element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_230_g_d Parameter names: ['a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.224', '0.71763534'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.125 0.71763534 0.53236466] [0.375 0. 0.25 ]] spacegroup = 230 cell = [[10.224, 0, 0], [0, 10.224, 0], [0, 0, 10.224]] ========================================= Step Time Energy fmax BFGS: 0 16:24:02 -111.749735 0.223091 BFGS: 1 16:24:02 -111.761582 0.219667 BFGS: 2 16:24:02 -111.831057 0.177481 BFGS: 3 16:24:02 -111.832730 0.176238 BFGS: 4 16:24:02 -111.855115 0.164799 BFGS: 5 16:24:02 -111.877071 0.155436 BFGS: 6 16:24:02 -111.899097 0.147230 BFGS: 7 16:24:02 -111.921179 0.139766 BFGS: 8 16:24:02 -111.943199 0.132822 BFGS: 9 16:24:02 -111.965023 0.126261 BFGS: 10 16:24:02 -111.986513 0.119987 BFGS: 11 16:24:02 -112.007544 0.113931 BFGS: 12 16:24:02 -112.028002 0.108039 BFGS: 13 16:24:02 -112.047790 0.102269 BFGS: 14 16:24:02 -112.066823 0.096589 BFGS: 15 16:24:02 -112.085030 0.090971 BFGS: 16 16:24:02 -112.102352 0.085395 BFGS: 17 16:24:02 -112.118741 0.079845 BFGS: 18 16:24:02 -112.134156 0.074307 BFGS: 19 16:24:02 -112.148565 0.068771 BFGS: 20 16:24:02 -112.161938 0.063229 BFGS: 21 16:24:02 -112.174251 0.057675 BFGS: 22 16:24:02 -112.185485 0.052103 BFGS: 23 16:24:02 -112.195621 0.046511 BFGS: 24 16:24:03 -112.204642 0.040895 BFGS: 25 16:24:03 -112.212533 0.035254 BFGS: 26 16:24:03 -112.219281 0.029585 BFGS: 27 16:24:03 -112.224871 0.023889 BFGS: 28 16:24:03 -112.229291 0.018166 BFGS: 29 16:24:03 -112.232528 0.012416 BFGS: 30 16:24:03 -112.234569 0.006645 BFGS: 31 16:24:03 -112.235398 0.001085 BFGS: 32 16:24:03 -112.235418 0.000212 BFGS: 33 16:24:03 -112.235418 0.000149 BFGS: 34 16:24:03 -112.235418 0.000000 Minimization converged after 34 steps. Maximum force component: 1.1443614062044218e-09 eV/Angstrom Maximum stress component: 3.278064646328484e-10 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 = [[1.25000000e-01 7.18207027e-01 5.31792973e-01] [3.75000000e-01 2.81792973e-01 3.17929734e-02] [8.75000000e-01 2.18207027e-01 9.68207027e-01] [6.25000000e-01 7.81792973e-01 4.68207027e-01] [5.31792973e-01 1.25000000e-01 7.18207027e-01] [3.17929734e-02 3.75000000e-01 2.81792973e-01] [9.68207027e-01 8.75000000e-01 2.18207027e-01] [4.68207027e-01 6.25000000e-01 7.81792973e-01] [7.18207027e-01 5.31792973e-01 1.25000000e-01] [2.81792973e-01 3.17929734e-02 3.75000000e-01] [2.18207027e-01 9.68207027e-01 8.75000000e-01] [7.81792973e-01 4.68207027e-01 6.25000000e-01] [4.68207027e-01 3.75000000e-01 7.18207027e-01] [3.17929734e-02 6.25000000e-01 2.18207027e-01] [9.68207027e-01 1.25000000e-01 2.81792973e-01] [5.31792973e-01 8.75000000e-01 7.81792973e-01] [8.75000000e-01 7.81792973e-01 5.31792973e-01] [1.25000000e-01 2.81792973e-01 9.68207027e-01] [6.25000000e-01 2.18207027e-01 3.17929734e-02] [3.75000000e-01 7.18207027e-01 