element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_24_bcd_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.4969', '0.3023637', '0.27456459', '0.44023615', '0.18693577', '0.82241812', '0.59347962', '0.12042948', '0.1663637', '0.012009195'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.92758188] [0.25 0.34347962 0. ] [0.37042948 0.76200919 0.0836363 ] [0.69023615 0. 0.25 ] [0.43693577 0. 0.25 ]] spacegroup = 24 cell = [[15.4969, 0, 0], [0, 4.2549, 0], [0, 0, 4.6857]] ========================================= Step Time Energy fmax BFGS: 0 13:33:18 -457.896408 3.2872 BFGS: 1 13:33:19 -459.251101 1.6622 BFGS: 2 13:33:19 -459.837392 0.4305 BFGS: 3 13:33:19 -459.859678 0.3280 BFGS: 4 13:33:19 -459.876720 0.2626 BFGS: 5 13:33:20 -459.883623 0.2522 BFGS: 6 13:33:20 -459.889710 0.2588 BFGS: 7 13:33:21 -459.899608 0.2739 BFGS: 8 13:33:21 -459.917193 0.2870 BFGS: 9 13:33:21 -459.937379 0.3302 BFGS: 10 13:33:21 -459.956676 0.3519 BFGS: 11 13:33:21 -459.975975 0.3555 BFGS: 12 13:33:22 -459.994915 0.3461 BFGS: 13 13:33:22 -460.015265 0.3273 BFGS: 14 13:33:22 -460.030951 0.3019 BFGS: 15 13:33:22 -460.047103 0.2749 BFGS: 16 13:33:22 -460.060309 0.2679 BFGS: 17 13:33:22 -460.073271 0.2608 BFGS: 18 13:33:22 -460.084549 0.2535 BFGS: 19 13:33:22 -460.092638 0.2458 BFGS: 20 13:33:22 -460.099468 0.2381 BFGS: 21 13:33:22 -460.104869 0.2307 BFGS: 22 13:33:23 -460.110715 0.2300 BFGS: 23 13:33:23 -460.119794 0.2415 BFGS: 24 13:33:23 -460.123044 0.2502 BFGS: 25 13:33:23 -460.129470 0.2570 BFGS: 26 13:33:23 -460.136307 0.2612 BFGS: 27 13:33:23 -460.143645 0.2630 BFGS: 28 13:33:23 -460.150652 0.2628 BFGS: 29 13:33:23 -460.158421 0.2608 BFGS: 30 13:33:23 -460.166746 0.2573 BFGS: 31 13:33:23 -460.176995 0.2530 BFGS: 32 13:33:24 -460.188737 0.2477 BFGS: 33 13:33:24 -460.199302 0.2417 BFGS: 34 13:33:24 -460.208971 0.2464 BFGS: 35 13:33:24 -460.222485 0.2494 BFGS: 36 13:33:25 -460.233299 0.2509 BFGS: 37 13:33:25 -460.246949 0.2509 BFGS: 38 13:33:25 -460.256519 0.2500 BFGS: 39 13:33:25 -460.268235 0.2482 BFGS: 40 13:33:25 -460.281372 0.2454 BFGS: 41 13:33:25 -460.293100 0.2417 BFGS: 42 13:33:25 -460.302067 0.2375 BFGS: 43 13:33:26 -460.311098 0.2325 BFGS: 44 13:33:26 -460.324662 0.2269 BFGS: 45 13:33:26 -460.333121 0.2208 BFGS: 46 13:33:26 -460.341395 0.2143 BFGS: 47 13:33:27 -460.349559 0.2071 BFGS: 48 13:33:27 -460.359576 0.1994 BFGS: 49 13:33:28 -460.367015 0.1914 BFGS: 50 13:33:28 -460.375632 0.1830 BFGS: 51 13:33:28 -460.382629 0.1741 BFGS: 52 13:33:28 -460.391302 0.1648 BFGS: 53 13:33:28 -460.399420 0.1551 BFGS: 54 13:33:29 -460.407405 0.1453 BFGS: 55 13:33:29 -460.414222 0.1350 BFGS: 56 13:33:29 -460.420502 0.1252 BFGS: 57 13:33:29 -460.425266 0.1190 BFGS: 58 13:33:29 -460.430765 0.1120 BFGS: 59 13:33:29 -460.436944 0.1043 BFGS: 60 13:33:29 -460.440442 0.0956 BFGS: 61 13:33:29 -460.444802 0.0863 BFGS: 62 13:33:30 -460.447435 0.0775 BFGS: 63 13:33:30 -460.450851 0.0837 BFGS: 64 13:33:30 -460.453711 0.0894 BFGS: 65 13:33:30 -460.457721 0.0944 BFGS: 66 13:33:30 -460.459945 0.0984 BFGS: 67 13:33:31 -460.460395 0.0981 BFGS: 68 13:33:31 -460.461420 0.0927 BFGS: 