 0.33630961]] spacegroup = 15 cell = [[11.1635, 0, 0], [0, 8.1382, 0], [-9.2309817169148, 0, 4.6028402700925]] ========================================= Step Time Energy fmax BFGS: 0 11:38:59 -158.692351 1.6884 BFGS: 1 11:38:59 -158.987230 1.0199 BFGS: 2 11:38:59 -159.225086 0.6761 BFGS: 3 11:38:59 -159.251611 0.6563 BFGS: 4 11:38:59 -159.313097 0.6509 BFGS: 5 11:38:59 -159.376597 0.5922 BFGS: 6 11:38:59 -159.431780 0.5553 BFGS: 7 11:38:59 -159.475698 0.4719 BFGS: 8 11:38:59 -159.506331 0.3343 BFGS: 9 11:38:59 -159.525843 0.2047 BFGS: 10 11:38:59 -159.540950 0.3108 BFGS: 11 11:38:59 -159.562459 0.4221 BFGS: 12 11:38:59 -159.588545 0.4839 BFGS: 13 11:38:59 -159.618054 0.5028 BFGS: 14 11:38:59 -159.649260 0.4848 BFGS: 15 11:38:59 -159.680168 0.4348 BFGS: 16 11:38:59 -159.708579 0.3575 BFGS: 17 11:38:59 -159.732192 0.2619 BFGS: 18 11:38:59 -159.748890 0.1825 BFGS: 19 11:38:59 -159.756649 0.1778 BFGS: 20 11:38:59 -159.764898 0.1877 BFGS: 21 11:38:59 -159.775315 0.1681 BFGS: 22 11:38:59 -159.781646 0.1038 BFGS: 23 11:38:59 -159.784991 0.1024 BFGS: 24 11:39:00 -159.788065 0.1057 BFGS: 25 11:39:00 -159.792051 0.1268 BFGS: 26 11:39:00 -159.796909 0.1426 BFGS: 27 11:39:00 -159.801331 0.1434 BFGS: 28 11:39:00 -159.803807 0.1349 BFGS: 29 11:39:00 -159.805309 0.1280 BFGS: 30 11:39:00 -159.807555 0.1333 BFGS: 31 11:39:00 -159.812339 0.1599 BFGS: 32 11:39:00 -159.818690 0.2050 BFGS: 33 11:39:00 -159.825835 0.2359 BFGS: 34 11:39:00 -159.833479 0.2474 BFGS: 35 11:39:00 -159.841251 0.2440 BFGS: 36 11:39:00 -159.848778 0.2284 BFGS: 37 11:39:00 -159.855698 0.2029 BFGS: 38 11:39:00 -159.861690 0.1691 BFGS: 39 11:39:00 -159.866446 0.1284 BFGS: 40 11:39:00 -159.869778 0.0826 BFGS: 41 11:39:00 -159.871534 0.0752 BFGS: 42 11:39:00 -159.871864 0.0725 BFGS: 43 11:39:00 -159.872123 0.0714 BFGS: 44 11:39:00 -159.873134 0.0800 BFGS: 45 11:39:00 -159.875014 0.1225 BFGS: 46 11:39:00 -159.877692 0.1650 BFGS: 47 11:39:00 -159.880789 0.1885 BFGS: 48 11:39:00 -159.884148 0.1980 BFGS: 49 11:39:00 -159.887606 0.1966 BFGS: 50 11:39:00 -159.891013 0.1867 BFGS: 51 11:39:00 -159.894229 0.1698 BFGS: 52 11:39:00 -159.897124 0.1472 BFGS: 53 11:39:00 -159.899580 0.1196 BFGS: 54 11:39:00 -159.901494 0.0878 BFGS: 55 11:39:00 -159.902772 0.0520 BFGS: 56 11:39:00 -159.903325 0.0119 BFGS: 57 11:39:00 -159.903353 0.0050 BFGS: 58 11:39:00 -159.903367 0.0042 BFGS: 59 11:39:00 -159.903371 0.0040 BFGS: 60 11:39:00 -159.903372 0.0041 BFGS: 61 11:39:00 -159.903373 0.0042 BFGS: 62 11:39:00 -159.903376 0.0044 BFGS: 63 11:39:00 -159.903383 0.0060 BFGS: 64 11:39:00 -159.903397 0.0101 BFGS: 65 11:39:00 -159.903422 0.0136 BFGS: 66 11:39:00 -159.903455 0.0132 BFGS: 67 11:39:00 -159.903480 0.0076 BFGS: 68 11:39:00 -159.903488 0.0020 BFGS: 69 11:39:00 -159.903490 0.0005 BFGS: 70 11:39:00 -159.903490 0.0003 BFGS: 71 11:39:00 -159.903490 0.0001 BFGS: 72 11:39:01 -159.903490 0.0000 BFGS: 73 11:39:01 -159.903490 0.0000 BFGS: 74 11:39:01 -159.903490 0.0000 BFGS: 75 