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 16:42:06 -553.011516 6.8335 BFGS: 1 16:42:07 -563.435084 5.4663 BFGS: 2 16:42:08 -569.923310 2.0059 BFGS: 3 16:42:09 -571.226547 0.6859 BFGS: 4 16:42:11 -571.800859 0.6133 BFGS: 5 16:42:11 -572.746342 0.4069 BFGS: 6 16:42:12 -573.177951 0.3753 BFGS: 7 16:42:14 -573.386292 0.3136 BFGS: 8 16:42:15 -573.629707 0.1599 BFGS: 9 16:42:16 -573.663501 0.1464 BFGS: 10 16:42:17 -573.676013 0.1401 BFGS: 11 16:42:19 -573.688260 0.1356 BFGS: 12 16:42:19 -573.694143 0.1355 BFGS: 13 16:42:21 -573.696280 0.1366 BFGS: 14 16:42:21 -573.698303 0.1370 BFGS: 15 16:42:22 -573.703612 0.1355 BFGS: 16 16:42:23 -573.715356 0.1281 BFGS: 17 16:42:24 -573.727796 0.1184 BFGS: 18 16:42:24 -573.741275 0.1075 BFGS: 19 16:42:25 -573.755244 0.0958 BFGS: 20 16:42:26 -573.769053 0.0834 BFGS: 21 16:42:26 -573.782059 0.0706 BFGS: 22 16:42:27 -573.793685 0.0577 BFGS: 23 16:42:28 -573.803447 0.0463 BFGS: 24 16:42:29 -573.810961 0.0336 BFGS: 25 16:42:30 -573.815913 0.0195 BFGS: 26 16:42:31 -573.818018 0.0041 BFGS: 27 16:42:32 -573.818073 0.0007 BFGS: 28 16:42:33 -573.818075 0.0003 BFGS: 29 16:42:34 -573.818075 0.0000 BFGS: 30 16:42:34 -573.818075 0.0000 BFGS: 31 16:42:35 -573.818075 0.0000 BFGS: 32 16:42:35 -573.818075 0.0000 Minimization converged after 32 steps. Maximum force component: 1.7185409629287675e-09 eV/Angstrom Maximum stress component: 2.086329138296876e-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 8.15347839e-33 5.67333620e-33] [1.93595838e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.78597759e-33] [5.00000000e-01 1.86805377e-32 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, 1.029898542863048e-33, 6.9773877234126985e-34], [9.171113062641633e-33, 14.665719962357334, -1.0083604671491029e-18], [-1.7999914513641548e-33, -1.0083604671491025e-18, 14.665719962357334]]) forces = [[-1.77756139e-30 -2.41025273e-31 -7.15543781e-31] [ 9.03844775e-32 -2.19935562e-30 -2.10897114e-31] [-1.48757786e-30 5.15944726e-31 -1.64951672e-30] [-1.39342736e-31 -1.14487005e-30 7.87170149e-50] [ 1.14487005e-30 6.02563184e-31 -2.63621393e-31] [ 3.16345671e-31 9.03844775e-31 7.23075820e-31] [ 1.32563900e-30 6.77883582e-31 9.79165173e-32] [-1.80768955e-31 -8.13460298e-31 6.02563184e-31] [-7.43504267e-10 -7.43504267e-10 -7.43504267e-10] [ 7.43504267e-10 7.43504267e-10 -7.43504267e-10] [ 7.43504267e-10 -7.43504267e-10 7.43504267e-10] [-7.43504267e-10 7.43504267e-10 7.43504267e-10] [-7.43504267e-10 -7.43504267e-10 7.43504267e-10] [ 7.43504267e-10 7.43504267e-10 7.43504267e-10] [-7.43504267e-10 7.43504267e-10 -7.43504267e-10] [ 7.43504267e-10 -7.43504267e-10 -7.43504267e-10] [-7.43504267e-10 -7.43504267e-10 7.43504267e-10] [-7.43504267e-10 7.43504267e-10 -7.43504267e-10] [ 7.43504267e-10 -7.43504267e-10 -7.43504267e-10] [ 7.43504267e-10 7.43504267e-10 -7.43504267e-10] [ 7.43504267e-10 -7.43504267e-10 7.43504267e-10] [-7.43504267e-10 