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 16:25:22 -317.192634 6.528114 BFGS: 1 16:25:23 -321.313852 2.255616 BFGS: 2 16:25:23 -322.081402 1.134076 BFGS: 3 16:25:23 -322.193186 1.172481 BFGS: 4 16:25:23 -322.294708 1.198311 BFGS: 5 16:25:23 -322.400540 1.182130 BFGS: 6 16:25:23 -322.505945 1.156674 BFGS: 7 16:25:23 -322.612992 1.128305 BFGS: 8 16:25:24 -322.720779 1.099210 BFGS: 9 16:25:24 -322.828415 1.070240 BFGS: 10 16:25:24 -322.935228 1.041776 BFGS: 11 16:25:24 -323.040731 1.013990 BFGS: 12 16:25:24 -323.144566 0.986958 BFGS: 13 16:25:24 -323.246475 0.960699 BFGS: 14 16:25:24 -323.346271 0.935206 BFGS: 15 16:25:24 -323.443816 0.910456 BFGS: 16 16:25:24 -323.539011 0.886417 BFGS: 17 16:25:24 -323.631766 0.862584 BFGS: 18 16:25:24 -323.722052 0.839093 BFGS: 19 16:25:24 -323.809844 0.816258 BFGS: 20 16:25:24 -323.895117 0.794270 BFGS: 21 16:25:24 -323.977829 0.772963 BFGS: 22 16:25:24 -324.058038 0.752588 BFGS: 23 16:25:24 -324.135744 0.732751 BFGS: 24 16:25:24 -324.210989 0.713412 BFGS: 25 16:25:24 -324.283810 0.694536 BFGS: 26 16:25:24 -324.354241 0.676097 BFGS: 27 16:25:24 -324.422323 0.658072 BFGS: 28 16:25:24 -324.488012 0.639031 BFGS: 29 16:25:24 -324.551197 0.619691 BFGS: 30 16:25:25 -324.611896 0.600574 BFGS: 31 16:25:25 -324.670140 0.581740 BFGS: 32 16:25:25 -324.725980 0.563204 BFGS: 33 16:25:25 -324.779481 0.544969 BFGS: 34 16:25:25 -324.830711 0.527037 BFGS: 35 16:25:25 -324.879741 0.509406 BFGS: 36 16:25:25 -324.926643 0.492075 BFGS: 37 16:25:25 -324.971490 0.475043 BFGS: 38 16:25:25 -325.014356 0.458307 BFGS: 39 16:25:25 -325.055314 0.441865 BFGS: 40 16:25:26 -325.094439 0.448267 BFGS: 41 16:25:26 -325.131822 0.463284 BFGS: 42 16:25:26 -325.167800 0.477628 BFGS: 43 16:25:26 -325.202522 0.491149 BFGS: 44 16:25:26 -325.236034 0.503928 BFGS: 45 16:25:26 -325.268385 0.516020 BFGS: 46 16:25:26 -325.299626 0.527464 BFGS: 47 16:25:26 -325.329809 0.538290 BFGS: 48 16:25:26 -325.358983 0.548522 BFGS: 49 16:25:26 -325.387198 0.558177 BFGS: 50 16:25:26 -325.414511 0.567134 BFGS: 51 16:25:27 -325.440929 0.576112 BFGS: 52 16:25:27 -325.466486 0.584475 BFGS: 53 16:25:27 -325.491232 0.592285 BFGS: 54 16:25:28 -325.515214 0.599562 BFGS: 55 16:25:28 -325.538477 0.606314 BFGS: 56 16:25:28 -325.561062 0.612546 BFGS: 57 16:25:28 -325.582982 0.618293 BFGS: 58 16:25:29 -325.604264 0.623384 BFGS: 59 16:25:29 -325.624942 0.627815 BFGS: 60 16:25:29 -325.645041 0.631616 BFGS: 61 16:25:29 -325.664592 0.634809 BFGS: 62 16:25:30 -325.683622 0.637412 BFGS: 63 16:25:30 -325.702159 0.639438 BFGS: 64 16:25:30 -325.720229 0.640897 BFGS: 65 16:25:30 -325.737857 0.641797 BFGS: 66 16:25:30 -325.755066 0.642144 BFGS: 67 16:25:30 -325.771877 0.641942 BFGS: 68 16:25:31 -325.788311 0.641194 BFGS: 69 16:25:31 -325.804386 0.639903 BFGS: 70 16:25:31 -325.820118 0.638071 BFGS: 71 16:25:31 -325.835523 0.635698 BFGS: 72 16:25:31 -325.850616 0.632786 BFGS: 73 16:25:31 -325.865408 0.629333 BFGS: 74 16:25:31 -325.879910 0.625338 BFGS: 75 16:25:31 -325.894134 0.620801 BFGS: 76 16:25:32 -325.908087 0.615717 BFGS: 77 16:25:32 -325.921777 0.610084 BFGS: 78 16:25:32 -325.935212 0.603898 BFGS: 79 16:25:32 -325.948397 0.597152 BFGS: 80 16:25:33 -325.961337 0.589839 BFGS: 81 16:25:33 -325.974036 0.581951 BFGS: 82 16:25:33 -325.986498 0.573478 BFGS: 83 16:25:33 -325.998725 0.564408 BFGS: 84 16:25:33 -326.010719 0.554726 BFGS: 85 16:25:33 -326.022483 0.544416 BFGS: 86 16:25:33 -326.034016 0.533456 BFGS: 87 16:25:33 -326.045321 0.521823 BFGS: 88 16:25:33 -326.056396 0.509488 BFGS: 89 16:25:33 -326.067242 0.496417 BFGS: 90 16:25:34 -326.077859 0.482570 BFGS: 91 16:25:34 -326.088246 0.467898 BFGS: 92 16:25:34 -326.098404 0.452340 BFGS: 93 16:25:34 -326.108330 0.435823 BFGS: 94 16:25:34 -326.118048 0.417454 BFGS: 95 16:25:34 -326.127497 0.397787 BFGS: 96 16:25:34 -326.136631 0.377095 BFGS: 97 16:25:34 -326.145443 0.355246 BFGS: 98 16:25:34 -326.153928 0.332050 BFGS: 99 16:25:34 -326.162083 0.307233 BFGS: 100 16:25:35 -326.169907 0.280400 BFGS: 101 16:25:35 -326.177418 0.250872 BFGS: 102 16:25:35 -326.184626 0.217745 BFGS: 103 16:25:35 -326.191580 0.179158 BFGS: 104 16:25:35 -326.197369 0.139871 BFGS: 105 16:25:35 -326.202349 0.101741 BFGS: 106 16:25:35 -326.207440 0.065340 BFGS: 107 16:25:35 -326.213472 0.038085 BFGS: 108 16:25:35 -326.219700 0.036206 BFGS: 109 16:25:35 -326.224748 0.036049 BFGS: 110 16:25:35 -326.229037 0.036197 BFGS: 111 16:25:36 -326.232780 0.035193 BFGS: 112 16:25:36 -326.236069 0.033567 BFGS: 113 16:25:36 -326.238917 0.031365 BFGS: 114 16:25:36 -326.241309 0.028655 BFGS: 115 16:25:36 -326.243219 0.025448 BFGS: 116 16:25:36 -326.244614 0.021701 BFGS: 117 16:25:36 -326.245463 0.017247 BFGS: 118 16:25:36 -326.245746 0.013367 BFGS: 119 16:25:36 -326.245873 0.011573 BFGS: 120 16:25:37 -326.246271 0.006757 BFGS: 121 16:25:37 -326.246477 0.008385 BFGS: 122 16:25:37 -326.246588 0.005033 BFGS: 123 16:25:37 -326.246616 0.002638 BFGS: 124 16:25:37 -326.246625 0.002030 BFGS: 125 16:25:37 -326.246628 0.001518 BFGS: 126 16:25:37 -326.246629 0.001082 BFGS: 127 16:25:37 -326.246630 0.000531 BFGS: 128 16:25:38 -326.246631 0.000149 BFGS: 129 16:25:38 -326.246631 0.000079 BFGS: 130 16:25:38 -326.246631 0.000066 BFGS: 131 16:25:38 -326.246631 0.000050 BFGS: 132 16:25:38 -326.246631 0.000019 BFGS: 133 16:25:39 -326.246631 0.000004 BFGS: 134 16:25:39 -326.246631 0.000001 BFGS: 135 16:25:39 -326.246631 0.000000 BFGS: 136 16:25:39 -326.246631 0.000000 BFGS: 137 16:25:39 -326.246631 0.000000 BFGS: 138 16:25:39 -326.246631 0.000000 BFGS: 139 16:25:39 -326.246631 0.000000 BFGS: 140 16:25:39 -326.246631 0.000000 BFGS: 141 16:25:40 -326.246631 0.000000 Minimization converged after 141 steps. Maximum force component: 5.404149969970991e-09 eV/Angstrom Maximum stress component: 2.151280878616653e-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 0.00000000e+00 6.14261773e-33] [7.44058271e-01 0.00000000e+00 