element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP9_154_c_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.9702', '1.1014647', '0.4688798', '0.85495687', '0.58553966', '0.11812695'] Parameter values for parameter set 1: ['5.0682', '1.0946293', '0.48489843', '0.41536476', '0.23922009', '0.80786585'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.58553966 0.73058279 0.78479362] [0.5311202 0. 0.66666667]] spacegroup = 154 cell = [[4.9702, 0, 0], [-2.4851, 4.3043194618894, 0], [0, 0, 5.4745]] ========================================= Step Time Energy fmax BFGS: 0 10:20:43 -14.029085 0.339998 BFGS: 1 10:20:43 -14.040880 0.300410 BFGS: 2 10:20:43 -14.089262 0.175500 BFGS: 3 10:20:43 -14.090812 0.171499 BFGS: 4 10:20:43 -14.107008 0.099274 BFGS: 5 10:20:43 -14.110330 0.110128 BFGS: 6 10:20:43 -14.111585 0.096453 BFGS: 7 10:20:43 -14.112959 0.046105 BFGS: 8 10:20:43 -14.113129 0.049836 BFGS: 9 10:20:43 -14.113307 0.053444 BFGS: 10 10:20:44 -14.113601 0.055062 BFGS: 11 10:20:44 -14.114196 0.051514 BFGS: 12 10:20:44 -14.114912 0.058384 BFGS: 13 10:20:44 -14.115472 0.046214 BFGS: 14 10:20:44 -14.115787 0.037307 BFGS: 15 10:20:44 -14.116080 0.041078 BFGS: 16 10:20:44 -14.116543 0.038593 BFGS: 17 10:20:44 -14.117088 0.029412 BFGS: 18 10:20:44 -14.117395 0.018557 BFGS: 19 10:20:44 -14.117466 0.005597 BFGS: 20 10:20:45 -14.117472 0.005054 BFGS: 21 10:20:45 -14.117473 0.004906 BFGS: 22 10:20:45 -14.117480 0.004376 BFGS: 23 10:20:45 -14.117492 0.006594 BFGS: 24 10:20:45 -14.117513 0.007798 BFGS: 25 10:20:45 -14.117533 0.005686 BFGS: 26 10:20:45 -14.117541 0.001923 BFGS: 27 10:20:45 -14.117542 0.000205 BFGS: 28 10:20:45 -14.117542 0.000013 BFGS: 29 10:20:45 -14.117542 0.000002 BFGS: 30 10:20:46 -14.117542 0.000000 BFGS: 31 10:20:46 -14.117542 0.000000 Minimization converged after 31 steps. Maximum force component: 1.404282182669746e-09 eV/Angstrom Maximum stress component: 1.4165643515757216e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[5.80332299e-01 7.35858989e-01 7.89166381e-01] [2.64141011e-01 8.44473310e-01 4.55833047e-01] [1.55526690e-01 4.19667701e-01 1.22499714e-01] [7.35858989e-01 5.80332299e-01 2.10833619e-01] [8.44473310e-01 2.64141011e-01 5.44166953e-01] [4.19667701e-01 1.55526690e-01 8.77500286e-01] [5.27150923e-01 3.09518762e-16 6.66666667e-01] [1.00000000e+00 5.27150923e-01 3.33333333e-01] [4.72849077e-01 4.72849077e-01 0.00000000e+00]] cellpar = Cell([[4.958888710059586, 6.988748378312436e-18, -7.177247649617816e-40], [-2.479444355029793, 4.294523597451451, -4.734107870202651e-39], [-7.86074762471609e-40, 5.299972106521688e-38, 5.317177848120601]]) forces = [[-9.54221886e-10 1.07060513e-09 -1.05464125e-09] [-4.50060296e-10 -1.36168296e-09 -1.05464125e-09] [ 1.40428218e-09 2.91077830e-10 -1.05464125e-09] [ 1.40428218e-09 -2.91077830e-10 1.05464125e-09] [-9.54221886e-10 -1.07060513e-09 1.05464125e-09] [-4.50060296e-10 1.36168296e-09 1.05464125e-09] [ 1.35810810e-09 1.91403282e-27 2.18464257e-32] [-6.79054048e-10 1.17615611e-09 -1.29654659e-48] [-6.79054048e-10 -1.17615611e-09 1.49311236e-48]] stress = [-1.71872126e-11 -1.71872126e-11 -1.41656435e-10 -2.47168499e-48 -8.80411282e-49 9.10931747e-28] energy per atom = -1.568615822136846 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.41536476 0.23922009 0.80786585] [0.48489843 0. 