7.43504267e-10 7.43504267e-10] [-7.43504267e-10 -7.43504267e-10 -7.43504267e-10] [ 7.43504267e-10 7.43504267e-10 -7.43504267e-10] [ 7.43504267e-10 -7.43504267e-10 7.43504267e-10] [-7.43504267e-10 -7.43504267e-10 7.43504267e-10] [ 7.43504267e-10 7.43504267e-10 7.43504267e-10] [-7.43504267e-10 7.43504267e-10 -7.43504267e-10] [-7.43504267e-10 -7.43504267e-10 7.43504267e-10] [-7.43504267e-10 7.43504267e-10 -7.43504267e-10] [ 7.43504267e-10 7.43504267e-10 -7.43504267e-10] [ 7.43504267e-10 -7.43504267e-10 7.43504267e-10] [-7.43504267e-10 -7.43504267e-10 -7.43504267e-10] [-7.43504267e-10 7.43504267e-10 7.43504267e-10] [ 7.43504267e-10 7.43504267e-10 7.43504267e-10] [ 7.43504267e-10 -7.43504267e-10 -7.43504267e-10] [ 7.43504267e-10 -7.43504267e-10 -7.43504267e-10] [-7.43504267e-10 7.43504267e-10 7.43504267e-10] [-7.43504267e-10 -7.43504267e-10 -7.43504267e-10] [ 7.43504267e-10 7.43504267e-10 7.43504267e-10] [-4.55477558e-10 -4.55477558e-10 1.71854096e-09] [ 4.55477558e-10 4.55477558e-10 1.71854096e-09] [ 4.55477558e-10 -4.55477558e-10 -1.71854096e-09] [-4.55477558e-10 4.55477558e-10 -1.71854096e-09] [ 1.71854096e-09 -4.55477558e-10 -4.55477558e-10] [ 1.71854096e-09 4.55477558e-10 4.55477558e-10] [-1.71854096e-09 4.55477558e-10 -4.55477558e-10] [-1.71854096e-09 -4.55477558e-10 4.55477558e-10] [-4.55477558e-10 1.71854096e-09 -4.55477558e-10] [ 4.55477558e-10 1.71854096e-09 4.55477558e-10] [-4.55477558e-10 -1.71854096e-09 4.55477558e-10] [ 4.55477558e-10 -1.71854096e-09 -4.55477558e-10] [-4.55477558e-10 -4.55477558e-10 -1.71854096e-09] [ 4.55477558e-10 4.55477558e-10 -1.71854096e-09] [-4.55477558e-10 4.55477558e-10 1.71854096e-09] [ 4.55477558e-10 -4.55477558e-10 1.71854096e-09] [-4.55477558e-10 1.71854096e-09 4.55477558e-10] [ 4.55477558e-10 1.71854096e-09 -4.55477558e-10] [ 4.55477558e-10 -1.71854096e-09 4.55477558e-10] [-4.55477558e-10 -1.71854096e-09 -4.55477558e-10] [ 1.71854096e-09 -4.55477558e-10 4.55477558e-10] [ 1.71854096e-09 4.55477558e-10 -4.55477558e-10] [-1.71854096e-09 -4.55477558e-10 -4.55477558e-10] [-1.71854096e-09 4.55477558e-10 4.55477558e-10] [-4.55477558e-10 -4.55477558e-10 -1.71854096e-09] [-4.55477558e-10 4.55477558e-10 1.71854096e-09] [ 4.55477558e-10 -4.55477558e-10 1.71854096e-09] [-1.71854096e-09 -4.55477558e-10 -4.55477558e-10] [ 1.71854096e-09 -4.55477558e-10 4.55477558e-10] [ 1.71854096e-09 4.55477558e-10 -4.55477558e-10] [-4.55477558e-10 -1.71854096e-09 -4.55477558e-10] [ 4.55477558e-10 1.71854096e-09 -4.55477558e-10] [-4.55477558e-10 1.71854096e-09 4.55477558e-10] [ 4.55477558e-10 4.55477558e-10 1.71854096e-09] [ 4.55477558e-10 -4.55477558e-10 -1.71854096e-09] [-4.55477558e-10 4.55477558e-10 -1.71854096e-09] [ 4.55477558e-10 -1.71854096e-09 -4.55477558e-10] [-4.55477558e-10 -1.71854096e-09 4.55477558e-10] [ 4.55477558e-10 1.71854096e-09 4.55477558e-10] [-1.71854096e-09 4.55477558e-10 -4.55477558e-10] [-1.71854096e-09 -4.55477558e-10 