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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 -838.238215 3.135794 BFGS: 1 15:22:32 -842.217901 1.286678 BFGS: 2 15:22:32 -842.910020 0.252022 BFGS: 3 15:22:32 -842.928597 0.228383 BFGS: 4 15:22:32 -842.936462 0.221645 BFGS: 5 15:22:32 -842.944482 0.217484 BFGS: 6 15:22:32 -842.954227 0.210370 BFGS: 7 15:22:32 -842.962319 0.207490 BFGS: 8 15:22:32 -842.971413 0.204471 BFGS: 9 15:22:32 -842.982163 0.201123 BFGS: 10 15:22:32 -842.994074 0.196626 BFGS: 11 15:22:32 -843.005883 0.188249 BFGS: 12 15:22:32 -843.017851 0.177940 BFGS: 13 15:22:32 -843.029584 0.163288 BFGS: 14 15:22:32 -843.040485 0.148258 BFGS: 15 15:22:32 -843.049765 0.130887 BFGS: 16 15:22:32 -843.057748 0.114172 BFGS: 17 15:22:32 -843.065698 0.120106 BFGS: 18 15:22:33 -843.074772 0.115038 BFGS: 19 15:22:33 -843.083565 0.098017 BFGS: 20 15:22:33 -843.090669 0.105629 BFGS: 21 15:22:34 -843.094508 0.086666 BFGS: 22 15:22:34 -843.099482 0.068469 BFGS: 23 15:22:34 -843.104137 0.080182 BFGS: 24 15:22:34 -843.107628 0.051168 BFGS: 25 15:22:34 -843.108758 0.029299 BFGS: 26 15:22:34 -843.109006 0.028868 BFGS: 27 15:22:34 -843.109145 0.027936 BFGS: 28 15:22:35 -843.109392 0.026044 BFGS: 29 15:22:35 -843.109722 0.028573 BFGS: 30 15:22:35 -843.110063 0.031559 BFGS: 31 15:22:35 -843.110312 0.022998 BFGS: 32 15:22:35 -843.110471 0.018108 BFGS: 33 15:22:35 -843.110580 0.018296 BFGS: 34 15:22:35 -843.110667 0.018191 BFGS: 35 15:22:35 -843.110754 0.017849 BFGS: 36 15:22:35 -843.110859 0.017311 BFGS: 37 15:22:35 -843.110984 0.016586 BFGS: 38 15:22:35 -843.111129 0.015779 BFGS: 39 15:22:35 -843.111321 0.020356 BFGS: 40 15:22:35 -843.111649 0.029819 BFGS: 41 15:22:35 -843.112293 0.038279 BFGS: 42 15:22:35 -843.113403 0.043227 BFGS: 43 15:22:35 -843.114535 0.044402 BFGS: 44 15:22:35 -843.115569 0.031936 BFGS: 45 15:22:35 -843.115983 0.010758 BFGS: 46 15:22:35 -843.116023 0.004210 BFGS: 47 15:22:35 -843.116032 0.003415 BFGS: 48 15:22:35 -843.116036 0.002900 BFGS: 49 15:22:35 -843.116044 0.002584 BFGS: 50 15:22:35 -843.116056 0.003700 BFGS: 51 15:22:35 -843.116081 0.004879 BFGS: 52 15:22:35 -843.116117 0.005873 BFGS: 53 15:22:35 -843.116156 0.004676 BFGS: 54 15:22:36 -843.116176 0.001941 BFGS: 55 15:22:36 -843.116180 0.000634 BFGS: 56 15:22:36 -843.116180 0.000249 BFGS: 57 15:22:36 -843.116180 0.000115 BFGS: 58 15:22:36 -843.116180 0.000047 BFGS: 59 15:22:36 -843.116180 0.000020 BFGS: 60 15:22:36 -843.116180 0.000013 BFGS: 61 15:22:36 -843.116180 0.000005 BFGS: 62 15:22:36 -843.116180 0.000001 BFGS: 63 15:22:36 -843.116180 0.000000 BFGS: 64 15:22:36 -843.116180 0.000000 BFGS: 65 15:22:36 -843.116180 0.000000 BFGS: 66 15:22:36 -843.116180 0.000000 Minimization converged after 66 steps. Maximum force component: 4.451242325252682e-09 eV/Angstrom Maximum stress component: 1.4256604681447467e-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 = [[0.00000000e+00 5.00000000e-01 1.67310857e-01] [5.00000000e-01 1.00000000e+00 1.67310857e-01] [5.00000000e-01 1.00000000e+00 8.32689143e-01] [4.07466560e-33 5.00000000e-01 8.32689143e-01] [9.07367536e-01 4.07367536e-01 7.33651671e-35] [9.26324640e-02 