69 13:33:31 -460.461843 0.0794 BFGS: 70 13:33:31 -460.463558 0.0805 BFGS: 71 13:33:31 -460.460893 0.0888 BFGS: 72 13:33:32 -460.462643 0.0870 BFGS: 73 13:33:32 -460.462096 0.0737 BFGS: 74 13:33:32 -460.466097 0.0555 BFGS: 75 13:33:32 -460.469387 0.0559 BFGS: 76 13:33:32 -460.472478 0.0516 BFGS: 77 13:33:32 -460.476760 0.0424 BFGS: 78 13:33:33 -460.478888 0.0299 BFGS: 79 13:33:33 -460.480790 0.0139 BFGS: 80 13:33:33 -460.480892 0.0075 BFGS: 81 13:33:33 -460.480916 0.0043 BFGS: 82 13:33:33 -460.480896 0.0015 BFGS: 83 13:33:33 -460.480891 0.0010 BFGS: 84 13:33:33 -460.480876 0.0004 BFGS: 85 13:33:33 -460.480879 0.0002 BFGS: 86 13:33:33 -460.480873 0.0001 BFGS: 87 13:33:33 -460.480869 0.0000 BFGS: 88 13:33:34 -460.480873 0.0000 BFGS: 89 13:33:34 -460.480857 0.0000 BFGS: 90 13:33:34 -460.480874 0.0000 BFGS: 91 13:33:34 -460.480879 0.0000 BFGS: 92 13:33:34 -460.480881 0.0000 BFGS: 93 13:33:34 -460.480870 0.0000 BFGS: 94 13:33:34 -460.480866 0.0000 BFGS: 95 13:33:34 -460.480878 0.0000 BFGS: 96 13:33:34 -460.480866 0.0000 BFGS: 97 13:33:34 -460.480887 0.0000 BFGS: 98 13:33:34 -460.480880 0.0000 BFGS: 99 13:33:35 -460.480873 0.0000 BFGS: 100 13:33:35 -460.480882 0.0000 BFGS: 101 13:33:35 -460.480881 0.0000 BFGS: 102 13:33:35 -460.480885 0.0000 BFGS: 103 13:33:35 -460.480875 0.0000 BFGS: 104 13:33:35 -460.480875 0.0000 BFGS: 105 13:33:35 -460.480870 0.0000 BFGS: 106 13:33:35 -460.480877 0.0000 BFGS: 107 13:33:35 -460.480877 0.0000 BFGS: 108 13:33:36 -460.480878 0.0000 BFGS: 109 13:33:36 -460.480871 0.0000 BFGS: 110 13:33:36 -460.480866 0.0000 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0.0000 BFGS: 9957 14:02:30 -460.480875 0.0000 BFGS: 9958 14:02:30 -460.480872 0.0000 BFGS: 9959 14:02:30 -460.480877 0.0000 BFGS: 9960 14:02:30 -460.480872 0.0000 BFGS: 9961 14:02:30 -460.480876 0.0000 BFGS: 9962 14:02:30 -460.480873 0.0000 BFGS: 9963 14:02:30 -460.480875 0.0000 BFGS: 9964 14:02:31 -460.480873 0.0000 BFGS: 9965 14:02:31 -460.480876 0.0000 BFGS: 9966 14:02:31 -460.480873 0.0000 BFGS: 9967 14:02:31 -460.480877 0.0000 BFGS: 9968 14:02:31 -460.480871 0.0000 BFGS: 9969 14:02:31 -460.480875 0.0000 BFGS: 9970 14:02:31 -460.480875 0.0000 BFGS: 9971 14:02:31 -460.480869 0.0000 BFGS: 9972 14:02:31 -460.480878 0.0000 BFGS: 9973 14:02:31 -460.480877 0.0000 BFGS: 9974 14:02:32 -460.480873 0.0000 BFGS: 9975 14:02:32 -460.480869 0.0000 BFGS: 9976 14:02:33 -460.480878 0.0000 BFGS: 9977 14:02:33 -460.480877 0.0000 BFGS: 9978 14:02:33 -460.480873 0.0000 BFGS: 9979 14:02:33 -460.480876 0.0000 BFGS: 9980 14:02:34 -460.480872 0.0000 BFGS: 9981 14:02:34 -460.480877 0.0000 BFGS: 9982 14:02:34 -460.480873 0.0000 BFGS: 9983 14:02:34 -460.480872 0.0000 BFGS: 9984 14:02:34 -460.480878 0.0000 BFGS: 9985 14:02:35 -460.480873 0.0000 BFGS: 9986 14:02:35 -460.480873 0.0000 BFGS: 9987 14:02:35 -460.480875 0.0000 BFGS: 9988 14:02:35 -460.480875 0.0000 BFGS: 9989 14:02:35 -460.480872 0.0000 BFGS: 9990 14:02:36 -460.480876 0.0000 BFGS: 9991 14:02:36 -460.480869 0.0000 BFGS: 9992 14:02:36 -460.480877 0.0000 BFGS: 9993 14:02:36 -460.480877 0.0000 BFGS: 9994 14:02:36 -460.480869 0.0000 