0.66666667]] spacegroup = 154 cell = [[5.0682, 0, 0], [-2.5341, 4.3891899514603, 0], [0, 0, 5.5478]] ========================================= Step Time Energy fmax BFGS: 0 10:21:00 -13.998638 0.255816 BFGS: 1 10:21:01 -14.004050 0.250443 BFGS: 2 10:21:01 -14.031799 0.181256 BFGS: 3 10:21:01 -14.033465 0.178443 BFGS: 4 10:21:01 -14.051730 0.146370 BFGS: 5 10:21:01 -14.064636 0.143909 BFGS: 6 10:21:01 -14.073390 0.178772 BFGS: 7 10:21:01 -14.079730 0.190794 BFGS: 8 10:21:01 -14.085019 0.160710 BFGS: 9 10:21:01 -14.089008 0.101539 BFGS: 10 10:21:01 -14.092279 0.142835 BFGS: 11 10:21:01 -14.094924 0.163995 BFGS: 12 10:21:01 -14.099242 0.155730 BFGS: 13 10:21:01 -14.105132 0.140345 BFGS: 14 10:21:02 -14.110414 0.120367 BFGS: 15 10:21:02 -14.113163 0.074046 BFGS: 16 10:21:02 -14.114303 0.079189 BFGS: 17 10:21:02 -14.115165 0.075646 BFGS: 18 10:21:02 -14.116432 0.050055 BFGS: 19 10:21:02 -14.117271 0.022843 BFGS: 20 10:21:02 -14.117504 0.007259 BFGS: 21 10:21:02 -14.117525 0.002973 BFGS: 22 10:21:02 -14.117526 0.002788 BFGS: 23 10:21:02 -14.117526 0.002679 BFGS: 24 10:21:02 -14.117528 0.002256 BFGS: 25 10:21:02 -14.117530 0.001629 BFGS: 26 10:21:02 -14.117535 0.002118 BFGS: 27 10:21:02 -14.117540 0.001721 BFGS: 28 10:21:03 -14.117542 0.000664 BFGS: 29 10:21:03 -14.117542 0.000100 BFGS: 30 10:21:03 -14.117542 0.000009 BFGS: 31 10:21:03 -14.117542 0.000001 BFGS: 32 10:21:03 -14.117542 0.000000 BFGS: 33 10:21:03 -14.117542 0.000000 Minimization converged after 33 steps. Maximum force component: 7.459249615761021e-10 eV/Angstrom Maximum stress component: 1.2305594551711489e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[4.19667701e-01 2.64141011e-01 7.89166381e-01] [7.35858989e-01 1.55526690e-01 4.55833047e-01] [8.44473310e-01 5.80332299e-01 1.22499714e-01] [2.64141011e-01 4.19667701e-01 2.10833619e-01] [1.55526690e-01 7.35858989e-01 5.44166953e-01] [5.80332299e-01 8.44473310e-01 8.77500286e-01] [4.72849077e-01 5.05889714e-17 6.66666667e-01] [1.00000000e+00 4.72849077e-01 3.33333333e-01] [5.27150923e-01 5.27150923e-01 1.02716264e-32]] cellpar = Cell([[4.958888709908227, -3.4236354880692442e-18, -1.3242591663976517e-38], [-2.4794443549541136, 4.294523597320369, -1.915344720277921e-38], [-1.4484293466914826e-38, 1.115425722433025e-36, 5.317177849695189]]) forces = [[ 1.49337477e-10 -9.45198101e-11 1.01704389e-10] [ 7.18781798e-12 1.76589954e-10 1.01704389e-10] [-1.56525295e-10 -8.20701442e-11 1.01704389e-10] [-1.56525295e-10 8.20701442e-11 -1.01704389e-10] [ 1.49337477e-10 9.45198101e-11 -1.01704389e-10] [ 7.18781798e-12 -1.76589954e-10 -1.01704389e-10] [-7.45924962e-10 5.14989410e-28 1.99197446e-48] [ 3.72962481e-10 -6.45989966e-10 1.74771405e-31] [ 3.72962481e-10 6.45989966e-10 8.73857027e-32]] stress = [-1.11522299e-11 -1.11522299e-11 1.23055946e-11 7.36460698e-48 1.71764984e-48 1.46824288e-27] energy per atom = -1.5686158221368454 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0