element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP48_55_gh3i_2i Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', '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: ['9.8898', '1.0021841', '0.85641772', '0.35075085', '0.34814755', '0.14964383', '0.14740738', '0.69286756', '0.8068333', '0.25114204', '0.95903906', '0.81776696', '0.21733479', '0.68330794', '0.54098269', '0.28159749', '0.8299476', '0.8793806', '0.31267557', '0.62125104', '0.67023085', '0.1873587'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.35075085 0.34814755 0. ] [0.14964383 0.14740738 0.5 ] [0.69286756 0.8068333 0.25114204] [0.95903906 0.81776696 0.21733479] [0.68330794 0.54098269 0.28159749] [0.8299476 0.8793806 0.31267557] [0.62125104 0.67023085 0.1873587 ]] spacegroup = 55 cell = [[9.8898, 0, 0], [0, 9.9114, 0], [0, 0, 8.4698]] ========================================= Step Time Energy fmax BFGS: 0 17:03:53 -365.337312 1.303664 BFGS: 1 17:03:54 -365.720424 0.719299 BFGS: 2 17:03:54 -365.908182 0.368999 BFGS: 3 17:03:54 -365.939222 0.312339 BFGS: 4 17:03:54 -365.951380 0.273134 BFGS: 5 17:03:55 -365.959621 0.240981 BFGS: 6 17:03:55 -365.969452 0.198329 BFGS: 7 17:03:55 -365.976882 0.165914 BFGS: 8 17:03:56 -365.983191 0.140637 BFGS: 9 17:03:56 -365.988288 0.121868 BFGS: 10 17:03:56 -365.991975 0.108916 BFGS: 11 17:03:57 -365.994707 0.100702 BFGS: 12 17:03:57 -365.998597 0.093318 BFGS: 13 17:03:58 -366.006289 0.110179 BFGS: 14 17:03:58 -366.015625 0.156617 BFGS: 15 17:03:59 -366.025049 0.172777 BFGS: 16 17:04:00 -366.034272 0.169264 BFGS: 17 17:04:00 -366.042839 0.151396 BFGS: 18 17:04:01 -366.050353 0.122663 BFGS: 19 17:04:01 -366.056524 0.106987 BFGS: 20 17:04:01 -366.061175 0.097295 BFGS: 21 17:04:01 -366.064317 0.074710 BFGS: 22 17:04:02 -366.065834 0.054915 BFGS: 23 17:04:02 -366.067853 0.040495 BFGS: 24 17:04:02 -366.068218 0.035970 BFGS: 25 17:04:03 -366.068336 0.033632 BFGS: 26 17:04:03 -366.068433 0.032470 BFGS: 27 17:04:03 -366.068656 0.030863 BFGS: 28 17:04:04 -366.069084 0.040885 BFGS: 29 17:04:04 -366.069935 0.057698 BFGS: 30 17:04:04 -366.071167 0.060609 BFGS: 31 17:04:04 -366.072281 0.040238 BFGS: 32 17:04:05 -366.072824 0.025826 BFGS: 33 17:04:05 -366.073055 0.022061 BFGS: 34 17:04:05 -366.073286 0.022889 BFGS: 35 17:04:06 -366.073633 0.023173 BFGS: 36 17:04:06 -366.074010 0.031673 BFGS: 37 17:04:07 -366.074303 0.029329 BFGS: 38 17:04:07 -366.074502 0.031849 BFGS: 39 17:04:07 -366.074687 0.034504 BFGS: 40 17:04:08 -366.074909 0.034352 BFGS: 41 17:04:08 -366.075182 0.030913 BFGS: 42 17:04:09 -366.075553 0.034680 BFGS: 43 17:04:09 -366.076139 0.046152 BFGS: 44 17:04:10 -366.077076 0.051648 BFGS: 45 