element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP96_127_fg2jk2l_jkl Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.7984', '0.63026003', '0.16806198', '0.90795021', '0.32807867', '0.041251275', '0.05065978', '0.10763239', '0.13391908', '0.048411919', '0.81710761', '0.35129893', '0.92795455', '0.15654161', '0.34076129', '0.038025294', '0.22993528', '0.18973006', '0.068698922', '0.36363369', '0.2924101', '0.081429204', '0.35773201'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.5 0.16806198] [0.90795021 0.40795021 0. ] [0.32807867 0.04125127 0.5 ] [0.05065978 0.10763239 0.5 ] [0.81710761 0.31710761 0.35129893] [0.34076129 0.03802529 0.22993528] [0.18973006 0.06869892 0.36363369] [0.13391908 0.04841192 0.5 ] [0.92795455 0.42795455 0.15654161] [0.2924101 0.0814292 0.35773201]] spacegroup = 127 cell = [[15.7984, 0, 0], [0, 15.7984, 0], [0, 0, 9.9571]] ========================================= Step Time Energy fmax BFGS: 0 15:22:32 -137.825334 1.737330 BFGS: 1 15:22:32 -139.928915 1.417624 BFGS: 2 15:22:32 -142.091037 0.783023 BFGS: 3 15:22:32 -142.467787 0.401080 BFGS: 4 15:22:32 -142.586040 0.347855 BFGS: 5 15:22:32 -142.756637 0.111873 BFGS: 6 15:22:32 -142.768080 0.064945 BFGS: 7 15:22:32 -142.772271 0.047133 BFGS: 8 15:22:32 -142.776227 0.045706 BFGS: 9 15:22:32 -142.781071 0.058481 BFGS: 10 15:22:32 -142.783962 0.047676 BFGS: 11 15:22:32 -142.786044 0.041810 BFGS: 12 15:22:32 -142.788015 0.036491 BFGS: 13 15:22:32 -142.790138 0.046377 BFGS: 14 15:22:32 -142.791832 0.048544 BFGS: 15 15:22:32 -142.792997 0.039441 BFGS: 16 15:22:33 -142.793935 0.034288 BFGS: 17 15:22:33 -142.794938 0.031288 BFGS: 18 15:22:33 -142.796094 0.032888 BFGS: 19 15:22:33 -142.797544 0.045648 BFGS: 20 15:22:33 -142.799410 0.051505 BFGS: 21 15:22:33 -142.801586 0.041750 BFGS: 22 15:22:33 -142.803639 0.038783 BFGS: 23 15:22:33 -142.805299 0.055570 BFGS: 24 15:22:33 -142.806653 0.054568 BFGS: 25 15:22:33 -142.807897 0.036377 BFGS: 26 15:22:33 -142.808959 0.031623 BFGS: 27 15:22:33 -142.809739 0.031671 BFGS: 28 15:22:33 -142.810404 0.031572 BFGS: 29 15:22:34 -142.811127 0.031576 BFGS: 30 15:22:34 -142.811840 0.031942 BFGS: 31 15:22:34 -142.812411 0.032717 BFGS: 32 15:22:34 -142.812884 0.033742 BFGS: 33 15:22:34 -142.813403 0.035053 BFGS: 34 15:22:34 -142.814015 0.036617 BFGS: 35 15:22:34 -142.814600 0.037974 BFGS: 36 15:22:34 -142.815063 0.038722 BFGS: 37 15:22:34 -142.815471 0.039030 BFGS: 38 15:22:35 -142.815952 0.039172 BFGS: 39 15:22:35 -142.816600 0.039295 BFGS: 40 15:22:35 -142.817472 0.039432 BFGS: 41 15:22:35 -142.818628 0.039490 BFGS: 42 15:22:35 -142.820009 0.039611 BFGS: 43 15:22:35 -142.821268 0.038521 BFGS: 44 15:22:35 -142.822038 0.037644 BFGS: 45 15:22:35 -142.822441 0.037040 BFGS: 46 15:22:35 -142.822832 0.036579 BFGS: 47 15:22:35 -142.823493 0.036050 BFGS: 48 15:22:35 -142.824463 0.035567 BFGS: 49 15:22:35 -142.825493 0.035383 BFGS: 50 15:22:35 -142.826271 0.042711 BFGS: 51 15:22:35 -142.826917 0.043593 BFGS: 52 15:22:36 -142.827794 0.037990 BFGS: 53 15:22:36 -142.829183 0.034391 BFGS: 54 15:22:36 -142.830636 0.032642 BFGS: 55 15:22:36 -142.832007 0.037398 BFGS: 56 15:22:36 -142.833226 0.044328 BFGS: 57 15:22:36 -142.834235 0.040467 BFGS: 58 15:22:36 -142.835334 0.039223 BFGS: 59 15:22:36 -142.836628 0.039469 BFGS: 60 15:22:36 -142.837873 0.035511 BFGS: 61 15:22:36 -142.838932 0.037877 BFGS: 62 15:22:36 -142.839678 0.038697 BFGS: 63 15:22:36 -142.840521 0.028241 BFGS: 64 15:22:36 -142.841126 0.017945 BFGS: 65 15:22:36 -142.841557 0.016460 BFGS: 66 15:22:36 -142.841855 0.016237 BFGS: 67 15:22:36 -142.842146 0.018586 BFGS: 68 15:22:36 -142.842461 0.020808 BFGS: 69 15:22:36 -142.842811 0.024173 BFGS: 70 15:22:36 -142.843213 0.027638 BFGS: 71 15:22:36 -142.843712 0.026342 BFGS: 72 15:22:36 -142.844275 0.020882 BFGS: 73 15:22:36 -142.844754 0.016179 BFGS: 74 15:22:36 -142.845028 0.011390 BFGS: 75 15:22:36 -142.845141 0.006967 BFGS: 76 15:22:36 -142.845184 0.004521 BFGS: 77 15:22:36 -142.845202 0.003583 BFGS: 78 15:22:36 -142.845212 0.003440 BFGS: 79 15:22:37 -142.845219 0.003173 BFGS: 80 15:22:37 -142.845224 0.003161 BFGS: 81 15:22:37 -142.845227 0.003143 BFGS: 82 15:22:37 -142.845228 0.003118 BFGS: 83 15:22:37 -142.845230 0.003105 BFGS: 84 15:22:37 -142.845232 0.003110 BFGS: 85 15:22:37 -142.845235 0.003127 BFGS: 86 15:22:37 -142.845239 0.003136 BFGS: 87 15:22:37 -142.845248 0.003364 BFGS: 88 15:22:37 -142.845266 0.004578 BFGS: 89 15:22:37 -142.845298 0.005652 BFGS: 90 15:22:37 -142.845338 0.005539 BFGS: 91 15:22:37 -142.845368 0.004259 BFGS: 92 15:22:37 -142.845382 0.004126 BFGS: 93 15:22:37 -142.845389 0.003766 BFGS: 94 15:22:37 -142.845396 0.002445 BFGS: 95 15:22:37 -142.845401 0.001160 BFGS: 96 15:22:37 -142.845402 0.000999 BFGS: 97 15:22:37 -142.845403 0.000867 BFGS: 98 15:22:37 -142.845403 0.000637 BFGS: 99 15:22:37 -142.845403 0.000275 BFGS: 100 15:22:37 -142.845403 0.000081 BFGS: 101 15:22:37 -142.845403 0.000016 BFGS: 102 15:22:37 -142.845403 0.000002 BFGS: 103 15:22:37 -142.845403 0.000000 BFGS: 104 15:22:37 -142.845403 0.000000 BFGS: 105 15:22:37 -142.845403 0.000000 Minimization converged after 105 steps. Maximum force component: 7.3350579581597805e-09 eV/Angstrom Maximum stress component: 1.2843439523574632e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.09707256e-33 5.00000000e-01 1.84354087e-01] [5.00000000e-01 1.00000000e+00 1.84354087e-01] [5.00000000e-01 1.00000000e+00 8.15645913e-01] [0.00000000e+00 5.00000000e-01 8.15645913e-01] [9.14155939e-01 4.14155939e-01 0.00000000e+00] [8.58440611e-02 5.85844061e-01 7.84127627e-35] [5.85844061e-01 9.14155939e-01 0.00000000e+00] [4.14155939e-01 8.58440611e-02 0.00000000e+00] [3.17756206e-01 5.17416353e-02 5.00000000e-01] [6.82243794e-01 9.48258365e-01 5.00000000e-01] [9.48258365e-01 3.17756206e-01 5.00000000e-01] [5.17416353e-02 6.82243794e-01 5.00000000e-01] [1.82243794e-01 5.51741635e-01 5.00000000e-01] [8.17756206e-01 4.48258365e-01 5.00000000e-01] [5.51741635e-01 8.17756206e-01 