element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP72_180_4k_gik Parameter names: ['a', 'c/a', 'x1', 'x2', '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: ['17.3663', '0.74930757', '0.62019243', '0.56290899', '0.59519098', '0.065450774', '0.065991815', '0.53834361', '0.18145292', '0.081814942', '0.63779502', '0.93361528', '0.073738267', '0.43168731', '0.1780454', '0.24295717', '0.43977424', '0.1636624', '0.11714026'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.06545077 0.47025979 0.73265848] [0.18145292 0.64310931 0.74848161] [0.93361528 0.29582026 0.74040493] [0.1780454 0.74635809 0.90962384] [0.37980757 0. 0. ] [0.56290899 0.12581798 0. ] [0.1636624 0.72388816 0.78380693]] spacegroup = 180 cell = [[17.3663, 0, 0], [-8.68315, 15.039656969742, 0], [0, 0, 13.0127]] ========================================= Step Time Energy fmax BFGS: 0 09:17:33 -506.400097 4.227562 BFGS: 1 09:17:33 -512.290277 1.853702 BFGS: 2 09:17:33 -513.463637 0.727699 BFGS: 3 09:17:33 -513.540949 0.190051 BFGS: 4 09:17:33 -513.556425 0.174084 BFGS: 5 09:17:33 -513.568345 0.179512 BFGS: 6 09:17:33 -513.595299 0.182539 BFGS: 7 09:17:33 -513.621087 0.181768 BFGS: 8 09:17:33 -513.642323 0.176450 BFGS: 9 09:17:33 -513.657496 0.170171 BFGS: 10 09:17:33 -513.669062 0.164199 BFGS: 11 09:17:33 -513.675926 0.159875 BFGS: 12 09:17:33 -513.680398 0.157694 BFGS: 13 09:17:33 -513.685068 0.155083 BFGS: 14 09:17:34 -513.692163 0.150464 BFGS: 15 09:17:34 -513.702714 0.140639 BFGS: 16 09:17:34 -513.713873 0.129168 BFGS: 17 09:17:34 -513.725249 0.136279 BFGS: 18 09:17:34 -513.736762 0.150580 BFGS: 19 09:17:34 -513.748205 0.156569 BFGS: 20 09:17:34 -513.759319 0.152693 BFGS: 21 09:17:34 -513.769716 0.137856 BFGS: 22 09:17:34 -513.778835 0.111642 BFGS: 23 09:17:34 -513.785857 0.071984 BFGS: 24 09:17:34 -513.789214 0.029269 BFGS: 25 09:17:34 -513.789808 0.019718 BFGS: 26 09:17:34 -513.790354 0.017347 BFGS: 27 09:17:34 -513.790537 0.015772 BFGS: 28 09:17:34 -513.790820 0.013966 BFGS: 29 09:17:34 -513.790971 0.011383 BFGS: 30 09:17:35 -513.791046 0.010745 BFGS: 31 09:17:35 -513.791085 0.010377 BFGS: 32 09:17:35 -513.791128 0.010299 BFGS: 33 09:17:35 -513.791164 0.010645 BFGS: 34 09:17:35 -513.791184 0.011114 BFGS: 35 09:17:35 -513.791193 0.011340 BFGS: 36 09:17:35 -513.791200 0.011379 BFGS: 37 09:17:35 -513.791210 0.011255 BFGS: 38 09:17:35 -513.791227 0.010952 BFGS: 39 09:17:35 -513.791261 0.010413 BFGS: 40 09:17:35 -513.791335 0.013548 BFGS: 41 09:17:35 -513.791514 0.018983 BFGS: 42 09:17:35 -513.791852 0.024287 BFGS: 43 09:17:35 -513.792238 0.027271 BFGS: 44 09:17:35 -513.792668 0.029534 BFGS: 45 09:17:35 -513.793129 0.030605 BFGS: 46 09:17:35 -513.793607 0.030867 BFGS: 47 09:17:35 -513.794091 0.030591 BFGS: 48 09:17:35 -513.794571 0.029981 BFGS: 49 09:17:35 -513.795041 0.029193 BFGS: 50 09:17:35 -513.795499 0.028343 BFGS: 51 09:17:35 -513.795942 0.027516 BFGS: 52 09:17:35 -513.796372 0.026767 BFGS: 53 09:17:35 -513.796788 0.026131 BFGS: 54 09:17:35 -513.797193 0.025625 BFGS: 55 09:17:35 -513.797588 0.025254 BFGS: 56 09:17:35 -513.797976 0.025012 BFGS: 57 09:17:35 -513.798358 0.024890 BFGS: 58 09:17:35 -513.798736 0.024874 BFGS: 59 09:17:36 -513.799111 0.024947 BFGS: 60 09:17:36 -513.799484 0.025095 BFGS: 61 09:17:36 -513.799856 0.025301 BFGS: 62 09:17:36 -513.800228 0.025552 BFGS: 63 09:17:36 -513.800601 0.025836 BFGS: 64 09:17:36 -513.800975 0.027104 BFGS: 65 09:17:36 -513.801350 0.028522 BFGS: 66 09:17:36 -513.801728 0.029835 BFGS: 67 09:17:36 -513.802107 0.031047 BFGS: 68 09:17:36 -513.802488 0.032162 BFGS: 69 09:17:36 -513.802872 0.033185 BFGS: 70 09:17:36 -513.803257 0.034119 BFGS: 71 09:17:36 -513.803644 0.034969 BFGS: 72 09:17:36 -513.804034 0.035737 BFGS: 73 09:17:36 -513.804425 0.036426 BFGS: 74 09:17:36 -513.804817 0.037038 BFGS: 75 09:17:36 -513.805211 0.037577 BFGS: 76 09:17:36 -513.805606 0.038043 BFGS: 77 09:17:37 -513.806002 0.038440 BFGS: 78 09:17:37 -513.806398 0.038770 BFGS: 79 09:17:37 -513.806795 0.039033 BFGS: 80 09:17:37 -513.807192 0.039231 BFGS: 81 09:17:37 -513.807589 0.039366 BFGS: 82 09:17:37 -513.807985 0.039438 BFGS: 83 09:17:37 -513.808379 0.039450 BFGS: 84 09:17:37 -513.808773 0.039402 BFGS: 85 09:17:37 -513.809165 0.039296 BFGS: 86 09:17:37 -513.809554 0.039131 BFGS: 87 09:17:38 -513.809942 0.038909 BFGS: 88 09:17:38 -513.810326 0.038631 BFGS: 89 09:17:38 -513.810707 0.038298 BFGS: 90 09:17:38 -513.811084 0.037909 BFGS: 91 09:17:38 -513.811456 0.037466 BFGS: 92 09:17:38 -513.811824 0.036969 BFGS: 93 09:17:38 -513.812187 0.036418 BFGS: 94 09:17:38 -513.812544 0.035814 BFGS: 95 09:17:38 -513.812895 0.035156 BFGS: 96 09:17:38 -513.813239 0.034446 BFGS: 97 09:17:38 -513.813576 0.033684 BFGS: 98 09:17:38 -513.813905 0.032868 BFGS: 99 09:17:38 -513.814225 0.032000 BFGS: 100 09:17:39 -513.814537 0.031079 BFGS: 101 09:17:39 -513.814840 0.030104 BFGS: 102 09:17:39 -513.815132 0.029076 BFGS: 103 09:17:39 -513.815414 0.027993 BFGS: 104 09:17:39 -513.815684 0.026854 BFGS: 105 09:17:39 -513.815943 0.025659 BFGS: 106 09:17:39 -513.816189 0.024407 BFGS: 107 09:17:39 -513.816422 0.023094 BFGS: 108 09:17:39 -513.816641 0.021720 BFGS: 109 09:17:39 -513.816845 0.020281 BFGS: 110 09:17:39 -513.817034 0.018773 BFGS: 111 09:17:39 -513.817207 0.017192 BFGS: 112 09:17:39 -513.817363 0.015530 BFGS: 113 09:17:39 -513.817501 0.013779 BFGS: 114 09:17:39 -513.817619 0.011926 BFGS: 115 09:17:39 -513.817717 0.009949 BFGS: 116 09:17:39 -513.817793 0.007813 BFGS: 117 09:17:40 -513.817845 0.005443 BFGS: 118 09:17:40 -513.817869 0.002605 BFGS: 119 09:17:40 -513.817872 0.002053 BFGS: 120 09:17:40 -513.817880 0.000513 BFGS: 121 09:17:40 -513.817884 0.000472 BFGS: 122 09:17:40 -513.817885 0.000358 BFGS: 123 09:17:40 -513.817885 0.000173 BFGS: 124 09:17:40 -513.817885 0.000092 BFGS: 125 09:17:40 -513.817885 0.000060 BFGS: 126 09:17:40 -513.817885 0.000043 BFGS: 127 09:17:40 -513.817885 0.000026 BFGS: 128 09:17:40 -513.817885 0.000011 BFGS: 129 09:17:40 -513.817885 0.000004 BFGS: 130 09:17:40 -513.817885 0.000002 BFGS: 131 09:17:40 -513.817885 0.000001 BFGS: 132 09:17:40 -513.817885 0.000000 BFGS: 133 09:17:41 -513.817885 0.000000 BFGS: 134 09:17:41 -513.817885 0.000000 BFGS: 135 09:17:41 -513.817885 0.000000 Minimization converged after 135 steps. Maximum force component: 5.076687632650349e-09 eV/Angstrom Maximum stress component: 1.0505094906679818e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.70194522e-02 4.69942117e-01 7.22110054e-01] [5.30057883e-01 5.97077335e-01 3.88776721e-01] [4.02922665e-01 9.32980548e-01 5.54433873e-02] [9.32980548e-01 5.30057883e-01 7.22110054e-01] [4.69942117e-01 4.02922665e-01 3.88776721e-01] [5.97077335e-01 6.70194522e-02 5.54433873e-02] [4.69942117e-01 6.70194522e-02 9.44556613e-01] [5.97077335e-01 5.30057883e-01 2.77889946e-01] [9.32980548e-01 4.02922665e-01 6.11223279e-01] [5.30057883e-01 9.32980548e-01 9.44556613e-01] [4.02922665e-01 4.69942117e-01 2.77889946e-01] [6.70194522e-02 5.97077335e-01 6.11223279e-01] [1.80092711e-01 6.43429133e-01 7.43894788e-01] [3.56570867e-01 5.36663578e-01 4.10561455e-01] [4.63336422e-01 8.19907289e-01 7.72281216e-02] [8.19907289e-01 3.56570867e-01 7.43894788e-01] [6.43429133e-01 4.63336422e-01 4.10561455e-01] [5.36663578e-01 1.80092711e-01 7.72281216e-02] [6.43429133e-01 1.80092711e-01 9.22771878e-01] [5.36663578e-01 3.56570867e-01 2.56105212e-01] [8.19907289e-01 4.63336422e-01 5.89438545e-01] [3.56570867e-01 8.19907289e-01 9.22771878e-01] [4.63336422e-01 6.43429133e-01 2.56105212e-01] [1.80092711e-01 5.36663578e-01 5.89438545e-01] [9.32501266e-01 2.98311092e-01 7.37970445e-01] [7.01688908e-01 6.34190174e-01 4.04637112e-01] [3.65809826e-01 6.74987341e-02 7.13037783e-02] [6.74987341e-02 7.01688908e-01 7.37970445e-01] [2.98311092e-01 3.65809826e-01 4.04637112e-01] [6.34190174e-01 9.32501266e-01 7.13037783e-02] [2.98311092e-01 9.32501266e-01 9.28696222e-01] [6.34190174e-01 7.01688908e-01 2.62029555e-01] [6.74987341e-02 3.65809826e-01 5.95362888e-01] [7.01688908e-01 6.74987341e-02 9.28696222e-01] [3.65809826e-01 2.98311092e-01 2.62029555e-01] [9.32501266e-01 6.34190174e-01 5.95362888e-01] [1.78248921e-01 7.44764732e-01 8.99516920e-01] [2.55235268e-01 4.33484188e-01 5.66183587e-01] [5.66515812e-01 8.21751079e-01 2.32850254e-01] [8.21751079e-01 