element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_199_2bc_c Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1728', '0.58143307', '0.82403591', '0.00554944', '0.90046439', '0.11216416', '0.86610193', '0.98215625', '0.096318836'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.58143307 0. 0.25 ] [0.82403591 0. 0.25 ] [0.50554944 0.40046439 0.61216416] [0.86610193 0.98215625 0.09631884]] spacegroup = 199 cell = [[10.1728, 0, 0], [0, 10.1728, 0], [0, 0, 10.1728]] ========================================= Step Time Energy fmax BFGS: 0 15:57:50 -98.502631 1.603390 BFGS: 1 15:57:50 -100.045033 1.240877 BFGS: 2 15:57:50 -101.589752 0.414338 BFGS: 3 15:57:50 -101.699217 0.330542 BFGS: 4 15:57:50 -101.775566 0.310798 BFGS: 5 15:57:50 -101.843473 0.143149 BFGS: 6 15:57:50 -101.857501 0.111575 BFGS: 7 15:57:50 -101.863118 0.102025 BFGS: 8 15:57:50 -101.869286 0.079782 BFGS: 9 15:57:50 -101.878640 0.083485 BFGS: 10 15:57:50 -101.886492 0.088953 BFGS: 11 15:57:50 -101.892850 0.093968 BFGS: 12 15:57:50 -101.899401 0.097704 BFGS: 13 15:57:50 -101.908301 0.100115 BFGS: 14 15:57:50 -101.917298 0.099107 BFGS: 15 15:57:50 -101.923435 0.094927 BFGS: 16 15:57:50 -101.927494 0.090124 BFGS: 17 15:57:50 -101.931563 0.084976 BFGS: 18 15:57:50 -101.935506 0.080606 BFGS: 19 15:57:50 -101.938154 0.078819 BFGS: 20 15:57:50 -101.939665 0.078907 BFGS: 21 15:57:50 -101.941266 0.079189 BFGS: 22 15:57:51 -101.944591 0.078700 BFGS: 23 15:57:51 -101.951457 0.082945 BFGS: 24 15:57:51 -101.958778 0.092512 BFGS: 25 15:57:51 -101.966655 0.093948 BFGS: 26 15:57:51 -101.974632 0.091607 BFGS: 27 15:57:51 -101.982217 0.084699 BFGS: 28 15:57:51 -101.989032 0.074899 BFGS: 29 15:57:51 -101.994853 0.063716 BFGS: 30 15:57:51 -101.999610 0.052780 BFGS: 31 15:57:51 -102.003394 0.043895 BFGS: 32 15:57:51 -102.006418 0.041359 BFGS: 33 15:57:51 -102.009173 0.046894 BFGS: 34 15:57:51 -102.012244 0.054676 BFGS: 35 15:57:51 -102.017154 0.062046 BFGS: 36 15:57:51 -102.021470 0.057910 BFGS: 37 15:57:51 -102.025088 0.048127 BFGS: 38 15:57:51 -102.027766 0.037016 BFGS: 39 15:57:51 -102.029217 0.017953 BFGS: 40 15:57:51 -102.029611 0.005339 BFGS: 41 15:57:51 -102.029657 0.002190 BFGS: 42 15:57:51 -102.029660 0.001537 BFGS: 43 15:57:51 -102.029661 0.001013 BFGS: 44 15:57:51 -102.029662 0.000437 BFGS: 45 15:57:52 -102.029662 0.000164 BFGS: 46 15:57:52 -102.029662 0.000032 BFGS: 47 15:57:52 -102.029662 0.000007 BFGS: 48 15:57:52 -102.029662 0.000002 BFGS: 49 15:57:52 -102.029662 0.000001 BFGS: 50 15:57:52 -102.029662 0.000000 BFGS: 51 15:57:52 -102.029662 0.000000 Minimization converged after 51 steps. Maximum force component: 8.13162788252973e-09 eV/Angstrom Maximum stress component: 6.552712022968801e-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 = [[5.81115301e-01 0.00000000e+00 2.50000000e-01] [9.18884699e-01 5.34395005e-34 7.50000000e-01] [4.18884699e-01 5.00000000e-01 2.50000000e-01] [8.11153013e-02 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.81115301e-01 0.00000000e+00] [7.50000000e-01 9.18884699e-01 1.28371516e-32] [2.50000000e-01 4.18884699e-01 5.00000000e-01] [7.50000000e-01 8.11153013e-02 5.00000000e-01] [0.00000000e+00 2.50000000e-01 5.81115301e-01] [1.22147114e-32 7.50000000e-01 9.18884699e-01] [5.00000000e-01 2.50000000e-01 4.18884699e-01] [5.00000000e-01 7.50000000e-01 