5.92632464e-01 2.00531457e-34] [5.92632464e-01 9.07367536e-01 3.22806735e-34] [4.07367536e-01 9.26324640e-02 5.01328642e-35] [3.23050183e-01 4.56519913e-02 5.00000000e-01] [6.76949817e-01 9.54348009e-01 5.00000000e-01] [9.54348009e-01 3.23050183e-01 5.00000000e-01] [4.56519913e-02 6.76949817e-01 5.00000000e-01] [1.76949817e-01 5.45651991e-01 5.00000000e-01] [8.23050183e-01 4.54348009e-01 5.00000000e-01] [5.45651991e-01 8.23050183e-01 5.00000000e-01] [4.54348009e-01 1.76949817e-01 5.00000000e-01] [4.81105688e-02 1.08582828e-01 5.00000000e-01] [9.51889431e-01 8.91417172e-01 5.00000000e-01] [8.91417172e-01 4.81105688e-02 5.00000000e-01] [1.08582828e-01 9.51889431e-01 5.00000000e-01] [4.51889431e-01 6.08582828e-01 5.00000000e-01] [5.48110569e-01 3.91417172e-01 5.00000000e-01] [6.08582828e-01 5.48110569e-01 5.00000000e-01] [3.91417172e-01 4.51889431e-01 5.00000000e-01] [8.19461913e-01 3.19461913e-01 3.49354565e-01] [1.80538087e-01 6.80538087e-01 3.49354565e-01] [6.80538087e-01 8.19461913e-01 3.49354565e-01] [3.19461913e-01 1.80538087e-01 3.49354565e-01] [6.80538087e-01 8.19461913e-01 6.50645435e-01] [3.19461913e-01 1.80538087e-01 6.50645435e-01] [8.19461913e-01 3.19461913e-01 6.50645435e-01] [1.80538087e-01 6.80538087e-01 6.50645435e-01] [3.42224214e-01 4.00599431e-02 2.31703892e-01] [6.57775786e-01 9.59940057e-01 2.31703892e-01] [9.59940057e-01 3.42224214e-01 2.31703892e-01] [4.00599431e-02 6.57775786e-01 2.31703892e-01] [1.57775786e-01 5.40059943e-01 7.68296108e-01] [8.42224214e-01 4.59940057e-01 7.68296108e-01] [5.40059943e-01 8.42224214e-01 7.68296108e-01] [4.59940057e-01 1.57775786e-01 7.68296108e-01] [6.57775786e-01 9.59940057e-01 7.68296108e-01] [3.42224214e-01 4.00599431e-02 7.68296108e-01] [4.00599431e-02 6.57775786e-01 7.68296108e-01] [9.59940057e-01 3.42224214e-01 7.68296108e-01] [8.42224214e-01 4.59940057e-01 2.31703892e-01] [1.57775786e-01 5.40059943e-01 2.31703892e-01] [4.59940057e-01 1.57775786e-01 2.31703892e-01] [5.40059943e-01 8.42224214e-01 2.31703892e-01] [1.89386799e-01 7.15654161e-02 3.66864412e-01] [8.10613201e-01 9.28434584e-01 3.66864412e-01] [9.28434584e-01 1.89386799e-01 3.66864412e-01] [7.15654161e-02 8.10613201e-01 3.66864412e-01] [3.10613201e-01 5.71565416e-01 6.33135588e-01] [6.89386799e-01 4.28434584e-01 6.33135588e-01] [5.71565416e-01 6.89386799e-01 6.33135588e-01] [4.28434584e-01 3.10613201e-01 6.33135588e-01] [8.10613201e-01 9.28434584e-01 6.33135588e-01] [1.89386799e-01 7.15654161e-02 6.33135588e-01] [7.15654161e-02 8.10613201e-01 6.33135588e-01] [9.28434584e-01 1.89386799e-01 6.33135588e-01] [6.89386799e-01 4.28434584e-01 3.66864412e-01] [3.10613201e-01 5.71565416e-01 3.66864412e-01] [4.28434584e-01 3.10613201e-01 3.66864412e-01] [5.71565416e-01 6.89386799e-01 3.66864412e-01] [1.31582291e-01 5.10139172e-02 5.00000000e-01] [8.68417709e-01 9.48986083e-01 5.00000000e-01] [9.48986083e-01 1.31582291e-01 5.00000000e-01] [5.10139172e-02 8.68417709e-01 5.00000000e-01] [3.68417709e-01 5.51013917e-01 5.00000000e-01] [6.31582291e-01 4.48986083e-01 5.00000000e-01] [5.51013917e-01 6.31582291e-01 5.00000000e-01] [4.48986083e-01 3.68417709e-01 