element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_223_jk_j Parameter names: ['a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7882', '0.64988921', '0.13690715', '0.64794988', '0.81519125'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.25 0.64988921 0.14988921] [0. 0.64794988 0.81519125] [0.25 0.13690715 0.63690715]] spacegroup = 223 cell = [[10.7882, 0, 0], [0, 10.7882, 0], [0, 0, 10.7882]] ========================================= Step Time Energy fmax BFGS: 0 15:05:22 -639.439735 2.1620 BFGS: 1 15:05:23 -641.335160 0.9302 BFGS: 2 15:05:23 -641.868949 0.1818 BFGS: 3 15:05:23 -641.888783 0.1776 BFGS: 4 15:05:23 -641.906639 0.1582 BFGS: 5 15:05:23 -641.910597 0.1490 BFGS: 6 15:05:24 -641.914572 0.1383 BFGS: 7 15:05:24 -641.916666 0.1346 BFGS: 8 15:05:24 -641.921728 0.1273 BFGS: 9 15:05:24 -641.931441 0.1311 BFGS: 10 15:05:24 -641.943928 0.1574 BFGS: 11 15:05:24 -641.956932 0.1593 BFGS: 12 15:05:24 -641.969688 0.1420 BFGS: 13 15:05:24 -641.980835 0.1072 BFGS: 14 15:05:24 -641.988445 0.0542 BFGS: 15 15:05:24 -641.990186 0.0086 BFGS: 16 15:05:25 -641.990243 0.0030 BFGS: 17 15:05:25 -641.990257 0.0001 BFGS: 18 15:05:25 -641.990257 0.0000 BFGS: 19 15:05:25 -641.990257 0.0000 BFGS: 20 15:05:25 -641.990257 0.0000 BFGS: 21 15:05:25 -641.990257 0.0000 Minimization converged after 21 steps. Maximum force component: 3.897897687112392e-09 eV/Angstrom Maximum stress component: 9.963664766729794e-13 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 6.52826498e-01 1.52826498e-01] [7.50000000e-01 3.47173502e-01 1.52826498e-01] [7.50000000e-01 6.52826498e-01 8.47173502e-01] [2.50000000e-01 3.47173502e-01 8.47173502e-01] [1.52826498e-01 2.50000000e-01 6.52826498e-01] [1.52826498e-01 7.50000000e-01 3.47173502e-01] [8.47173502e-01 7.50000000e-01 6.52826498e-01] [8.47173502e-01 2.50000000e-01 3.47173502e-01] [6.52826498e-01 1.52826498e-01 2.50000000e-01] [3.47173502e-01 1.52826498e-01 7.50000000e-01] [6.52826498e-01 8.47173502e-01 7.50000000e-01] [3.47173502e-01 8.47173502e-01 2.50000000e-01] [7.50000000e-01 3.47173502e-01 8.47173502e-01] [2.50000000e-01 6.52826498e-01 8.47173502e-01] [2.50000000e-01 3.47173502e-01 1.52826498e-01] [7.50000000e-01 6.52826498e-01 1.52826498e-01] [8.47173502e-01 7.50000000e-01 3.47173502e-01] [8.47173502e-01 2.50000000e-01 6.52826498e-01] [1.52826498e-01 2.50000000e-01 3.47173502e-01] [1.52826498e-01 7.50000000e-01 6.52826498e-01] [3.47173502e-01 8.47173502e-01 7.50000000e-01] [6.52826498e-01 8.47173502e-01 2.50000000e-01] [3.47173502e-01 1.52826498e-01 2.50000000e-01] [6.52826498e-01 1.52826498e-01 7.50000000e-01] [4.11643471e-17 6.47564658e-01 8.11544062e-01] [4.11643471e-17 3.52435342e-01 8.11544062e-01] [4.11643471e-17 6.47564658e-01 1.88455938e-01] [4.11643471e-17 3.52435342e-01 1.88455938e-01] [8.11544062e-01 0.00000000e+00 6.47564658e-01] [8.11544062e-01 0.00000000e+00 3.52435342e-01] [1.88455938e-01 5.60882767e-36 6.47564658e-01] [1.88455938e-01 