5.16273567e-32] [0.00000000e+00 2.55941729e-01 2.54078493e-32] [0.00000000e+00 7.44058271e-01 9.95512224e-33] [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([[12.3526645193763, -2.2609785162847413e-36, 5.844589377466002e-37], [1.2179414619744172e-36, 12.352664519376294, -9.132312926586971e-18], [9.403481099916134e-54, -3.912713353474319e-18, 5.184760296251626]]) forces = [[-1.52258346e-30 1.90322932e-31 -3.06754103e-30] [ 6.09033382e-30 -1.52258346e-31 4.09005470e-30] [ 3.04516691e-31 -3.65420029e-30 5.11256838e-30] [ 3.04516691e-31 5.48130044e-30 -4.09005470e-30] [-8.52646735e-30 -6.09033382e-31 -4.09005470e-30] [-1.82710015e-30 -1.21806676e-30 2.04502735e-30] [ 3.04516691e-31 -1.82710015e-30 1.02251368e-30] [ 1.06580842e-30 1.21806676e-30 -8.18010940e-30] [ 1.02407393e-09 6.09033382e-30 4.39508678e-47] [-1.02407393e-09 -1.21806676e-29 2.99564553e-31] [ 6.09033382e-31 1.02407393e-09 -7.56905142e-28] [-1.82710015e-30 -1.02407393e-09 7.57863748e-28] [-1.02407393e-09 -4.87226706e-30 7.66885256e-31] [ 1.02407393e-09 9.74453411e-30 -2.55628419e-31] [-1.00971098e-46 -1.02407393e-09 7.56841234e-28] [ 2.43613353e-30 1.02407393e-09 -7.57608120e-28] [ 2.66075684e-09 2.66491936e-09 -2.32367616e-09] [-2.66075684e-09 -2.66491936e-09 -2.32367616e-09] [-2.66491936e-09 2.66075684e-09 -2.32367616e-09] [ 2.66491936e-09 -2.66075684e-09 -2.32367616e-09] [-2.66075684e-09 2.66491936e-09 2.32367616e-09] [ 2.66075684e-09 -2.66491936e-09 2.32367616e-09] [ 2.66491936e-09 2.66075684e-09 2.32367616e-09] [-2.66491936e-09 -2.66075684e-09 2.32367616e-09] [-2.66075684e-09 -2.66491936e-09 2.32367616e-09] [ 2.66075684e-09 2.66491936e-09 2.32367616e-09] [ 2.66491936e-09 -2.66075684e-09 2.32367616e-09] [-2.66491936e-09 2.66075684e-09 2.32367616e-09] [ 2.66075684e-09 -2.66491936e-09 -2.32367616e-09] [-2.66075684e-09 2.66491936e-09 -2.32367616e-09] [-2.66491936e-09 -2.66075684e-09 -2.32367616e-09] [ 2.66491936e-09 2.66075684e-09 -2.32367616e-09] [ 4.80973255e-09 5.40414997e-09 4.04557214e-09] [-4.80973255e-09 -5.40414997e-09 4.04557214e-09] [-5.40414997e-09 4.80973255e-09 4.04557214e-09] [ 5.40414997e-09 -4.80973255e-09 4.04557214e-09] [-4.80973255e-09 5.40414997e-09 -4.04557214e-09] [ 4.80973255e-09 -5.40414997e-09 -4.04557214e-09] [ 5.40414997e-09 4.80973255e-09 -4.04557214e-09] [-5.40414997e-09 -4.80973255e-09 -4.04557214e-09] [-4.80973255e-09 -5.40414997e-09 -4.04557214e-09] [ 4.80973255e-09 5.40414997e-09 -4.04557214e-09] [ 5.40414997e-09 -4.80973255e-09 -4.04557214e-09] [-5.40414997e-09 4.80973255e-09 -4.04557214e-09] [ 4.80973255e-09 -5.40414997e-09 4.04557214e-09] [-4.80973255e-09 5.40414997e-09 4.04557214e-09] [-5.40414997e-09 -4.80973255e-09 4.04557214e-09] [ 5.40414997e-09 4.80973255e-09 4.04557214e-09]] stress = [-2.98969636e-12 -2.98969636e-12 2.15128088e-10 5.07587526e-27 7.41597251e-65 -6.71520100e-66] energy per atom = -6.796804807033978 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0