5.00000000e-01] [9.28184589e-01 4.28184589e-01 1.55345305e-01] [7.18154114e-02 5.71815411e-01 1.55345305e-01] [5.71815411e-01 9.28184589e-01 1.55345305e-01] [4.28184589e-01 7.18154114e-02 1.55345305e-01] [5.71815411e-01 9.28184589e-01 8.44654695e-01] [4.28184589e-01 7.18154114e-02 8.44654695e-01] [9.28184589e-01 4.28184589e-01 8.44654695e-01] [7.18154114e-02 5.71815411e-01 8.44654695e-01] [2.90260629e-01 8.18307002e-02 3.54547345e-01] [7.09739371e-01 9.18169300e-01 3.54547345e-01] [9.18169300e-01 2.90260629e-01 3.54547345e-01] [8.18307002e-02 7.09739371e-01 3.54547345e-01] [2.09739371e-01 5.81830700e-01 6.45452655e-01] [7.90260629e-01 4.18169300e-01 6.45452655e-01] [5.81830700e-01 7.90260629e-01 6.45452655e-01] [4.18169300e-01 2.09739371e-01 6.45452655e-01] [7.09739371e-01 9.18169300e-01 6.45452655e-01] [2.90260629e-01 8.18307002e-02 6.45452655e-01] [8.18307002e-02 7.09739371e-01 6.45452655e-01] [9.18169300e-01 2.90260629e-01 6.45452655e-01] [7.90260629e-01 4.18169300e-01 3.54547345e-01] [2.09739371e-01 5.81830700e-01 3.54547345e-01] [4.18169300e-01 2.09739371e-01 3.54547345e-01] [5.81830700e-01 7.90260629e-01 3.54547345e-01]] cellpar = Cell([[15.751436427201975, 2.4263433773517345e-36, 1.6635026994565317e-31], [-1.2043902090363095e-36, 15.751436427201968, -7.193017297385959e-19], [1.5616168413746257e-31, -4.623353882912604e-19, 9.844232048260345]]) forces = [[ 7.76605775e-31 2.09053062e-28 -4.45124233e-09] [-1.55321155e-30 2.09053062e-28 -4.45124233e-09] [ 1.55321155e-30 -2.09053062e-28 4.45124233e-09] [-7.76605775e-31 -2.09053062e-28 4.45124233e-09] [ 2.24140115e-09 2.24140115e-09 -1.02112667e-28] [-2.24140115e-09 -2.24140115e-09 1.02112667e-28] [-2.24140115e-09 2.24140115e-09 -1.02294676e-28] [ 2.24140115e-09 -2.24140115e-09 1.02279509e-28] [-1.10739316e-09 -4.19599229e-10 1.91613287e-29] [ 1.10739316e-09 4.19599229e-10 -1.91613287e-29] [ 4.19599229e-10 -1.10739316e-09 5.05699796e-29] [-4.19599229e-10 1.10739316e-09 -5.05699796e-29] [ 1.10739316e-09 -4.19599229e-10 1.91613287e-29] [-1.10739316e-09 4.19599229e-10 -1.91613287e-29] [-4.19599229e-10 -1.10739316e-09 5.05699796e-29] [ 4.19599229e-10 1.10739316e-09 -5.05699796e-29] [-7.16814733e-10 -2.59432447e-10 1.18168518e-29] [ 7.16814733e-10 2.59432447e-10 -1.18471867e-29] [ 2.59432447e-10 -7.16814733e-10 3.27339084e-29] [-2.59432447e-10 7.16814733e-10 -3.27339084e-29] [ 7.16814733e-10 -2.59432447e-10 1.17865169e-29] [-7.16814733e-10 2.59432447e-10 -1.18471867e-29] [-2.59432447e-10 -7.16814733e-10 3.27339084e-29] [ 2.59432447e-10 7.16814733e-10 -3.27339084e-29] [ 4.29902979e-10 4.29902979e-10 -2.68565804e-09] [-4.29902979e-10 -4.29902979e-10 -2.68565804e-09] [-4.29902979e-10 4.29902979e-10 -2.68565804e-09] [ 4.29902979e-10 -4.29902979e-10 -2.68565804e-09] [-4.29902979e-10 4.29902979e-10 2.68565804e-09] [ 4.29902979e-10 -4.29902979e-10 2.68565804e-09] [ 4.29902979e-10 4.29902979e-10 2.68565804e-09] [-4.29902979e-10 -4.29902979e-10 2.68565804e-09] [-1.82424773e-09 1.39654486e-09 1.57037021e-10] [ 1.82424773e-09 -1.39654486e-09 1.57037021e-10] [-1.39654486e-09 -1.82424773e-09 1.57037021e-10] [ 1.39654486e-09 1.82424773e-09 1.57037021e-10] [ 