17:04:10 -366.078242 0.043518 BFGS: 46 17:04:10 -366.079134 0.024801 BFGS: 47 17:04:11 -366.079533 0.018177 BFGS: 48 17:04:11 -366.079724 0.016018 BFGS: 49 17:04:11 -366.079923 0.015366 BFGS: 50 17:04:12 -366.080125 0.011256 BFGS: 51 17:04:12 -366.080256 0.010585 BFGS: 52 17:04:12 -366.080328 0.009012 BFGS: 53 17:04:13 -366.080387 0.008895 BFGS: 54 17:04:14 -366.080480 0.010615 BFGS: 55 17:04:15 -366.080854 0.018549 BFGS: 56 17:04:15 -366.076913 0.058492 BFGS: 57 17:04:16 -366.081051 0.004901 BFGS: 58 17:04:16 -366.081137 0.003524 BFGS: 59 17:04:17 -366.081240 0.010759 BFGS: 60 17:04:17 -366.081273 0.005735 BFGS: 61 17:04:17 -366.081287 0.003927 BFGS: 62 17:04:18 -366.081300 0.001165 BFGS: 63 17:04:19 -366.081301 0.000676 BFGS: 64 17:04:19 -366.081301 0.000541 BFGS: 65 17:04:19 -366.081301 0.000601 BFGS: 66 17:04:20 -366.081302 0.000818 BFGS: 67 17:04:20 -366.081303 0.001151 BFGS: 68 17:04:20 -366.081304 0.001795 BFGS: 69 17:04:21 -366.081306 0.001906 BFGS: 70 17:04:21 -366.081307 0.001063 BFGS: 71 17:04:21 -366.081308 0.000814 BFGS: 72 17:04:22 -366.081308 0.000801 BFGS: 73 17:04:22 -366.081308 0.000788 BFGS: 74 17:04:23 -366.081308 0.000764 BFGS: 75 17:04:23 -366.081308 0.000769 BFGS: 76 17:04:23 -366.081309 0.001019 BFGS: 77 17:04:24 -366.081310 0.001853 BFGS: 78 17:04:24 -366.081313 0.003341 BFGS: 79 17:04:24 -366.081321 0.006384 BFGS: 80 17:04:24 -366.081356 0.015563 BFGS: 81 17:04:25 -366.081407 0.026943 BFGS: 82 17:04:25 -366.081464 0.038346 BFGS: 83 17:04:25 -366.081508 0.050058 BFGS: 84 17:04:25 -366.081552 0.061089 BFGS: 85 17:04:26 -366.081587 0.072328 BFGS: 86 17:04:26 -366.081707 0.075545 BFGS: 87 17:04:26 -366.081926 0.082196 BFGS: 88 17:04:26 -366.082178 0.088678 BFGS: 89 17:04:27 -366.082465 0.094833 BFGS: 90 17:04:27 -366.082788 0.100638 BFGS: 91 17:04:27 -366.083143 0.106118 BFGS: 92 17:04:28 -366.083488 0.112057 BFGS: 93 17:04:28 -366.083872 0.117460 BFGS: 94 17:04:29 -366.084287 0.122890 BFGS: 95 17:04:29 -366.084783 0.114269 BFGS: 96 17:04:29 -366.085361 0.121374 BFGS: 97 17:04:30 -366.088451 0.094100 BFGS: 98 17:04:30 -366.091111 0.080359 BFGS: 99 17:04:30 -366.094931 0.052939 BFGS: 100 17:04:31 -366.097126 0.039139 BFGS: 101 17:04:31 -366.098834 0.033797 BFGS: 102 17:04:31 -366.099200 0.025655 BFGS: 103 17:04:31 -366.099660 0.017381 BFGS: 104 17:04:31 -366.099875 0.006526 BFGS: 105 17:04:31 -366.099919 0.002470 BFGS: 106 17:04:32 -366.099926 0.001228 BFGS: 107 17:04:32 -366.099927 0.000312 BFGS: 108 17:04:32 -366.099927 0.000164 BFGS: 109 17:04:32 -366.099927 0.000054 BFGS: 110 17:04:33 -366.099927 0.000036 BFGS: 111 17:04:33 -366.099927 0.000013 BFGS: 112 17:04:33 -366.099927 0.000003 