0.00000000e+00 3.52435342e-01] [6.47564658e-01 8.11544062e-01 2.05821736e-17] [3.52435342e-01 8.11544062e-01 2.05821736e-17] [6.47564658e-01 1.88455938e-01 2.05821736e-17] [3.52435342e-01 1.88455938e-01 2.05821736e-17] [1.47564658e-01 5.00000000e-01 6.88455938e-01] [8.52435342e-01 5.00000000e-01 6.88455938e-01] [1.47564658e-01 5.00000000e-01 3.11544062e-01] [8.52435342e-01 5.00000000e-01 3.11544062e-01] [5.00000000e-01 3.11544062e-01 8.52435342e-01] [5.00000000e-01 3.11544062e-01 1.47564658e-01] [5.00000000e-01 6.88455938e-01 8.52435342e-01] [5.00000000e-01 6.88455938e-01 1.47564658e-01] [3.11544062e-01 1.47564658e-01 5.00000000e-01] [3.11544062e-01 8.52435342e-01 5.00000000e-01] [6.88455938e-01 1.47564658e-01 5.00000000e-01] [6.88455938e-01 8.52435342e-01 5.00000000e-01] [2.50000000e-01 1.36540666e-01 6.36540666e-01] [7.50000000e-01 8.63459334e-01 6.36540666e-01] [7.50000000e-01 1.36540666e-01 3.63459334e-01] [2.50000000e-01 8.63459334e-01 3.63459334e-01] [6.36540666e-01 2.50000000e-01 1.36540666e-01] [6.36540666e-01 7.50000000e-01 8.63459334e-01] [3.63459334e-01 7.50000000e-01 1.36540666e-01] [3.63459334e-01 2.50000000e-01 8.63459334e-01] [1.36540666e-01 6.36540666e-01 2.50000000e-01] [8.63459334e-01 6.36540666e-01 7.50000000e-01] [1.36540666e-01 3.63459334e-01 7.50000000e-01] [8.63459334e-01 3.63459334e-01 2.50000000e-01] [7.50000000e-01 8.63459334e-01 3.63459334e-01] [2.50000000e-01 1.36540666e-01 3.63459334e-01] [2.50000000e-01 8.63459334e-01 6.36540666e-01] [7.50000000e-01 1.36540666e-01 6.36540666e-01] [3.63459334e-01 7.50000000e-01 8.63459334e-01] [3.63459334e-01 2.50000000e-01 1.36540666e-01] [6.36540666e-01 2.50000000e-01 8.63459334e-01] [6.36540666e-01 7.50000000e-01 1.36540666e-01] [8.63459334e-01 3.63459334e-01 7.50000000e-01] [1.36540666e-01 3.63459334e-01 2.50000000e-01] [8.63459334e-01 6.36540666e-01 2.50000000e-01] [1.36540666e-01 6.36540666e-01 7.50000000e-01]] cellpar = Cell([[10.73046174490721, -6.4683545706557e-32, 1.7082099814226783e-32], [-1.0502118767512837e-32, 10.73046174490721, 9.274099988066817e-20], [-1.6714417077854685e-32, 9.274099988068045e-20, 10.73046174490721]]) forces = [[ 1.41080696e-30 -3.12504426e-09 -3.12504426e-09] [-7.05403480e-31 3.12504426e-09 -3.12504426e-09] [-1.80921452e-42 -3.12504426e-09 3.12504426e-09] [-3.52701740e-31 3.12504426e-09 3.12504426e-09] [-3.12504426e-09 -2.70090641e-29 -3.12504426e-09] [-3.12504426e-09 2.61273098e-29 3.12504426e-09] [ 3.12504426e-09 -2.80671694e-29 -3.12504426e-09] [ 3.12504426e-09 2.80671694e-29 3.12504426e-09] [-3.12504426e-09 -3.12504426e-09 -2.73617659e-29] [ 3.12504426e-09 -3.12504426e-09 -2.87725728e-29] [-3.12504426e-09 3.12504426e-09 2.63036607e-29] [ 3.12504426e-09 3.12504426e-09 2.78908185e-29] [-2.11621044e-30 3.12504426e-09 3.12504426e-09] [-6.61315763e-32 -3.12504426e-09 3.12504426e-09] [ 1.23445609e-30 3.12504426e-09 -3.12504426e-09] [-3.52701740e-31 -3.12504426e-09 -3.12504426e-09] [ 