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_SiC__MO_171585019474_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 16:42:09 -553.011516 6.8335 BFGS: 1 16:42:09 -563.435084 5.4663 BFGS: 2 16:42:10 -569.923310 2.0059 BFGS: 3 16:42:10 -571.226547 0.6859 BFGS: 4 16:42:11 -571.800859 0.6133 BFGS: 5 16:42:12 -572.746342 0.4069 BFGS: 6 16:42:13 -573.177951 0.3753 BFGS: 7 16:42:14 -573.386292 0.3136 BFGS: 8 16:42:14 -573.629707 0.1599 BFGS: 9 16:42:15 -573.663501 0.1464 BFGS: 10 16:42:16 -573.676013 0.1401 BFGS: 11 16:42:17 -573.688260 0.1356 BFGS: 12 16:42:17 -573.694143 0.1355 BFGS: 13 16:42:18 -573.696280 0.1366 BFGS: 14 16:42:19 -573.698303 0.1370 BFGS: 15 16:42:20 -573.703612 0.1355 BFGS: 16 16:42:20 -573.715356 0.1281 BFGS: 17 16:42:21 -573.727796 0.1184 BFGS: 18 16:42:22 -573.741275 0.1075 BFGS: 19 16:42:23 -573.755244 0.0958 BFGS: 20 16:42:24 -573.769053 0.0834 BFGS: 21 16:42:24 -573.782059 0.0706 BFGS: 22 16:42:25 -573.793685 0.0577 BFGS: 23 16:42:26 -573.803447 0.0463 BFGS: 24 16:42:27 -573.810961 0.0336 BFGS: 25 16:42:28 -573.815913 0.0195 BFGS: 26 16:42:28 -573.818018 0.0041 BFGS: 27 16:42:29 -573.818073 0.0007 BFGS: 28 16:42:30 -573.818075 0.0003 BFGS: 29 16:42:31 -573.818075 0.0000 BFGS: 30 16:42:31 -573.818075 0.0000 BFGS: 31 16:42:31 -573.818075 0.0000 BFGS: 32 16:42:32 -573.818075 0.0000 Minimization converged after 32 steps. Maximum force component: 1.7185382516643962e-09 eV/Angstrom Maximum stress component: 2.086633893470222e-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 = [[0.00000000e+00 4.17422578e-33 3.17446829e-33] [6.42081659e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.04080657e-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([[14.665719962357336, 1.9069628146453066e-32, 5.274173884571276e-33], [-1.0051629024545393e-32, 14.665719962357336, 1.6056845908853495e-18], [-4.812486382691561e-33, 1.6056845908853626e-18, 14.665719962357336]]) forces = [[-9.41504974e-32 6.40223383e-31 -6.02563184e-32] [-2.89512780e-31 -9.03844775e-32 -1.99599055e-31] [ 6.02563184e-32 -5.12178706e-31 3.01281592e-31] [ 9.03844775e-32 1.01917913e-31 3.10696642e-32] [-6.02563184e-32 1.80768955e-31 3.31409751e-31] [ 7.53203980e-32 -2.41025273e-31 -2.10897114e-31] [-6.02563184e-32 4.82050547e-31 3.61537910e-31] [ 3.01281592e-31 3.01281592e-32 -3.31409751e-31] [-7.43504690e-10 -7.43504690e-10 -7.43504690e-10] [ 7.43504690e-10 7.43504690e-10 -7.43504690e-10] [ 7.43504690e-10 -7.43504690e-10 7.43504690e-10] [-7.43504690e-10 7.43504690e-10 7.43504690e-10] [-7.43504690e-10 -7.43504690e-10 7.43504690e-10] [ 7.43504690e-10 7.43504690e-10 7.43504690e-10] [-7.43504690e-10 7.43504690e-10 -7.43504690e-10] [ 7.43504690e-10 -7.43504690e-10 -7.43504690e-10] [-7.43504690e-10 -7.43504690e-10 7.43504690e-10] [-7.43504690e-10 7.43504690e-10 -7.43504690e-10] [ 7.43504690e-10 -7.43504690e-10 -7.43504690e-10] [ 7.43504690e-10 7.43504690e-10 -7.43504690e-10] [ 