8.11153013e-02] [8.30349599e-01 6.34780147e-33 2.50000000e-01] [6.69650401e-01 0.00000000e+00 7.50000000e-01] [1.69650401e-01 5.00000000e-01 2.50000000e-01] [3.30349599e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 8.30349599e-01 0.00000000e+00] [7.50000000e-01 6.69650401e-01 0.00000000e+00] [2.50000000e-01 1.69650401e-01 5.00000000e-01] [7.50000000e-01 3.30349599e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 8.30349599e-01] [0.00000000e+00 7.50000000e-01 6.69650401e-01] [5.00000000e-01 2.50000000e-01 1.69650401e-01] [5.00000000e-01 7.50000000e-01 3.30349599e-01] [5.04395341e-01 4.02538533e-01 5.97898792e-01] [9.95604659e-01 5.97461467e-01 9.78987924e-02] [4.95604659e-01 9.02538533e-01 9.02101208e-01] [4.39534135e-03 9.74614668e-02 4.02101208e-01] [5.97898792e-01 5.04395341e-01 4.02538533e-01] [9.78987924e-02 9.95604659e-01 5.97461467e-01] [9.02101208e-01 4.95604659e-01 9.02538533e-01] [4.02101208e-01 4.39534135e-03 9.74614668e-02] [4.02538533e-01 5.97898792e-01 5.04395341e-01] [5.97461467e-01 9.78987924e-02 9.95604659e-01] [9.02538533e-01 9.02101208e-01 4.95604659e-01] [9.74614668e-02 4.02101208e-01 4.39534135e-03] [4.39534135e-03 9.02538533e-01 9.78987924e-02] [4.95604659e-01 9.74614668e-02 5.97898792e-01] [9.95604659e-01 4.02538533e-01 4.02101208e-01] [5.04395341e-01 5.97461467e-01 9.02101208e-01] [9.78987924e-02 4.39534135e-03 9.02538533e-01] [5.97898792e-01 4.95604659e-01 9.74614668e-02] [4.02101208e-01 9.95604659e-01 4.02538533e-01] [9.02101208e-01 5.04395341e-01 5.97461467e-01] [9.02538533e-01 9.78987924e-02 4.39534135e-03] [9.74614668e-02 5.97898792e-01 4.95604659e-01] [4.02538533e-01 4.02101208e-01 9.95604659e-01] [5.97461467e-01 9.02101208e-01 5.04395341e-01] [8.67826942e-01 9.78524141e-01 1.00617463e-01] [6.32173058e-01 2.14758587e-02 6.00617463e-01] [1.32173058e-01 4.78524141e-01 3.99382537e-01] [3.67826942e-01 5.21475859e-01 8.99382537e-01] [1.00617463e-01 8.67826942e-01 9.78524141e-01] [6.00617463e-01 6.32173058e-01 2.14758587e-02] [3.99382537e-01 1.32173058e-01 4.78524141e-01] [8.99382537e-01 3.67826942e-01 5.21475859e-01] [9.78524141e-01 1.00617463e-01 8.67826942e-01] [2.14758587e-02 6.00617463e-01 6.32173058e-01] [4.78524141e-01 3.99382537e-01 1.32173058e-01] [5.21475859e-01 8.99382537e-01 3.67826942e-01] [3.67826942e-01 4.78524141e-01 6.00617463e-01] [1.32173058e-01 5.21475859e-01 1.00617463e-01] [6.32173058e-01 9.78524141e-01 8.99382537e-01] [8.67826942e-01 2.14758587e-02 3.99382537e-01] [6.00617463e-01 3.67826942e-01 4.78524141e-01] [1.00617463e-01 1.32173058e-01 5.21475859e-01] [8.99382537e-01 6.32173058e-01 9.78524141e-01] [3.99382537e-01 8.67826942e-01 2.14758587e-02] [4.78524141e-01 6.00617463e-01 3.67826942e-01] [5.21475859e-01 1.00617463e-01 1.32173058e-01] [9.78524141e-01 8.99382537e-01 6.32173058e-01] [2.14758587e-02 3.99382537e-01 8.67826942e-01]] cellpar = Cell([10.29785811007718, 10.29785811007718, 10.29785811007718]) forces = [[ 5.69491954e-09 1.00486963e-31 9.51981758e-32] [-5.69491954e-09 8.46206007e-32 0.00000000e+00] [-5.69491954e-09 4.23103004e-32 1.21642114e-31] [ 5.69491954e-09 -4.23103004e-32 -1.69241201e-31] [ 1.69241201e-31 5.69491954e-09 8.46206007e-32] [ 0.00000000e+00 -5.69491954e-09 -8.46206007e-32] [ 1.69241201e-31 -5.69491954e-09 8.46206007e-32] [ 5.07723604e-31 5.69491954e-09 -4.23103004e-32] [ 