element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF408_227_efgh_aeg Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'y7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.0107', '0.82889069', '0.78273951', '0.87602924', '0.45066568', '0.7056959', '0.81751496', '0.62920578', '0.84263958'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.95389069 0.95389069 0.95389069] [0.24897076 0. 0. ] [0.57566568 0.57566568 0.8306959 ] [0.125 0.46763958 0.78236042] [0. 0. 0. ] [0.90773951 0.90773951 0.90773951] [0.44251496 0.44251496 0.75420578]] spacegroup = 227 cell = [[20.0107, 0, 0], [0, 20.0107, 0], [0, 0, 20.0107]] ========================================= Step Time Energy fmax BFGS: 0 18:16:02 -5574.019535 0.499823 BFGS: 1 18:16:05 -5574.537748 0.257340 BFGS: 2 18:16:10 -5574.701612 0.209906 BFGS: 3 18:16:16 -5574.776773 0.212956 BFGS: 4 18:16:21 -5574.829813 0.216503 BFGS: 5 18:16:25 -5574.853906 0.218812 BFGS: 6 18:16:29 -5574.870509 0.221062 BFGS: 7 18:16:31 -5574.877802 0.221563 BFGS: 8 18:16:34 -5574.884320 0.221123 BFGS: 9 18:16:39 -5574.896509 0.219126 BFGS: 10 18:16:48 -5574.916034 0.214206 BFGS: 11 18:16:53 -5574.935024 0.208261 BFGS: 12 18:17:00 -5574.953724 0.201894 BFGS: 13 18:17:06 -5574.974902 0.195319 BFGS: 14 18:17:10 -5574.994375 0.188679 BFGS: 15 18:17:15 -5575.016371 0.182019 BFGS: 16 18:17:19 -5575.038325 0.175363 BFGS: 17 18:17:25 -5575.059498 0.168716 BFGS: 18 18:17:30 -5575.081608 0.162076 BFGS: 19 18:17:34 -5575.104612 0.155442 BFGS: 20 18:17:39 -5575.127480 0.148815 BFGS: 21 18:17:45 -5575.149237 0.142196 BFGS: 22 18:17:50 -5575.171156 0.135583 BFGS: 23 18:17:55 -5575.193439 0.128975 BFGS: 24 18:18:00 -5575.214738 0.123561 BFGS: 25 18:18:04 -5575.235932 0.120484 BFGS: 26 18:18:07 -5575.256647 0.116944 BFGS: 27 18:18:12 -5575.276662 0.112989 BFGS: 28 18:18:16 -5575.294863 0.108655 BFGS: 29 18:18:21 -5575.312013 0.103975 BFGS: 30 18:18:24 -5575.329077 0.098972 BFGS: 31 18:18:28 -5575.345715 0.093673 BFGS: 32 18:18:32 -5575.360505 0.088096 BFGS: 33 18:18:36 -5575.373484 0.082257 BFGS: 34 18:18:38 -5575.386050 0.076163 BFGS: 35 18:18:41 -5575.397377 0.069819 BFGS: 36 18:18:45 -5575.405643 0.063226 BFGS: 37 18:18:51 -5575.411817 0.056390 BFGS: 38 18:18:55 -5575.419251 0.049294 BFGS: 39 18:18:59 -5575.425332 0.041917 BFGS: 40 18:19:02 -5575.429854 0.034226 BFGS: 41 18:19:05 -5575.433973 0.026150 BFGS: 42 18:19:09 -5575.437771 0.017550 BFGS: 43 18:19:13 -5575.438927 0.010809 BFGS: 44 18:19:18 -5575.439079 0.010437 BFGS: 45 18:19:23 -5575.439503 0.007293 BFGS: 46 18:19:25 -5575.439611 0.003531 BFGS: 47 18:19:27 -5575.439572 0.001754 BFGS: 48 18:19:30 -5575.439591 0.000879 BFGS: 49 18:19:38 -5575.439556 0.000571 BFGS: 50 18:19:42 -5575.439593 0.000255 BFGS: 51 18:19:46 -5575.439562 0.000056 BFGS: 52 18:19:50 -5575.439538 0.000020 BFGS: 53 18:19:53 -5575.439526 0.000005 BFGS: 54 18:19:55 -5575.439640 0.000001 BFGS: 55 18:19:59 -5575.439611 0.000000 BFGS: 56 18:20:04 -5575.439619 0.000000 BFGS: 57 18:20:09 -5575.439621 0.000000 BFGS: 58 18:20:13 -5575.439620 0.000000 BFGS: 59 18:20:17 -5575.439621 0.000000 Minimization converged after 59 steps. Maximum force component: 3.3217561626118585e-09 eV/Angstrom Maximum stress component: 2.70574537038277e-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', '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', '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', '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', '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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[0.95387037 0.95387037 0.95387037] [0.04612963 0.54612963 0.45387037] [0.54612963 0.45387037 0.04612963] ... [0.30741857 0.30741857 0.495765 ] [0.30741857 0.995765 0.80741857] [0.995765 0.30741857 0.80741857]] cellpar = Cell([[20.097316071811314, 2.1928726601373286e-32, 4.2956189936271585e-32], [-2.4101050066198094e-32, 20.097316071811314, 1.3477206492173042e-18], [-3.192376586181703e-32, 1.3477206492173312e-18, 20.097316071811314]]) forces = [[ 1.28527326e-09 1.28527326e-09 1.28527326e-09] [-1.28527326e-09 -1.28527326e-09 1.28527326e-09] [-1.28527326e-09 1.28527326e-09 -1.28527326e-09] ... [ 1.59552294e-09 1.59552294e-09 6.41240938e-10] [ 1.59552294e-09 6.41240938e-10 1.59552294e-09] [ 6.41240938e-10 1.59552294e-09 1.59552294e-09]] stress = [-2.70574537e-11 -2.70574537e-11 -2.70574537e-11 -9.39208587e-27 -4.04361793e-59 -1.63368829e-59] energy per atom = -13.665293187661744 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0