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 17:00:01 -838.238215 3.1358 BFGS: 1 17:00:02 -842.217901 1.2867 BFGS: 2 17:00:02 -842.910020 0.2520 BFGS: 3 17:00:02 -842.928597 0.2284 BFGS: 4 17:00:03 -842.936462 0.2216 BFGS: 5 17:00:03 -842.944482 0.2175 BFGS: 6 17:00:03 -842.954227 0.2104 BFGS: 7 17:00:03 -842.962319 0.2075 BFGS: 8 17:00:04 -842.971413 0.2045 BFGS: 9 17:00:05 -842.982163 0.2011 BFGS: 10 17:00:05 -842.994074 0.1966 BFGS: 11 17:00:05 -843.005883 0.1882 BFGS: 12 17:00:06 -843.017851 0.1779 BFGS: 13 17:00:06 -843.029584 0.1633 BFGS: 14 17:00:06 -843.040485 0.1483 BFGS: 15 17:00:06 -843.049765 0.1309 BFGS: 16 17:00:07 -843.057748 0.1142 BFGS: 17 17:00:07 -843.065698 0.1201 BFGS: 18 17:00:08 -843.074772 0.1150 BFGS: 19 17:00:09 -843.083565 0.0980 BFGS: 20 17:00:10 -843.090669 0.1056 BFGS: 21 17:00:11 -843.094508 0.0867 BFGS: 22 17:00:12 -843.099482 0.0685 BFGS: 23 17:00:12 -843.104137 0.0802 BFGS: 24 17:00:13 -843.107628 0.0512 BFGS: 25 17:00:13 -843.108758 0.0293 BFGS: 26 17:00:14 -843.109006 0.0289 BFGS: 27 17:00:14 -843.109145 0.0279 BFGS: 28 17:00:15 -843.109392 0.0260 BFGS: 29 17:00:16 -843.109722 0.0286 BFGS: 30 17:00:17 -843.110063 0.0316 BFGS: 31 17:00:17 -843.110312 0.0230 BFGS: 32 17:00:19 -843.110471 0.0181 BFGS: 33 17:00:19 -843.110580 0.0183 BFGS: 34 17:00:20 -843.110667 0.0182 BFGS: 35 17:00:21 -843.110754 0.0178 BFGS: 36 17:00:22 -843.110859 0.0173 BFGS: 37 17:00:23 -843.110984 0.0166 BFGS: 38 17:00:24 -843.111129 0.0158 BFGS: 39 17:00:25 -843.111321 0.0204 BFGS: 40 17:00:25 -843.111649 0.0298 BFGS: 41 17:00:26 -843.112293 0.0383 BFGS: 42 17:00:27 -843.113403 0.0432 BFGS: 43 17:00:28 -843.114535 0.0444 BFGS: 44 17:00:28 -843.115569 0.0319 BFGS: 45 17:00:29 -843.115983 0.0108 BFGS: 46 17:00:29 -843.116023 0.0042 BFGS: 47 17:00:30 -843.116032 0.0034 BFGS: 48 17:00:30 -843.116036 0.0029 BFGS: 49 17:00:31 -843.116044 0.0026 BFGS: 50 17:00:32 -843.116056 0.0037 BFGS: 51 17:00:32 -843.116081 0.0049 BFGS: 52 17:00:33 -843.116117 0.0059 BFGS: 53 17:00:34 -843.116156 0.0047 BFGS: 54 17:00:34 -843.116176 0.0019 BFGS: 55 17:00:35 -843.116180 0.0006 BFGS: 56 17:00:35 -843.116180 0.0002 BFGS: 57 17:00:36 -843.116180 0.0001 BFGS: 58 17:00:37 -843.116180 0.0000 BFGS: 59 17:00:38 -843.116180 0.0000 BFGS: 60 17:00:38 -843.116180 0.0000 BFGS: 61 17:00:39 -843.116180 0.0000 BFGS: 62 17:00:39 -843.116180 0.0000 BFGS: 63 17:00:40 -843.116180 0.0000 BFGS: 64 17:00:40 -843.116180 0.0000 BFGS: 65 17:00:41 -843.116180 0.0000 BFGS: 66 17:00:41 -843.116180 0.0000 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