4.55477558e-10] [ 1.71854096e-09 4.55477558e-10 4.55477558e-10] [-4.55477558e-10 -4.55477558e-10 1.71854096e-09] [ 4.55477558e-10 4.55477558e-10 1.71854096e-09] [ 4.55477558e-10 -4.55477558e-10 -1.71854096e-09] [ 1.71854096e-09 -4.55477558e-10 -4.55477558e-10] [-1.71854096e-09 4.55477558e-10 -4.55477558e-10] [-1.71854096e-09 -4.55477558e-10 4.55477558e-10] [-4.55477558e-10 1.71854096e-09 -4.55477558e-10] [ 4.55477558e-10 1.71854096e-09 4.55477558e-10] [ 4.55477558e-10 -1.71854096e-09 -4.55477558e-10] [-4.55477558e-10 -4.55477558e-10 -1.71854096e-09] [ 4.55477558e-10 4.55477558e-10 -1.71854096e-09] [-4.55477558e-10 4.55477558e-10 1.71854096e-09] [-4.55477558e-10 1.71854096e-09 4.55477558e-10] [ 4.55477558e-10 -1.71854096e-09 4.55477558e-10] [-4.55477558e-10 -1.71854096e-09 -4.55477558e-10] [ 1.71854096e-09 -4.55477558e-10 4.55477558e-10] [ 1.71854096e-09 4.55477558e-10 -4.55477558e-10] [-1.71854096e-09 4.55477558e-10 4.55477558e-10] [-4.55477558e-10 -4.55477558e-10 -1.71854096e-09] [-4.55477558e-10 4.55477558e-10 1.71854096e-09] [ 1.71854096e-09 -4.55477558e-10 4.55477558e-10] [ 1.71854096e-09 4.55477558e-10 -4.55477558e-10] [-4.55477558e-10 -1.71854096e-09 -4.55477558e-10] [-4.55477558e-10 1.71854096e-09 4.55477558e-10] [ 4.55477558e-10 4.55477558e-10 1.71854096e-09] [ 4.55477558e-10 -4.55477558e-10 -1.71854096e-09] [ 4.55477558e-10 -1.71854096e-09 -4.55477558e-10] [ 4.55477558e-10 1.71854096e-09 4.55477558e-10] [-1.71854096e-09 4.55477558e-10 -4.55477558e-10] [-1.71854096e-09 -4.55477558e-10 4.55477558e-10] [-4.55477558e-10 -4.55477558e-10 1.71854096e-09] [-4.55477558e-10 4.55477558e-10 -1.71854096e-09] [ 1.71854096e-09 -4.55477558e-10 -4.55477558e-10] [ 1.71854096e-09 4.55477558e-10 4.55477558e-10] [-4.55477558e-10 1.71854096e-09 -4.55477558e-10] [-4.55477558e-10 -1.71854096e-09 4.55477558e-10] [ 4.55477558e-10 4.55477558e-10 -1.71854096e-09] [ 4.55477558e-10 -4.55477558e-10 1.71854096e-09] [ 4.55477558e-10 1.71854096e-09 -4.55477558e-10] [ 4.55477558e-10 -1.71854096e-09 4.55477558e-10] [-1.71854096e-09 -4.55477558e-10 -4.55477558e-10] [-1.71854096e-09 4.55477558e-10 4.55477558e-10] [ 4.55477558e-10 -4.55477558e-10 1.71854096e-09] [-1.71854096e-09 -4.55477558e-10 -4.55477558e-10] [ 4.55477558e-10 1.71854096e-09 -4.55477558e-10] [-4.55477558e-10 4.55477558e-10 -1.71854096e-09] [-4.55477558e-10 -1.71854096e-09 4.55477558e-10] [ 1.71854096e-09 4.55477558e-10 4.55477558e-10] [-4.55477558e-10 -4.55477558e-10 1.71854096e-09] [ 1.71854096e-09 -4.55477558e-10 -4.55477558e-10] [-4.55477558e-10 1.71854096e-09 -4.55477558e-10] [ 4.55477558e-10 4.55477558e-10 -1.71854096e-09] [ 4.55477558e-10 -1.71854096e-09 4.55477558e-10] [-1.71854096e-09 4.55477558e-10 4.55477558e-10]] stress = [ 2.08632914e-12 2.08632914e-12 2.08632914e-12 -1.38719909e-29 -1.52820781e-34 2.56930975e-51] energy per atom = -4.219250554112541 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0