element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_181_fhij_k Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8591', '1.9825196', '0.80320827', '0.8165556', '0.81232594', '0.60639', '0.59502244', '0.77236726', '0.45096384'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.80320827] [0.8165556 0. 0.5 ] [0.81232594 0.62465188 0. ] [0.60639 0.21278 0.5 ] [0.59502244 0.77236726 0.45096384]] spacegroup = 181 cell = [[6.8591, 0, 0], [-3.42955, 5.9401548470978, 0], [0, 0, 13.5983]] ========================================= Step Time Energy fmax BFGS: 0 09:12:31 -258.059906 2.594566 BFGS: 1 09:12:31 -258.518427 0.808903 BFGS: 2 09:12:31 -258.673462 0.706493 BFGS: 3 09:12:31 -258.767524 0.790995 BFGS: 4 09:12:31 -258.827273 0.829043 BFGS: 5 09:12:31 -258.890592 0.827854 BFGS: 6 09:12:31 -258.947704 0.795569 BFGS: 7 09:12:31 -259.004178 0.750664 BFGS: 8 09:12:32 -259.059547 0.700543 BFGS: 9 09:12:32 -259.113133 0.648479 BFGS: 10 09:12:32 -259.164533 0.595981 BFGS: 11 09:12:32 -259.213514 0.543762 BFGS: 12 09:12:32 -259.259910 0.492169 BFGS: 13 09:12:32 -259.303568 0.441379 BFGS: 14 09:12:32 -259.344354 0.392055 BFGS: 15 09:12:32 -259.382119 0.343962 BFGS: 16 09:12:33 -259.416699 0.311374 BFGS: 17 09:12:33 -259.447957 0.298647 BFGS: 18 09:12:33 -259.475756 0.280471 BFGS: 19 09:12:33 -259.499968 0.256879 BFGS: 20 09:12:33 -259.520421 0.227728 BFGS: 21 09:12:33 -259.536963 0.228555 BFGS: 22 09:12:33 -259.549502 0.252419 BFGS: 23 09:12:34 -259.557967 0.273547 BFGS: 24 09:12:34 -259.562345 0.283110 BFGS: 25 09:12:34 -259.565774 0.278222 BFGS: 26 09:12:34 -259.572226 0.249467 BFGS: 27 09:12:34 -259.577011 0.211120 BFGS: 28 09:12:34 -259.581096 0.169111 BFGS: 29 09:12:34 -259.584891 0.132268 BFGS: 30 09:12:34 -259.590156 0.116153 BFGS: 31 09:12:34 -259.595617 0.141243 BFGS: 32 09:12:34 -259.600356 0.132256 BFGS: 33 09:12:34 -259.603775 0.094747 BFGS: 34 09:12:34 -259.606232 0.047791 BFGS: 35 09:12:34 -259.607758 0.020644 BFGS: 36 09:12:34 -259.608237 0.016555 BFGS: 37 09:12:35 -259.608329 0.008162 BFGS: 38 09:12:35 -259.608345 0.003198 BFGS: 39 09:12:35 -259.608349 0.001214 BFGS: 40 09:12:35 -259.608350 0.000372 BFGS: 41 09:12:36 -259.608350 0.000076 BFGS: 42 09:12:36 -259.608350 0.000014 BFGS: 43 09:12:36 -259.608350 0.000003 BFGS: 44 09:12:36 -259.608350 0.000001 BFGS: 45 09:12:36 -259.608350 0.000000 BFGS: 46 09:12:36 -259.608350 0.000000 BFGS: 47 09:12:36 -259.608350 0.000000 BFGS: 48 09:12:36 -259.608350 0.000000 Minimization converged after 48 steps. Maximum force component: 5.792729489305145e-09 eV/Angstrom Maximum stress component: 3.245371378828738e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 4.37654834e-33 8.04201757e-01] [1.00000000e+00 5.00000000e-01 1.37535090e-01] [5.00000000e-01 5.00000000e-01 4.70868424e-01] [1.00000000e+00 5.00000000e-01 5.29131576e-01] [5.00000000e-01 5.79328085e-33 1.95798243e-01] [5.00000000e-01 5.00000000e-01 8.62464910e-01] [7.98535843e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 7.98535843e-01 8.33333333e-01] [2.01464157e-01 2.01464157e-01 1.66666667e-01] [2.01464157e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 2.01464157e-01 8.33333333e-01] [7.98535843e-01 7.98535843e-01 1.66666667e-01] [8.04091487e-01 6.08182973e-01 6.29588840e-33] [3.91817027e-01 