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 15:23:57 -111.749735 0.2231 BFGS: 1 15:23:58 -111.761582 0.2197 BFGS: 2 15:23:58 -111.831057 0.1775 BFGS: 3 15:23:58 -111.832730 0.1762 BFGS: 4 15:23:58 -111.855115 0.1648 BFGS: 5 15:23:58 -111.877071 0.1554 BFGS: 6 15:23:58 -111.899097 0.1472 BFGS: 7 15:23:58 -111.921179 0.1398 BFGS: 8 15:23:59 -111.943199 0.1328 BFGS: 9 15:23:59 -111.965023 0.1263 BFGS: 10 15:23:59 -111.986513 0.1200 BFGS: 11 15:23:59 -112.007544 0.1139 BFGS: 12 15:24:00 -112.028002 0.1080 BFGS: 13 15:24:00 -112.047790 0.1023 BFGS: 14 15:24:00 -112.066823 0.0966 BFGS: 15 15:24:00 -112.085030 0.0910 BFGS: 16 15:24:00 -112.102352 0.0854 BFGS: 17 15:24:00 -112.118741 0.0798 BFGS: 18 15:24:01 -112.134156 0.0743 BFGS: 19 15:24:01 -112.148565 0.0688 BFGS: 20 15:24:01 -112.161938 0.0632 BFGS: 21 15:24:01 -112.174251 0.0577 BFGS: 22 15:24:02 -112.185485 0.0521 BFGS: 23 15:24:02 -112.195621 0.0465 BFGS: 24 15:24:02 -112.204642 0.0409 BFGS: 25 15:24:02 -112.212533 0.0353 BFGS: 26 15:24:02 -112.219281 0.0296 BFGS: 27 15:24:03 -112.224871 0.0239 BFGS: 28 15:24:03 -112.229291 0.0182 BFGS: 29 15:24:03 -112.232528 0.0124 BFGS: 30 15:24:03 -112.234569 0.0066 BFGS: 31 15:24:03 -112.235398 0.0011 BFGS: 32 15:24:03 -112.235418 0.0002 BFGS: 33 15:24:04 -112.235418 0.0001 BFGS: 34 15:24:04 -112.235418 0.0000 Minimization converged after 34 steps. Maximum force component: 1.1443591742477596e-09 eV/Angstrom Maximum stress component: 3.278064178648552e-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, 3.2515161606418513e-32, -4.941905586833285e-32], [5.535086277613935e-32, 10.017218428781305, 3.722928348091243e-18], [3.950164341418991e-32, 3.7229283480911205e-18, 10.017218428781305]]) forces = [[ 1.15111684e-31 1.14435917e-09 -1.14435917e-09] [ 2.46943500e-31 -1.14435917e-09 -1.14435917e-09] [ 5.14465625e-32 1.14435917e-09 1.14435917e-09] [-7.81987750e-31 -1.14435917e-09 1.14435917e-09] [-1.14435917e-09 4.25880615e-28 1.14435917e-09] [-1.14435917e-09 -4.24964866e-28 -1.14435917e-09] [ 1.14435917e-09 4.25474187e-28 1.14435917e-09] [ 1.14435917e-09 -4.25695408e-28 -1.14435917e-09] [ 1.14435917e-09 -1.14435917e-09 -4.24645898e-28] [-1.14435917e-09 -1.14435917e-09 -4.25036892e-28] [ 1.14435917e-09 1.14435917e-09 4.25139785e-28] [-1.14435917e-09 1.14435917e-09 4.24975156e-28] [ 1.14435917e-09 4.24398954e-28 1.14435917e-09] [-1.14435917e-09 4.25386728e-28 1.14435917e-09] [ 1.14435917e-09 -4.25962930e-28 -1.14435917e-09] [-1.14435917e-09 -4.25736565e-28 -1.14435917e-09] [-1.23471750e-30 -1.14435917e-09 -1.14435917e-09] [-7.40830500e-31 -1.14435917e-09 1.14435917e-09] [ 3.49836625e-31 1.14435917e-09 -1.14435917e-09] [-8.64302250e-31 1.14435917e-09 1.14435917e-09] [-1.14435917e-09 