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 19:01:47 -5574.019535 0.4998 BFGS: 1 19:01:48 -5574.537748 0.2573 BFGS: 2 19:01:48 -5574.701612 0.2099 BFGS: 3 19:01:48 -5574.776773 0.2130 BFGS: 4 19:01:49 -5574.829813 0.2165 BFGS: 5 19:01:49 -5574.853906 0.2188 BFGS: 6 19:01:49 -5574.870509 0.2211 BFGS: 7 19:01:50 -5574.877802 0.2216 BFGS: 8 19:01:50 -5574.884320 0.2211 BFGS: 9 19:01:51 -5574.896509 0.2191 BFGS: 10 19:01:51 -5574.916034 0.2142 BFGS: 11 19:01:51 -5574.935024 0.2083 BFGS: 12 19:01:52 -5574.953724 0.2019 BFGS: 13 19:01:52 -5574.974902 0.1953 BFGS: 14 19:01:53 -5574.994375 0.1887 BFGS: 15 19:01:53 -5575.016371 0.1820 BFGS: 16 19:01:54 -5575.038325 0.1754 BFGS: 17 19:01:54 -5575.059498 0.1687 BFGS: 18 19:01:55 -5575.081608 0.1621 BFGS: 19 19:01:55 -5575.104612 0.1554 BFGS: 20 19:01:55 -5575.127480 0.1488 BFGS: 21 19:01:56 -5575.149237 0.1422 BFGS: 22 19:01:56 -5575.171156 0.1356 BFGS: 23 19:01:57 -5575.193439 0.1290 BFGS: 24 19:01:57 -5575.214738 0.1236 BFGS: 25 19:01:58 -5575.235932 0.1205 BFGS: 26 19:01:58 -5575.256647 0.1169 BFGS: 27 19:01:58 -5575.276662 0.1130 BFGS: 28 19:01:59 -5575.294863 0.1087 BFGS: 29 19:01:59 -5575.312013 0.1040 BFGS: 30 19:02:00 -5575.329077 0.0990 BFGS: 31 19:02:00 -5575.345715 0.0937 BFGS: 32 19:02:00 -5575.360505 0.0881 BFGS: 33 19:02:01 -5575.373484 0.0823 BFGS: 34 19:02:01 -5575.386050 0.0762 BFGS: 35 19:02:02 -5575.397377 0.0698 BFGS: 36 19:02:02 -5575.405643 0.0632 BFGS: 37 19:02:02 -5575.411817 0.0564 BFGS: 38 19:02:03 -5575.419251 0.0493 BFGS: 39 19:02:03 -5575.425332 0.0419 BFGS: 40 19:02:04 -5575.429854 0.0342 BFGS: 41 19:02:04 -5575.433973 0.0261 BFGS: 42 19:02:04 -5575.437771 0.0176 BFGS: 43 19:02:05 -5575.438927 0.0108 BFGS: 44 19:02:05 -5575.439079 0.0104 BFGS: 45 19:02:06 -5575.439503 0.0073 BFGS: 46 19:02:06 -5575.439611 0.0035 BFGS: 47 19:02:06 -5575.439572 0.0018 BFGS: 48 19:02:07 -5575.439591 0.0009 BFGS: 49 19:02:07 -5575.439556 0.0006 BFGS: 50 19:02:08 -5575.439593 0.0003 BFGS: 51 19:02:08 -5575.439562 0.0001 BFGS: 52 19:02:08 -5575.439538 0.0000 BFGS: 53 19:02:09 -5575.439526 0.0000 BFGS: 54 19:02:09 -5575.439640 0.0000 BFGS: 55 19:02:10 -5575.439611 0.0000 BFGS: 56 19:02:10 -5575.439619 0.0000 BFGS: 57 19:02:10 -5575.439621 0.0000 BFGS: 58 19:02:11 -5575.439620 0.0000 BFGS: 59 19:02:11 -5575.439621 0.0000 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