11:39:01 -159.903490 0.0000 BFGS: 76 11:39:01 -159.903490 0.0000 BFGS: 77 11:39:01 -159.903490 0.0000 BFGS: 78 11:39:01 -159.903490 0.0000 BFGS: 79 11:39:01 -159.903490 0.0000 Minimization converged after 79 steps. Maximum force component: 1.308525319348997e-09 eV/Angstrom Maximum stress component: 8.656140552627026e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.74171423e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 9.73593093e-02 2.50000000e-01] [5.00000000e-01 5.97359309e-01 2.50000000e-01] [1.00000000e+00 9.02640691e-01 7.50000000e-01] [5.00000000e-01 4.02640691e-01 7.50000000e-01] [8.29907833e-01 2.82105817e-01 8.94860742e-01] [1.70092167e-01 2.82105817e-01 6.05139258e-01] [3.29907833e-01 7.82105817e-01 8.94860742e-01] [6.70092167e-01 7.82105817e-01 6.05139258e-01] [1.70092167e-01 7.17894183e-01 1.05139258e-01] [8.29907833e-01 7.17894183e-01 3.94860742e-01] [6.70092167e-01 2.17894183e-01 1.05139258e-01] [3.29907833e-01 2.17894183e-01 3.94860742e-01] [4.59984719e-01 6.49569197e-01 3.64862390e-01] [5.40015281e-01 6.49569197e-01 1.35137610e-01] [9.59984719e-01 1.49569197e-01 3.64862390e-01] [4.00152814e-02 1.49569197e-01 1.35137610e-01] [5.40015281e-01 3.50430803e-01 6.35137610e-01] [4.59984719e-01 3.50430803e-01 8.64862390e-01] [4.00152814e-02 8.50430803e-01 6.35137610e-01] [9.59984719e-01 8.50430803e-01 8.64862390e-01]] cellpar = Cell([[11.090338077540784, 3.917076310888592e-18, 0.24332125396015516], [2.7457209056410674e-18, 8.703971643336265, 1.568776743256893e-17], [-9.070909662485635, 5.907332793486134e-18, 4.5817190181811895]]) forces = [[ 4.33198376e-48 1.37324459e-29 2.47509328e-47] [-3.57784300e-30 1.02993344e-29 1.80716951e-30] [-3.57784300e-30 -8.58277869e-30 1.80716951e-30] [-3.03104712e-30 5.14966721e-30 1.81916617e-30] [-1.35010731e-28 -4.27985807e-10 -7.71388289e-28] [-1.35557527e-28 -4.27985807e-10 -7.71400286e-28] [ 1.33221810e-28 4.27985807e-10 7.72291874e-28] [ 1.33221810e-28 4.27985807e-10 7.72291874e-28] [ 1.74884076e-10 1.30852532e-09 -3.30343844e-10] [-1.74884076e-10 1.30852532e-09 3.30343844e-10] [ 1.74884076e-10 1.30852532e-09 -3.30343844e-10] [-1.74884076e-10 1.30852532e-09 3.30343844e-10] [-1.74884076e-10 -1.30852532e-09 3.30343844e-10] [ 1.74884076e-10 -1.30852532e-09 -3.30343844e-10] [-1.74884076e-10 -1.30852532e-09 3.30343844e-10] [ 1.74884076e-10 -1.30852532e-09 -3.30343844e-10] [-1.09541602e-09 -1.20375660e-09 -5.94232358e-10] [ 1.09541602e-09 -1.20375660e-09 5.94232358e-10] [-1.09541602e-09 -1.20375660e-09 -5.94232358e-10] [ 1.09541602e-09 -1.20375660e-09 5.94232358e-10] [ 1.09541602e-09 1.20375660e-09 5.94232358e-10] [-1.09541602e-09 1.20375660e-09 -5.94232358e-10] [ 1.09541602e-09 1.20375660e-09 5.94232358e-10] [-1.09541602e-09 1.20375660e-09 -5.94232358e-10]] stress = [ 3.06191327e-11 -8.65614055e-11 -6.40742363e-11 6.02797006e-27 1.59409642e-11 -1.52678049e-27] energy per atom = -6.662645417076953 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0