8.46206007e-32 1.69241201e-31 5.69491954e-09] [-1.05775751e-31 -3.38482403e-31 -5.69491954e-09] [ 8.46206007e-32 1.69241201e-31 -5.69491954e-09] [-6.34654506e-32 5.07723604e-31 5.69491954e-09] [ 3.44826085e-09 4.23103004e-32 -3.38482403e-31] [-3.44826085e-09 0.00000000e+00 0.00000000e+00] [-3.44826085e-09 2.11551502e-32 -3.38482403e-31] [ 3.44826085e-09 -4.23103004e-32 1.69241201e-31] [-1.69241201e-31 3.44826085e-09 4.23103004e-32] [ 0.00000000e+00 -3.44826085e-09 0.00000000e+00] [-1.69241201e-31 -3.44826085e-09 2.11551502e-32] [ 3.38482403e-31 3.44826085e-09 -4.23103004e-32] [ 4.23103004e-32 -1.69241201e-31 3.44826085e-09] [ 0.00000000e+00 0.00000000e+00 -3.44826085e-09] [-1.85107564e-32 -1.69241201e-31 -3.44826085e-09] [-4.23103004e-32 3.38482403e-31 3.44826085e-09] [ 4.94167950e-09 -7.01636967e-09 -1.63390591e-09] [-4.94167950e-09 7.01636967e-09 -1.63390591e-09] [-4.94167950e-09 -7.01636967e-09 1.63390591e-09] [ 4.94167950e-09 7.01636967e-09 1.63390591e-09] [-1.63390591e-09 4.94167950e-09 -7.01636967e-09] [-1.63390591e-09 -4.94167950e-09 7.01636967e-09] [ 1.63390591e-09 -4.94167950e-09 -7.01636967e-09] [ 1.63390591e-09 4.94167950e-09 7.01636967e-09] [-7.01636967e-09 -1.63390591e-09 4.94167950e-09] [ 7.01636967e-09 -1.63390591e-09 -4.94167950e-09] [-7.01636967e-09 1.63390591e-09 -4.94167950e-09] [ 7.01636967e-09 1.63390591e-09 4.94167950e-09] [ 4.94167950e-09 -7.01636967e-09 -1.63390591e-09] [-4.94167950e-09 7.01636967e-09 -1.63390591e-09] [-4.94167950e-09 -7.01636967e-09 1.63390591e-09] [ 4.94167950e-09 7.01636967e-09 1.63390591e-09] [-1.63390591e-09 4.94167950e-09 -7.01636967e-09] [-1.63390591e-09 -4.94167950e-09 7.01636967e-09] [ 1.63390591e-09 -4.94167950e-09 -7.01636967e-09] [ 1.63390591e-09 4.94167950e-09 7.01636967e-09] [-7.01636967e-09 -1.63390591e-09 4.94167950e-09] [ 7.01636967e-09 -1.63390591e-09 -4.94167950e-09] [-7.01636967e-09 1.63390591e-09 -4.94167950e-09] [ 7.01636967e-09 1.63390591e-09 4.94167950e-09] [ 4.19217328e-09 8.13162788e-09 -1.83948150e-09] [-4.19217328e-09 -8.13162788e-09 -1.83948150e-09] [-4.19217328e-09 8.13162788e-09 1.83948150e-09] [ 4.19217328e-09 -8.13162788e-09 1.83948150e-09] [-1.83948150e-09 4.19217328e-09 8.13162788e-09] [-1.83948150e-09 -4.19217328e-09 -8.13162788e-09] [ 1.83948150e-09 -4.19217328e-09 8.13162788e-09] [ 1.83948150e-09 4.19217328e-09 -8.13162788e-09] [ 8.13162788e-09 -1.83948150e-09 4.19217328e-09] [-8.13162788e-09 -1.83948150e-09 -4.19217328e-09] [ 8.13162788e-09 1.83948150e-09 -4.19217328e-09] [-8.13162788e-09 1.83948150e-09 4.19217328e-09] [ 4.19217328e-09 8.13162788e-09 -1.83948150e-09] [-4.19217328e-09 -8.13162788e-09 -1.83948150e-09] [-4.19217328e-09 8.13162788e-09 1.83948150e-09] [ 4.19217328e-09 -8.13162788e-09 1.83948150e-09] [-1.83948150e-09 4.19217328e-09 8.13162788e-09] [-1.83948150e-09 -4.19217328e-09 -8.13162788e-09] [ 1.83948150e-09 -4.19217328e-09 8.13162788e-09] [ 1.83948150e-09 4.19217328e-09 -8.13162788e-09] [ 8.13162788e-09 -1.83948150e-09 4.19217328e-09] [-8.13162788e-09 -1.83948150e-09 -4.19217328e-09] [ 8.13162788e-09 1.83948150e-09 -4.19217328e-09] [-8.13162788e-09 1.83948150e-09 4.19217328e-09]] stress = [6.55271202e-11 6.55271202e-11 6.55271202e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.4170786379478404 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0