element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 15:17:58 -210.138663 0.267089 BFGS: 1 15:17:59 -210.145693 0.262441 BFGS: 2 15:17:59 -210.171795 0.225922 BFGS: 3 15:17:59 -210.176447 0.218053 BFGS: 4 15:18:00 -210.200745 0.176015 BFGS: 5 15:18:00 -210.219127 0.144147 BFGS: 6 15:18:00 -210.235801 0.150220 BFGS: 7 15:18:00 -210.252268 0.135534 BFGS: 8 15:18:00 -210.267830 0.126462 BFGS: 9 15:18:00 -210.279553 0.071996 BFGS: 10 15:18:00 -210.281909 0.023836 BFGS: 11 15:18:00 -210.282398 0.010973 BFGS: 12 15:18:00 -210.282462 0.005354 BFGS: 13 15:18:00 -210.282475 0.002187 BFGS: 14 15:18:00 -210.282479 0.000437 BFGS: 15 15:18:00 -210.282480 0.000070 BFGS: 16 15:18:00 -210.282480 0.000011 BFGS: 17 15:18:00 -210.282480 0.000001 BFGS: 18 15:18:01 -210.282480 0.000000 BFGS: 19 15:18:01 -210.282480 0.000000 BFGS: 20 15:18:01 -210.282480 0.000000 Minimization converged after 20 steps. Maximum force component: 2.828988921738339e-09 eV/Angstrom Maximum stress component: 4.455235528769816e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 1.51773405e-34 5.00000000e-01] [7.50000000e-01 1.51773405e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 5.69150268e-35] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [1.20302128e-35 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83853200e-01 6.83853200e-01 6.83853200e-01] [3.16146800e-01 3.16146800e-01 6.83853200e-01] [3.16146800e-01 6.83853200e-01 3.16146800e-01] [6.83853200e-01 3.16146800e-01 3.16146800e-01] [1.83853200e-01 1.83853200e-01 8.16146800e-01] [8.16146800e-01 8.16146800e-01 8.16146800e-01] [1.83853200e-01 8.16146800e-01 1.83853200e-01] [8.16146800e-01 1.83853200e-01 1.83853200e-01] [3.16146800e-01 3.16146800e-01 3.16146800e-01] [6.83853200e-01 6.83853200e-01 3.16146800e-01] [6.83853200e-01 3.16146800e-01 6.83853200e-01] [3.16146800e-01 6.83853200e-01 6.83853200e-01] [8.16146800e-01 8.16146800e-01 1.83853200e-01] [1.83853200e-01 1.83853200e-01 1.83853200e-01] [8.16146800e-01 1.83853200e-01 8.16146800e-01] [1.83853200e-01 8.16146800e-01 8.16146800e-01] [0.00000000e+00 3.07470204e-01 1.17229240e-01] [1.23825273e-36 6.92529796e-01 1.17229240e-01] [3.20934205e-37 3.07470204e-01 8.82770760e-01] [0.00000000e+00 6.92529796e-01 8.82770760e-01] [1.17229240e-01 0.00000000e+00 3.07470204e-01] [1.17229240e-01 0.00000000e+00 6.92529796e-01] [8.82770760e-01 0.00000000e+00 3.07470204e-01] [8.82770760e-01 0.00000000e+00 6.92529796e-01] [3.07470204e-01 1.17229240e-01 2.84575134e-35] [6.92529796e-01 1.17229240e-01 0.00000000e+00] [3.07470204e-01 8.82770760e-01 2.27660107e-34] [6.92529796e-01 8.82770760e-01 2.27660107e-34] [8.07470204e-01 5.00000000e-01 3.82770760e-01] [1.92529796e-01 5.00000000e-01 3.82770760e-01] [8.07470204e-01 5.00000000e-01 6.17229240e-01] [1.92529796e-01 5.00000000e-01 6.17229240e-01] [5.00000000e-01 6.17229240e-01 1.92529796e-01] [5.00000000e-01 6.17229240e-01 8.07470204e-01] [5.00000000e-01 3.82770760e-01 