1.95908513e-01 3.33333333e-01] [8.04091487e-01 1.95908513e-01 6.66666667e-01] [1.95908513e-01 3.91817027e-01 8.76737769e-33] [6.08182973e-01 8.04091487e-01 3.33333333e-01] [1.95908513e-01 8.04091487e-01 6.66666667e-01] [6.11366260e-01 2.22732520e-01 5.00000000e-01] [7.77267480e-01 3.88633740e-01 8.33333333e-01] [6.11366260e-01 3.88633740e-01 1.66666667e-01] [3.88633740e-01 7.77267480e-01 5.00000000e-01] [2.22732520e-01 6.11366260e-01 8.33333333e-01] [3.88633740e-01 6.11366260e-01 1.66666667e-01] [5.88159422e-01 7.67956447e-01 4.51732367e-01] [2.32043553e-01 8.20202975e-01 7.85065701e-01] [1.79797025e-01 4.11840578e-01 1.18399034e-01] [4.11840578e-01 2.32043553e-01 4.51732367e-01] [7.67956447e-01 1.79797025e-01 7.85065701e-01] [8.20202975e-01 5.88159422e-01 1.18399034e-01] [7.67956447e-01 5.88159422e-01 8.81600966e-01] [8.20202975e-01 2.32043553e-01 5.48267633e-01] [4.11840578e-01 1.79797025e-01 2.14934299e-01] [2.32043553e-01 4.11840578e-01 8.81600966e-01] [1.79797025e-01 7.67956447e-01 5.48267633e-01] [5.88159422e-01 8.20202975e-01 2.14934299e-01]] cellpar = Cell([[7.063263137215771, -3.2534554863984185e-18, -2.965677965987551e-37], [-3.5316315686078856, 6.116965310443031, 3.2377685149544744e-39], [3.849958168306679e-37, -9.55166282508856e-37, 13.42062338026842]]) forces = [[ 9.28655359e-31 -1.60847826e-30 7.44973927e-10] [-1.97339264e-30 2.01059783e-31 7.44973927e-10] [ 2.13709779e-47 -5.30209333e-47 7.44973927e-10] [ 2.55380224e-30 -4.02119566e-31 -7.44973927e-10] [-9.28655359e-31 8.04239132e-31 -7.44973927e-10] [-2.32163840e-31 4.02119566e-31 -7.44973927e-10] [-3.86847088e-09 1.78219878e-27 -8.82250426e-31] [ 1.93423544e-09 -3.35019405e-09 -2.20562606e-31] [ 1.93423544e-09 3.35019405e-09 4.41125213e-31] [ 3.86847088e-09 -1.78188148e-27 -1.62426893e-46] [-1.93423544e-09 3.35019405e-09 7.44398797e-31] [-1.93423544e-09 -3.35019405e-09 4.41125213e-31] [ 3.16209782e-26 1.37331618e-09 -3.25642188e-47] [-1.18932670e-09 -6.86658089e-10 6.62188017e-47] [ 1.18932670e-09 -6.86658089e-10 -2.68810677e-30] [-1.95139380e-26 -1.37331618e-09 3.25642188e-47] [ 1.18932670e-09 6.86658089e-10 -6.62188017e-47] [-1.18932670e-09 6.86658089e-10 1.76450085e-30] [ 1.26118223e-24 -5.79272949e-09 2.64675128e-30] [ 5.01665089e-09 2.89636474e-09 -1.76450085e-30] [-5.01665089e-09 2.89636474e-09 1.41957037e-46] [-1.17267632e-25 5.79272949e-09 2.20562606e-31] [-5.01665089e-09 -2.89636474e-09 -1.76450085e-30] [ 5.01665089e-09 -2.89636474e-09 4.41125213e-31] [-1.79115142e-09 -1.71681270e-09 -1.56785051e-09] [ 2.38237912e-09 -6.92776286e-10 -1.56785051e-09] [-5.91227699e-10 2.40958899e-09 -1.56785051e-09] [ 1.79115142e-09 1.71681270e-09 -1.56785051e-09] [-2.38237912e-09 6.92776286e-10 -1.56785051e-09] [ 5.91227699e-10 -2.40958899e-09 -1.56785051e-09] [-5.91227699e-10 -2.40958899e-09 1.56785051e-09] [-1.79115142e-09 1.71681270e-09 1.56785051e-09] [ 2.38237912e-09 6.92776286e-10 1.56785051e-09] [ 5.91227699e-10 2.40958899e-09 1.56785051e-09] [ 1.79115142e-09 -1.71681270e-09 1.56785051e-09] [-2.38237912e-09 -6.92776286e-10 1.56785051e-09]] stress = [ 3.13222065e-11 3.13222065e-11 3.24537138e-11 -3.27970010e-47 -1.19359181e-47 -7.60758386e-28] energy per atom = -7.211343064566133 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0