element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 16:04:36 -553.011516 6.833493 BFGS: 1 16:04:36 -563.435084 5.466251 BFGS: 2 16:04:37 -569.923310 2.005939 BFGS: 3 16:04:38 -571.226547 0.685947 BFGS: 4 16:04:38 -571.800859 0.613319 BFGS: 5 16:04:39 -572.746342 0.406864 BFGS: 6 16:04:40 -573.177951 0.375331 BFGS: 7 16:04:41 -573.386292 0.313584 BFGS: 8 16:04:43 -573.629707 0.159851 BFGS: 9 16:04:44 -573.663501 0.146405 BFGS: 10 16:04:44 -573.676013 0.140117 BFGS: 11 16:04:45 -573.688260 0.135582 BFGS: 12 16:04:46 -573.694143 0.135467 BFGS: 13 16:04:46 -573.696280 0.136602 BFGS: 14 16:04:47 -573.698303 0.137005 BFGS: 15 16:04:48 -573.703612 0.135531 BFGS: 16 16:04:49 -573.715356 0.128072 BFGS: 17 16:04:50 -573.727796 0.118397 BFGS: 18 16:04:51 -573.741275 0.107492 BFGS: 19 16:04:52 -573.755244 0.095769 BFGS: 20 16:04:53 -573.769053 0.083441 BFGS: 21 16:04:54 -573.782059 0.070643 BFGS: 22 16:04:54 -573.793685 0.057681 BFGS: 23 16:04:55 -573.803447 0.046331 BFGS: 24 16:04:56 -573.810961 0.033557 BFGS: 25 16:04:57 -573.815913 0.019515 BFGS: 26 16:04:58 -573.818018 0.004060 BFGS: 27 16:04:59 -573.818073 0.000743 BFGS: 28 16:05:00 -573.818075 0.000345 BFGS: 29 16:05:02 -573.818075 0.000007 BFGS: 30 16:05:03 -573.818075 0.000000 BFGS: 31 16:05:04 -573.818075 0.000000 BFGS: 32 16:05:05 -573.818075 0.000000 Minimization converged after 32 steps. Maximum force component: 1.7185389404941759e-09 eV/Angstrom Maximum stress component: 2.0863579525371726e-12 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', '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', '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 = [[1.21353476e-33 7.05735127e-34 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.88908140e-34] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.01325659e-01 9.01325659e-01 9.01325659e-01] [9.86743410e-02 5.98674341e-01 4.01325659e-01] [5.98674341e-01 4.01325659e-01 9.86743410e-02] [4.01325659e-01 9.86743410e-02 5.98674341e-01] [6.51325659e-01 1.51325659e-01 8.48674341e-01] [3.48674341e-01 3.48674341e-01 3.48674341e-01] [1.51325659e-01 8.48674341e-01 6.51325659e-01] [8.48674341e-01 6.51325659e-01 1.51325659e-01] [1.51325659e-01 6.51325659e-01 8.48674341e-01] [6.51325659e-01 8.48674341e-01 1.51325659e-01] [8.48674341e-01 1.51325659e-01 6.51325659e-01] [5.98674341e-01 9.86743410e-02 4.01325659e-01] [9.86743410e-02 4.01325659e-01 5.98674341e-01] [4.01325659e-01 5.98674341e-01 9.86743410e-02] [9.01325659e-01 4.01325659e-01 4.01325659e-01] [9.86743410e-02 9.86743410e-02 9.01325659e-01] [5.98674341e-01 9.01325659e-01 5.98674341e-01] [6.51325659e-01 6.51325659e-01 3.48674341e-01] [3.48674341e-01 8.48674341e-01 8.48674341e-01] [1.51325659e-01 3.48674341e-01 1.51325659e-01] [1.51325659e-01 1.51325659e-01 3.48674341e-01] [6.51325659e-01 3.48674341e-01 6.51325659e-01] [5.98674341e-01 5.98674341e-01 9.01325659e-01] [9.86743410e-02 9.01325659e-01 9.86743410e-02] [4.01325659e-01 9.01325659e-01 4.01325659e-01] [9.01325659e-01 