1.92529796e-01] [5.00000000e-01 3.82770760e-01 8.07470204e-01] [6.17229240e-01 8.07470204e-01 5.00000000e-01] [6.17229240e-01 1.92529796e-01 5.00000000e-01] [3.82770760e-01 8.07470204e-01 5.00000000e-01] [3.82770760e-01 1.92529796e-01 5.00000000e-01]] cellpar = Cell([[10.15160697628342, 1.917717864018763e-31, 4.577897273986618e-32], [1.9854754327927566e-32, 10.15160697628342, -5.334058895537701e-18], [-8.326850228990263e-33, -5.334058895537631e-18, 10.15160697628342]]) forces = [[-8.34188111e-32 -1.86284164e-49 3.54529947e-31] [-8.34188111e-32 1.66837622e-31 -2.99786353e-32] [ 2.94572677e-31 4.17094056e-32 -2.19157840e-50] [ 4.17094056e-32 2.50256433e-31 1.66837622e-31] [ 5.57215675e-64 3.02393190e-31 4.17094056e-32] [ 1.66837622e-31 -6.25641083e-32 2.29401731e-31] [-2.82898892e-09 -2.82898892e-09 -2.82898892e-09] [ 2.82898892e-09 2.82898892e-09 -2.82898892e-09] [ 2.82898892e-09 -2.82898892e-09 2.82898892e-09] [-2.82898892e-09 2.82898892e-09 2.82898892e-09] [-2.82898892e-09 -2.82898892e-09 2.82898892e-09] [ 2.82898892e-09 2.82898892e-09 2.82898892e-09] [-2.82898892e-09 2.82898892e-09 -2.82898892e-09] [ 2.82898892e-09 -2.82898892e-09 -2.82898892e-09] [ 2.82898892e-09 2.82898892e-09 2.82898892e-09] [-2.82898892e-09 -2.82898892e-09 2.82898892e-09] [-2.82898892e-09 2.82898892e-09 -2.82898892e-09] [ 2.82898892e-09 -2.82898892e-09 -2.82898892e-09] [ 2.82898892e-09 2.82898892e-09 -2.82898892e-09] [-2.82898892e-09 -2.82898892e-09 -2.82898892e-09] [ 2.82898892e-09 -2.82898892e-09 2.82898892e-09] [-2.82898892e-09 2.82898892e-09 2.82898892e-09] [-8.34188111e-32 1.47624945e-09 1.40111649e-09] [-1.72051298e-31 -1.47624945e-09 1.40111649e-09] [ 3.44102596e-31 1.47624945e-09 -1.40111649e-09] [ 2.50256433e-31 -1.47624945e-09 -1.40111649e-09] [ 1.40111649e-09 -7.75774143e-28 1.47624945e-09] [ 1.40111649e-09 7.75570810e-28 -1.47624945e-09] [-1.40111649e-09 -7.75570810e-28 1.47624945e-09] [-1.40111649e-09 7.75940981e-28 -1.47624945e-09] [ 1.47624945e-09 1.40111649e-09 -7.36280652e-28] [-1.47624945e-09 1.40111649e-09 -7.36301506e-28] [ 1.47624945e-09 -1.40111649e-09 7.36629968e-28] [-1.47624945e-09 -1.40111649e-09 7.36452703e-28] [ 1.47624945e-09 7.36369284e-28 -1.40111649e-09] [-1.47624945e-09 7.35868771e-28 -1.40111649e-09] [ 1.47624945e-09 -7.36035609e-28 1.40111649e-09] [-1.47624945e-09 -7.36369284e-28 1.40111649e-09] [-3.33675245e-31 1.40111649e-09 -1.47624945e-09] [-1.66837622e-31 1.40111649e-09 1.47624945e-09] [-3.33675245e-31 -1.40111649e-09 -1.47624945e-09] [ 3.33675245e-31 -1.40111649e-09 1.47624945e-09] [ 1.40111649e-09 1.47624945e-09 -7.75513459e-28] [ 1.40111649e-09 -1.47624945e-09 7.75346622e-28] [-1.40111649e-09 1.47624945e-09 -7.75513459e-28] [-1.40111649e-09 -1.47624945e-09 7.75346622e-28]] stress = [-4.45523553e-11 -4.45523553e-11 -4.45523553e-11 3.38779310e-27 1.59473896e-34 -2.05041184e-50] energy per atom = -4.571358250346063 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0