element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP12_33_2a_a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.097', '1.3947224', '1.0023936', '0.9872638', '0.45381962', '0.29653077', '0.84060886', '0.79860566', '0.45389665', '0.95649465', '0.37519346', '0.99958257'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.9872638 0.45381962 0.29653077] [0.84060886 0.79860566 0.45389665] [0.95649465 0.37519346 0.99958257]] spacegroup = 33 cell = [[5.097, 0, 0], [0, 7.1089, 0], [0, 0, 5.1092]] ========================================= Step Time Energy fmax BFGS: 0 10:53:53 -108.547183 0.760813 BFGS: 1 10:53:53 -108.578824 0.667436 BFGS: 2 10:53:53 -108.639208 0.331666 BFGS: 3 10:53:53 -108.651986 0.330303 BFGS: 4 10:53:53 -108.693875 0.365603 BFGS: 5 10:53:53 -108.734166 0.462053 BFGS: 6 10:53:53 -108.775035 0.525803 BFGS: 7 10:53:53 -108.817900 0.550102 BFGS: 8 10:53:53 -108.860580 0.543571 BFGS: 9 10:53:53 -108.901504 0.543282 BFGS: 10 10:53:53 -108.939936 0.527336 BFGS: 11 10:53:53 -108.975002 0.498270 BFGS: 12 10:53:53 -109.006311 0.455984 BFGS: 13 10:53:53 -109.033729 0.445063 BFGS: 14 10:53:53 -109.058200 0.482203 BFGS: 15 10:53:53 -109.081396 0.506233 BFGS: 16 10:53:53 -109.104345 0.521470 BFGS: 17 10:53:53 -109.128226 0.523741 BFGS: 18 10:53:53 -109.154369 0.511243 BFGS: 19 10:53:53 -109.182416 0.487810 BFGS: 20 10:53:53 -109.212453 0.458027 BFGS: 21 10:53:53 -109.243551 0.468556 BFGS: 22 10:53:53 -109.274304 0.453782 BFGS: 23 10:53:53 -109.304191 0.413846 BFGS: 24 10:53:53 -109.327970 0.346093 BFGS: 25 10:53:53 -109.338625 0.275725 BFGS: 26 10:53:53 -109.346645 0.213764 BFGS: 27 10:53:53 -109.355192 0.303183 BFGS: 28 10:53:53 -109.362693 0.339603 BFGS: 29 10:53:53 -109.371805 0.324987 BFGS: 30 10:53:53 -109.379971 0.259106 BFGS: 31 10:53:53 -109.386655 0.163244 BFGS: 32 10:53:53 -109.393859 0.181484 BFGS: 33 10:53:53 -109.401300 0.239879 BFGS: 34 10:53:53 -109.410839 0.233185 BFGS: 35 10:53:53 -109.417890 0.139008 BFGS: 36 10:53:53 -109.420362 0.043167 BFGS: 37 10:53:53 -109.420884 0.027599 BFGS: 38 10:53:53 -109.421018 0.020421 BFGS: 39 10:53:53 -109.421086 0.013122 BFGS: 40 10:53:54 -109.421113 0.005391 BFGS: 41 10:53:54 -109.421120 0.003115 BFGS: 42 10:53:54 -109.421122 0.001235 BFGS: 43 10:53:54 -109.421122 0.000421 BFGS: 44 10:53:54 -109.421122 0.000224 BFGS: 45 10:53:54 -109.421122 0.000210 BFGS: 46 10:53:54 -109.421122 0.000228 BFGS: 47 10:53:54 -109.421122 0.000237 BFGS: 48 10:53:54 -109.421122 0.000228 BFGS: 49 10:53:54 -109.421122 0.000222 BFGS: 50 10:53:54 -109.421122 0.000200 BFGS: 51 10:53:54 -109.421122 0.000090 BFGS: 52 10:53:54 -109.421122 0.000016 BFGS: 53 10:53:54 -109.421122 0.000001 BFGS: 54 10:53:54 -109.421122 0.000000 BFGS: 55 10:53:54 -109.421122 0.000000 BFGS: 56 10:53:54 -109.421122 0.000000 BFGS: 57 10:53:54 -109.421122 0.000000 BFGS: 58 10:53:54 -109.421122 0.000000 Minimization converged after 58 steps. Maximum force component: 5.660258386996908e-09 eV/Angstrom Maximum stress component: 1.071420911684489e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.96594872 0.42510936 0.32217278] [0.03405128 0.57489064 0.82217278] [0.46594872 0.07489064 0.32217278] [0.53405128 0.92510936 0.82217278] [0.88117835 0.82516009 0.4283175 ] [0.11882165 0.17483991 0.9283175 ] [0.38117835 0.67483991 0.4283175 ] [0.61882165 0.32516009 0.9283175 ] [0.9276695 0.37551102 0.99951971] [0.0723305 0.62448898 0.49951971] [0.4276695 0.12448898 0.99951971] [0.5723305 0.87551102 0.49951971]] cellpar = Cell([4.945768813644842, 6.235960684274553, 4.839125604270332]) forces = [[ 1.66925347e-09 3.57453200e-09 5.64088838e-09] [-1.66925347e-09 -3.57453200e-09 5.64088838e-09] [ 1.66925347e-09 -3.57453200e-09 5.64088838e-09] [-1.66925347e-09 3.57453200e-09 5.64088838e-09] [-1.49027157e-09 6.78566184e-10 1.93694019e-11] [ 1.49027157e-09 -6.78566184e-10 1.93694019e-11] [-1.49027157e-09 -6.78566184e-10 1.93694019e-11] [ 1.49027157e-09 6.78566184e-10 1.93694019e-11] [-8.84351347e-10 1.95608690e-09 -5.66025839e-09] [ 8.84351347e-10 -1.95608690e-09 -5.66025839e-09] [-8.84351347e-10 -1.95608690e-09 -5.66025839e-09] [ 8.84351347e-10 1.95608690e-09 -5.66025839e-09]] stress = [ 6.32088627e-11 6.73597340e-11 -1.07142091e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.118426825151223 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0