2.55235268e-01 8.99516920e-01] [7.44764732e-01 5.66515812e-01 5.66183587e-01] [4.33484188e-01 1.78248921e-01 2.32850254e-01] [7.44764732e-01 1.78248921e-01 7.67149746e-01] [4.33484188e-01 2.55235268e-01 1.00483080e-01] [8.21751079e-01 5.66515812e-01 4.33816413e-01] [2.55235268e-01 8.21751079e-01 7.67149746e-01] [5.66515812e-01 7.44764732e-01 1.00483080e-01] [1.78248921e-01 4.33484188e-01 4.33816413e-01] [3.77055114e-01 5.90557631e-17 1.00000000e+00] [0.00000000e+00 3.77055114e-01 6.66666667e-01] [6.22944886e-01 6.22944886e-01 3.33333333e-01] [6.22944886e-01 5.90557631e-17 1.00000000e+00] [3.61152000e-16 6.22944886e-01 6.66666667e-01] [3.77055114e-01 3.77055114e-01 3.33333333e-01] [5.64475683e-01 1.28951367e-01 1.00000000e+00] [8.71048633e-01 4.35524317e-01 6.66666667e-01] [5.64475683e-01 4.35524317e-01 3.33333333e-01] [4.35524317e-01 8.71048633e-01 1.00000000e+00] [1.28951367e-01 5.64475683e-01 6.66666667e-01] [4.35524317e-01 5.64475683e-01 3.33333333e-01] [1.60878336e-01 7.19932149e-01 7.80864472e-01] [2.80067851e-01 4.40946187e-01 4.47531138e-01] [5.59053813e-01 8.39121664e-01 1.14197805e-01] [8.39121664e-01 2.80067851e-01 7.80864472e-01] [7.19932149e-01 5.59053813e-01 4.47531138e-01] [4.40946187e-01 1.60878336e-01 1.14197805e-01] [7.19932149e-01 1.60878336e-01 8.85802195e-01] [4.40946187e-01 2.80067851e-01 2.19135528e-01] [8.39121664e-01 5.59053813e-01 5.52468862e-01] [2.80067851e-01 8.39121664e-01 8.85802195e-01] [5.59053813e-01 7.19932149e-01 2.19135528e-01] [1.60878336e-01 4.40946187e-01 5.52468862e-01]] cellpar = Cell([[17.21504780854895, 2.3333376409259943e-17, 3.264364619315624e-38], [-8.607523904274474, 14.908668729566985, 1.0259778123560055e-36], [-2.101866072383993e-36, -1.1903457918734936e-36, 13.792492764214085]]) forces = [[ 5.07668763e-09 -1.26109895e-09 2.15070977e-09] [-1.44620009e-09 5.02708993e-09 2.15070977e-09] [-3.63048754e-09 -3.76599098e-09 2.15070977e-09] [-5.07668763e-09 1.26109895e-09 2.15070977e-09] [ 1.44620009e-09 -5.02708993e-09 2.15070977e-09] [ 3.63048754e-09 3.76599098e-09 2.15070977e-09] [-3.63048754e-09 3.76599098e-09 -2.15070977e-09] [ 5.07668763e-09 1.26109895e-09 -2.15070977e-09] [-1.44620009e-09 -5.02708993e-09 -2.15070977e-09] [ 3.63048754e-09 -3.76599098e-09 -2.15070977e-09] [-5.07668763e-09 -1.26109895e-09 -2.15070977e-09] [ 1.44620009e-09 5.02708993e-09 -2.15070977e-09] [-1.39993094e-09 -3.10265319e-10 -2.21982460e-09] [ 9.68663119e-10 -1.05724310e-09 -2.21982460e-09] [ 4.31267823e-10 1.36750842e-09 -2.21982460e-09] [ 1.39993094e-09 3.10265319e-10 -2.21982460e-09] [-9.68663119e-10 1.05724310e-09 -2.21982460e-09] [-4.31267823e-10 -1.36750842e-09 -2.21982460e-09] [ 4.31267823e-10 -1.36750842e-09 2.21982460e-09] [-1.39993094e-09 3.10265319e-10 2.21982460e-09] [ 