4.68207027e-01] [2.81792973e-01 9.68207027e-01 1.25000000e-01] [7.81792973e-01 5.31792973e-01 8.75000000e-01] [7.18207027e-01 4.68207027e-01 3.75000000e-01] [2.18207027e-01 3.17929734e-02 6.25000000e-01] [8.75000000e-01 2.81792973e-01 4.68207027e-01] [6.25000000e-01 7.18207027e-01 9.68207027e-01] [1.25000000e-01 7.81792973e-01 3.17929734e-02] [3.75000000e-01 2.18207027e-01 5.31792973e-01] [4.68207027e-01 8.75000000e-01 2.81792973e-01] [9.68207027e-01 6.25000000e-01 7.18207027e-01] [3.17929734e-02 1.25000000e-01 7.81792973e-01] [5.31792973e-01 3.75000000e-01 2.18207027e-01] [2.81792973e-01 4.68207027e-01 8.75000000e-01] [7.18207027e-01 9.68207027e-01 6.25000000e-01] [7.81792973e-01 3.17929734e-02 1.25000000e-01] [2.18207027e-01 5.31792973e-01 3.75000000e-01] [3.75000000e-01 7.81792973e-01 9.68207027e-01] [1.25000000e-01 2.18207027e-01 4.68207027e-01] [6.25000000e-01 2.81792973e-01 5.31792973e-01] [8.75000000e-01 7.18207027e-01 3.17929734e-02] [9.68207027e-01 3.75000000e-01 7.81792973e-01] [4.68207027e-01 1.25000000e-01 2.18207027e-01] [5.31792973e-01 6.25000000e-01 2.81792973e-01] [3.17929734e-02 8.75000000e-01 7.18207027e-01] [7.81792973e-01 9.68207027e-01 3.75000000e-01] [2.18207027e-01 4.68207027e-01 1.25000000e-01] [2.81792973e-01 5.31792973e-01 6.25000000e-01] [7.18207027e-01 3.17929734e-02 8.75000000e-01] [3.75000000e-01 1.00000000e+00 2.50000000e-01] [1.25000000e-01 1.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 8.68719112e-17] [7.50000000e-01 1.25000000e-01 8.68719112e-17] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 6.25000000e-01 1.73743822e-16] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 1.73743822e-16] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 1.00000000e+00 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [1.00000000e+00 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[10.017218428781305, 5.538685979458091e-32, -3.342049511384941e-32], [2.9174617092272083e-33, 10.017218428781305, 1.998625743876323e-18], [3.346587053285758e-32, 1.9986257438762427e-18, 10.017218428781305]]) forces = [[ 4.11572500e-32 1.14436141e-09 -1.14436141e-09] [ 8.23145000e-32 -1.14436141e-09 -1.14436141e-09] [-8.18000343e-31 1.14436141e-09 1.14436141e-09] [ 2.05786250e-31 -1.14436141e-09 1.14436141e-09] [-1.14436141e-09 2.28363040e-28 1.14436141e-09] [-1.14436141e-09 -2.27951467e-28 -1.14436141e-09] [ 1.14436141e-09 2.27827995e-28 1.14436141e-09] [ 1.14436141e-09 -2.28455643e-28 -1.14436141e-09] [ 1.14436141e-09 -1.14436141e-09 -2.28404197e-28] [-1.14436141e-09 -1.14436141e-09 -2.27889731e-28] [ 1.14436141e-09 1.14436141e-09 2.28116096e-28] [-1.14436141e-09 1.14436141e-09 2.28239568e-28] [ 1.14436141e-09 2.28033782e-28 1.14436141e-09] [-1.14436141e-09 2.28321882e-28 1.14436141e-09] [ 1.14436141e-09 -2.28486511e-28 -1.14436141e-09] [-1.14436141e-09 -2.28841493e-28 -1.14436141e-09] [-6.58516000e-31 -1.14436141e-09 -1.14436141e-09] [ 