BFGS: 113 17:04:34 -366.099927 0.000000 BFGS: 114 17:04:34 -366.099927 0.000000 BFGS: 115 17:04:34 -366.099927 0.000000 BFGS: 116 17:04:34 -366.099927 0.000000 Minimization converged after 116 steps. Maximum force component: 7.550245234577703e-09 eV/Angstrom Maximum stress component: 9.289484314815468e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.24798438e-01 3.49115111e-01 0.00000000e+00] [6.75201562e-01 6.50884889e-01 1.13683534e-34] [1.75201562e-01 8.49115111e-01 0.00000000e+00] [8.24798438e-01 1.50884889e-01 1.00634071e-34] [1.22084503e-01 1.44143124e-01 5.00000000e-01] [8.77915497e-01 8.55856876e-01 5.00000000e-01] [3.77915497e-01 6.44143124e-01 5.00000000e-01] [6.22084503e-01 3.55856876e-01 5.00000000e-01] [7.10315935e-01 7.86113338e-01 2.66709968e-01] [2.89684065e-01 2.13886662e-01 2.66709968e-01] [7.89684065e-01 2.86113338e-01 7.33290032e-01] [2.10315935e-01 7.13886662e-01 7.33290032e-01] [2.89684065e-01 2.13886662e-01 7.33290032e-01] [7.10315935e-01 7.86113338e-01 7.33290032e-01] [2.10315935e-01 7.13886662e-01 2.66709968e-01] [7.89684065e-01 2.86113338e-01 2.66709968e-01] [9.73446115e-01 8.28913159e-01 2.08295468e-01] [2.65538848e-02 1.71086841e-01 2.08295468e-01] [5.26553885e-01 3.28913159e-01 7.91704532e-01] [4.73446115e-01 6.71086841e-01 7.91704532e-01] [2.65538848e-02 1.71086841e-01 7.91704532e-01] [9.73446115e-01 8.28913159e-01 7.91704532e-01] [4.73446115e-01 6.71086841e-01 2.08295468e-01] [5.26553885e-01 3.28913159e-01 2.08295468e-01] [6.87308685e-01 5.26700025e-01 2.76226174e-01] [3.12691315e-01 4.73299975e-01 2.76226174e-01] [8.12691315e-01 2.67000251e-02 7.23773826e-01] [1.87308685e-01 9.73299975e-01 7.23773826e-01] [3.12691315e-01 4.73299975e-01 7.23773826e-01] [6.87308685e-01 5.26700025e-01 7.23773826e-01] [1.87308685e-01 9.73299975e-01 2.76226174e-01] [8.12691315e-01 2.67000251e-02 2.76226174e-01] [8.42155904e-01 8.72904865e-01 3.12644170e-01] [1.57844096e-01 1.27095135e-01 3.12644170e-01] [6.57844096e-01 3.72904865e-01 6.87355830e-01] [3.42155904e-01 6.27095135e-01 6.87355830e-01] [1.57844096e-01 1.27095135e-01 6.87355830e-01] [8.42155904e-01 8.72904865e-01 6.87355830e-01] [3.42155904e-01 6.27095135e-01 3.12644170e-01] [6.57844096e-01 3.72904865e-01 3.12644170e-01] [6.37758158e-01 6.59697959e-01 1.87652283e-01] [3.62241842e-01 3.40302041e-01 1.87652283e-01] [8.62241842e-01 1.59697959e-01 8.12347717e-01] [1.37758158e-01 8.40302041e-01 8.12347717e-01] [3.62241842e-01 3.40302041e-01 8.12347717e-01] [6.37758158e-01 6.59697959e-01 8.12347717e-01] [1.37758158e-01 8.40302041e-01 1.87652283e-01] [8.62241842e-01 1.59697959e-01 1.87652283e-01]] cellpar = Cell([[9.741418351058503, -1.947741130463303e-36, 