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 15:47:27 -160.581171 0.5909 BFGS: 1 15:47:28 -160.623091 0.4500 BFGS: 2 15:47:28 -160.696594 0.3080 BFGS: 3 15:47:28 -160.708798 0.1742 BFGS: 4 15:47:28 -160.715562 0.1022 BFGS: 5 15:47:28 -160.719428 0.1183 BFGS: 6 15:47:28 -160.727140 0.1726 BFGS: 7 15:47:28 -160.731277 0.1130 BFGS: 8 15:47:28 -160.732650 0.0604 BFGS: 9 15:47:28 -160.733016 0.0648 BFGS: 10 15:47:28 -160.733570 0.0684 BFGS: 11 15:47:28 -160.734774 0.0918 BFGS: 12 15:47:29 -160.736959 0.1223 BFGS: 13 15:47:29 -160.739832 0.1071 BFGS: 14 15:47:29 -160.741988 0.0673 BFGS: 15 15:47:29 -160.742880 0.0411 BFGS: 16 15:47:30 -160.743267 0.0340 BFGS: 17 15:47:30 -160.743508 0.0372 BFGS: 18 15:47:30 -160.743663 0.0415 BFGS: 19 15:47:30 -160.743811 0.0452 BFGS: 20 15:47:30 -160.744011 0.0478 BFGS: 21 15:47:30 -160.744364 0.0512 BFGS: 22 15:47:30 -160.744877 0.0587 BFGS: 23 15:47:30 -160.745417 0.0434 BFGS: 24 15:47:31 -160.745871 0.0294 BFGS: 25 15:47:31 -160.746332 0.0408 BFGS: 26 15:47:31 -160.747018 0.0646 BFGS: 27 15:47:31 -160.747909 0.0707 BFGS: 28 15:47:31 -160.748564 0.0426 BFGS: 29 15:47:31 -160.748768 0.0129 BFGS: 30 15:47:31 -160.748805 0.0104 BFGS: 31 15:47:32 -160.748827 0.0093 BFGS: 32 15:47:32 -160.748868 0.0123 BFGS: 33 15:47:32 -160.748912 0.0108 BFGS: 34 15:47:33 -160.748944 0.0096 BFGS: 35 15:47:33 -160.748964 0.0109 BFGS: 36 15:47:33 -160.748991 0.0121 BFGS: 37 15:47:34 -160.749053 0.0168 BFGS: 38 15:47:34 -160.749197 0.0273 BFGS: 39 15:47:34 -160.749488 0.0375 BFGS: 40 15:47:35 -160.749884 0.0366 BFGS: 41 15:47:36 -160.750198 0.0210 BFGS: 42 15:47:36 -160.750327 0.0036 BFGS: 43 15:47:36 -160.750335 0.0007 BFGS: 44 15:47:36 -160.750336 0.0003 BFGS: 45 15:47:37 -160.750336 0.0001 BFGS: 46 15:47:37 -160.750336 0.0000 BFGS: 47 15:47:37 -160.750336 0.0000 BFGS: 48 15:47:38 -160.750336 0.0000 BFGS: 49 15:47:38 -160.750336 0.0000 BFGS: 50 15:47:38 -160.750336 0.0000 BFGS: 51 15:47:38 -160.750336 0.0000 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