element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_fik_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2802', '0.45787309', '0.48190928', '0.11664651', '0.84097387', '0.15112788', '0.056886411', '0.86952041', '0.87299833'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.23190928 0. 0. ] [0.86664651 0.59097387 0.90112788] [0.80688641 0.61952041 0.62299833]] spacegroup = 126 cell = [[11.2802, 0, 0], [0, 11.2802, 0], [0, 0, 5.1649]] ========================================= Step Time Energy fmax BFGS: 0 18:32:42 -317.192634 6.5281 BFGS: 1 18:32:42 -321.313852 2.2556 BFGS: 2 18:32:42 -322.081402 1.1341 BFGS: 3 18:32:42 -322.193186 1.1725 BFGS: 4 18:32:42 -322.294708 1.1983 BFGS: 5 18:32:42 -322.400540 1.1821 BFGS: 6 18:32:42 -322.505945 1.1567 BFGS: 7 18:32:42 -322.612992 1.1283 BFGS: 8 18:32:42 -322.720779 1.0992 BFGS: 9 18:32:42 -322.828415 1.0702 BFGS: 10 18:32:42 -322.935228 1.0418 BFGS: 11 18:32:42 -323.040731 1.0140 BFGS: 12 18:32:42 -323.144566 0.9870 BFGS: 13 18:32:42 -323.246475 0.9607 BFGS: 14 18:32:42 -323.346271 0.9352 BFGS: 15 18:32:42 -323.443816 0.9105 BFGS: 16 18:32:42 -323.539011 0.8864 BFGS: 17 18:32:42 -323.631766 0.8626 BFGS: 18 18:32:42 -323.722052 0.8391 BFGS: 19 18:32:42 -323.809844 0.8163 BFGS: 20 18:32:42 -323.895117 0.7943 BFGS: 21 18:32:42 -323.977829 0.7730 BFGS: 22 18:32:42 -324.058038 0.7526 BFGS: 23 18:32:42 -324.135744 0.7328 BFGS: 24 18:32:42 -324.210989 0.7134 BFGS: 25 18:32:42 -324.283810 0.6945 BFGS: 26 18:32:42 -324.354241 0.6761 BFGS: 27 18:32:42 -324.422323 0.6581 BFGS: 28 18:32:42 -324.488012 0.6390 BFGS: 29 18:32:42 -324.551197 0.6197 BFGS: 30 18:32:42 -324.611896 0.6006 BFGS: 31 18:32:42 -324.670140 0.5817 BFGS: 32 18:32:43 -324.725980 0.5632 BFGS: 33 18:32:43 -324.779481 0.5450 BFGS: 34 18:32:43 -324.830711 0.5270 BFGS: 35 18:32:43 -324.879741 0.5094 BFGS: 36 18:32:43 -324.926643 0.4921 BFGS: 37 18:32:43 -324.971490 0.4750 BFGS: 38 18:32:43 -325.014356 0.4583 BFGS: 39 18:32:43 -325.055314 0.4419 BFGS: 40 18:32:43 -325.094439 0.4483 BFGS: 41 18:32:43 -325.131822 0.4633 BFGS: 42 18:32:43 -325.167800 0.4776 BFGS: 43 18:32:43 -325.202522 0.4911 BFGS: 44 18:32:43 -325.236034 0.5039 BFGS: 45 18:32:43 -325.268385 0.5160 BFGS: 46 18:32:43 -325.299626 0.5275 BFGS: 47 18:32:43 -325.329809 0.5383 BFGS: 48 18:32:43 -325.358983 0.5485 BFGS: 49 18:32:43 -325.387198 0.5582 BFGS: 50 18:32:43 -325.414511 0.5671 BFGS: 51 18:32:43 -325.440929 0.5761 BFGS: 52 18:32:43 -325.466486 0.5845 BFGS: 53 18:32:43 -325.491232 0.5923 BFGS: 54 18:32:43 -325.515214 0.5996 BFGS: 55 18:32:43 -325.538477 0.6063 BFGS: 56 18:32:43 -325.561062 0.6125 BFGS: 57 18:32:43 -325.582982 0.6183 BFGS: 58 18:32:43 -325.604264 