1.82424773e-09 1.39654486e-09 -1.57037021e-10] [-1.82424773e-09 -1.39654486e-09 -1.57037021e-10] [ 1.39654486e-09 -1.82424773e-09 -1.57037021e-10] [-1.39654486e-09 1.82424773e-09 -1.57037021e-10] [ 1.82424773e-09 -1.39654486e-09 -1.57037021e-10] [-1.82424773e-09 1.39654486e-09 -1.57037021e-10] [ 1.39654486e-09 1.82424773e-09 -1.57037021e-10] [-1.39654486e-09 -1.82424773e-09 -1.57037021e-10] [-1.82424773e-09 -1.39654486e-09 1.57037021e-10] [ 1.82424773e-09 1.39654486e-09 1.57037021e-10] [-1.39654486e-09 1.82424773e-09 1.57037021e-10] [ 1.39654486e-09 -1.82424773e-09 1.57037021e-10] [ 1.55076696e-09 4.69471740e-10 -1.01917161e-09] [-1.55076696e-09 -4.69471740e-10 -1.01917161e-09] [-4.69471740e-10 1.55076696e-09 -1.01917161e-09] [ 4.69471740e-10 -1.55076696e-09 -1.01917161e-09] [-1.55076696e-09 4.69471740e-10 1.01917161e-09] [ 1.55076696e-09 -4.69471740e-10 1.01917161e-09] [ 4.69471740e-10 1.55076696e-09 1.01917161e-09] [-4.69471740e-10 -1.55076696e-09 1.01917161e-09] [-1.55076696e-09 -4.69471740e-10 1.01917161e-09] [ 1.55076696e-09 4.69471740e-10 1.01917161e-09] [ 4.69471740e-10 -1.55076696e-09 1.01917161e-09] [-4.69471740e-10 1.55076696e-09 1.01917161e-09] [ 1.55076696e-09 -4.69471740e-10 -1.01917161e-09] [-1.55076696e-09 4.69471740e-10 -1.01917161e-09] [-4.69471740e-10 -1.55076696e-09 -1.01917161e-09] [ 4.69471740e-10 1.55076696e-09 -1.01917161e-09] [ 1.97681778e-09 9.67571957e-10 -4.41849342e-29] [-1.97681778e-09 -9.67571957e-10 4.61263666e-29] [-9.67571957e-10 1.97681778e-09 -9.02729381e-29] [ 9.67571957e-10 -1.97681778e-09 8.93022219e-29] [-1.97681778e-09 9.67571957e-10 -4.12727855e-29] [ 1.97681778e-09 -9.67571957e-10 4.41849342e-29] [ 9.67571957e-10 1.97681778e-09 -8.83315057e-29] [-9.67571957e-10 -1.97681778e-09 9.02729381e-29] [-1.33604587e-09 -1.33604587e-09 1.58189947e-09] [ 1.33604587e-09 1.33604587e-09 1.58189947e-09] [ 1.33604587e-09 -1.33604587e-09 1.58189947e-09] [-1.33604587e-09 1.33604587e-09 1.58189947e-09] [ 1.33604587e-09 -1.33604587e-09 -1.58189947e-09] [-1.33604587e-09 1.33604587e-09 -1.58189947e-09] [-1.33604587e-09 -1.33604587e-09 -1.58189947e-09] [ 1.33604587e-09 1.33604587e-09 -1.58189947e-09] [ 7.54568267e-10 1.09027521e-09 1.68653458e-09] [-7.54568267e-10 -1.09027521e-09 1.68653458e-09] [-1.09027521e-09 7.54568267e-10 1.68653458e-09] [ 1.09027521e-09 -7.54568267e-10 1.68653458e-09] [-7.54568267e-10 1.09027521e-09 -1.68653458e-09] [ 7.54568267e-10 -1.09027521e-09 -1.68653458e-09] [ 1.09027521e-09 7.54568267e-10 -1.68653458e-09] [-1.09027521e-09 -7.54568267e-10 -1.68653458e-09] [-7.54568267e-10 -1.09027521e-09 -1.68653458e-09] [ 7.54568267e-10 1.09027521e-09 -1.68653458e-09] [ 1.09027521e-09 -7.54568267e-10 -1.68653458e-09] [-1.09027521e-09 7.54568267e-10 -1.68653458e-09] [ 7.54568267e-10 -1.09027521e-09 1.68653458e-09] [-7.54568267e-10 1.09027521e-09 1.68653458e-09] [-1.09027521e-09 -7.54568267e-10 1.68653458e-09] [ 1.09027521e-09 7.54568267e-10 1.68653458e-09]] stress = [ 1.42566047e-11 1.42566047e-11 5.69214163e-12 1.02604617e-27 -6.35928721e-34 -1.50020509e-49] energy per atom = -8.782460212494145 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0