BFGS: 9995 14:02:36 -460.480878 0.0000 BFGS: 9996 14:02:37 -460.480873 0.0000 BFGS: 9997 14:02:37 -460.480872 0.0000 BFGS: 9998 14:02:38 -460.480878 0.0000 BFGS: 9999 14:02:38 -460.480873 0.0000 BFGS: 10000 14:02:38 -460.480873 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.2276383761639087e-07 eV/Angstrom Maximum stress component: 2.1827542845026927e-08 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 = [[0.00000000e+00 2.50000000e-01 9.25882799e-01] [5.00000000e-01 7.50000000e-01 4.25882799e-01] [4.07112115e-17 7.50000000e-01 5.74117201e-01] [5.00000000e-01 2.50000000e-01 7.41172014e-02] [2.50000000e-01 3.42866004e-01 2.73469689e-16] [2.50000000e-01 6.57133996e-01 5.00000000e-01] [7.50000000e-01 8.42866004e-01 5.00000000e-01] [7.50000000e-01 1.57133996e-01 2.51756515e-16] [3.74098515e-01 7.57289043e-01 8.32373251e-02] [1.25901485e-01 2.42710957e-01 5.83237325e-01] [6.25901485e-01 2.57289043e-01 4.16762675e-01] [8.74098515e-01 7.42710957e-01 9.16762675e-01] [8.74098515e-01 2.57289043e-01 5.83237325e-01] [6.25901485e-01 7.42710957e-01 8.32373251e-02] [1.25901485e-01 7.57289043e-01 9.16762675e-01] [3.74098515e-01 2.42710957e-01 4.16762675e-01] [6.86270683e-01 0.00000000e+00 2.50000000e-01] [8.13729317e-01 0.00000000e+00 7.50000000e-01] [3.13729317e-01 5.00000000e-01 2.50000000e-01] [1.86270683e-01 5.00000000e-01 7.50000000e-01] [4.37917761e-01 0.00000000e+00 2.50000000e-01] [6.20822392e-02 8.76963323e-33 7.50000000e-01] [5.62082239e-01 5.00000000e-01 2.50000000e-01] [9.37917761e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[16.245701601633893, 4.971757547068939e-32, 4.8135064258000385e-15], [0.0, 4.216579414045668, -1.0528701443734165e-17], [0.0, -1.235700518252455e-17, 4.076715687612837]]) forces = [[-2.56311977e-29 -1.72063043e-26 5.68313856e-09] [ 5.12623955e-29 -1.72794828e-26 5.68313856e-09] [ 2.56311977e-29 1.71996517e-26 -5.68313856e-09] [ 5.12623955e-29 1.72262620e-26 -5.68313856e-09] [ 0.00000000e+00 -7.91944221e-09 1.97746644e-26] [ 0.00000000e+00 7.91944221e-09 -1.97746644e-26] [ 2.56311977e-29 -7.91944221e-09 1.97746644e-26] [ 2.56311977e-29 7.91944221e-09 -1.97746644e-26] [ 8.27665662e-08 3.62774668e-08 5.95864701e-09] [-8.27665662e-08 -3.62774668e-08 5.95864701e-09] [-8.27665662e-08 3.62774668e-08 -5.95864701e-09] [ 8.27665662e-08 -3.62774668e-08 -5.95864701e-09] [ 8.27665662e-08 3.62774668e-08 5.95864701e-09] [-8.27665662e-08 -3.62774668e-08 5.95864701e-09] [-8.27665662e-08 3.62774668e-08 -5.95864701e-09] [ 8.27665662e-08 -3.62774668e-08 -5.95864701e-09] [-1.22763838e-07 -3.75700632e-40 -3.63742075e-23] [ 1.22763838e-07 3.75700632e-40 3.63742075e-23] [ 1.22763838e-07 3.75700632e-40 3.63742075e-23] [-1.22763838e-07 -3.75700632e-40 -3.63742075e-23] [ 5.20740435e-08 1.59364935e-40 1.54292347e-23] [-5.20740435e-08 -1.59364935e-40 -1.54292347e-23] [-5.20740435e-08 -1.59364935e-40 -1.54292347e-23] [ 5.20740435e-08 1.59364935e-40 1.54292347e-23]] stress = [-9.70916077e-09 -2.18275428e-08 1.13615083e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.186703025634234 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0