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_1994_SiC__MO_794973922560_000 ==== 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 15:04:35 -553.011516 6.833493 BFGS: 1 15:04:35 -563.435084 5.466251 BFGS: 2 15:04:36 -569.923310 2.005939 BFGS: 3 15:04:36 -571.226547 0.685947 BFGS: 4 15:04:36 -571.800859 0.613319 BFGS: 5 15:04:36 -572.746342 0.406864 BFGS: 6 15:04:36 -573.177951 0.375331 BFGS: 7 15:04:36 -573.386292 0.313584 BFGS: 8 15:04:37 -573.629707 0.159851 BFGS: 9 15:04:37 -573.663501 0.146405 BFGS: 10 15:04:37 -573.676013 0.140117 BFGS: 11 15:04:37 -573.688260 0.135582 BFGS: 12 15:04:37 -573.694143 0.135467 BFGS: 13 15:04:38 -573.696280 0.136602 BFGS: 14 15:04:38 -573.698303 0.137005 BFGS: 15 15:04:38 -573.703612 0.135531 BFGS: 16 15:04:39 -573.715356 0.128072 BFGS: 17 15:04:39 -573.727796 0.118397 BFGS: 18 15:04:39 -573.741275 0.107492 BFGS: 19 15:04:40 -573.755244 0.095769 BFGS: 20 15:04:40 -573.769053 0.083441 BFGS: 21 15:04:40 -573.782059 0.070643 BFGS: 22 15:04:41 -573.793685 0.057681 BFGS: 23 15:04:41 -573.803447 0.046331 BFGS: 24 15:04:41 -573.810961 0.033557 BFGS: 25 15:04:41 -573.815913 0.019515 BFGS: 26 15:04:42 -573.818018 0.004060 BFGS: 27 15:04:42 -573.818073 0.000743 BFGS: 28 15:04:42 -573.818075 0.000345 BFGS: 29 15:04:42 -573.818075 0.000007 BFGS: 30 15:04:43 -573.818075 0.000000 BFGS: 31 15:04:43 -573.818075 0.000000 BFGS: 32 15:04:43 -573.818075 0.000000 Minimization converged after 32 steps. Maximum force component: 1.7185453560798304e-09 eV/Angstrom Maximum stress component: 2.0860677452701713e-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 = [[6.67384301e-33 0.00000000e+00 0.00000000e+00] [1.28702525e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.07683943e-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, 3.262183827601567e-33, 3.4669806861373936e-33], [8.744266386377404e-33, 14.665719962357333, -2.7711309119521957e-18], [-8.660949037019504e-32, -2.7711309119521183e-18, 14.665719962357333]]) forces = [[-3.01281592e-32 -1.69353207e-31 1.05448557e-31] [-1.16746617e-31 -1.50640796e-32 -1.88300995e-32] [ 6.40223383e-32 -4.51922388e-32 8.53920641e-51] [-5.27242786e-32 1.09214577e-31 4.51922388e-32] [ 7.53203980e-32 -3.01281592e-32 -1.50640796e-32] [ 3.01281592e-32 1.50640796e-31 -9.03844775e-32] [-2.25961194e-32 7.53203980e-33 7.53203980e-32] [-6.02563184e-32 -1.60055846e-32 3.02430227e-51] [-7.43500438e-10 -7.43500438e-10 -7.43500438e-10] [ 7.43500438e-10 7.43500438e-10 -7.43500438e-10] [ 7.43500438e-10 -7.43500438e-10 7.43500438e-10] [-7.43500438e-10 7.43500438e-10 7.43500438e-10] [-7.43500438e-10 -7.43500438e-10 7.43500438e-10] [ 7.43500438e-10 7.43500438e-10 7.43500438e-10] [-7.43500438e-10 7.43500438e-10 -7.43500438e-10] [ 7.43500438e-10 -7.43500438e-10 -7.43500438e-10] [-7.43500438e-10 -7.43500438e-10 7.43500438e-10] [-7.43500438e-10 7.43500438e-10 -7.43500438e-10] [ 7.43500438e-10 -7.43500438e-10 -7.43500438e-10] [ 7.43500438e-10 