7.43504690e-10 -7.43504690e-10 7.43504690e-10] [-7.43504690e-10 7.43504690e-10 7.43504690e-10] [-7.43504690e-10 -7.43504690e-10 -7.43504690e-10] [ 7.43504690e-10 7.43504690e-10 -7.43504690e-10] [ 7.43504690e-10 -7.43504690e-10 7.43504690e-10] [-7.43504690e-10 -7.43504690e-10 7.43504690e-10] [ 7.43504690e-10 7.43504690e-10 7.43504690e-10] [-7.43504690e-10 7.43504690e-10 -7.43504690e-10] [-7.43504690e-10 -7.43504690e-10 7.43504690e-10] [-7.43504690e-10 7.43504690e-10 -7.43504690e-10] [ 7.43504690e-10 7.43504690e-10 -7.43504690e-10] [ 7.43504690e-10 -7.43504690e-10 7.43504690e-10] [-7.43504690e-10 -7.43504690e-10 -7.43504690e-10] [-7.43504690e-10 7.43504690e-10 7.43504690e-10] [ 7.43504690e-10 7.43504690e-10 7.43504690e-10] [ 7.43504690e-10 -7.43504690e-10 -7.43504690e-10] [ 7.43504690e-10 -7.43504690e-10 -7.43504690e-10] [-7.43504690e-10 7.43504690e-10 7.43504690e-10] [-7.43504690e-10 -7.43504690e-10 -7.43504690e-10] [ 7.43504690e-10 7.43504690e-10 7.43504690e-10] [-4.55484499e-10 -4.55484499e-10 1.71853825e-09] [ 4.55484499e-10 4.55484499e-10 1.71853825e-09] [ 4.55484499e-10 -4.55484499e-10 -1.71853825e-09] [-4.55484499e-10 4.55484499e-10 -1.71853825e-09] [ 1.71853825e-09 -4.55484499e-10 -4.55484499e-10] [ 1.71853825e-09 4.55484499e-10 4.55484499e-10] [-1.71853825e-09 4.55484499e-10 -4.55484499e-10] [-1.71853825e-09 -4.55484499e-10 4.55484499e-10] [-4.55484499e-10 1.71853825e-09 -4.55484499e-10] [ 4.55484499e-10 1.71853825e-09 4.55484499e-10] [-4.55484499e-10 -1.71853825e-09 4.55484499e-10] [ 4.55484499e-10 -1.71853825e-09 -4.55484499e-10] [-4.55484499e-10 -4.55484499e-10 -1.71853825e-09] [ 4.55484499e-10 4.55484499e-10 -1.71853825e-09] [-4.55484499e-10 4.55484499e-10 1.71853825e-09] [ 4.55484499e-10 -4.55484499e-10 1.71853825e-09] [-4.55484499e-10 1.71853825e-09 4.55484499e-10] [ 4.55484499e-10 1.71853825e-09 -4.55484499e-10] [ 4.55484499e-10 -1.71853825e-09 4.55484499e-10] [-4.55484499e-10 -1.71853825e-09 -4.55484499e-10] [ 1.71853825e-09 -4.55484499e-10 4.55484499e-10] [ 1.71853825e-09 4.55484499e-10 -4.55484499e-10] [-1.71853825e-09 -4.55484499e-10 -4.55484499e-10] [-1.71853825e-09 4.55484499e-10 4.55484499e-10] [-4.55484499e-10 -4.55484499e-10 -1.71853825e-09] [-4.55484499e-10 4.55484499e-10 1.71853825e-09] [ 4.55484499e-10 -4.55484499e-10 1.71853825e-09] [-1.71853825e-09 -4.55484499e-10 -4.55484499e-10] [ 1.71853825e-09 -4.55484499e-10 4.55484499e-10] [ 1.71853825e-09 4.55484499e-10 -4.55484499e-10] [-4.55484499e-10 -1.71853825e-09 -4.55484499e-10] [ 4.55484499e-10 1.71853825e-09 -4.55484499e-10] [-4.55484499e-10 1.71853825e-09 4.55484499e-10] [ 4.55484499e-10 4.55484499e-10 1.71853825e-09] [ 4.55484499e-10 -4.55484499e-10 -1.71853825e-09] [-4.55484499e-10 4.55484499e-10 -1.71853825e-09] [ 4.55484499e-10 -1.71853825e-09 -4.55484499e-10] [-4.55484499e-10 -1.71853825e-09 4.55484499e-10] [ 4.55484499e-10 1.71853825e-09 4.55484499e-10] [-1.71853825e-09 4.55484499e-10 -4.55484499e-10] [-1.71853825e-09 -4.55484499e-10 4.55484499e-10] [ 1.71853825e-09 4.55484499e-10 4.55484499e-10] [-4.55484499e-10 -4.55484499e-10 1.71853825e-09] [ 4.55484499e-10 4.55484499e-10 1.71853825e-09] [ 4.55484499e-10 -4.55484499e-10 -1.71853825e-09] [ 1.71853825e-09 -4.55484499e-10 -4.55484499e-10] [-1.71853825e-09 4.55484499e-10 -4.55484499e-10] [-1.71853825e-09 -4.55484499e-10 4.55484499e-10] [-4.55484499e-10 1.71853825e-09 -4.55484499e-10] [ 4.55484499e-10 1.71853825e-09 4.55484499e-10] [ 4.55484499e-10 -1.71853825e-09 -4.55484499e-10] [-4.55484499e-10 -4.55484499e-10 -1.71853825e-09] [ 4.55484499e-10 4.55484499e-10 -1.71853825e-09] [-4.55484499e-10 4.55484499e-10 1.71853825e-09] [-4.55484499e-10 1.71853825e-09 4.55484499e-10] [ 4.55484499e-10 -1.71853825e-09 4.55484499e-10] [-4.55484499e-10 -1.71853825e-09 -4.55484499e-10] [ 1.71853825e-09 -4.55484499e-10 4.55484499e-10] [ 1.71853825e-09 4.55484499e-10 -4.55484499e-10] [-1.71853825e-09 4.55484499e-10 4.55484499e-10] [-4.55484499e-10 -4.55484499e-10 -1.71853825e-09] [-4.55484499e-10 4.55484499e-10 1.71853825e-09] [ 1.71853825e-09 -4.55484499e-10 4.55484499e-10] [ 1.71853825e-09 4.55484499e-10 -4.55484499e-10] [-4.55484499e-10 -1.71853825e-09 -4.55484499e-10] [-4.55484499e-10 1.71853825e-09 4.55484499e-10] [ 4.55484499e-10 4.55484499e-10 1.71853825e-09] [ 4.55484499e-10 -4.55484499e-10 -1.71853825e-09] [ 4.55484499e-10 -1.71853825e-09 -4.55484499e-10] [ 4.55484499e-10 1.71853825e-09 4.55484499e-10] [-1.71853825e-09 4.55484499e-10 -4.55484499e-10] [-1.71853825e-09 -4.55484499e-10 4.55484499e-10] [-4.55484499e-10 -4.55484499e-10 1.71853825e-09] [-4.55484499e-10 4.55484499e-10 -1.71853825e-09] [ 1.71853825e-09 -4.55484499e-10 -4.55484499e-10] [ 1.71853825e-09 4.55484499e-10 4.55484499e-10] [-4.55484499e-10 1.71853825e-09 -4.55484499e-10] [-4.55484499e-10 -1.71853825e-09 4.55484499e-10] [ 4.55484499e-10 4.55484499e-10 -1.71853825e-09] [ 4.55484499e-10 -4.55484499e-10 1.71853825e-09] [ 4.55484499e-10 1.71853825e-09 -4.55484499e-10] [ 4.55484499e-10 -1.71853825e-09 4.55484499e-10] [-1.71853825e-09 -4.55484499e-10 -4.55484499e-10] [-1.71853825e-09 4.55484499e-10 4.55484499e-10] [ 4.55484499e-10 -4.55484499e-10 1.71853825e-09] [-1.71853825e-09 -4.55484499e-10 -4.55484499e-10] [ 4.55484499e-10 1.71853825e-09 -4.55484499e-10] [-4.55484499e-10 4.55484499e-10 -1.71853825e-09] [-4.55484499e-10 -1.71853825e-09 4.55484499e-10] [ 1.71853825e-09 4.55484499e-10 4.55484499e-10] [-4.55484499e-10 -4.55484499e-10 1.71853825e-09] [ 1.71853825e-09 -4.55484499e-10 -4.55484499e-10] [-4.55484499e-10 1.71853825e-09 -4.55484499e-10] [ 4.55484499e-10 4.55484499e-10 -1.71853825e-09] [ 4.55484499e-10 -1.71853825e-09 4.55484499e-10] [-1.71853825e-09 4.55484499e-10 4.55484499e-10]] stress = [ 2.08663389e-12 2.08663389e-12 2.08663389e-12 -2.29840925e-29 -1.52820781e-34 -9.86028861e-53] 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