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 15:02:35 -553.011516 6.833493 BFGS: 1 15:02:36 -563.435084 5.466251 BFGS: 2 15:02:37 -569.923310 2.005939 BFGS: 3 15:02:37 -571.226547 0.685947 BFGS: 4 15:02:37 -571.800859 0.613319 BFGS: 5 15:02:37 -572.746342 0.406864 BFGS: 6 15:02:38 -573.177951 0.375331 BFGS: 7 15:02:39 -573.386292 0.313584 BFGS: 8 15:02:39 -573.629707 0.159851 BFGS: 9 15:02:40 -573.663501 0.146405 BFGS: 10 15:02:41 -573.676013 0.140117 BFGS: 11 15:02:43 -573.688260 0.135582 BFGS: 12 15:02:45 -573.694143 0.135467 BFGS: 13 15:02:46 -573.696280 0.136602 BFGS: 14 15:02:48 -573.698303 0.137005 BFGS: 15 15:02:49 -573.703612 0.135531 BFGS: 16 15:02:50 -573.715356 0.128072 BFGS: 17 15:02:51 -573.727796 0.118397 BFGS: 18 15:02:51 -573.741275 0.107492 BFGS: 19 15:02:52 -573.755244 0.095769 BFGS: 20 15:02:53 -573.769053 0.083441 BFGS: 21 15:02:54 -573.782059 0.070643 BFGS: 22 15:02:55 -573.793685 0.057681 BFGS: 23 15:02:56 -573.803447 0.046331 BFGS: 24 15:02:57 -573.810961 0.033557 BFGS: 25 15:02:57 -573.815913 0.019515 BFGS: 26 15:02:58 -573.818018 0.004060 BFGS: 27 15:03:00 -573.818073 0.000743 BFGS: 28 15:03:00 -573.818075 0.000345 BFGS: 29 15:03:01 -573.818075 0.000007 BFGS: 30 15:03:02 -573.818075 0.000000 BFGS: 31 15:03:03 -573.818075 0.000000 BFGS: 32 15:03:03 -573.818075 0.000000 Minimization converged after 32 steps. Maximum force component: 1.7185411246555919e-09 eV/Angstrom Maximum stress component: 2.0862353746941245e-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 = [[6.54816181e-33 0.00000000e+00 1.28410035e-33] [7.70371978e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.78207020e-33] [5.00000000e-01 9.87540552e-33 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([[14.665719962357333, -1.4807808580680056e-32, -5.243065258103604e-33], [2.7992949890262367e-32, 14.665719962357333, 7.549584287418325e-18], [1.831555990094083e-32, 7.549584287418333e-18, 14.665719962357333]]) forces = [[-4.59454427e-31 -1.12980597e-31 -6.02563184e-32] [ 1.61938856e-31 -4.82050547e-31 -2.22195174e-31] [-6.02563184e-31 5.42306865e-31 1.20512637e-31] [ 6.02563184e-32 1.77002935e-31 -1.77002935e-31] [ 1.65704875e-31 -6.47755422e-31 -2.25961194e-31] [-1.50640796e-32 1.65704875e-31 -5.12178706e-31] [ 2.87159017e-31 7.38139900e-31 -1.50640796e-32] [-7.83332139e-31 -2.29727214e-31 1.35576716e-31] [-7.43502591e-10 -7.43502591e-10 -7.43502591e-10] [ 7.43502591e-10 7.43502591e-10 -7.43502591e-10] [ 7.43502591e-10 -7.43502591e-10 7.43502591e-10] [-7.43502591e-10 7.43502591e-10 7.43502591e-10] [-7.43502591e-10 -7.43502591e-10 7.43502591e-10] [ 7.43502591e-10 7.43502591e-10 7.43502591e-10] [-7.43502591e-10 7.43502591e-10 -7.43502591e-10] [ 7.43502591e-10 -7.43502591e-10 -7.43502591e-10] [-7.43502591e-10 -7.43502591e-10 7.43502591e-10] [-7.43502591e-10 7.43502591e-10 -7.43502591e-10] [ 7.43502591e-10 -7.43502591e-10 -7.43502591e-10] [ 7.43502591e-10 7.43502591e-10 -7.43502591e-10] [ 