element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_82_2g_g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8464', '0.57415446', '0.7098581', '0.73062541', '0.53483226', '0.50330805', '0.79536838', '0.17467696', '0.17694735', '0.32452774', '0.76675232'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.7098581 0.23062541 0.28483226] [0.50330805 0.29536838 0.92467696] [0.67694735 0.32452774 0.01675232]] spacegroup = 82 cell = [[8.8464, 0, 0], [0, 8.8464, 0], [0, 0, 5.0792]] ========================================= Step Time Energy fmax BFGS: 0 13:54:29 -160.581171 0.590920 BFGS: 1 13:54:29 -160.623091 0.450023 BFGS: 2 13:54:29 -160.696594 0.307963 BFGS: 3 13:54:29 -160.708798 0.174189 BFGS: 4 13:54:29 -160.715562 0.102221 BFGS: 5 13:54:29 -160.719428 0.118317 BFGS: 6 13:54:29 -160.727140 0.172627 BFGS: 7 13:54:29 -160.731277 0.112991 BFGS: 8 13:54:29 -160.732650 0.060397 BFGS: 9 13:54:29 -160.733016 0.064811 BFGS: 10 13:54:29 -160.733570 0.068380 BFGS: 11 13:54:29 -160.734774 0.091798 BFGS: 12 13:54:29 -160.736959 0.122336 BFGS: 13 13:54:29 -160.739832 0.107137 BFGS: 14 13:54:29 -160.741988 0.067324 BFGS: 15 13:54:29 -160.742880 0.041057 BFGS: 16 13:54:29 -160.743267 0.033968 BFGS: 17 13:54:29 -160.743508 0.037205 BFGS: 18 13:54:29 -160.743663 0.041548 BFGS: 19 13:54:29 -160.743811 0.045214 BFGS: 20 13:54:29 -160.744011 0.047800 BFGS: 21 13:54:29 -160.744364 0.051183 BFGS: 22 13:54:29 -160.744877 0.058710 BFGS: 23 13:54:29 -160.745417 0.043363 BFGS: 24 13:54:29 -160.745871 0.029362 BFGS: 25 13:54:29 -160.746332 0.040839 BFGS: 26 13:54:29 -160.747018 0.064592 BFGS: 27 13:54:29 -160.747909 0.070704 BFGS: 28 13:54:29 -160.748564 0.042635 BFGS: 29 13:54:29 -160.748768 0.012863 BFGS: 30 13:54:29 -160.748805 0.010419 BFGS: 31 13:54:29 -160.748827 0.009295 BFGS: 32 13:54:29 -160.748868 0.012261 BFGS: 33 13:54:29 -160.748912 0.010776 BFGS: 34 13:54:29 -160.748944 0.009566 BFGS: 35 13:54:29 -160.748964 0.010868 BFGS: 36 13:54:29 -160.748991 0.012135 BFGS: 37 13:54:29 -160.749053 0.016801 BFGS: 38 13:54:29 -160.749197 0.027252 BFGS: 39 13:54:29 -160.749488 0.037466 BFGS: 40 13:54:29 -160.749884 0.036596 BFGS: 41 13:54:30 -160.750198 0.020990 BFGS: 42 13:54:30 -160.750327 0.003649 BFGS: 43 13:54:30 -160.750335 0.000679 BFGS: 44 13:54:30 -160.750336 0.000312 BFGS: 45 13:54:30 -160.750336 0.000126 BFGS: 46 13:54:30 -160.750336 0.000009 BFGS: 47 13:54:30 -160.750336 0.000004 BFGS: 48 13:54:30 -160.750336 0.000001 BFGS: 49 13:54:30 -160.750336 0.000000 BFGS: 50 13:54:30 -160.750336 0.000000 BFGS: 51 13:54:30 -160.750336 0.000000 Minimization converged after 51 steps. Maximum force component: 4.1390880679489936e-09 eV/Angstrom Maximum stress component: 1.214073372363772e-10 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 = [[0.70375457 0.23565539 0.30655971] [0.29624543 0.76434461 0.30655971] [0.23565539 0.29624543 0.69344029] [0.76434461 0.70375457 0.69344029] [0.20375457 0.73565539 0.80655971] [0.79624543 0.26434461 0.80655971] [0.73565539 0.79624543 0.19344029] [0.26434461 0.20375457 0.19344029] [0.50549607 0.29663436 0.92475161] [0.49450393 0.70336564 0.92475161] [0.29663436 0.49450393 0.07524839] [0.70336564 0.50549607 0.07524839] [0.00549607 0.79663436 0.42475161] [0.99450393 0.20336564 0.42475161] [0.79663436 0.99450393 0.57524839] [0.20336564 0.00549607 0.57524839] [0.67721543 0.32553261 0.02827986] [0.32278457 0.67446739 0.02827986] [0.32553261 0.32278457 0.97172014] [0.67446739 0.67721543 0.97172014] [0.17721543 0.82553261 0.52827986] [0.82278457 0.17446739 0.52827986] [0.82553261 0.82278457 0.47172014] [0.17446739 0.17721543 0.47172014]] cellpar = Cell([[8.907843409801796, 9.06430092265425e-19, -8.963038487469054e-36], [-9.064300922654242e-19, 8.907843409801789, -1.5217729787095067e-19], [5.58322107183945e-36, -8.812239804953864e-20, 5.061350090640226]]) forces = [[ 1.18741505e-09 -8.60889466e-10 2.69715997e-09] [-1.18741505e-09 8.60889466e-10 2.69715997e-09] [-8.60889466e-10 -1.18741505e-09 -2.69715997e-09] [ 8.60889466e-10 1.18741505e-09 -2.69715997e-09] [ 1.18741505e-09 -8.60889466e-10 2.69715997e-09] [-1.18741505e-09 8.60889466e-10 2.69715997e-09] [-8.60889466e-10 -1.18741505e-09 -2.69715997e-09] [ 8.60889466e-10 1.18741505e-09 -2.69715997e-09] [ 7.41595535e-10 9.17314422e-10 7.12172614e-10] [-7.41595535e-10 -9.17314422e-10 7.12172614e-10] [ 9.17314422e-10 -7.41595535e-10 -7.12172614e-10] [-9.17314422e-10 7.41595535e-10 -7.12172614e-10] [ 7.41595535e-10 9.17314422e-10 7.12172614e-10] [-7.41595535e-10 -9.17314422e-10 7.12172614e-10] [ 9.17314422e-10 -7.41595535e-10 -7.12172614e-10] [-9.17314422e-10 7.41595535e-10 -7.12172614e-10] [ 1.02498093e-09 -4.50922473e-10 -4.13908807e-09] [-1.02498093e-09 4.50922473e-10 -4.13908807e-09] [-4.50922473e-10 -1.02498093e-09 4.13908807e-09] [ 4.50922473e-10 1.02498093e-09 4.13908807e-09] [ 1.02498093e-09 -4.50922473e-10 -4.13908807e-09] [-1.02498093e-09 4.50922473e-10 -4.13908807e-09] [-4.50922473e-10 -1.02498093e-09 4.13908807e-09] [ 4.50922473e-10 1.02498093e-09 4.13908807e-09]] stress = [ 7.14608358e-11 7.14608358e-11 1.21407337e-10 -2.52026819e-28 -3.55925488e-47 6.10198056e-46] energy per atom = -6.69793064932962 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0