element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:18:30 -71.902234 0.5043 BFGS: 1 16:18:30 -71.925368 0.3104 BFGS: 2 16:18:30 -71.942265 0.1244 BFGS: 3 16:18:30 -71.944062 0.1226 BFGS: 4 16:18:30 -71.949002 0.1041 BFGS: 5 16:18:30 -71.950034 0.0963 BFGS: 6 16:18:30 -71.951546 0.0818 BFGS: 7 16:18:30 -71.952764 0.0669 BFGS: 8 16:18:30 -71.954006 0.0629 BFGS: 9 16:18:30 -71.954889 0.0508 BFGS: 10 16:18:30 -71.955787 0.0513 BFGS: 11 16:18:30 -71.956655 0.0611 BFGS: 12 16:18:30 -71.957338 0.0545 BFGS: 13 16:18:30 -71.957762 0.0516 BFGS: 14 16:18:30 -71.958063 0.0476 BFGS: 15 16:18:30 -71.958310 0.0432 BFGS: 16 16:18:30 -71.958496 0.0389 BFGS: 17 16:18:30 -71.958619 0.0351 BFGS: 18 16:18:30 -71.958716 0.0311 BFGS: 19 16:18:30 -71.958822 0.0255 BFGS: 20 16:18:30 -71.958949 0.0323 BFGS: 21 16:18:30 -71.959071 0.0296 BFGS: 22 16:18:30 -71.959149 0.0159 BFGS: 23 16:18:30 -71.959183 0.0095 BFGS: 24 16:18:30 -71.959198 0.0064 BFGS: 25 16:18:30 -71.959208 0.0059 BFGS: 26 16:18:30 -71.959216 0.0056 BFGS: 27 16:18:30 -71.959220 0.0050 BFGS: 28 16:18:30 -71.959222 0.0047 BFGS: 29 16:18:30 -71.959224 0.0044 BFGS: 30 16:18:30 -71.959227 0.0049 BFGS: 31 16:18:30 -71.959235 0.0070 BFGS: 32 16:18:30 -71.959246 0.0075 BFGS: 33 16:18:30 -71.959255 0.0049 BFGS: 34 16:18:30 -71.959258 0.0015 BFGS: 35 16:18:30 -71.959259 0.0004 BFGS: 36 16:18:30 -71.959259 0.0004 BFGS: 37 16:18:30 -71.959259 0.0004 BFGS: 38 16:18:30 -71.959259 0.0005 BFGS: 39 16:18:30 -71.959259 0.0005 BFGS: 40 16:18:30 -71.959259 0.0005 BFGS: 41 16:18:30 -71.959259 0.0006 BFGS: 42 16:18:30 -71.959259 0.0005 BFGS: 43 16:18:30 -71.959259 0.0002 BFGS: 44 16:18:30 -71.959259 0.0000 BFGS: 45 16:18:30 -71.959259 0.0000 BFGS: 46 16:18:30 -71.959259 0.0000 BFGS: 47 16:18:30 -71.959259 0.0000 BFGS: 48 16:18:30 -71.959259 0.0000 BFGS: 49 16:18:30 -71.959259 0.0000 BFGS: 50 16:18:30 -71.959259 0.0000 BFGS: 51 16:18:30 -71.959259 0.0000 BFGS: 52 16:18:30 -71.959259 0.0000 BFGS: 53 16:18:30 -71.959259 0.0000 BFGS: 54 16:18:30 -71.959259 0.0000 Minimization converged after 54 steps. Maximum force component: 7.034573562547665e-09 eV/Angstrom Maximum stress component: 1.3975264725340163e-10 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'] basis = [[0.94464172 0. 0.87360891] [0.05535828 0. 0.12639109] [0.44464172 0.5 0.87360891] [0.55535828 0.5 0.12639109] [0.44217883 0. 0.65311912] [0.55782117 0. 0.34688088] [0.94217883 0.5 0.65311912] [0.05782117 0.5 0.34688088] [0.78602297 0. 0.05593338] [0.21397703 0. 0.94406662] [0.28602297 0.5 0.05593338] [0.71397703 0.5 0.94406662] [0.27404655 0. 0.58125318] [0.72595345 0. 0.41874682] [0.77404655 0.5 0.58125318] [0.22595345 0.5 0.41874682]] cellpar = Cell([[13.817424014124267, -5.023073970786779e-19, -0.0031365748405158414], [-1.3979150564418398e-19, 3.8853000591487103, 4.000407854843074e-18], [0.7520868121897064, 6.522086951187601e-18, 6.279472441576344]]) forces = [[-9.13409556e-10 -7.30380214e-27 -7.03457356e-09] [ 9.13409556e-10 7.30380214e-27 7.03457356e-09] [-9.13409556e-10 -7.30380214e-27 -7.03457356e-09] [ 9.13409556e-10 7.30380214e-27 7.03457356e-09] [-7.10846285e-10 6.53508537e-27 6.24127593e-09] [ 7.10846285e-10 -6.53508537e-27 -6.24127593e-09] [-7.10846285e-10 6.53508537e-27 6.24127593e-09] [ 7.10846285e-10 -6.53508537e-27 -6.24127593e-09] [-4.31289792e-09 5.50084534e-28 3.78075266e-10] [ 4.31289792e-09 -5.50084534e-28 -3.78075266e-10] [-4.31289792e-09 5.50084534e-28 3.78075266e-10] [ 4.31289792e-09 -5.50084534e-28 -3.78075266e-10] [-1.20058075e-09 -1.46560374e-27 -1.44680705e-09] [ 1.20058075e-09 1.46560374e-27 1.44680705e-09] [-1.20058075e-09 -1.46560374e-27 -1.44680705e-09] [ 1.20058075e-09 1.46560374e-27 1.44680705e-09]] stress = [-8.12824857e-11 1.39752647e-10 1.01976917e-11 2.54590378e-30 6.99749228e-11 -3.29098598e-30] energy per atom = -4.497453682588415 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0