element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC48_15_ae3f_2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2218', '1.7345399', '1.0053449', '120.1697', '0.38297265', '0.26809323', '0.12365979', '0.94272102', '0.3097446', '0.10419553', '0.3288151', '0.017903941', '0.21138494', '0.47811122', '0.14057703', '0.10837587', '0.073344259', '0.50606235', '0.15851462', '0.54012699'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.38297265 0.25 ] [0.26809323 0.12365979 0.94272102] [0.3097446 0.10419553 0.3288151 ] [0.01790394 0.21138494 0.47811122] [0.14057703 0.10837587 0.07334426] [0.50606235 0.15851462 0.54012699]] spacegroup = 15 cell = [[7.2218, 0, 0], [0, 12.5265, 0], [-3.6488070820091, 0, 6.2769112657644]] ========================================= Step Time Energy fmax BFGS: 0 14:48:05 -73.510379 0.759925 BFGS: 1 14:48:06 -73.627862 0.644425 BFGS: 2 14:48:06 -73.871423 0.304408 BFGS: 3 14:48:06 -73.891806 0.281119 BFGS: 4 14:48:06 -73.956965 0.090503 BFGS: 5 14:48:06 -73.961808 0.085402 BFGS: 6 14:48:06 -73.968978 0.080232 BFGS: 7 14:48:06 -73.976284 0.098760 BFGS: 8 14:48:06 -73.985249 0.098034 BFGS: 9 14:48:07 -73.991677 0.097189 BFGS: 10 14:48:07 -73.997396 0.104126 BFGS: 11 14:48:08 -74.002857 0.105585 BFGS: 12 14:48:08 -74.007813 0.081642 BFGS: 13 14:48:08 -74.011267 0.067711 BFGS: 14 14:48:08 -74.013961 0.077598 BFGS: 15 14:48:08 -74.016729 0.074586 BFGS: 16 14:48:08 -74.019360 0.059332 BFGS: 17 14:48:08 -74.021271 0.053409 BFGS: 18 14:48:08 -74.022686 0.051206 BFGS: 19 14:48:09 -74.024429 0.055359 BFGS: 20 14:48:09 -74.027157 0.061190 BFGS: 21 14:48:09 -74.030363 0.067749 BFGS: 22 14:48:10 -74.032617 0.052778 BFGS: 23 14:48:10 -74.033778 0.036908 BFGS: 24 14:48:11 -74.034636 0.038737 BFGS: 25 14:48:11 -74.035515 0.038998 BFGS: 26 14:48:11 -74.036429 0.039213 BFGS: 27 14:48:11 -74.037194 0.038242 BFGS: 28 14:48:12 -74.037847 0.038358 BFGS: 29 14:48:12 -74.038464 0.037912 BFGS: 30 14:48:12 -74.039012 0.036349 BFGS: 31 14:48:13 -74.039421 0.034307 BFGS: 32 14:48:13 -74.039744 0.032561 BFGS: 33 14:48:13 -74.040093 0.031274 BFGS: 34 14:48:13 -74.040568 0.030757 BFGS: 35 14:48:13 -74.041125 0.030442 BFGS: 36 14:48:14 -74.041641 0.030990 BFGS: 37 14:48:14 -74.042160 0.031670 BFGS: 38 14:48:14 -74.042842 0.032144 BFGS: 39 14:48:14 -74.043716 0.031778 BFGS: 40 14:48:15 -74.044612 0.032883 BFGS: 41 14:48:15 -74.045361 0.033906 BFGS: 42 14:48:15 -74.045984 0.028364 BFGS: 43 14:48:15 -74.046730 0.026446 BFGS: 44 14:48:15 -74.047920 0.037965 BFGS: 45 14:48:16 -74.049388 0.045616 BFGS: 46 14:48:16 -74.050718 0.052686 BFGS: 47 14:48:16 -74.051779 0.049153 BFGS: 48 14:48:16 -74.052557 0.032807 BFGS: 49 14:48:16 -74.052967 0.014958 BFGS: 50 14:48:16 -74.053127 0.012093 BFGS: 51 14:48:17 -74.053184 0.011107 BFGS: 52 14:48:17 -74.053229 0.010465 BFGS: 53 14:48:17 -74.053293 0.010024 BFGS: 54 14:48:18 -74.053358 0.010196 BFGS: 55 14:48:18 -74.053403 0.010839 BFGS: 56 14:48:18 -74.053431 0.011423 BFGS: 57 14:48:18 -74.053457 0.011789 BFGS: 58 14:48:18 -74.053487 0.011851 BFGS: 59 14:48:18 -74.053523 0.011536 BFGS: 60 14:48:19 -74.053570 0.011637 BFGS: 61 14:48:19 -74.053633 0.011765 BFGS: 62 14:48:19 -74.053708 0.009287 BFGS: 63 14:48:19 -74.053768 0.009150 BFGS: 64 14:48:19 -74.053800 0.009476 BFGS: 65 14:48:19 -74.053825 0.009809 