7.43500438e-10 -7.43500438e-10] [ 7.43500438e-10 -7.43500438e-10 7.43500438e-10] [-7.43500438e-10 7.43500438e-10 7.43500438e-10] [-7.43500438e-10 -7.43500438e-10 -7.43500438e-10] [ 7.43500438e-10 7.43500438e-10 -7.43500438e-10] [ 7.43500438e-10 -7.43500438e-10 7.43500438e-10] [-7.43500438e-10 -7.43500438e-10 7.43500438e-10] [ 7.43500438e-10 7.43500438e-10 7.43500438e-10] [-7.43500438e-10 7.43500438e-10 -7.43500438e-10] [-7.43500438e-10 -7.43500438e-10 7.43500438e-10] [-7.43500438e-10 7.43500438e-10 -7.43500438e-10] [ 7.43500438e-10 7.43500438e-10 -7.43500438e-10] [ 7.43500438e-10 -7.43500438e-10 7.43500438e-10] [-7.43500438e-10 -7.43500438e-10 -7.43500438e-10] [-7.43500438e-10 7.43500438e-10 7.43500438e-10] [ 7.43500438e-10 7.43500438e-10 7.43500438e-10] [ 7.43500438e-10 -7.43500438e-10 -7.43500438e-10] [ 7.43500438e-10 -7.43500438e-10 -7.43500438e-10] [-7.43500438e-10 7.43500438e-10 7.43500438e-10] [-7.43500438e-10 -7.43500438e-10 -7.43500438e-10] [ 7.43500438e-10 7.43500438e-10 7.43500438e-10] [-4.55455779e-10 -4.55455779e-10 1.71854536e-09] [ 4.55455779e-10 4.55455779e-10 1.71854536e-09] [ 4.55455779e-10 -4.55455779e-10 -1.71854536e-09] [-4.55455779e-10 4.55455779e-10 -1.71854536e-09] [ 1.71854536e-09 -4.55455779e-10 -4.55455779e-10] [ 1.71854536e-09 4.55455779e-10 4.55455779e-10] [-1.71854536e-09 4.55455779e-10 -4.55455779e-10] [-1.71854536e-09 -4.55455779e-10 4.55455779e-10] [-4.55455779e-10 1.71854536e-09 -4.55455779e-10] [ 4.55455779e-10 1.71854536e-09 4.55455779e-10] [-4.55455779e-10 -1.71854536e-09 4.55455779e-10] [ 4.55455779e-10 -1.71854536e-09 -4.55455779e-10] [-4.55455779e-10 -4.55455779e-10 -1.71854536e-09] [ 4.55455779e-10 4.55455779e-10 -1.71854536e-09] [-4.55455779e-10 4.55455779e-10 1.71854536e-09] [ 4.55455779e-10 -4.55455779e-10 1.71854536e-09] [-4.55455779e-10 1.71854536e-09 4.55455779e-10] [ 4.55455779e-10 1.71854536e-09 -4.55455779e-10] [ 4.55455779e-10 -1.71854536e-09 4.55455779e-10] [-4.55455779e-10 -1.71854536e-09 -4.55455779e-10] [ 1.71854536e-09 -4.55455779e-10 4.55455779e-10] [ 1.71854536e-09 4.55455779e-10 -4.55455779e-10] [-1.71854536e-09 -4.55455779e-10 -4.55455779e-10] [-1.71854536e-09 4.55455779e-10 4.55455779e-10] [-4.55455779e-10 -4.55455779e-10 -1.71854536e-09] [-4.55455779e-10 4.55455779e-10 1.71854536e-09] [ 4.55455779e-10 -4.55455779e-10 1.71854536e-09] [-1.71854536e-09 -4.55455779e-10 -4.55455779e-10] [ 1.71854536e-09 -4.55455779e-10 4.55455779e-10] [ 1.71854536e-09 4.55455779e-10 -4.55455779e-10] [-4.55455779e-10 -1.71854536e-09 -4.55455779e-10] [ 4.55455779e-10 1.71854536e-09 -4.55455779e-10] [-4.55455779e-10 1.71854536e-09 4.55455779e-10] [ 4.55455779e-10 4.55455779e-10 1.71854536e-09] [ 4.55455779e-10 -4.55455779e-10 -1.71854536e-09] [-4.55455779e-10 4.55455779e-10 -1.71854536e-09] [ 4.55455779e-10 -1.71854536e-09 -4.55455779e-10] [-4.55455779e-10 -1.71854536e-09 4.55455779e-10] [ 4.55455779e-10 1.71854536e-09 4.55455779e-10] [-1.71854536e-09 