5.00000000e-01] [4.48258365e-01 1.82243794e-01 5.00000000e-01] [4.75484527e-02 1.08037635e-01 5.00000000e-01] [9.52451547e-01 8.91962365e-01 5.00000000e-01] [8.91962365e-01 4.75484527e-02 5.00000000e-01] [1.08037635e-01 9.52451547e-01 5.00000000e-01] [4.52451547e-01 6.08037635e-01 5.00000000e-01] [5.47548453e-01 3.91962365e-01 5.00000000e-01] [6.08037635e-01 5.47548453e-01 5.00000000e-01] [3.91962365e-01 4.52451547e-01 5.00000000e-01] [8.21493029e-01 3.21493029e-01 3.45947992e-01] [1.78506971e-01 6.78506971e-01 3.45947992e-01] [6.78506971e-01 8.21493029e-01 3.45947992e-01] [3.21493029e-01 1.78506971e-01 3.45947992e-01] [6.78506971e-01 8.21493029e-01 6.54052008e-01] [3.21493029e-01 1.78506971e-01 6.54052008e-01] [8.21493029e-01 3.21493029e-01 6.54052008e-01] [1.78506971e-01 6.78506971e-01 6.54052008e-01] [3.42735664e-01 4.25051295e-02 2.31580789e-01] [6.57264336e-01 9.57494870e-01 2.31580789e-01] [9.57494870e-01 3.42735664e-01 2.31580789e-01] [4.25051295e-02 6.57264336e-01 2.31580789e-01] [1.57264336e-01 5.42505130e-01 7.68419211e-01] [8.42735664e-01 4.57494870e-01 7.68419211e-01] [5.42505130e-01 8.42735664e-01 7.68419211e-01] [4.57494870e-01 1.57264336e-01 7.68419211e-01] [6.57264336e-01 9.57494870e-01 7.68419211e-01] [3.42735664e-01 4.25051295e-02 7.68419211e-01] [4.25051295e-02 6.57264336e-01 7.68419211e-01] [9.57494870e-01 3.42735664e-01 7.68419211e-01] [8.42735664e-01 4.57494870e-01 2.31580789e-01] [1.57264336e-01 5.42505130e-01 2.31580789e-01] [4.57494870e-01 1.57264336e-01 2.31580789e-01] [5.42505130e-01 8.42735664e-01 2.31580789e-01] [1.88799597e-01 7.11482021e-02 3.68513621e-01] [8.11200403e-01 9.28851798e-01 3.68513621e-01] [9.28851798e-01 1.88799597e-01 3.68513621e-01] [7.11482021e-02 8.11200403e-01 3.68513621e-01] [3.11200403e-01 5.71148202e-01 6.31486379e-01] [6.88799597e-01 4.28851798e-01 6.31486379e-01] [5.71148202e-01 6.88799597e-01 6.31486379e-01] [4.28851798e-01 3.11200403e-01 6.31486379e-01] [8.11200403e-01 9.28851798e-01 6.31486379e-01] [1.88799597e-01 7.11482021e-02 6.31486379e-01] [7.11482021e-02 8.11200403e-01 6.31486379e-01] [9.28851798e-01 1.88799597e-01 6.31486379e-01] [6.88799597e-01 4.28851798e-01 3.68513621e-01] [3.11200403e-01 5.71148202e-01 3.68513621e-01] [4.28851798e-01 3.11200403e-01 3.68513621e-01] [5.71148202e-01 6.88799597e-01 3.68513621e-01] [1.28496529e-01 5.04378745e-02 5.00000000e-01] [8.71503471e-01 9.49562126e-01 5.00000000e-01] [9.49562126e-01 1.28496529e-01 5.00000000e-01] [5.04378745e-02 8.71503471e-01 5.00000000e-01] [3.71503471e-01 5.50437874e-01 5.00000000e-01] [6.28496529e-01 4.49562126e-01 5.00000000e-01] [5.50437874e-01 6.28496529e-01 5.00000000e-01] [4.49562126e-01 3.71503471e-01 5.00000000e-01] [9.30640896e-01 4.30640896e-01 1.56355823e-01] [6.93591040e-02 5.69359104e-01 1.56355823e-01] [5.69359104e-01 9.30640896e-01 1.56355823e-01] [4.30640896e-01 6.93591040e-02 1.56355823e-01] [5.69359104e-01 9.30640896e-01 8.43644177e-01] [4.30640896e-01 6.93591040e-02 8.43644177e-01] [9.30640896e-01 