BFGS: 66 14:48:19 -74.053863 0.010033 BFGS: 67 14:48:19 -74.053930 0.009831 BFGS: 68 14:48:19 -74.054024 0.008785 BFGS: 69 14:48:19 -74.054116 0.009551 BFGS: 70 14:48:19 -74.054185 0.010777 BFGS: 71 14:48:19 -74.054250 0.011058 BFGS: 72 14:48:19 -74.054341 0.010236 BFGS: 73 14:48:20 -74.054459 0.008773 BFGS: 74 14:48:20 -74.054553 0.008388 BFGS: 75 14:48:20 -74.054594 0.005759 BFGS: 76 14:48:20 -74.054607 0.004666 BFGS: 77 14:48:20 -74.054612 0.004724 BFGS: 78 14:48:20 -74.054614 0.004809 BFGS: 79 14:48:20 -74.054615 0.004858 BFGS: 80 14:48:20 -74.054616 0.004881 BFGS: 81 14:48:20 -74.054619 0.004856 BFGS: 82 14:48:20 -74.054627 0.004671 BFGS: 83 14:48:20 -74.054643 0.004070 BFGS: 84 14:48:21 -74.054672 0.003311 BFGS: 85 14:48:21 -74.054701 0.002601 BFGS: 86 14:48:21 -74.054715 0.001000 BFGS: 87 14:48:21 -74.054717 0.000130 BFGS: 88 14:48:21 -74.054717 0.000079 BFGS: 89 14:48:21 -74.054717 0.000082 BFGS: 90 14:48:21 -74.054717 0.000083 BFGS: 91 14:48:21 -74.054717 0.000085 BFGS: 92 14:48:21 -74.054717 0.000087 BFGS: 93 14:48:21 -74.054717 0.000086 BFGS: 94 14:48:21 -74.054717 0.000076 BFGS: 95 14:48:21 -74.054717 0.000057 BFGS: 96 14:48:21 -74.054717 0.000033 BFGS: 97 14:48:21 -74.054717 0.000008 BFGS: 98 14:48:22 -74.054717 0.000001 BFGS: 99 14:48:22 -74.054717 0.000000 BFGS: 100 14:48:22 -74.054717 0.000000 Minimization converged after 100 steps. Maximum force component: 3.4636629944970674e-09 eV/Angstrom Maximum stress component: 4.59982576357336e-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', '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'] basis = [[2.27259733e-32 0.00000000e+00 2.38763401e-33] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.22912268e-18] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 3.74230760e-01 2.50000000e-01] [5.00000000e-01 8.74230760e-01 2.50000000e-01] [1.00000000e+00 6.25769240e-01 7.50000000e-01] [5.00000000e-01 1.25769240e-01 7.50000000e-01] [2.85329918e-01 1.16500261e-01 9.58456112e-01] [7.14670082e-01 1.16500261e-01 5.41543888e-01] [7.85329918e-01 6.16500261e-01 9.58456112e-01] [2.14670082e-01 6.16500261e-01 5.41543888e-01] [7.14670082e-01 8.83499739e-01 4.15438882e-02] [2.85329918e-01 8.83499739e-01 4.58456112e-01] [2.14670082e-01 3.83499739e-01 4.15438882e-02] [7.85329918e-01 3.83499739e-01 4.58456112e-01] [3.00937414e-01 1.09758045e-01 3.27768767e-01] [6.99062586e-01 1.09758045e-01 1.72231233e-01] [8.00937414e-01 6.09758045e-01 3.27768767e-01] [1.99062586e-01 6.09758045e-01 1.72231233e-01] [6.99062586e-01 8.90241955e-01 6.72231233e-01] [3.00937414e-01 8.90241955e-01 8.27768767e-01] [1.99062586e-01 3.90241955e-01 6.72231233e-01] [8.00937414e-01 3.90241955e-01 8.27768767e-01] [9.99958414e-01 2.13885875e-01 4.88030275e-01] [4.15857554e-05 2.13885875e-01 1.19697252e-02] [4.99958414e-01 7.13885875e-01 4.88030275e-01] [5.00041586e-01 7.13885875e-01 1.19697252e-02] [4.15857554e-05 7.86114125e-01 5.11969725e-01] [9.99958414e-01 7.86114125e-01 9.88030275e-01] [5.00041586e-01 2.86114125e-01 5.11969725e-01] [4.99958414e-01 2.86114125e-01 9.88030275e-01] [1.44555464e-01 1.08448874e-01 7.32423521e-02] [8.55444536e-01 1.08448874e-01 4.26757648e-01] [6.44555464e-01 6.08448874e-01 7.32423521e-02] [3.55444536e-01 6.08448874e-01 4.26757648e-01] [8.55444536e-01 8.91551126e-01 