element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP24_14_4e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7091', '0.5697374', '1.1502566', '123.9617', '0.78925885', '0.16497316', '0.80836652', '0.71822615', '0.35196431', '0.015322671', '0.48040729', '0.022269355', '0.78712093', '0.058219038', '0.28639823', '0.76661534', '0.62681973', '0.26484179', '0.82970055', '0.87580824', '0.10026463', '0.7043275'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.17252581 0.16497316 0.98089233] [0.68758081 0.35196431 0.70290348] [0.90616543 0.02226936 0.69328636] [0.52498836 0.28639823 0.2916037 ] [0.96741863 0.26484179 0.79711918] [0.46715324 0.10026463 0.17148074]] spacegroup = 14 cell = [[8.8728, 0, 0], [0, 4.9619, 0], [-11.928153840214, 0, 8.155548789272]] ========================================= Step Time Energy fmax BFGS: 0 16:42:50 -217.238187 0.8509 BFGS: 1 16:42:50 -217.334329 0.7800 BFGS: 2 16:42:50 -217.453438 0.5557 BFGS: 3 16:42:51 -217.481771 0.4950 BFGS: 4 16:42:51 -217.549605 0.3763 BFGS: 5 16:42:51 -217.612967 0.4983 BFGS: 6 16:42:51 -217.679743 0.5823 BFGS: 7 16:42:51 -217.750388 0.6394 BFGS: 8 16:42:52 -217.823928 0.6798 BFGS: 9 16:42:52 -217.899156 0.7062 BFGS: 10 16:42:53 -217.975482 0.7364 BFGS: 11 16:42:53 -218.051953 0.7569 BFGS: 12 16:42:53 -218.127805 0.7703 BFGS: 13 16:42:53 -218.202495 0.7774 BFGS: 14 16:42:53 -218.275611 0.7765 BFGS: 15 16:42:53 -218.346498 0.7683 BFGS: 16 16:42:53 -218.414700 0.7527 BFGS: 17 16:42:53 -218.479699 0.7317 BFGS: 18 16:42:53 -218.541207 0.7046 BFGS: 19 16:42:53 -218.599069 0.6710 BFGS: 20 16:42:53 -218.653038 0.6297 BFGS: 21 16:42:53 -218.702808 0.5827 BFGS: 22 16:42:54 -218.748397 0.5306 BFGS: 23 16:42:55 -218.789939 0.4750 BFGS: 24 16:42:55 -218.827604 0.4137 BFGS: 25 16:42:55 -218.861649 0.3470 BFGS: 26 16:42:56 -218.892660 0.2922 BFGS: 27 16:42:56 -218.921386 0.2647 BFGS: 28 16:42:56 -218.948807 0.2620 BFGS: 29 16:42:57 -218.976226 0.2629 BFGS: 30 16:42:57 -219.005189 0.2785 BFGS: 31 16:42:58 -219.037851 0.3316 BFGS: 32 16:42:58 -219.077488 0.3870 BFGS: 33 16:42:58 -219.115024 0.3761 BFGS: 34 16:42:59 -219.146437 0.2908 BFGS: 35 16:42:59 -219.163437 0.1953 BFGS: 36 16:42:59 -219.176964 0.2277 BFGS: 37 16:43:00 -219.195186 0.2689 BFGS: 38 16:43:00 -219.210435 0.2532 BFGS: 39 16:43:00 -219.224588 0.2020 BFGS: 40 16:43:00 -219.238236 0.1419 BFGS: 41 16:43:01 -219.246300 0.0656 BFGS: 42 16:43:01 -219.248555 0.0581 BFGS: 43 16:43:01 -219.249507 0.0582 BFGS: 44 16:43:01 -219.249759 0.0562 BFGS: 45 16:43:02 -219.250136 0.0592 BFGS: 46 16:43:02 -219.250787 0.0636 BFGS: 47 16:43:02 -219.251882 0.0693 BFGS: 48 16:43:03 -219.253326 0.0739 BFGS: 49 16:43:03 -219.254893 0.0886 BFGS: 50 16:43:03 -219.256448 0.0856 BFGS: 51 16:43:03 -219.258242 0.0614 BFGS: 52 16:43:03 -219.259927 0.0603 BFGS: 53 16:43:04 -219.261128 0.0567 BFGS: 54 16:43:04 -219.261943 0.0519 BFGS: 55 16:43:04 -219.262568 0.0466 BFGS: 56 16:43:04 -219.263227 0.0395 BFGS: 57 16:43:04 -219.263775 0.0322 BFGS: 58 16:43:05 -219.264059 0.0284 BFGS: 59 16:43:05 -219.264239 0.0303 BFGS: 60 16:43:05 -219.264491 0.0333 BFGS: 61 16:43:05 -219.264983 0.0380 BFGS: 62 16:43:05 -219.265964 0.0433 BFGS: 63 16:43:06 -219.267825 0.0652 BFGS: 64 16:43:06 -219.269835 0.0727 BFGS: 65 16:43:06 -219.271438 0.0551 BFGS: 66 16:43:07 -219.272251 0.0404 BFGS: 67 16:43:07 -219.272676 0.0261 BFGS: 68 16:43:07 -219.272914 0.0220 BFGS: 69 16:43:07 -219.273091 0.0204 BFGS: 70 16:43:08 -219.273203 0.0180 BFGS: 71 16:43:08 -219.273290 0.0157 BFGS: 72 16:43:08 -219.273377 0.0158 BFGS: 73 16:43:08 -219.273485 0.0182 BFGS: 74 16:43:08 -219.273635 0.0208 BFGS: 75 16:43:09 -219.273855 0.0254 BFGS: 76 16:43:10 -219.274111 