1.14435917e-09 4.24625319e-28] [-1.14435917e-09 -1.14435917e-09 -4.25551357e-28] [ 1.14435917e-09 1.14435917e-09 4.24450401e-28] [ 1.14435917e-09 -1.14435917e-09 -4.24645898e-28] [ 4.63019062e-31 -1.14435917e-09 1.14435917e-09] [ 1.64629000e-31 1.14435917e-09 1.14435917e-09] [-4.11572500e-32 -1.14435917e-09 -1.14435917e-09] [-4.11572500e-32 1.14435917e-09 -1.14435917e-09] [ 1.14435917e-09 -4.24975156e-28 -1.14435917e-09] [ 1.14435917e-09 4.25304414e-28 1.14435917e-09] [-1.14435917e-09 -4.25551357e-28 -1.14435917e-09] [-1.14435917e-09 4.25458753e-28 1.14435917e-09] [-1.14435917e-09 1.14435917e-09 4.25510200e-28] [ 1.14435917e-09 1.14435917e-09 4.25613093e-28] [-1.14435917e-09 -1.14435917e-09 -4.25880615e-28] [ 1.14435917e-09 -1.14435917e-09 -4.25492194e-28] [-2.46943500e-31 -1.14435917e-09 1.14435917e-09] [ 6.17358750e-32 1.14435917e-09 1.14435917e-09] [ 1.23471750e-31 -1.14435917e-09 -1.14435917e-09] [-7.51119812e-31 1.14435917e-09 -1.14435917e-09] [ 1.14435917e-09 -4.25551357e-28 -1.14435917e-09] [ 1.14435917e-09 4.25633672e-28 1.14435917e-09] [-1.14435917e-09 -4.25715986e-28 -1.14435917e-09] [-1.14435917e-09 4.25119206e-28 1.14435917e-09] [-1.14435917e-09 1.14435917e-09 4.24769369e-28] [ 1.14435917e-09 1.14435917e-09 4.25571936e-28] [-1.14435917e-09 -1.14435917e-09 -4.24933998e-28] [ 1.14435917e-09 -1.14435917e-09 -4.25469043e-28] [ 4.93887000e-31 4.11572500e-32 8.23145000e-32] [-5.65912187e-32 -3.29258000e-31 3.70415250e-31] [-4.11572500e-32 2.67522125e-31 3.08679375e-31] [ 1.23471750e-31 -3.90993875e-31 1.64629000e-31] [-6.66720548e-64 -2.67522125e-31 2.05786250e-31] [ 4.52729750e-31 8.23145000e-32 -3.29258000e-31] [ 8.23145000e-32 1.44050375e-31 -1.02893125e-31] [ 1.23471750e-31 3.29258000e-31 -4.57874406e-31] [-2.57232812e-31 -1.64629000e-31 8.23145000e-32] [-1.81157307e-63 -4.01283187e-31 1.02893125e-31] [ 2.72666781e-31 3.70415250e-31 1.56912016e-31] [-5.76201500e-31 3.54981281e-31 9.05459500e-31] [-3.29258000e-31 -2.05786250e-31 -2.05786250e-31] [-2.79412714e-63 -5.35044250e-31 4.11572500e-32] [-1.23471750e-31 4.52729750e-31 4.11572500e-32] [ 2.37035545e-63 1.64629000e-31 3.70415250e-31] [-4.11572500e-32 2.88100750e-31 -3.70415250e-31] [-8.23145000e-32 7.81987750e-31 -1.29902570e-31] [ 8.23145000e-32 -8.23145000e-32 -3.05924232e-50] [-1.64629000e-31 -3.29258000e-31 -3.29258000e-31] [ 5.55622875e-31 -1.64629000e-31 -1.64629000e-31] [-2.46943500e-31 -3.29258000e-31 2.05786250e-31] [-2.57232812e-31 4.11572500e-32 -2.36332646e-31] [-7.71698437e-32 1.44050375e-31 -1.85207625e-31]] stress = [-3.27806418e-10 -3.27806418e-10 -3.27806418e-10 -6.07586807e-27 2.04726905e-35 2.95128444e-52] energy per atom = -1.5588252459233265 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0