0.6234 BFGS: 59 18:32:43 -325.624942 0.6278 BFGS: 60 18:32:43 -325.645041 0.6316 BFGS: 61 18:32:43 -325.664592 0.6348 BFGS: 62 18:32:43 -325.683622 0.6374 BFGS: 63 18:32:43 -325.702159 0.6394 BFGS: 64 18:32:43 -325.720229 0.6409 BFGS: 65 18:32:43 -325.737857 0.6418 BFGS: 66 18:32:43 -325.755066 0.6421 BFGS: 67 18:32:43 -325.771877 0.6419 BFGS: 68 18:32:43 -325.788311 0.6412 BFGS: 69 18:32:43 -325.804386 0.6399 BFGS: 70 18:32:43 -325.820118 0.6381 BFGS: 71 18:32:43 -325.835523 0.6357 BFGS: 72 18:32:43 -325.850616 0.6328 BFGS: 73 18:32:43 -325.865408 0.6293 BFGS: 74 18:32:43 -325.879910 0.6253 BFGS: 75 18:32:43 -325.894134 0.6208 BFGS: 76 18:32:43 -325.908087 0.6157 BFGS: 77 18:32:43 -325.921777 0.6101 BFGS: 78 18:32:43 -325.935212 0.6039 BFGS: 79 18:32:43 -325.948397 0.5972 BFGS: 80 18:32:43 -325.961337 0.5898 BFGS: 81 18:32:43 -325.974036 0.5820 BFGS: 82 18:32:43 -325.986498 0.5735 BFGS: 83 18:32:43 -325.998725 0.5644 BFGS: 84 18:32:43 -326.010719 0.5547 BFGS: 85 18:32:43 -326.022483 0.5444 BFGS: 86 18:32:43 -326.034016 0.5335 BFGS: 87 18:32:43 -326.045321 0.5218 BFGS: 88 18:32:43 -326.056396 0.5095 BFGS: 89 18:32:43 -326.067242 0.4964 BFGS: 90 18:32:43 -326.077859 0.4826 BFGS: 91 18:32:43 -326.088246 0.4679 BFGS: 92 18:32:43 -326.098404 0.4523 BFGS: 93 18:32:43 -326.108330 0.4358 BFGS: 94 18:32:43 -326.118048 0.4175 BFGS: 95 18:32:43 -326.127497 0.3978 BFGS: 96 18:32:43 -326.136631 0.3771 BFGS: 97 18:32:43 -326.145443 0.3552 BFGS: 98 18:32:43 -326.153928 0.3320 BFGS: 99 18:32:43 -326.162083 0.3072 BFGS: 100 18:32:44 -326.169907 0.2804 BFGS: 101 18:32:44 -326.177418 0.2509 BFGS: 102 18:32:44 -326.184626 0.2177 BFGS: 103 18:32:44 -326.191580 0.1792 BFGS: 104 18:32:44 -326.197369 0.1399 BFGS: 105 18:32:44 -326.202349 0.1017 BFGS: 106 18:32:44 -326.207440 0.0653 BFGS: 107 18:32:44 -326.213472 0.0381 BFGS: 108 18:32:44 -326.219700 0.0362 BFGS: 109 18:32:44 -326.224748 0.0360 BFGS: 110 18:32:44 -326.229037 0.0362 BFGS: 111 18:32:44 -326.232780 0.0352 BFGS: 112 18:32:44 -326.236069 0.0336 BFGS: 113 18:32:44 -326.238917 0.0314 BFGS: 114 18:32:44 -326.241309 0.0287 BFGS: 115 18:32:44 -326.243219 0.0254 BFGS: 116 18:32:44 -326.244614 0.0217 BFGS: 117 18:32:44 -326.245463 0.0172 BFGS: 118 18:32:44 -326.245746 0.0134 BFGS: 119 18:32:44 -326.245873 0.0116 BFGS: 120 18:32:44 -326.246271 0.0068 BFGS: 121 18:32:44 -326.246477 0.0084 BFGS: 122 18:32:44 -326.246588 0.0050 BFGS: 123 18:32:44 -326.246616 0.0026 BFGS: 124 18:32:44 -326.246625 0.0020 BFGS: 125 18:32:44 -326.246628 0.0015 BFGS: 126 18:32:44 -326.246629 0.0011 BFGS: 127 18:32:44 -326.246630 0.0005 BFGS: 128 18:32:44 -326.246631 0.0001 BFGS: 129 18:32:44 -326.246631 0.0001 BFGS: 130 