8.23145000e-32 -1.14436141e-09 1.14436141e-09] [-3.48983306e-42 1.14436141e-09 -1.14436141e-09] [-1.64629000e-31 1.14436141e-09 1.14436141e-09] [-1.14436141e-09 1.14436141e-09 2.28527669e-28] [-1.14436141e-09 -1.14436141e-09 -2.28815769e-28] [ 1.14436141e-09 1.14436141e-09 2.27992624e-28] [ 1.14436141e-09 -1.14436141e-09 -2.28116096e-28] [ 2.88100750e-31 -1.14436141e-09 1.14436141e-09] [-2.05786250e-31 1.14436141e-09 1.14436141e-09] [-4.11572500e-31 -1.14436141e-09 -1.14436141e-09] [ 1.64629000e-31 1.14436141e-09 -1.14436141e-09] [ 1.14436141e-09 -2.28409341e-28 -1.14436141e-09] [ 1.14436141e-09 2.28749532e-28 1.14436141e-09] [-1.14436141e-09 -2.28980398e-28 -1.14436141e-09] [-1.14436141e-09 2.28692298e-28 1.14436141e-09] [-1.14436141e-09 1.14436141e-09 2.28568826e-28] [ 1.14436141e-09 1.14436141e-09 2.27992624e-28] [-1.14436141e-09 -1.14436141e-09 -2.28383618e-28] [ 1.14436141e-09 -1.14436141e-09 -2.28074939e-28] [-3.29258000e-31 -1.14436141e-09 1.14436141e-09] [ 1.64629000e-31 1.14436141e-09 1.14436141e-09] [-7.40830500e-31 -1.14436141e-09 -1.14436141e-09] [-5.14465625e-31 1.14436141e-09 -1.14436141e-09] [ 1.14436141e-09 -2.29145027e-28 -1.14436141e-09] [ 1.14436141e-09 2.27951467e-28 1.14436141e-09] [-1.14436141e-09 -2.28361753e-28 -1.14436141e-09] [-1.14436141e-09 2.27910310e-28 1.14436141e-09] [-1.14436141e-09 1.14436141e-09 2.28383618e-28] [ 1.14436141e-09 1.14436141e-09 2.28507090e-28] [-1.14436141e-09 -1.14436141e-09 -2.28486511e-28] [ 1.14436141e-09 -1.14436141e-09 -2.28198411e-28] [-1.04436522e-30 -5.14465625e-32 5.14465625e-31] [ 4.52729750e-31 2.36654187e-31 -8.23145000e-32] [-3.08679375e-31 6.17358750e-32 1.23174821e-50] [-5.91603191e-64 3.29258000e-31 -2.05786250e-31] [ 2.46943500e-31 -8.23145000e-31 -6.17358750e-32] [-6.17358750e-32 -2.05786250e-32 1.85207625e-31] [-8.23145000e-32 3.29258000e-31 6.04497109e-32] [-1.23471750e-31 -9.87774000e-31 2.05786250e-31] [ 3.08679375e-31 3.29258000e-31 -8.23145000e-32] [ 2.46943500e-31 -8.23145000e-32 8.23145000e-32] [ 6.17358750e-32 3.29258000e-31 4.11572500e-31] [ 4.32151125e-31 -5.76201500e-31 -9.67195375e-31] [ 4.11572500e-32 3.29258000e-31 3.29258000e-31] [ 2.05786250e-31 -6.58516000e-31 4.88742344e-32] [ 3.29258000e-31 3.29258000e-31 -4.11572500e-32] [-5.76201500e-31 -3.08679375e-31 2.26364875e-31] [-2.46943500e-31 4.52729750e-31 1.64629000e-31] [-1.64629000e-31 -2.05786250e-32 2.88100750e-31] [ 8.54012937e-31 3.70415250e-31 -1.23471750e-31] [ 1.64629000e-31 -3.96138531e-31 4.11572500e-32] [ 2.05786250e-31 3.29258000e-31 3.08679375e-31] [-1.23471750e-31 -1.02893125e-31 -2.88100750e-31] [-3.49836625e-31 8.74591562e-32 -8.23145000e-32] [ 4.63019062e-32 4.11572500e-32 -7.40830500e-31]] stress = [-3.27806465e-10 -3.27806465e-10 -3.27806465e-10 1.93230748e-29 6.90953305e-35 -1.15873166e-54] energy per atom = -1.5588252459233258 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0