9.86743410e-02 9.86743410e-02] [8.48674341e-01 3.48674341e-01 8.48674341e-01] [3.48674341e-01 6.51325659e-01 6.51325659e-01] [3.48674341e-01 1.51325659e-01 1.51325659e-01] [9.01325659e-01 5.98674341e-01 5.98674341e-01] [4.01325659e-01 4.01325659e-01 9.01325659e-01] [8.48674341e-01 8.48674341e-01 3.48674341e-01] [4.41716176e-01 4.41716176e-01 2.56615279e-01] [5.58283824e-01 5.82838244e-02 7.56615279e-01] [5.82838244e-02 9.41716176e-01 7.43384721e-01] [9.41716176e-01 5.58283824e-01 2.43384721e-01] [2.56615279e-01 4.41716176e-01 4.41716176e-01] [7.56615279e-01 5.58283824e-01 5.82838244e-02] [7.43384721e-01 5.82838244e-02 9.41716176e-01] [2.43384721e-01 9.41716176e-01 5.58283824e-01] [4.41716176e-01 2.56615279e-01 4.41716176e-01] [5.82838244e-02 7.56615279e-01 5.58283824e-01] [9.41716176e-01 7.43384721e-01 5.82838244e-02] [5.58283824e-01 2.43384721e-01 9.41716176e-01] [1.91716176e-01 6.91716176e-01 4.93384721e-01] [8.08283824e-01 8.08283824e-01 9.93384721e-01] [6.91716176e-01 3.08283824e-01 6.61527909e-03] [3.08283824e-01 1.91716176e-01 5.06615279e-01] [1.91716176e-01 5.06615279e-01 3.08283824e-01] [3.08283824e-01 6.61527909e-03 6.91716176e-01] [8.08283824e-01 9.93384721e-01 8.08283824e-01] [6.91716176e-01 4.93384721e-01 1.91716176e-01] [6.61527909e-03 6.91716176e-01 3.08283824e-01] [5.06615279e-01 3.08283824e-01 1.91716176e-01] [4.93384721e-01 1.91716176e-01 6.91716176e-01] [9.93384721e-01 8.08283824e-01 8.08283824e-01] [6.91716176e-01 1.91716176e-01 4.93384721e-01] [1.91716176e-01 3.08283824e-01 5.06615279e-01] [3.08283824e-01 6.91716176e-01 6.61527909e-03] [4.93384721e-01 6.91716176e-01 1.91716176e-01] [5.06615279e-01 1.91716176e-01 3.08283824e-01] [6.61527909e-03 3.08283824e-01 6.91716176e-01] [1.91716176e-01 4.93384721e-01 6.91716176e-01] [3.08283824e-01 5.06615279e-01 1.91716176e-01] [6.91716176e-01 6.61527909e-03 3.08283824e-01] [5.82838244e-02 5.58283824e-01 7.56615279e-01] [5.58283824e-01 9.41716176e-01 2.43384721e-01] [9.41716176e-01 5.82838244e-02 7.43384721e-01] [5.82838244e-02 7.43384721e-01 9.41716176e-01] [9.41716176e-01 2.43384721e-01 5.58283824e-01] [5.58283824e-01 7.56615279e-01 5.82838244e-02] [2.43384721e-01 5.58283824e-01 9.41716176e-01] [7.43384721e-01 9.41716176e-01 5.82838244e-02] [7.56615279e-01 5.82838244e-02 5.58283824e-01] [4.41716176e-01 9.41716176e-01 7.56615279e-01] [5.58283824e-01 5.58283824e-01 2.56615279e-01] [5.82838244e-02 4.41716176e-01 2.43384721e-01] [2.56615279e-01 9.41716176e-01 9.41716176e-01] [7.43384721e-01 5.58283824e-01 4.41716176e-01] [2.43384721e-01 4.41716176e-01 5.82838244e-02] [4.41716176e-01 7.56615279e-01 9.41716176e-01] [5.82838244e-02 2.56615279e-01 5.82838244e-02] [5.58283824e-01 7.43384721e-01 4.41716176e-01] [1.91716176e-01 1.91716176e-01 9.93384721e-01] [8.08283824e-01 3.08283824e-01 4.93384721e-01] [6.91716176e-01 8.08283824e-01 5.06615279e-01] [1.91716176e-01 6.61527909e-03 8.08283824e-01] [8.08283824e-01 4.93384721e-01 3.08283824e-01] [6.91716176e-01 9.93384721e-01 