element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_acde_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.638', '0.55248756', '1.110618', '0.59438243', '0.78748737', '0.96823305', '0.88080147', '0.76845321', '0.1153516'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.59438243 0.25 ] [0.25 0. 0.78748737] [0.25 0.5 0.96823305] [0.88080147 0.76845321 0.1153516 ]] spacegroup = 54 cell = [[7.638, 0, 0], [0, 4.2199, 0], [0, 0, 8.4829]] ========================================= Step Time Energy fmax BFGS: 0 15:47:21 -33.650919 1.7581 BFGS: 1 15:47:21 -34.021196 1.5049 BFGS: 2 15:47:21 -34.539313 0.9650 BFGS: 3 15:47:22 -34.789407 0.4636 BFGS: 4 15:47:22 -34.855093 0.4590 BFGS: 5 15:47:23 -34.895984 0.3644 BFGS: 6 15:47:23 -34.926755 0.2478 BFGS: 7 15:47:23 -34.935687 0.2462 BFGS: 8 15:47:24 -34.944673 0.2398 BFGS: 9 15:47:24 -34.958110 0.2330 BFGS: 10 15:47:25 -34.978495 0.2288 BFGS: 11 15:47:25 -34.997564 0.2276 BFGS: 12 15:47:25 -35.009541 0.2269 BFGS: 13 15:47:26 -35.020465 0.2421 BFGS: 14 15:47:26 -35.037002 0.2973 BFGS: 15 15:47:27 -35.054486 0.3146 BFGS: 16 15:47:27 -35.072423 0.3077 BFGS: 17 15:47:28 -35.089979 0.2848 BFGS: 18 15:47:29 -35.106455 0.2511 BFGS: 19 15:47:29 -35.121301 0.2105 BFGS: 20 15:47:30 -35.134218 0.1655 BFGS: 21 15:47:31 -35.145077 0.1281 BFGS: 22 15:47:32 -35.153862 0.1129 BFGS: 23 15:47:33 -35.160760 0.1004 BFGS: 24 15:47:34 -35.166096 0.0941 BFGS: 25 15:47:34 -35.170526 0.0928 BFGS: 26 15:47:35 -35.175355 0.1211 BFGS: 27 15:47:35 -35.182312 0.1489 BFGS: 28 15:47:36 -35.192914 0.1451 BFGS: 29 15:47:36 -35.200168 0.0863 BFGS: 30 15:47:37 -35.202380 0.0502 BFGS: 31 15:47:37 -35.202895 0.0483 BFGS: 32 15:47:38 -35.203112 0.0495 BFGS: 33 15:47:38 -35.203278 0.0516 BFGS: 34 15:47:38 -35.203523 0.0546 BFGS: 35 15:47:39 -35.203875 0.0574 BFGS: 36 15:47:39 -35.204607 0.0602 BFGS: 37 15:47:40 -35.206133 0.0611 BFGS: 38 15:47:41 -35.208542 0.0696 BFGS: 39 15:47:41 -35.211055 0.0703 BFGS: 40 15:47:42 -35.213366 0.0670 BFGS: 41 15:47:42 -35.215445 0.0618 BFGS: 42 15:47:43 -35.217214 0.0558 BFGS: 43 15:47:43 -35.218606 0.0490 BFGS: 44 15:47:43 -35.219581 0.0408 BFGS: 45 15:47:44 -35.220071 0.0304 BFGS: 46 15:47:44 -35.220324 0.0199 BFGS: 47 15:47:44 -35.220529 0.0164 BFGS: 48 15:47:45 -35.220562 0.0151 BFGS: 49 15:47:45 -35.220573 0.0146 BFGS: 50 15:47:46 -35.220591 0.0141 BFGS: 51 15:47:47 -35.220635 0.0149 BFGS: 52 15:47:48 -35.220736 0.0160 BFGS: 53 15:47:48 -35.220960 0.0167 BFGS: 54 15:47:49 -35.221352 0.0151 BFGS: 55 15:47:49 -35.221795 0.0125 BFGS: 56 15:47:50 -35.222032 0.0054 BFGS: 57 15:47:50 -35.222082 0.0016 BFGS: 58 15:47:51 -35.222086 0.0010 BFGS: 59 15:47:51 -35.222087 0.0005 BFGS: 60 15:47:52 -35.222087 0.0001 BFGS: 61 15:47:52 -35.222087 0.0000 BFGS: 62 15:47:52 -35.222087 