7.43502591e-10 -7.43502591e-10 7.43502591e-10] [-7.43502591e-10 7.43502591e-10 7.43502591e-10] [-7.43502591e-10 -7.43502591e-10 -7.43502591e-10] [ 7.43502591e-10 7.43502591e-10 -7.43502591e-10] [ 7.43502591e-10 -7.43502591e-10 7.43502591e-10] [-7.43502591e-10 -7.43502591e-10 7.43502591e-10] [ 7.43502591e-10 7.43502591e-10 7.43502591e-10] [-7.43502591e-10 7.43502591e-10 -7.43502591e-10] [-7.43502591e-10 -7.43502591e-10 7.43502591e-10] [-7.43502591e-10 7.43502591e-10 -7.43502591e-10] [ 7.43502591e-10 7.43502591e-10 -7.43502591e-10] [ 7.43502591e-10 -7.43502591e-10 7.43502591e-10] [-7.43502591e-10 -7.43502591e-10 -7.43502591e-10] [-7.43502591e-10 7.43502591e-10 7.43502591e-10] [ 7.43502591e-10 7.43502591e-10 7.43502591e-10] [ 7.43502591e-10 -7.43502591e-10 -7.43502591e-10] [ 7.43502591e-10 -7.43502591e-10 -7.43502591e-10] [-7.43502591e-10 7.43502591e-10 7.43502591e-10] [-7.43502591e-10 -7.43502591e-10 -7.43502591e-10] [ 7.43502591e-10 7.43502591e-10 7.43502591e-10] [-4.55473207e-10 -4.55473207e-10 1.71854112e-09] [ 4.55473207e-10 4.55473207e-10 1.71854112e-09] [ 4.55473207e-10 -4.55473207e-10 -1.71854112e-09] [-4.55473207e-10 4.55473207e-10 -1.71854112e-09] [ 1.71854112e-09 -4.55473207e-10 -4.55473207e-10] [ 1.71854112e-09 4.55473207e-10 4.55473207e-10] [-1.71854112e-09 4.55473207e-10 -4.55473207e-10] [-1.71854112e-09 -4.55473207e-10 4.55473207e-10] [-4.55473207e-10 1.71854112e-09 -4.55473207e-10] [ 4.55473207e-10 1.71854112e-09 4.55473207e-10] [-4.55473207e-10 -1.71854112e-09 4.55473207e-10] [ 4.55473207e-10 -1.71854112e-09 -4.55473207e-10] [-4.55473207e-10 -4.55473207e-10 -1.71854112e-09] [ 4.55473207e-10 4.55473207e-10 -1.71854112e-09] [-4.55473207e-10 4.55473207e-10 1.71854112e-09] [ 4.55473207e-10 -4.55473207e-10 1.71854112e-09] [-4.55473207e-10 1.71854112e-09 4.55473207e-10] [ 4.55473207e-10 1.71854112e-09 -4.55473207e-10] [ 4.55473207e-10 -1.71854112e-09 4.55473207e-10] [-4.55473207e-10 -1.71854112e-09 -4.55473207e-10] [ 1.71854112e-09 -4.55473207e-10 4.55473207e-10] [ 1.71854112e-09 4.55473207e-10 -4.55473207e-10] [-1.71854112e-09 -4.55473207e-10 -4.55473207e-10] [-1.71854112e-09 4.55473207e-10 4.55473207e-10] [-4.55473207e-10 -4.55473207e-10 -1.71854112e-09] [-4.55473207e-10 4.55473207e-10 1.71854112e-09] [ 4.55473207e-10 -4.55473207e-10 1.71854112e-09] [-1.71854112e-09 -4.55473207e-10 -4.55473207e-10] [ 1.71854112e-09 -4.55473207e-10 4.55473207e-10] [ 1.71854112e-09 4.55473207e-10 -4.55473207e-10] [-4.55473207e-10 -1.71854112e-09 -4.55473207e-10] [ 4.55473207e-10 1.71854112e-09 -4.55473207e-10] [-4.55473207e-10 1.71854112e-09 4.55473207e-10] [ 4.55473207e-10 4.55473207e-10 1.71854112e-09] [ 4.55473207e-10 -4.55473207e-10 -1.71854112e-09] [-4.55473207e-10 4.55473207e-10 -1.71854112e-09] [ 4.55473207e-10 -1.71854112e-09 -4.55473207e-10] [-4.55473207e-10 -1.71854112e-09 4.55473207e-10] [ 4.55473207e-10 1.71854112e-09 4.55473207e-10] [-1.71854112e-09 4.55473207e-10 -4.55473207e-10] [-1.71854112e-09 -4.55473207e-10 4.55473207e-10] [ 1.71854112e-09 4.55473207e-10 4.55473207e-10] [-4.55473207e-10 -4.55473207e-10 1.71854112e-09] [ 4.55473207e-10 4.55473207e-10 1.71854112e-09] [ 4.55473207e-10 -4.55473207e-10 -1.71854112e-09] [ 1.71854112e-09 -4.55473207e-10 -4.55473207e-10] [-1.71854112e-09 4.55473207e-10 -4.55473207e-10] [-1.71854112e-09 -4.55473207e-10 4.55473207e-10] [-4.55473207e-10 1.71854112e-09 -4.55473207e-10] [ 4.55473207e-10 1.71854112e-09 4.55473207e-10] [ 4.55473207e-10 -1.71854112e-09 -4.55473207e-10] [-4.55473207e-10 -4.55473207e-10 -1.71854112e-09] [ 4.55473207e-10 4.55473207e-10 -1.71854112e-09] [-4.55473207e-10 4.55473207e-10 1.71854112e-09] [-4.55473207e-10 1.71854112e-09 4.55473207e-10] [ 4.55473207e-10 -1.71854112e-09 4.55473207e-10] [-4.55473207e-10 -1.71854112e-09 -4.55473207e-10] [ 1.71854112e-09 -4.55473207e-10 4.55473207e-10] [ 1.71854112e-09 4.55473207e-10 -4.55473207e-10] [-1.71854112e-09 4.55473207e-10 4.55473207e-10] [-4.55473207e-10 -4.55473207e-10 -1.71854112e-09] [-4.55473207e-10 4.55473207e-10 1.71854112e-09] [ 1.71854112e-09 -4.55473207e-10 4.55473207e-10] [ 1.71854112e-09 4.55473207e-10 -4.55473207e-10] [-4.55473207e-10 -1.71854112e-09 -4.55473207e-10] [-4.55473207e-10 1.71854112e-09 4.55473207e-10] [ 4.55473207e-10 4.55473207e-10 1.71854112e-09] [ 4.55473207e-10 -4.55473207e-10 -1.71854112e-09] [ 4.55473207e-10 -1.71854112e-09 -4.55473207e-10] [ 4.55473207e-10 1.71854112e-09 4.55473207e-10] [-1.71854112e-09 4.55473207e-10 -4.55473207e-10] [-1.71854112e-09 -4.55473207e-10 4.55473207e-10] [-4.55473207e-10 -4.55473207e-10 1.71854112e-09] [-4.55473207e-10 4.55473207e-10 -1.71854112e-09] [ 1.71854112e-09 -4.55473207e-10 -4.55473207e-10] [ 1.71854112e-09 4.55473207e-10 4.55473207e-10] [-4.55473207e-10 1.71854112e-09 -4.55473207e-10] [-4.55473207e-10 -1.71854112e-09 4.55473207e-10] [ 4.55473207e-10 4.55473207e-10 -1.71854112e-09] [ 4.55473207e-10 -4.55473207e-10 1.71854112e-09] [ 4.55473207e-10 1.71854112e-09 -4.55473207e-10] [ 4.55473207e-10 -1.71854112e-09 4.55473207e-10] [-1.71854112e-09 -4.55473207e-10 -4.55473207e-10] [-1.71854112e-09 4.55473207e-10 4.55473207e-10] [ 4.55473207e-10 -4.55473207e-10 1.71854112e-09] [-1.71854112e-09 -4.55473207e-10 -4.55473207e-10] [ 4.55473207e-10 1.71854112e-09 -4.55473207e-10] [-4.55473207e-10 4.55473207e-10 -1.71854112e-09] [-4.55473207e-10 -1.71854112e-09 4.55473207e-10] [ 1.71854112e-09 4.55473207e-10 4.55473207e-10] [-4.55473207e-10 -4.55473207e-10 1.71854112e-09] [ 1.71854112e-09 -4.55473207e-10 -4.55473207e-10] [-4.55473207e-10 1.71854112e-09 -4.55473207e-10] [ 4.55473207e-10 4.55473207e-10 -1.71854112e-09] [ 4.55473207e-10 -1.71854112e-09 4.55473207e-10] [-1.71854112e-09 4.55473207e-10 4.55473207e-10]] stress = [ 2.08623537e-12 2.08623537e-12 2.08623537e-12 2.48057795e-28 -1.44054611e-60 6.52163871e-61] energy per atom = -4.2192505541125405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0