4.55455779e-10 -4.55455779e-10] [-1.71854536e-09 -4.55455779e-10 4.55455779e-10] [ 1.71854536e-09 4.55455779e-10 4.55455779e-10] [-4.55455779e-10 -4.55455779e-10 1.71854536e-09] [ 4.55455779e-10 4.55455779e-10 1.71854536e-09] [ 4.55455779e-10 -4.55455779e-10 -1.71854536e-09] [ 1.71854536e-09 -4.55455779e-10 -4.55455779e-10] [-1.71854536e-09 4.55455779e-10 -4.55455779e-10] [-1.71854536e-09 -4.55455779e-10 4.55455779e-10] [-4.55455779e-10 1.71854536e-09 -4.55455779e-10] [ 4.55455779e-10 1.71854536e-09 4.55455779e-10] [ 4.55455779e-10 -1.71854536e-09 -4.55455779e-10] [-4.55455779e-10 -4.55455779e-10 -1.71854536e-09] [ 4.55455779e-10 4.55455779e-10 -1.71854536e-09] [-4.55455779e-10 4.55455779e-10 1.71854536e-09] [-4.55455779e-10 1.71854536e-09 4.55455779e-10] [ 4.55455779e-10 -1.71854536e-09 4.55455779e-10] [-4.55455779e-10 -1.71854536e-09 -4.55455779e-10] [ 1.71854536e-09 -4.55455779e-10 4.55455779e-10] [ 1.71854536e-09 4.55455779e-10 -4.55455779e-10] [-1.71854536e-09 4.55455779e-10 4.55455779e-10] [-4.55455779e-10 -4.55455779e-10 -1.71854536e-09] [-4.55455779e-10 4.55455779e-10 1.71854536e-09] [ 1.71854536e-09 -4.55455779e-10 4.55455779e-10] [ 1.71854536e-09 4.55455779e-10 -4.55455779e-10] [-4.55455779e-10 -1.71854536e-09 -4.55455779e-10] [-4.55455779e-10 1.71854536e-09 4.55455779e-10] [ 4.55455779e-10 4.55455779e-10 1.71854536e-09] [ 4.55455779e-10 -4.55455779e-10 -1.71854536e-09] [ 4.55455779e-10 -1.71854536e-09 -4.55455779e-10] [ 4.55455779e-10 1.71854536e-09 4.55455779e-10] [-1.71854536e-09 4.55455779e-10 -4.55455779e-10] [-1.71854536e-09 -4.55455779e-10 4.55455779e-10] [-4.55455779e-10 -4.55455779e-10 1.71854536e-09] [-4.55455779e-10 4.55455779e-10 -1.71854536e-09] [ 1.71854536e-09 -4.55455779e-10 -4.55455779e-10] [ 1.71854536e-09 4.55455779e-10 4.55455779e-10] [-4.55455779e-10 1.71854536e-09 -4.55455779e-10] [-4.55455779e-10 -1.71854536e-09 4.55455779e-10] [ 4.55455779e-10 4.55455779e-10 -1.71854536e-09] [ 4.55455779e-10 -4.55455779e-10 1.71854536e-09] [ 4.55455779e-10 1.71854536e-09 -4.55455779e-10] [ 4.55455779e-10 -1.71854536e-09 4.55455779e-10] [-1.71854536e-09 -4.55455779e-10 -4.55455779e-10] [-1.71854536e-09 4.55455779e-10 4.55455779e-10] [ 4.55455779e-10 -4.55455779e-10 1.71854536e-09] [-1.71854536e-09 -4.55455779e-10 -4.55455779e-10] [ 4.55455779e-10 1.71854536e-09 -4.55455779e-10] [-4.55455779e-10 4.55455779e-10 -1.71854536e-09] [-4.55455779e-10 -1.71854536e-09 4.55455779e-10] [ 1.71854536e-09 4.55455779e-10 4.55455779e-10] [-4.55455779e-10 -4.55455779e-10 1.71854536e-09] [ 1.71854536e-09 -4.55455779e-10 -4.55455779e-10] [-4.55455779e-10 1.71854536e-09 -4.55455779e-10] [ 4.55455779e-10 4.55455779e-10 -1.71854536e-09] [ 4.55455779e-10 -1.71854536e-09 4.55455779e-10] [-1.71854536e-09 4.55455779e-10 4.55455779e-10]] stress = [ 2.08606775e-12 2.08606775e-12 2.08606775e-12 7.08640911e-28 -1.52820781e-34 3.77507111e-50] 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