0.0], [3.6726585158206375e-36, 10.144442346488168, 0.0], [0.0, 0.0, 8.341899479926044]]) forces = [[-3.56447875e-10 3.66610479e-10 0.00000000e+00] [ 3.56447875e-10 -3.66610479e-10 0.00000000e+00] [ 3.56447875e-10 3.66610479e-10 0.00000000e+00] [-3.56447875e-10 -3.66610479e-10 0.00000000e+00] [ 5.28779472e-10 8.37645561e-10 0.00000000e+00] [-5.28779472e-10 -8.37645561e-10 0.00000000e+00] [-5.28779472e-10 8.37645561e-10 0.00000000e+00] [ 5.28779472e-10 -8.37645561e-10 0.00000000e+00] [-3.92284950e-09 -6.37166781e-09 -2.33857777e-09] [ 3.92284950e-09 6.37166781e-09 -2.33857777e-09] [ 3.92284950e-09 -6.37166781e-09 2.33857777e-09] [-3.92284950e-09 6.37166781e-09 2.33857777e-09] [ 3.92284950e-09 6.37166781e-09 2.33857777e-09] [-3.92284950e-09 -6.37166781e-09 2.33857777e-09] [-3.92284950e-09 6.37166781e-09 -2.33857777e-09] [ 3.92284950e-09 -6.37166781e-09 -2.33857777e-09] [-1.28026036e-09 3.30464359e-10 1.18495608e-09] [ 1.28026036e-09 -3.30464359e-10 1.18495608e-09] [ 1.28026036e-09 3.30464359e-10 -1.18495608e-09] [-1.28026036e-09 -3.30464359e-10 -1.18495608e-09] [ 1.28026036e-09 -3.30464359e-10 -1.18495608e-09] [-1.28026036e-09 3.30464359e-10 -1.18495608e-09] [-1.28026036e-09 -3.30464359e-10 1.18495608e-09] [ 1.28026036e-09 3.30464359e-10 1.18495608e-09] [-1.06379095e-10 -6.29853554e-09 2.29050411e-09] [ 1.06379095e-10 6.29853554e-09 2.29050411e-09] [ 1.06379095e-10 -6.29853554e-09 -2.29050411e-09] [-1.06379095e-10 6.29853554e-09 -2.29050411e-09] [ 1.06379095e-10 6.29853554e-09 -2.29050411e-09] [-1.06379095e-10 -6.29853554e-09 -2.29050411e-09] [-1.06379095e-10 6.29853554e-09 2.29050411e-09] [ 1.06379095e-10 -6.29853554e-09 2.29050411e-09] [ 4.36335208e-09 7.55024523e-09 1.74831400e-09] [-4.36335208e-09 -7.55024523e-09 1.74831400e-09] [-4.36335208e-09 7.55024523e-09 -1.74831400e-09] [ 4.36335208e-09 -7.55024523e-09 -1.74831400e-09] [-4.36335208e-09 -7.55024523e-09 -1.74831400e-09] [ 4.36335208e-09 7.55024523e-09 -1.74831400e-09] [ 4.36335208e-09 -7.55024523e-09 1.74831400e-09] [-4.36335208e-09 7.55024523e-09 1.74831400e-09] [-8.76091944e-10 5.24053249e-09 2.42441370e-09] [ 8.76091944e-10 -5.24053249e-09 2.42441370e-09] [ 8.76091944e-10 5.24053249e-09 -2.42441370e-09] [-8.76091944e-10 -5.24053249e-09 -2.42441370e-09] [ 8.76091944e-10 -5.24053249e-09 -2.42441370e-09] [-8.76091944e-10 5.24053249e-09 -2.42441370e-09] [-8.76091944e-10 -5.24053249e-09 2.42441370e-09] [ 8.76091944e-10 5.24053249e-09 2.42441370e-09]] stress = [3.74667989e-11 9.28948431e-11 8.14747923e-11 0.00000000e+00 0.00000000e+00 3.99135232e-33] energy per atom = -7.627081814996038 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0