4.30640896e-01 8.43644177e-01] [6.93591040e-02 5.69359104e-01 8.43644177e-01] [2.88119986e-01 8.27378344e-02 3.51359159e-01] [7.11880014e-01 9.17262166e-01 3.51359159e-01] [9.17262166e-01 2.88119986e-01 3.51359159e-01] [8.27378344e-02 7.11880014e-01 3.51359159e-01] [2.11880014e-01 5.82737834e-01 6.48640841e-01] [7.88119986e-01 4.17262166e-01 6.48640841e-01] [5.82737834e-01 7.88119986e-01 6.48640841e-01] [4.17262166e-01 2.11880014e-01 6.48640841e-01] [7.11880014e-01 9.17262166e-01 6.48640841e-01] [2.88119986e-01 8.27378344e-02 6.48640841e-01] [8.27378344e-02 7.11880014e-01 6.48640841e-01] [9.17262166e-01 2.88119986e-01 6.48640841e-01] [7.88119986e-01 4.17262166e-01 3.51359159e-01] [2.11880014e-01 5.82737834e-01 3.51359159e-01] [4.17262166e-01 2.11880014e-01 3.51359159e-01] [5.82737834e-01 7.88119986e-01 3.51359159e-01]] cellpar = Cell([[15.89357457577792, 5.139481384029046e-36, -7.22655205047863e-32], [-4.236273461358537e-37, 15.893574575777924, -2.8815392220298078e-18], [-2.638398675651105e-32, -1.8227147080444613e-18, 9.824573843663469]]) forces = [[-1.95903432e-31 5.85692234e-28 -3.15587070e-09] [ 8.47512086e-42 5.86279945e-28 -3.15587070e-09] [-8.47512086e-42 -5.86279945e-28 3.15587070e-09] [ 1.95903432e-31 -5.85692234e-28 3.15587070e-09] [ 1.28373511e-09 1.28373511e-09 -2.32743934e-28] [-1.28373511e-09 -1.28373511e-09 2.32743934e-28] [-1.28373511e-09 1.28373511e-09 -2.32743934e-28] [ 1.28373511e-09 -1.28373511e-09 2.32743934e-28] [ 1.67544114e-10 2.98297160e-09 -5.40819161e-28] [-1.67544114e-10 -2.98297160e-09 5.40819161e-28] [-2.98297160e-09 1.67544114e-10 -3.03609707e-29] [ 2.98297160e-09 -1.67544114e-10 3.03458335e-29] [-1.67544114e-10 2.98297160e-09 -5.40940258e-28] [ 1.67544114e-10 -2.98297160e-09 5.40940258e-28] [ 2.98297160e-09 1.67544114e-10 -3.04366564e-29] [-2.98297160e-09 -1.67544114e-10 3.04366564e-29] [ 5.22966970e-09 3.95428033e-09 -7.16919521e-28] [-5.22966970e-09 -3.95428033e-09 7.16919521e-28] [-3.95428033e-09 5.22966970e-09 -9.48150355e-28] [ 3.95428033e-09 -5.22966970e-09 9.48150355e-28] [-5.22966970e-09 3.95428033e-09 -7.16919521e-28] [ 5.22966970e-09 -3.95428033e-09 7.16919521e-28] [ 3.95428033e-09 5.22966970e-09 -9.48142786e-28] [-3.95428033e-09 -5.22966970e-09 9.48150355e-28] [ 6.07707555e-10 6.07707555e-10 1.23419270e-09] [-6.07707555e-10 -6.07707555e-10 1.23419270e-09] [-6.07707555e-10 6.07707555e-10 1.23419270e-09] [ 6.07707555e-10 -6.07707555e-10 1.23419270e-09] [-6.07707555e-10 6.07707555e-10 -1.23419270e-09] [ 6.07707555e-10 -6.07707555e-10 -1.23419270e-09] [ 6.07707555e-10 6.07707555e-10 -1.23419270e-09] [-6.07707555e-10 -6.07707555e-10 -1.23419270e-09] [ 1.72650580e-10 2.22994314e-09 9.81744521e-10] [-1.72650580e-10 -2.22994314e-09 9.81744521e-10] [-2.22994314e-09 1.72650580e-10 9.81744521e-10] [ 2.22994314e-09 -1.72650580e-10 9.81744521e-10] [-1.72650580e-10 2.22994314e-09 -9.81744521e-10] [ 1.72650580e-10 -2.22994314e-09 -9.81744521e-10] [ 2.22994314e-09 1.72650580e-10 -9.81744521e-10] [-2.22994314e-09 -1.72650580e-10 -9.81744521e-10] [-1.72650580e-10 -2.22994314e-09 -9.81744521e-10] [ 1.72650580e-10 2.22994314e-09 -9.81744521e-10] [ 2.22994314e-09 -1.72650580e-10 -9.81744521e-10] [-2.22994314e-09 1.72650580e-10 -9.81744521e-10] [ 1.72650580e-10 -2.22994314e-09 9.81744521e-10] [-1.72650580e-10 2.22994314e-09 9.81744521e-10] [-2.22994314e-09 -1.72650580e-10 9.81744521e-10] [ 2.22994314e-09 1.72650580e-10 9.81744521e-10] [-3.65545622e-10 1.75061826e-09 1.39878170e-09] [ 3.65545622e-10 -1.75061826e-09 1.39878170e-09] [-1.75061826e-09 -3.65545622e-10 1.39878170e-09] [ 1.75061826e-09 3.65545622e-10 1.39878170e-09] [ 3.65545622e-10 1.75061826e-09 -1.39878170e-09] [-3.65545622e-10 -1.75061826e-09 -1.39878170e-09] [ 1.75061826e-09 -3.65545622e-10 -1.39878170e-09] [-1.75061826e-09 3.65545622e-10 -1.39878170e-09] [ 3.65545622e-10 -1.75061826e-09 -1.39878170e-09] [-3.65545622e-10 1.75061826e-09 -1.39878170e-09] [ 1.75061826e-09 3.65545622e-10 -1.39878170e-09] [-1.75061826e-09 -3.65545622e-10 -1.39878170e-09] [-3.65545622e-10 -1.75061826e-09 1.39878170e-09] [ 3.65545622e-10 1.75061826e-09 1.39878170e-09] [-1.75061826e-09 3.65545622e-10 1.39878170e-09] [ 1.75061826e-09 -3.65545622e-10 1.39878170e-09] [-7.33505796e-09 -1.65811093e-09 3.00619075e-28] [ 7.33505796e-09 1.65811093e-09 -3.00861270e-28] [ 1.65811093e-09 -7.33505796e-09 1.32961957e-27] [-1.65811093e-09 7.33505796e-09 -1.32986177e-27] [ 7.33505796e-09 -1.65811093e-09 3.00861270e-28] [-7.33505796e-09 1.65811093e-09 -3.00619075e-28] [-1.65811093e-09 -7.33505796e-09 1.32986177e-27] [ 1.65811093e-09 7.33505796e-09 -1.32961957e-27] [ 1.06349731e-09 1.06349731e-09 3.68531598e-09] [-1.06349731e-09 -1.06349731e-09 3.68531598e-09] [-1.06349731e-09 1.06349731e-09 3.68531598e-09] [ 1.06349731e-09 -1.06349731e-09 3.68531598e-09] [-1.06349731e-09 1.06349731e-09 -3.68531598e-09] [ 1.06349731e-09 -1.06349731e-09 -3.68531598e-09] [ 1.06349731e-09 1.06349731e-09 -3.68531598e-09] [-1.06349731e-09 -1.06349731e-09 -3.68531598e-09] [ 5.56305526e-10 -3.44565808e-09 -2.72522242e-09] [-5.56305526e-10 3.44565808e-09 -2.72522242e-09] [ 3.44565808e-09 5.56305526e-10 -2.72522242e-09] [-3.44565808e-09 -5.56305526e-10 -2.72522242e-09] [-5.56305526e-10 -3.44565808e-09 2.72522242e-09] [ 5.56305526e-10 3.44565808e-09 2.72522242e-09] [-3.44565808e-09 5.56305526e-10 2.72522242e-09] [ 3.44565808e-09 -5.56305526e-10 2.72522242e-09] [-5.56305526e-10 3.44565808e-09 2.72522242e-09] [ 5.56305526e-10 -3.44565808e-09 2.72522242e-09] [-3.44565808e-09 -5.56305526e-10 2.72522242e-09] [ 3.44565808e-09 5.56305526e-10 2.72522242e-09] [ 5.56305526e-10 3.44565808e-09 -2.72522242e-09] [-5.56305526e-10 -3.44565808e-09 -2.72522242e-09] [ 3.44565808e-09 -5.56305526e-10 -2.72522242e-09] [-3.44565808e-09 5.56305526e-10 -2.72522242e-09]] stress = [ 1.28434395e-11 1.28434395e-11 9.25071534e-12 -6.97968695e-28 3.94689124e-34 1.67325062e-50] energy per atom = -1.4879729501332761 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0