9.68663119e-10 1.05724310e-09 2.21982460e-09] [-4.31267823e-10 1.36750842e-09 2.21982460e-09] [ 1.39993094e-09 -3.10265319e-10 2.21982460e-09] [-9.68663119e-10 -1.05724310e-09 2.21982460e-09] [-1.47085060e-09 7.42632126e-10 -1.24197695e-09] [ 9.22870154e-11 -1.64511005e-09 -1.24197695e-09] [ 1.37856359e-09 9.02477926e-10 -1.24197695e-09] [ 1.47085060e-09 -7.42632126e-10 -1.24197695e-09] [-9.22870154e-11 1.64511005e-09 -1.24197695e-09] [-1.37856359e-09 -9.02477926e-10 -1.24197695e-09] [ 1.37856359e-09 -9.02477926e-10 1.24197695e-09] [-1.47085060e-09 -7.42632126e-10 1.24197695e-09] [ 9.22870154e-11 1.64511005e-09 1.24197695e-09] [-1.37856359e-09 9.02477926e-10 1.24197695e-09] [ 1.47085060e-09 7.42632126e-10 1.24197695e-09] [-9.22870154e-11 -1.64511005e-09 1.24197695e-09] [ 4.19189152e-10 -3.69558212e-11 4.28225716e-10] [-1.77589896e-10 3.81506365e-10 4.28225716e-10] [-2.41599256e-10 -3.44550544e-10 4.28225716e-10] [-4.19189152e-10 3.69558212e-11 4.28225716e-10] [ 1.77589896e-10 -3.81506365e-10 4.28225716e-10] [ 2.41599256e-10 3.44550544e-10 4.28225716e-10] [-2.41599256e-10 3.44550544e-10 -4.28225716e-10] [ 4.19189152e-10 3.69558212e-11 -4.28225716e-10] [-1.77589896e-10 -3.81506365e-10 -4.28225716e-10] [ 2.41599256e-10 -3.44550544e-10 -4.28225716e-10] [-4.19189152e-10 -3.69558212e-11 -4.28225716e-10] [ 1.77589896e-10 3.81506365e-10 -4.28225716e-10] [ 1.25527217e-09 1.70140324e-27 1.81339305e-30] [-6.27636085e-10 1.08709759e-09 7.25357222e-30] [-6.27636085e-10 -1.08709759e-09 7.25357222e-30] [-1.25527217e-09 -1.70140324e-27 -9.06696527e-30] [ 6.27636085e-10 -1.08709759e-09 -7.25357222e-30] [ 6.27636085e-10 1.08709759e-09 -7.25357222e-30] [-3.31996496e-26 -1.24515609e-09 -8.70517521e-47] [ 1.07833680e-09 6.22578043e-10 4.55706479e-47] [-1.07833680e-09 6.22578043e-10 2.17607167e-29] [ 3.31996496e-26 1.24515609e-09 -1.99473236e-29] [-1.07833680e-09 -6.22578043e-10 1.45071444e-29] [ 1.07833680e-09 -6.22578043e-10 -1.45071444e-29] [-3.40803400e-10 5.52550071e-10 1.48384310e-09] [-3.08120698e-10 -5.71419438e-10 1.48384310e-09] [ 6.48924098e-10 1.88693665e-11 1.48384310e-09] [ 3.40803400e-10 -5.52550071e-10 1.48384310e-09] [ 3.08120698e-10 5.71419438e-10 1.48384310e-09] [-6.48924098e-10 -1.88693665e-11 1.48384310e-09] [ 6.48924098e-10 -1.88693665e-11 -1.48384310e-09] [-3.40803400e-10 -5.52550071e-10 -1.48384310e-09] [-3.08120698e-10 5.71419438e-10 -1.48384310e-09] [-6.48924098e-10 1.88693665e-11 -1.48384310e-09] [ 3.40803400e-10 5.52550071e-10 -1.48384310e-09] [ 3.08120698e-10 -5.71419438e-10 -1.48384310e-09]] stress = [1.05050949e-11 1.05050949e-11 6.15441075e-12 5.11514019e-33 8.85968269e-33 5.73811383e-27] energy per atom = -7.1363595086953175 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0