3.12504426e-09 2.79128624e-29 3.12504426e-09] [ 3.12504426e-09 -2.70090641e-29 -3.12504426e-09] [-3.12504426e-09 2.73617659e-29 3.12504426e-09] [-3.12504426e-09 -2.80230816e-29 -3.12504426e-09] [ 3.12504426e-09 3.12504426e-09 2.77144676e-29] [-3.12504426e-09 3.12504426e-09 2.73617659e-29] [ 3.12504426e-09 -3.12504426e-09 -2.68327133e-29] [-3.12504426e-09 -3.12504426e-09 -2.84198711e-29] [ 1.76350870e-31 -4.79664076e-10 3.30253755e-11] [-5.20899205e-43 4.79664076e-10 3.30253755e-11] [-8.81754351e-32 -4.79664076e-10 -3.30253755e-11] [-2.64526305e-31 4.79664076e-10 -3.30253755e-11] [ 3.30253755e-11 -3.79292844e-30 -4.79664076e-10] [ 3.30253755e-11 4.14563018e-30 4.79664076e-10] [-3.30253755e-11 -4.14563018e-30 -4.79664076e-10] [-3.30253755e-11 3.79292844e-30 4.79664076e-10] [-4.79664076e-10 3.30253755e-11 5.59601486e-31] [ 4.79664076e-10 3.30253755e-11 2.96452922e-31] [-4.79664076e-10 -3.30253755e-11 -2.85430993e-31] [ 4.79664076e-10 -3.30253755e-11 -5.49957298e-31] [-4.79664076e-10 6.72707477e-32 -3.30253755e-11] [ 4.79664076e-10 -6.38132733e-31 -3.30253755e-11] [-4.79664076e-10 -2.43621618e-31 3.30253755e-11] [ 4.79664076e-10 -2.43621618e-31 3.30253755e-11] [-1.76350870e-31 3.30253755e-11 4.79664076e-10] [-3.52701740e-31 3.30253755e-11 -4.79664076e-10] [-1.76350870e-31 -3.30253755e-11 4.79664076e-10] [ 3.52701740e-31 -3.30253755e-11 -4.79664076e-10] [ 3.30253755e-11 -4.79664076e-10 -4.67468279e-30] [ 3.30253755e-11 4.79664076e-10 3.88110387e-30] [-3.30253755e-11 -4.79664076e-10 -3.96927931e-30] [-3.30253755e-11 4.79664076e-10 3.79292844e-30] [-3.52701740e-31 3.89789769e-09 3.89789769e-09] [ 2.11621044e-30 -3.89789769e-09 3.89789769e-09] [ 1.41080696e-30 3.89789769e-09 -3.89789769e-09] [-1.54582560e-30 -3.89789769e-09 -3.89789769e-09] [ 3.89789769e-09 3.29832613e-29 3.89789769e-09] [ 3.89789769e-09 -3.31596122e-29 -3.89789769e-09] [-3.89789769e-09 3.28950859e-29 3.89789769e-09] [-3.89789769e-09 -3.50994718e-29 -3.89789769e-09] [ 3.89789769e-09 3.89789769e-09 3.30383710e-29] [-3.89789769e-09 3.89789769e-09 3.43940683e-29] [ 3.89789769e-09 -3.89789769e-09 -3.43940683e-29] [-3.89789769e-09 -3.89789769e-09 -3.49231209e-29] [ 9.88655238e-42 -3.89789769e-09 -3.89789769e-09] [ 9.69929786e-31 3.89789769e-09 -3.89789769e-09] [-3.52701740e-31 -3.89789769e-09 3.89789769e-09] [-7.05403480e-31 3.89789769e-09 3.89789769e-09] [-3.89789769e-09 -3.42177174e-29 -3.89789769e-09] [-3.89789769e-09 3.50994718e-29 3.89789769e-09] [ 3.89789769e-09 -3.29832613e-29 -3.89789769e-09] [ 3.89789769e-09 3.28069105e-29 3.89789769e-09] [-3.89789769e-09 -3.89789769e-09 -3.43940683e-29] [ 3.89789769e-09 -3.89789769e-09 -3.17488052e-29] [-3.89789769e-09 3.89789769e-09 3.46585946e-29] [ 3.89789769e-09 3.89789769e-09 3.40413665e-29]] stress = [-9.96366477e-13 -9.96366477e-13 -9.96366477e-13 -1.22529031e-30 1.14185869e-33 2.09239385e-51] energy per atom = -8.916531345310249 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0