9.26757648e-01] [1.44555464e-01 8.91551126e-01 5.73242352e-01] [3.55444536e-01 3.91551126e-01 9.26757648e-01] [6.44555464e-01 3.91551126e-01 5.73242352e-01] [5.02824893e-01 1.58959344e-01 5.34210480e-01] [4.97175107e-01 1.58959344e-01 9.65789520e-01] [2.82489296e-03 6.58959344e-01 5.34210480e-01] [9.97175107e-01 6.58959344e-01 9.65789520e-01] [4.97175107e-01 8.41040656e-01 4.65789520e-01] [5.02824893e-01 8.41040656e-01 3.42104801e-02] [9.97175107e-01 3.41040656e-01 4.65789520e-01] [2.82489296e-03 3.41040656e-01 3.42104801e-02]] cellpar = Cell([[7.269776682878604, 2.3725323855333926e-20, 0.07120076231786186], [4.338906618085526e-20, 12.52472358200331, -8.820212966194828e-19], [-3.6110987092594953, -4.538897122665846e-19, 6.190305132169995]]) forces = [[-7.16855327e-31 -6.17516549e-31 -7.02093723e-33] [ 2.13924613e-51 6.17516549e-31 -4.34870074e-50] [ 3.13037746e-31 -1.54379137e-31 -1.50408761e-31] [ 1.80386751e-31 -9.26274823e-31 3.08716075e-31] [ 1.67092335e-30 4.95178470e-10 -3.47953629e-29] [ 1.53739267e-30 4.95178470e-10 -3.45664587e-29] [-1.62641312e-30 -4.95178470e-10 3.47190615e-29] [-1.80504050e-30 -4.95178470e-10 3.48707867e-29] [ 3.46366299e-09 -1.27004892e-09 -1.13129781e-09] [-3.46366299e-09 -1.27004892e-09 1.13129781e-09] [ 3.46366299e-09 -1.27004892e-09 -1.13129781e-09] [-3.46366299e-09 -1.27004892e-09 1.13129781e-09] [-3.46366299e-09 1.27004892e-09 1.13129781e-09] [ 3.46366299e-09 1.27004892e-09 -1.13129781e-09] [-3.46366299e-09 1.27004892e-09 1.13129781e-09] [ 3.46366299e-09 1.27004892e-09 -1.13129781e-09] [-3.74336602e-10 7.13339654e-11 -2.30281021e-09] [ 3.74336602e-10 7.13339654e-11 2.30281021e-09] [-3.74336602e-10 7.13339654e-11 -2.30281021e-09] [ 3.74336602e-10 7.13339654e-11 2.30281021e-09] [ 3.74336602e-10 -7.13339654e-11 2.30281021e-09] [-3.74336602e-10 -7.13339654e-11 -2.30281021e-09] [ 3.74336602e-10 -7.13339654e-11 2.30281021e-09] [-3.74336602e-10 -7.13339654e-11 -2.30281021e-09] [ 3.16437638e-09 2.20695684e-10 -1.19347120e-09] [-3.16437638e-09 2.20695684e-10 1.19347120e-09] [ 3.16437638e-09 2.20695684e-10 -1.19347120e-09] [-3.16437638e-09 2.20695684e-10 1.19347120e-09] [-3.16437638e-09 -2.20695684e-10 1.19347120e-09] [ 3.16437638e-09 -2.20695684e-10 -1.19347120e-09] [-3.16437638e-09 -2.20695684e-10 1.19347120e-09] [ 3.16437638e-09 -2.20695684e-10 -1.19347120e-09] [-2.36749419e-09 4.88257362e-11 1.58378717e-09] [ 2.36749419e-09 4.88257362e-11 -1.58378717e-09] [-2.36749419e-09 4.88257362e-11 1.58378717e-09] [ 2.36749419e-09 4.88257362e-11 -1.58378717e-09] [ 2.36749419e-09 -4.88257362e-11 -1.58378717e-09] [-2.36749419e-09 -4.88257362e-11 1.58378717e-09] [ 2.36749419e-09 -4.88257362e-11 -1.58378717e-09] [-2.36749419e-09 -4.88257362e-11 1.58378717e-09] [ 2.11673054e-09 1.56063645e-09 -1.77322870e-09] [-2.11673054e-09 1.56063645e-09 1.77322870e-09] [ 2.11673054e-09 1.56063645e-09 -1.77322870e-09] [-2.11673054e-09 1.56063645e-09 1.77322870e-09] [-2.11673054e-09 -1.56063645e-09 1.77322870e-09] [ 2.11673054e-09 -1.56063645e-09 -1.77322870e-09] [-2.11673054e-09 -1.56063645e-09 1.77322870e-09] [ 2.11673054e-09 -1.56063645e-09 -1.77322870e-09]] stress = [-1.87629608e-10 -4.59982576e-10 -3.13697234e-10 3.10070112e-26 1.51273558e-11 -1.49888297e-27] energy per atom = -1.5428066137507928 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0