18:32:44 -326.246631 0.0001 BFGS: 131 18:32:44 -326.246631 0.0001 BFGS: 132 18:32:44 -326.246631 0.0000 BFGS: 133 18:32:44 -326.246631 0.0000 BFGS: 134 18:32:44 -326.246631 0.0000 BFGS: 135 18:32:44 -326.246631 0.0000 BFGS: 136 18:32:44 -326.246631 0.0000 BFGS: 137 18:32:44 -326.246631 0.0000 BFGS: 138 18:32:44 -326.246631 0.0000 BFGS: 139 18:32:44 -326.246631 0.0000 BFGS: 140 18:32:44 -326.246631 0.0000 BFGS: 141 18:32:44 -326.246631 0.0000 Minimization converged after 141 steps. Maximum force component: 5.4041180900903105e-09 eV/Angstrom Maximum stress component: 2.151277004018854e-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 = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.55941729e-01 1.38698227e-32 0.00000000e+00] [7.44058271e-01 7.70359035e-33 0.00000000e+00] [1.20317283e-34 2.55941729e-01 0.00000000e+00] [1.20344009e-34 7.44058271e-01 0.00000000e+00] [2.44058271e-01 5.00000000e-01 5.00000000e-01] [7.55941729e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.44058271e-01 5.00000000e-01] [5.00000000e-01 7.55941729e-01 5.00000000e-01] [8.63113396e-01 5.99687240e-01 8.85993388e-01] [1.36886604e-01 4.00312760e-01 8.85993388e-01] [4.00312760e-01 8.63113396e-01 8.85993388e-01] [5.99687240e-01 1.36886604e-01 8.85993388e-01] [1.36886604e-01 5.99687240e-01 1.14006612e-01] [8.63113396e-01 4.00312760e-01 1.14006612e-01] [5.99687240e-01 8.63113396e-01 1.14006612e-01] [4.00312760e-01 1.36886604e-01 1.14006612e-01] [6.36886604e-01 9.00312760e-01 6.14006612e-01] [3.63113396e-01 9.96872395e-02 6.14006612e-01] [9.96872395e-02 6.36886604e-01 6.14006612e-01] [9.00312760e-01 3.63113396e-01 6.14006612e-01] [3.63113396e-01 9.00312760e-01 3.85993388e-01] [6.36886604e-01 9.96872395e-02 3.85993388e-01] [9.00312760e-01 6.36886604e-01 3.85993388e-01] [9.96872395e-02 3.63113396e-01 3.85993388e-01] [8.14533640e-01 6.10427922e-01 6.05098698e-01] [1.85466360e-01 3.89572078e-01 6.05098698e-01] [3.89572078e-01 8.14533640e-01 6.05098698e-01] [6.10427922e-01 1.85466360e-01 6.05098698e-01] [1.85466360e-01 6.10427922e-01 3.94901302e-01] [8.14533640e-01 3.89572078e-01 3.94901302e-01] [6.10427922e-01 8.14533640e-01 3.94901302e-01] [3.89572078e-01 1.85466360e-01 3.94901302e-01] [6.85466360e-01 8.89572078e-01 8.94901302e-01] [3.14533640e-01 1.10427922e-01 8.94901302e-01] [1.10427922e-01 6.85466360e-01 8.94901302e-01] [8.89572078e-01 3.14533640e-01 8.94901302e-01] [3.14533640e-01 8.89572078e-01 1.05098698e-01] [6.85466360e-01 1.10427922e-01 1.05098698e-01] [8.89572078e-01 6.85466360e-01 1.05098698e-01] [1.10427922e-01 3.14533640e-01 1.05098698e-01]] cellpar = Cell([[12.352664519376297, -1.9196904258569347e-35, 4.208609163669136e-37], [-2.6847422594912907e-36, 