6.91716176e-01] [6.61527909e-03 1.91716176e-01 8.08283824e-01] [5.06615279e-01 8.08283824e-01 6.91716176e-01] [9.93384721e-01 3.08283824e-01 3.08283824e-01] [6.91716176e-01 6.91716176e-01 9.93384721e-01] [1.91716176e-01 8.08283824e-01 6.61527909e-03] [5.06615279e-01 6.91716176e-01 8.08283824e-01] [6.61527909e-03 8.08283824e-01 1.91716176e-01] [1.91716176e-01 9.93384721e-01 1.91716176e-01] [6.91716176e-01 5.06615279e-01 8.08283824e-01] [5.82838244e-02 5.82838244e-02 2.56615279e-01] [5.58283824e-01 4.41716176e-01 7.43384721e-01] [5.82838244e-02 2.43384721e-01 4.41716176e-01] [5.58283824e-01 2.56615279e-01 5.58283824e-01] [2.43384721e-01 5.82838244e-02 4.41716176e-01] [7.43384721e-01 4.41716176e-01 5.58283824e-01] [9.41716176e-01 4.41716176e-01 7.56615279e-01] [4.41716176e-01 5.58283824e-01 7.43384721e-01] [7.56615279e-01 4.41716176e-01 9.41716176e-01] [2.56615279e-01 5.58283824e-01 5.58283824e-01] [9.41716176e-01 2.56615279e-01 9.41716176e-01] [4.41716176e-01 7.43384721e-01 5.58283824e-01] [3.08283824e-01 8.08283824e-01 4.93384721e-01] [8.08283824e-01 1.91716176e-01 6.61527909e-03] [8.08283824e-01 6.61527909e-03 1.91716176e-01] [3.08283824e-01 9.93384721e-01 3.08283824e-01] [9.93384721e-01 1.91716176e-01 1.91716176e-01] [4.93384721e-01 8.08283824e-01 3.08283824e-01] [8.08283824e-01 6.91716176e-01 5.06615279e-01] [9.93384721e-01 6.91716176e-01 6.91716176e-01] [8.08283824e-01 5.06615279e-01 6.91716176e-01] [4.41716176e-01 5.82838244e-02 2.43384721e-01] [4.41716176e-01 2.43384721e-01 5.82838244e-02] [2.56615279e-01 5.82838244e-02 5.82838244e-02] [9.41716176e-01 9.41716176e-01 2.56615279e-01] [7.56615279e-01 9.41716176e-01 4.41716176e-01] [9.41716176e-01 7.56615279e-01 4.41716176e-01] [3.08283824e-01 3.08283824e-01 9.93384721e-01] [3.08283824e-01 4.93384721e-01 8.08283824e-01] [4.93384721e-01 3.08283824e-01 8.08283824e-01]] cellpar = Cell([[14.665719962357334, 2.1356412851456117e-32, -1.6007053621512324e-32], [1.8610544328811204e-32, 14.665719962357334, -2.1074785905292694e-18], [1.246171296056373e-32, -2.107478590529319e-18, 14.665719962357334]]) forces = [[-2.41025273e-31 -4.51922388e-31 -1.20512637e-31] [ 1.80768955e-31 1.20512637e-31 -1.50640796e-31] [ 6.02563184e-32 -1.73177861e-50 1.20512637e-31] [ 6.02563184e-32 3.46473831e-31 2.86217512e-31] [ 1.05448557e-31 6.02563184e-32 1.65704875e-31] [ 7.53203980e-33 2.10897114e-31 6.77883582e-32] [ 1.50640796e-31 3.31409751e-31 -1.80768955e-31] [-1.80768955e-31 -2.25961194e-31 -1.05448557e-31] [-7.43506763e-10 -7.43506763e-10 -7.43506763e-10] [ 7.43506763e-10 7.43506763e-10 -7.43506763e-10] [ 7.43506763e-10 -7.43506763e-10 7.43506763e-10] [-7.43506763e-10 7.43506763e-10 7.43506763e-10] [-7.43506763e-10 -7.43506763e-10 7.43506763e-10] [ 7.43506763e-10 7.43506763e-10 7.43506763e-10] [-7.43506763e-10 7.43506763e-10 -7.43506763e-10] [ 7.43506763e-10 -7.43506763e-10 -7.43506763e-10] [-7.43506763e-10 -7.43506763e-10 7.43506763e-10] [-7.43506763e-10 7.43506763e-10 -7.43506763e-10] [ 7.43506763e-10 -7.43506763e-10 -7.43506763e-10] [ 7.43506763e-10 7.43506763e-10 -7.43506763e-10] [ 7.43506763e-10 -7.43506763e-10 7.43506763e-10] [-7.43506763e-10 7.43506763e-10 7.43506763e-10] [-7.43506763e-10 -7.43506763e-10 -7.43506763e-10] [ 7.43506763e-10 7.43506763e-10 -7.43506763e-10] [ 7.43506763e-10 -7.43506763e-10 7.43506763e-10] [-7.43506763e-10 -7.43506763e-10 7.43506763e-10] [ 7.43506763e-10 7.43506763e-10 7.43506763e-10] [-7.43506763e-10 7.43506763e-10 -7.43506763e-10] [-7.43506763e-10 -7.43506763e-10 7.43506763e-10] [-7.43506763e-10 7.43506763e-10 -7.43506763e-10] [ 7.43506763e-10 7.43506763e-10 -7.43506763e-10] [ 7.43506763e-10 -7.43506763e-10 7.43506763e-10] [-7.43506763e-10 -7.43506763e-10 -7.43506763e-10] [-7.43506763e-10 7.43506763e-10 7.43506763e-10] [ 7.43506763e-10 7.43506763e-10 7.43506763e-10] [ 7.43506763e-10 -7.43506763e-10 -7.43506763e-10] [ 7.43506763e-10 -7.43506763e-10 -7.43506763e-10] [-7.43506763e-10 7.43506763e-10 7.43506763e-10] [-7.43506763e-10 -7.43506763e-10 -7.43506763e-10] [ 7.43506763e-10 7.43506763e-10 7.43506763e-10] [-4.55481156e-10 -4.55481156e-10 1.71853894e-09] [ 4.55481156e-10 4.55481156e-10 1.71853894e-09] [ 4.55481156e-10 -4.55481156e-10 -1.71853894e-09] [-4.55481156e-10 4.55481156e-10 -1.71853894e-09] [ 1.71853894e-09 -4.55481156e-10 -4.55481156e-10] [ 1.71853894e-09 4.55481156e-10 4.55481156e-10] [-1.71853894e-09 4.55481156e-10 -4.55481156e-10] [-1.71853894e-09 -4.55481156e-10 4.55481156e-10] [-4.55481156e-10 1.71853894e-09 -4.55481156e-10] [ 4.55481156e-10 1.71853894e-09 4.55481156e-10] [-4.55481156e-10 -1.71853894e-09 4.55481156e-10] [ 4.55481156e-10 -1.71853894e-09 -4.55481156e-10] [-4.55481156e-10 -4.55481156e-10 -1.71853894e-09] [ 4.55481156e-10 4.55481156e-10 -1.71853894e-09] [-4.55481156e-10 4.55481156e-10 1.71853894e-09] [ 4.55481156e-10 -4.55481156e-10 1.71853894e-09] [-4.55481156e-10 1.71853894e-09 4.55481156e-10] [ 4.55481156e-10 1.71853894e-09 -4.55481156e-10] [ 4.55481156e-10 -1.71853894e-09 4.55481156e-10] [-4.55481156e-10 -1.71853894e-09 -4.55481156e-10] [ 1.71853894e-09 -4.55481156e-10 4.55481156e-10] [ 1.71853894e-09 4.55481156e-10 -4.55481156e-10] [-1.71853894e-09 -4.55481156e-10 -4.55481156e-10] [-1.71853894e-09 4.55481156e-10 4.55481156e-10] [-4.55481156e-10 -4.55481156e-10 -1.71853894e-09] [-4.55481156e-10 4.55481156e-10 1.71853894e-09] [ 4.55481156e-10 -4.55481156e-10 1.71853894e-09] [-1.71853894e-09 -4.55481156e-10 -4.55481156e-10] [ 1.71853894e-09 -4.55481156e-10 4.55481156e-10] [ 1.71853894e-09 4.55481156e-10 -4.55481156e-10] [-4.55481156e-10 -1.71853894e-09 -4.55481156e-10] [ 4.55481156e-10 1.71853894e-09 -4.55481156e-10] [-4.55481156e-10 1.71853894e-09 4.55481156e-10] [ 4.55481156e-10 4.55481156e-10 1.71853894e-09] [ 4.55481156e-10 -4.55481156e-10 -1.71853894e-09] [-4.55481156e-10 4.55481156e-10 -1.71853894e-09] [ 4.55481156e-10 -1.71853894e-09 -4.55481156e-10] [-4.55481156e-10 -1.71853894e-09 4.55481156e-10] [ 4.55481156e-10 1.71853894e-09 4.55481156e-10] [-1.71853894e-09 