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 12:00:35 -33.650919 1.758104 BFGS: 1 12:00:36 -34.021196 1.504921 BFGS: 2 12:00:36 -34.539313 0.964954 BFGS: 3 12:00:36 -34.789407 0.463571 BFGS: 4 12:00:37 -34.855093 0.459003 BFGS: 5 12:00:37 -34.895984 0.364446 BFGS: 6 12:00:37 -34.926755 0.247810 BFGS: 7 12:00:37 -34.935687 0.246205 BFGS: 8 12:00:38 -34.944673 0.239802 BFGS: 9 12:00:38 -34.958110 0.233013 BFGS: 10 12:00:38 -34.978495 0.228787 BFGS: 11 12:00:38 -34.997564 0.227619 BFGS: 12 12:00:38 -35.009541 0.226854 BFGS: 13 12:00:39 -35.020465 0.242087 BFGS: 14 12:00:39 -35.037002 0.297296 BFGS: 15 12:00:39 -35.054486 0.314624 BFGS: 16 12:00:40 -35.072423 0.307710 BFGS: 17 12:00:40 -35.089979 0.284811 BFGS: 18 12:00:40 -35.106455 0.251101 BFGS: 19 12:00:40 -35.121301 0.210526 BFGS: 20 12:00:41 -35.134218 0.165492 BFGS: 21 12:00:41 -35.145077 0.128068 BFGS: 22 12:00:41 -35.153862 0.112915 BFGS: 23 12:00:42 -35.160760 0.100439 BFGS: 24 12:00:42 -35.166096 0.094127 BFGS: 25 12:00:42 -35.170526 0.092833 BFGS: 26 12:00:43 -35.175355 0.121142 BFGS: 27 12:00:43 -35.182312 0.148896 BFGS: 28 12:00:43 -35.192914 0.145058 BFGS: 29 12:00:43 -35.200168 0.086313 BFGS: 30 12:00:44 -35.202380 0.050163 BFGS: 31 12:00:44 -35.202895 0.048304 BFGS: 32 12:00:44 -35.203112 0.049516 BFGS: 33 12:00:45 -35.203278 0.051550 BFGS: 34 12:00:45 -35.203523 0.054571 BFGS: 35 12:00:45 -35.203875 0.057418 BFGS: 36 12:00:45 -35.204607 0.060185 BFGS: 37 12:00:45 -35.206133 0.061114 BFGS: 38 12:00:46 -35.208542 0.069571 BFGS: 39 12:00:46 -35.211055 0.070335 BFGS: 40 12:00:46 -35.213366 0.066975 BFGS: 41 12:00:46 -35.215445 0.061792 BFGS: 42 12:00:46 -35.217214 0.055753 BFGS: 43 12:00:47 -35.218606 0.049011 BFGS: 44 12:00:47 -35.219581 0.040787 BFGS: 45 12:00:47 -35.220071 0.030430 BFGS: 46 12:00:47 -35.220324 0.019915 BFGS: 47 12:00:47 -35.220529 0.016397 BFGS: 48 12:00:48 -35.220562 0.015102 BFGS: 49 12:00:48 -35.220573 0.014644 BFGS: 50 12:00:48 -35.220591 0.014148 BFGS: 51 12:00:48 -35.220635 0.014860 BFGS: 52 12:00:48 -35.220736 0.016018 BFGS: 53 12:00:49 -35.220960 0.016725 BFGS: 54 12:00:49 -35.221352 0.015147 BFGS: 55 12:00:49 -35.221795 0.012549 BFGS: 56 12:00:50 -35.222032 0.005354 BFGS: 57 12:00:50 -35.222082 0.001593 BFGS: 58 12:00:50 -35.222086 0.001047 BFGS: 59 12:00:51 -35.222087 0.000507 BFGS: 60 12:00:51 -35.222087 0.000108 BFGS: 61 12:00:51 -35.222087 0.000008 BFGS: 62 12:00:51 -35.222087 0.000003 BFGS: 63 12:00:51 -35.222087 0.000001 BFGS: 64 12:00:52 -35.222087 0.000000 BFGS: 65 12:00:52 -35.222087 0.000000 BFGS: 66 12:00:52 -35.222087 0.000000 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