12.3526645193763, -2.058608086592969e-18], [-2.136795826188336e-36, -9.829080460728114e-19, 5.184760296251625]]) forces = [[-2.74065022e-30 -1.37032511e-30 -1.02251368e-30] [-1.21806676e-30 1.06580842e-30 -1.27814209e-31] [ 3.04516691e-31 6.09033382e-31 -7.66885256e-31] [-9.32582366e-31 9.13550073e-31 7.66885256e-31] [-7.61291728e-30 3.04516691e-31 -6.71024599e-31] [ 1.21806676e-30 9.13550073e-31 1.02251368e-30] [ 3.04516691e-31 3.04516691e-30 2.55628419e-31] [-1.06580842e-30 1.21806676e-30 -5.11256838e-31] [ 1.02406525e-09 -1.59183851e-45 1.94916669e-30] [-1.02406525e-09 1.59168707e-45 -1.15032788e-30] [-2.22571515e-46 1.02406525e-09 -1.69640990e-28] [-2.43613353e-30 -1.02406525e-09 1.69896619e-28] [-1.02406525e-09 1.21806676e-30 -1.91721314e-30] [ 1.02406525e-09 -1.59166284e-45 1.02251368e-30] [ 2.22571515e-46 -1.02406525e-09 1.69640990e-28] [ 1.52258346e-30 1.02406525e-09 -1.69896619e-28] [ 2.66072794e-09 2.66492324e-09 -2.32371473e-09] [-2.66072794e-09 -2.66492324e-09 -2.32371473e-09] [-2.66492324e-09 2.66072794e-09 -2.32371473e-09] [ 2.66492324e-09 -2.66072794e-09 -2.32371473e-09] [-2.66072794e-09 2.66492324e-09 2.32371473e-09] [ 2.66072794e-09 -2.66492324e-09 2.32371473e-09] [ 2.66492324e-09 2.66072794e-09 2.32371473e-09] [-2.66492324e-09 -2.66072794e-09 2.32371473e-09] [-2.66072794e-09 -2.66492324e-09 2.32371473e-09] [ 2.66072794e-09 2.66492324e-09 2.32371473e-09] [ 2.66492324e-09 -2.66072794e-09 2.32371473e-09] [-2.66492324e-09 2.66072794e-09 2.32371473e-09] [ 2.66072794e-09 -2.66492324e-09 -2.32371473e-09] [-2.66072794e-09 2.66492324e-09 -2.32371473e-09] [-2.66492324e-09 -2.66072794e-09 -2.32371473e-09] [ 2.66492324e-09 2.66072794e-09 -2.32371473e-09] [ 4.80972444e-09 5.40411809e-09 4.04560662e-09] [-4.80972444e-09 -5.40411809e-09 4.04560662e-09] [-5.40411809e-09 4.80972444e-09 4.04560662e-09] [ 5.40411809e-09 -4.80972444e-09 4.04560662e-09] [-4.80972444e-09 5.40411809e-09 -4.04560662e-09] [ 4.80972444e-09 -5.40411809e-09 -4.04560662e-09] [ 5.40411809e-09 4.80972444e-09 -4.04560662e-09] [-5.40411809e-09 -4.80972444e-09 -4.04560662e-09] [-4.80972444e-09 -5.40411809e-09 -4.04560662e-09] [ 4.80972444e-09 5.40411809e-09 -4.04560662e-09] [ 5.40411809e-09 -4.80972444e-09 -4.04560662e-09] [-5.40411809e-09 4.80972444e-09 -4.04560662e-09] [ 4.80972444e-09 -5.40411809e-09 4.04560662e-09] [-4.80972444e-09 5.40411809e-09 4.04560662e-09] [-5.40411809e-09 -4.80972444e-09 4.04560662e-09] [ 5.40411809e-09 4.80972444e-09 4.04560662e-09]] stress = [-2.98968985e-12 -2.98968985e-12 2.15127700e-10 -1.58191027e-27 7.69823424e-34 -5.77051337e-51] energy per atom = -6.79680480703399 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0