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 17:30:33 -838.238215 3.135794 BFGS: 1 17:30:33 -842.217901 1.286678 BFGS: 2 17:30:34 -842.910020 0.252022 BFGS: 3 17:30:34 -842.928597 0.228383 BFGS: 4 17:30:34 -842.936462 0.221645 BFGS: 5 17:30:35 -842.944482 0.217484 BFGS: 6 17:30:35 -842.954227 0.210370 BFGS: 7 17:30:36 -842.962319 0.207490 BFGS: 8 17:30:37 -842.971413 0.204471 BFGS: 9 17:30:37 -842.982163 0.201123 BFGS: 10 17:30:38 -842.994074 0.196626 BFGS: 11 17:30:38 -843.005883 0.188249 BFGS: 12 17:30:38 -843.017851 0.177940 BFGS: 13 17:30:39 -843.029584 0.163288 BFGS: 14 17:30:40 -843.040485 0.148258 BFGS: 15 17:30:41 -843.049765 0.130887 BFGS: 16 17:30:41 -843.057748 0.114172 BFGS: 17 17:30:43 -843.065698 0.120106 BFGS: 18 17:30:44 -843.074772 0.115038 BFGS: 19 17:30:45 -843.083565 0.098017 BFGS: 20 17:30:45 -843.090669 0.105629 BFGS: 21 17:30:46 -843.094508 0.086666 BFGS: 22 17:30:47 -843.099482 0.068469 BFGS: 23 17:30:48 -843.104137 0.080182 BFGS: 24 17:30:49 -843.107628 0.051168 BFGS: 25 17:30:50 -843.108758 0.029299 BFGS: 26 17:30:51 -843.109006 0.028868 BFGS: 27 17:30:53 -843.109145 0.027936 BFGS: 28 17:30:54 -843.109392 0.026044 BFGS: 29 17:30:55 -843.109722 0.028573 BFGS: 30 17:30:56 -843.110063 0.031559 BFGS: 31 17:30:56 -843.110312 0.022998 BFGS: 32 17:30:57 -843.110471 0.018108 BFGS: 33 17:30:58 -843.110580 0.018296 BFGS: 34 17:30:58 -843.110667 0.018191 BFGS: 35 17:30:59 -843.110754 0.017849 BFGS: 36 17:30:59 -843.110859 0.017311 BFGS: 37 17:31:00 -843.110984 0.016586 BFGS: 38 17:31:01 -843.111129 0.015779 BFGS: 39 17:31:02 -843.111321 0.020356 BFGS: 40 17:31:02 -843.111649 0.029819 BFGS: 41 17:31:03 -843.112293 0.038279 BFGS: 42 17:31:03 -843.113403 0.043227 BFGS: 43 17:31:04 -843.114535 0.044402 BFGS: 44 17:31:04 -843.115569 0.031936 BFGS: 45 17:31:05 -843.115983 0.010758 BFGS: 46 17:31:05 -843.116023 0.004210 BFGS: 47 17:31:06 -843.116032 0.003415 BFGS: 48 17:31:07 -843.116036 0.002900 BFGS: 49 17:31:07 -843.116044 0.002584 BFGS: 50 17:31:08 -843.116056 0.003700 BFGS: 51 17:31:09 -843.116081 0.004879 BFGS: 52 17:31:09 -843.116117 0.005873 BFGS: 53 17:31:10 -843.116156 0.004676 BFGS: 54 17:31:11 -843.116176 0.001941 BFGS: 55 17:31:11 -843.116180 0.000634 BFGS: 56 17:31:11 -843.116180 0.000249 BFGS: 57 17:31:12 -843.116180 0.000115 BFGS: 58 17:31:12 -843.116180 0.000047 BFGS: 59 17:31:13 -843.116180 0.000020 BFGS: 60 17:31:13 -843.116180 0.000013 BFGS: 61 17:31:14 -843.116180 0.000005 BFGS: 62 17:31:14 -843.116180 0.000001 BFGS: 63 17:31:15 -843.116180 0.000000 BFGS: 64 17:31:15 -843.116180 0.000000 BFGS: 65 17:31:16 -843.116180 0.000000 BFGS: 66 17:31:17 -843.116180 0.000000 Minimization converged after 66 steps. Maximum force component: 4.4512439391960365e-09 eV/Angstrom Maximum stress component: 