4.55481156e-10 -4.55481156e-10] [-1.71853894e-09 -4.55481156e-10 4.55481156e-10] [ 1.71853894e-09 4.55481156e-10 4.55481156e-10] [-4.55481156e-10 -4.55481156e-10 1.71853894e-09] [ 4.55481156e-10 4.55481156e-10 1.71853894e-09] [ 4.55481156e-10 -4.55481156e-10 -1.71853894e-09] [ 1.71853894e-09 -4.55481156e-10 -4.55481156e-10] [-1.71853894e-09 4.55481156e-10 -4.55481156e-10] [-1.71853894e-09 -4.55481156e-10 4.55481156e-10] [-4.55481156e-10 1.71853894e-09 -4.55481156e-10] [ 4.55481156e-10 1.71853894e-09 4.55481156e-10] [ 4.55481156e-10 -1.71853894e-09 -4.55481156e-10] [-4.55481156e-10 -4.55481156e-10 -1.71853894e-09] [ 4.55481156e-10 4.55481156e-10 -1.71853894e-09] [-4.55481156e-10 4.55481156e-10 1.71853894e-09] [-4.55481156e-10 1.71853894e-09 4.55481156e-10] [ 4.55481156e-10 -1.71853894e-09 4.55481156e-10] [-4.55481156e-10 -1.71853894e-09 -4.55481156e-10] [ 1.71853894e-09 -4.55481156e-10 4.55481156e-10] [ 1.71853894e-09 4.55481156e-10 -4.55481156e-10] [-1.71853894e-09 4.55481156e-10 4.55481156e-10] [-4.55481156e-10 -4.55481156e-10 -1.71853894e-09] [-4.55481156e-10 4.55481156e-10 1.71853894e-09] [ 1.71853894e-09 -4.55481156e-10 4.55481156e-10] [ 1.71853894e-09 4.55481156e-10 -4.55481156e-10] [-4.55481156e-10 -1.71853894e-09 -4.55481156e-10] [-4.55481156e-10 1.71853894e-09 4.55481156e-10] [ 4.55481156e-10 4.55481156e-10 1.71853894e-09] [ 4.55481156e-10 -4.55481156e-10 -1.71853894e-09] [ 4.55481156e-10 -1.71853894e-09 -4.55481156e-10] [ 4.55481156e-10 1.71853894e-09 4.55481156e-10] [-1.71853894e-09 4.55481156e-10 -4.55481156e-10] [-1.71853894e-09 -4.55481156e-10 4.55481156e-10] [-4.55481156e-10 -4.55481156e-10 1.71853894e-09] [-4.55481156e-10 4.55481156e-10 -1.71853894e-09] [ 1.71853894e-09 -4.55481156e-10 -4.55481156e-10] [ 1.71853894e-09 4.55481156e-10 4.55481156e-10] [-4.55481156e-10 1.71853894e-09 -4.55481156e-10] [-4.55481156e-10 -1.71853894e-09 4.55481156e-10] [ 4.55481156e-10 4.55481156e-10 -1.71853894e-09] [ 4.55481156e-10 -4.55481156e-10 1.71853894e-09] [ 4.55481156e-10 1.71853894e-09 -4.55481156e-10] [ 4.55481156e-10 -1.71853894e-09 4.55481156e-10] [-1.71853894e-09 -4.55481156e-10 -4.55481156e-10] [-1.71853894e-09 4.55481156e-10 4.55481156e-10] [ 4.55481156e-10 -4.55481156e-10 1.71853894e-09] [-1.71853894e-09 -4.55481156e-10 -4.55481156e-10] [ 4.55481156e-10 1.71853894e-09 -4.55481156e-10] [-4.55481156e-10 4.55481156e-10 -1.71853894e-09] [-4.55481156e-10 -1.71853894e-09 4.55481156e-10] [ 1.71853894e-09 4.55481156e-10 4.55481156e-10] [-4.55481156e-10 -4.55481156e-10 1.71853894e-09] [ 1.71853894e-09 -4.55481156e-10 -4.55481156e-10] [-4.55481156e-10 1.71853894e-09 -4.55481156e-10] [ 4.55481156e-10 4.55481156e-10 -1.71853894e-09] [ 4.55481156e-10 -1.71853894e-09 4.55481156e-10] [-1.71853894e-09 4.55481156e-10 4.55481156e-10]] stress = [2.08635795e-12 2.08635795e-12 2.08635795e-12 3.46934470e-29 9.16924688e-34 1.25702405e-50] energy per atom = -4.219250554112538 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0