0.0234 BFGS: 77 16:43:10 -219.274300 0.0156 BFGS: 78 16:43:11 -219.274373 0.0091 BFGS: 79 16:43:11 -219.274387 0.0058 BFGS: 80 16:43:12 -219.274390 0.0050 BFGS: 81 16:43:12 -219.274392 0.0046 BFGS: 82 16:43:12 -219.274395 0.0046 BFGS: 83 16:43:13 -219.274401 0.0050 BFGS: 84 16:43:13 -219.274409 0.0049 BFGS: 85 16:43:13 -219.274416 0.0026 BFGS: 86 16:43:14 -219.274419 0.0017 BFGS: 87 16:43:14 -219.274419 0.0011 BFGS: 88 16:43:14 -219.274420 0.0010 BFGS: 89 16:43:14 -219.274420 0.0011 BFGS: 90 16:43:15 -219.274420 0.0014 BFGS: 91 16:43:15 -219.274421 0.0017 BFGS: 92 16:43:15 -219.274422 0.0025 BFGS: 93 16:43:16 -219.274425 0.0035 BFGS: 94 16:43:16 -219.274428 0.0033 BFGS: 95 16:43:16 -219.274429 0.0017 BFGS: 96 16:43:16 -219.274430 0.0003 BFGS: 97 16:43:17 -219.274430 0.0000 BFGS: 98 16:43:17 -219.274430 0.0000 BFGS: 99 16:43:17 -219.274430 0.0000 BFGS: 100 16:43:17 -219.274430 0.0000 BFGS: 101 16:43:18 -219.274430 0.0000 BFGS: 102 16:43:18 -219.274430 0.0000 BFGS: 103 16:43:18 -219.274430 0.0000 BFGS: 104 16:43:19 -219.274430 0.0000 Minimization converged after 104 steps. Maximum force component: 7.90867471598539e-09 eV/Angstrom Maximum stress component: 1.3293427552291638e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.11572929 0.13137719 0.96321081] [0.88427071 0.63137719 0.53678919] [0.88427071 0.86862281 0.03678919] [0.11572929 0.36862281 0.46321081] [0.64602065 0.41594028 0.67249462] [0.35397935 0.91594028 0.82750538] [0.35397935 0.58405972 0.32750538] [0.64602065 0.08405972 0.17249462] [0.87550405 0.0204507 0.6739862 ] [0.12449595 0.5204507 0.8260138 ] [0.12449595 0.9795493 0.3260138 ] [0.87550405 0.4795493 0.1739862 ] [0.55428923 0.19421603 0.31003081] [0.44571077 0.69421603 0.18996919] [0.44571077 0.80578397 0.68996919] [0.55428923 0.30578397 0.81003081] [0.93989487 0.272042 0.78381068] [0.06010513 0.772042 0.71618932] [0.06010513 0.727958 0.21618932] [0.93989487 0.227958 0.28381068] [0.43658653 0.02286701 0.15619719] [0.56341347 0.52286701 0.34380281] [0.56341347 0.97713299 0.84380281] [0.43658653 0.47713299 0.65619719]] cellpar = Cell([[8.404174391740192, -4.635836331328359e-19, -0.10804813530833701], [-3.137047240916835e-19, 4.696436949710853, 3.461258836894008e-18], [-11.398465816204965, 6.492986736091554e-18, 7.637018135935164]]) forces = [[-4.15689432e-10 -1.55103364e-09 4.40443816e-09] [ 4.15689432e-10 -1.55103364e-09 -4.40443816e-09] [ 4.15689432e-10 1.55103364e-09 -4.40443816e-09] [-4.15689432e-10 1.55103364e-09 4.40443816e-09] [-4.12967607e-09 1.65575668e-09 -1.39671489e-09] [ 4.12967607e-09 1.65575668e-09 1.39671489e-09] [ 4.12967607e-09 -1.65575668e-09 1.39671489e-09] [-4.12967607e-09 -1.65575668e-09 -1.39671489e-09] [-3.71669262e-10 4.33703859e-10 -1.51792832e-09] [ 3.71669262e-10 4.33703859e-10 1.51792832e-09] [ 3.71669262e-10 -4.33703859e-10 1.51792832e-09] [-3.71669262e-10 -4.33703859e-10 -1.51792832e-09] [ 1.83860127e-09 -6.43057360e-09 -3.32965171e-09] [-1.83860127e-09 -6.43057360e-09 3.32965171e-09] [-1.83860127e-09 6.43057360e-09 3.32965171e-09] [ 1.83860127e-09 6.43057360e-09 -3.32965171e-09] [ 1.20231348e-09 -1.43779424e-09 -7.82306375e-10] [-1.20231348e-09 -1.43779424e-09 7.82306375e-10] [-1.20231348e-09 1.43779424e-09 7.82306375e-10] [ 1.20231348e-09 1.43779424e-09 -7.82306375e-10] [ 2.32790026e-09 7.90867472e-09 2.40093244e-10] [-2.32790026e-09 7.90867472e-09 -2.40093244e-10] [-2.32790026e-09 -7.90867472e-09 -2.40093244e-10] [ 2.32790026e-09 -7.90867472e-09 2.40093244e-10]] stress = [-1.60834008e-11 -1.32934276e-10 2.50143711e-12 2.95207448e-26 2.81666860e-11 6.46069190e-32] energy per atom = -9.136434580698246 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0