0.0000 BFGS: 63 15:47:52 -35.222087 0.0000 BFGS: 64 15:47:53 -35.222087 0.0000 BFGS: 65 15:47:53 -35.222087 0.0000 BFGS: 66 15:47:54 -35.222087 0.0000 Minimization converged after 66 steps. Maximum force component: 2.5635211136471572e-09 eV/Angstrom Maximum stress component: 5.002118983679067e-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] [5.00000000e-01 7.54859063e-53 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.54859063e-53 5.00000000e-01] [0.00000000e+00 6.46372251e-01 2.50000000e-01] [5.00000000e-01 3.53627749e-01 2.50000000e-01] [6.36844406e-34 3.53627749e-01 7.50000000e-01] [5.00000000e-01 6.46372251e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 8.11361356e-01] [7.50000000e-01 8.28726997e-36 6.88638644e-01] [7.50000000e-01 0.00000000e+00 1.88638644e-01] [2.50000000e-01 1.29169617e-35 3.11361356e-01] [2.50000000e-01 5.00000000e-01 9.43625478e-01] [7.50000000e-01 5.00000000e-01 5.56374522e-01] [7.50000000e-01 5.00000000e-01 5.63745218e-02] [2.50000000e-01 5.00000000e-01 4.43625478e-01] [8.78698955e-01 7.67291930e-01 1.21672858e-01] [6.21301045e-01 2.32708070e-01 1.21672858e-01] [1.21301045e-01 7.67291930e-01 3.78327142e-01] [3.78698955e-01 2.32708070e-01 3.78327142e-01] [1.21301045e-01 2.32708070e-01 8.78327142e-01] [3.78698955e-01 7.67291930e-01 8.78327142e-01] [8.78698955e-01 2.32708070e-01 6.21672858e-01] [6.21301045e-01 7.67291930e-01 6.21672858e-01]] cellpar = Cell([[7.77158428849952, -3.374281782990982e-36, 0.0], [8.635476259813516e-36, 4.425933333541624, 0.0], [0.0, 0.0, 8.896265553106145]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.83168689e-31 -8.87008540e-10 8.77239512e-31] [ 1.91584344e-31 8.87008540e-10 1.75447902e-30] [ 1.73064992e-45 8.87008540e-10 8.77239512e-31] [ 3.83168689e-31 -8.87008540e-10 -1.31585927e-30] [ 0.00000000e+00 0.00000000e+00 -1.21787211e-09] [-2.39480430e-32 1.03978085e-68 1.21787211e-09] [ 0.00000000e+00 0.00000000e+00 1.21787211e-09] [ 0.00000000e+00 0.00000000e+00 -1.21787211e-09] [ 1.19740215e-32 -5.19890426e-69 -2.21520388e-09] [ 0.00000000e+00 0.00000000e+00 2.21520388e-09] [ 0.00000000e+00 0.00000000e+00 2.21520388e-09] [ 0.00000000e+00 0.00000000e+00 -2.21520388e-09] [ 1.77231680e-10 -2.66308588e-10 -2.56352111e-09] [-1.77231680e-10 2.66308588e-10 -2.56352111e-09] [-1.77231680e-10 -2.66308588e-10 2.56352111e-09] [ 1.77231680e-10 2.66308588e-10 2.56352111e-09] [-1.77231680e-10 2.66308588e-10 2.56352111e-09] [ 1.77231680e-10 -2.66308588e-10 2.56352111e-09] [ 1.77231680e-10 2.66308588e-10 -2.56352111e-09] [-1.77231680e-10 -2.66308588e-10 -2.56352111e-09]] stress = [-5.00211898e-11 8.90982340e-12 3.39742117e-12 0.00000000e+00 0.00000000e+00 -5.73358180e-33] energy per atom = -1.4675869445078045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0