1.425639490860937e-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 = [[2.87277889e-33 5.00000000e-01 1.67310857e-01] [5.00000000e-01 1.00000000e+00 1.67310857e-01] [5.00000000e-01 1.00000000e+00 8.32689143e-01] [0.00000000e+00 5.00000000e-01 8.32689143e-01] [9.07367536e-01 4.07367536e-01 7.82561782e-35] [9.26324640e-02 5.92632464e-01 1.17384267e-34] [5.92632464e-01 9.07367536e-01 1.56512356e-34] [4.07367536e-01 9.26324640e-02 0.00000000e+00] [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, -4.990665635812728e-36, -1.427480297714482e-31], [-2.7935177085549962e-36, 15.751436427201977, -4.5635271935062546e-18], [-7.2940108050447e-32, -2.878195000269729e-18, 9.844232048260347]]) forces = [[ 3.29811622e-41 1.30220347e-27 -4.45124394e-09] [ 3.29811622e-41 1.30142686e-27 -4.45124394e-09] [-3.29811622e-41 -1.30142686e-27 4.45124394e-09] [-3.29811622e-41 -1.30220347e-27 4.45124394e-09] [ 2.24143570e-09 2.24143570e-09 -6.49391744e-28] [-2.24143570e-09 -2.24143570e-09 6.49391744e-28] [-2.24143570e-09 2.24143570e-09 -6.49391744e-28] [ 2.24143570e-09 -2.24143570e-09 6.49391744e-28] [-1.10741466e-09 -4.19631288e-10 1.21576137e-28] [ 1.10741466e-09 4.19631288e-10 -1.21576137e-28] [ 4.19631288e-10 -1.10741466e-09 3.20841653e-28] [-4.19631288e-10 1.10741466e-09 -3.20841653e-28] [ 1.10741466e-09 -4.19631288e-10 1.21576137e-28] [-1.10741466e-09 4.19631288e-10 -1.21576137e-28] [-4.19631288e-10 -1.10741466e-09 3.20841653e-28] [ 4.19631288e-10 1.10741466e-09 -3.20841653e-28] [-7.16865699e-10 -2.59418113e-10 7.54016411e-29] [ 7.16865699e-10 2.59418113e-10 -7.51589620e-29] [ 2.59418113e-10 -7.16865699e-10 2.07691287e-28] [-2.59418113e-10 7.16865699e-10 -2.07448608e-28] [ 7.16865699e-10 -2.59418113e-10 7.51589620e-29] [-7.16865699e-10 2.59418113e-10 -7.54016411e-29] [-2.59418113e-10 -7.16865699e-10 2.07448608e-28] [ 2.59418113e-10 7.16865699e-10 -2.07691287e-28] [ 4.29882777e-10 4.29882777e-10 -2.68567907e-09] [-4.29882777e-10 -4.29882777e-10 -2.68567907e-09] [-4.29882777e-10 4.29882777e-10 -2.68567907e-09] [ 4.29882777e-10 -4.29882777e-10 -2.68567907e-09] [-4.29882777e-10 4.29882777e-10 2.68567907e-09] [ 4.29882777e-10 -4.29882777e-10 2.68567907e-09] [ 4.29882777e-10 4.29882777e-10 2.68567907e-09] [-4.29882777e-10 -4.29882777e-10 2.68567907e-09] [-1.82427726e-09 1.39651712e-09 1.57031565e-10] [ 1.82427726e-09 -1.39651712e-09 1.57031565e-10] [-1.39651712e-09 -1.82427726e-09 1.57031565e-10] [ 1.39651712e-09 1.82427726e-09 1.57031565e-10] [ 1.82427726e-09 1.39651712e-09 -1.57031565e-10] [-1.82427726e-09 -1.39651712e-09 -1.57031565e-10] [ 1.39651712e-09 -1.82427726e-09 -1.57031565e-10] [-1.39651712e-09 1.82427726e-09 -1.57031565e-10] [ 1.82427726e-09 -1.39651712e-09 -1.57031565e-10] [-1.82427726e-09 1.39651712e-09 -1.57031565e-10] [ 1.39651712e-09 1.82427726e-09 -1.57031565e-10] [-1.39651712e-09 -1.82427726e-09 -1.57031565e-10] [-1.82427726e-09 -1.39651712e-09 1.57031565e-10] [ 1.82427726e-09 1.39651712e-09 1.57031565e-10] [-1.39651712e-09 1.82427726e-09 1.57031565e-10] [ 1.39651712e-09 -1.82427726e-09 1.57031565e-10] [ 1.55066362e-09 4.69442315e-10 -1.01915838e-09] [-1.55066362e-09 -4.69442315e-10 -1.01915838e-09] [-4.69442315e-10 1.55066362e-09 -1.01915838e-09] [ 4.69442315e-10 -1.55066362e-09 -1.01915838e-09] [-1.55066362e-09 4.69442315e-10 1.01915838e-09] [ 1.55066362e-09 -4.69442315e-10 1.01915838e-09] [ 4.69442315e-10 1.55066362e-09 1.01915838e-09] [-4.69442315e-10 -1.55066362e-09 1.01915838e-09] [-1.55066362e-09 -4.69442315e-10 1.01915838e-09] [ 1.55066362e-09 4.69442315e-10 1.01915838e-09] [ 4.69442315e-10 -1.55066362e-09 1.01915838e-09] [-4.69442315e-10 1.55066362e-09 1.01915838e-09] [ 1.55066362e-09 -4.69442315e-10 -1.01915838e-09] [-1.55066362e-09 4.69442315e-10 -1.01915838e-09] [-4.69442315e-10 -1.55066362e-09 -1.01915838e-09] [ 4.69442315e-10 1.55066362e-09 -1.01915838e-09] [ 1.97683769e-09 9.67553294e-10 -2.80320832e-28] [-1.97683769e-09 -9.67553294e-10 2.80320832e-28] [-9.67553294e-10 1.97683769e-09 -5.72732056e-28] [ 9.67553294e-10 -1.97683769e-09 5.72732056e-28] [-1.97683769e-09 9.67553294e-10 -2.80320832e-28] [ 1.97683769e-09 -9.67553294e-10 2.80320832e-28] [ 9.67553294e-10 1.97683769e-09 -5.72732056e-28] [-9.67553294e-10 -1.97683769e-09 5.72732056e-28] [-1.33607104e-09 -1.33607104e-09 1.58183313e-09] [ 1.33607104e-09 1.33607104e-09 1.58183313e-09] [ 1.33607104e-09 -1.33607104e-09 1.58183313e-09] [-1.33607104e-09 1.33607104e-09 1.58183313e-09] [ 1.33607104e-09 -1.33607104e-09 -1.58183313e-09] [-1.33607104e-09 1.33607104e-09 -1.58183313e-09] [-1.33607104e-09 -1.33607104e-09 -1.58183313e-09] [ 1.33607104e-09 1.33607104e-09 -1.58183313e-09] [ 7.54698895e-10 1.09030852e-09 1.68652948e-09] [-7.54698895e-10 -1.09030852e-09 1.68652948e-09] [-1.09030852e-09 7.54698895e-10 1.68652948e-09] [ 1.09030852e-09 -7.54698895e-10 1.68652948e-09] [-7.54698895e-10 1.09030852e-09 -1.68652948e-09] [ 7.54698895e-10 -1.09030852e-09 -1.68652948e-09] [ 1.09030852e-09 7.54698895e-10 -1.68652948e-09] [-1.09030852e-09 -7.54698895e-10 -1.68652948e-09] [-7.54698895e-10 -1.09030852e-09 -1.68652948e-09] [ 7.54698895e-10 1.09030852e-09 -1.68652948e-09] [ 1.09030852e-09 -7.54698895e-10 -1.68652948e-09] [-1.09030852e-09 7.54698895e-10 -1.68652948e-09] [ 7.54698895e-10 -1.09030852e-09 1.68652948e-09] [-7.54698895e-10 1.09030852e-09 1.68652948e-09] [-1.09030852e-09 -7.54698895e-10 1.68652948e-09] [ 1.09030852e-09 7.54698895e-10 1.68652948e-09]] stress = [1.42563949e-11 1.42563949e-11 5.69255464e-12 1.74057682e-27 1.27185744e-33 1.05910860e-49] energy per atom = -8.782460212494144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0