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_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== 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 15:21:14 -535.938506 8.217919 BFGS: 1 15:21:14 -548.791207 7.285586 BFGS: 2 15:21:16 -558.370920 4.135329 BFGS: 3 15:21:20 -562.292313 1.098844 BFGS: 4 15:21:23 -563.480086 1.082557 BFGS: 5 15:21:25 -565.630326 0.965985 BFGS: 6 15:21:27 -567.130234 0.743319 BFGS: 7 15:21:28 -567.947713 0.405212 BFGS: 8 15:21:30 -568.108734 0.168550 BFGS: 9 15:21:32 -568.146458 0.135414 BFGS: 10 15:21:35 -568.220301 0.092177 BFGS: 11 15:21:38 -568.221649 0.090084 BFGS: 12 15:21:39 -568.224165 0.082900 BFGS: 13 15:21:41 -568.224617 0.081838 BFGS: 14 15:21:43 -568.230488 0.069219 BFGS: 15 15:21:45 -568.237743 0.055312 BFGS: 16 15:21:48 -568.245373 0.057837 BFGS: 17 15:21:51 -568.253191 0.055943 BFGS: 18 15:21:54 -568.260593 0.048641 BFGS: 19 15:21:57 -568.266843 0.036873 BFGS: 20 15:22:00 -568.271157 0.021027 BFGS: 21 15:22:02 -568.272668 0.002267 BFGS: 22 15:22:04 -568.272686 0.001050 BFGS: 23 15:22:06 -568.272691 0.000005 BFGS: 24 15:22:07 -568.272691 0.000000 BFGS: 25 15:22:08 -568.272691 0.000000 Minimization converged after 25 steps. Maximum force component: 4.584008391749147e-09 eV/Angstrom Maximum stress component: 2.8541551899444968e-11 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 0.00000000e+00 0.00000000e+00] [3.85252600e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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] [9.03825281e-01 9.03825281e-01 9.03825281e-01] [9.61747193e-02 5.96174719e-01 4.03825281e-01] [5.96174719e-01 4.03825281e-01 9.61747193e-02] [4.03825281e-01 9.61747193e-02 5.96174719e-01] [6.53825281e-01 1.53825281e-01 8.46174719e-01] [3.46174719e-01 3.46174719e-01 3.46174719e-01] [1.53825281e-01 8.46174719e-01 6.53825281e-01] [8.46174719e-01 6.53825281e-01 1.53825281e-01] [1.53825281e-01 6.53825281e-01 8.46174719e-01] [6.53825281e-01 8.46174719e-01 1.53825281e-01] [8.46174719e-01 1.53825281e-01 6.53825281e-01] [5.96174719e-01 9.61747193e-02 4.03825281e-01] [9.61747193e-02 4.03825281e-01 5.96174719e-01] [4.03825281e-01 5.96174719e-01 9.61747193e-02] [9.03825281e-01 4.03825281e-01 4.03825281e-01] [9.61747193e-02 9.61747193e-02 9.03825281e-01] [5.96174719e-01 9.03825281e-01 5.96174719e-01] [6.53825281e-01 6.53825281e-01 3.46174719e-01] [3.46174719e-01 8.46174719e-01 8.46174719e-01] [1.53825281e-01 3.46174719e-01 1.53825281e-01] [1.53825281e-01 1.53825281e-01 3.46174719e-01] [6.53825281e-01 3.46174719e-01 6.53825281e-01] [5.96174719e-01 5.96174719e-01 9.03825281e-01] [9.61747193e-02 9.03825281e-01 9.61747193e-02] [4.03825281e-01 9.03825281e-01 4.03825281e-01] [9.03825281e-01 9.61747193e-02 9.61747193e-02] [8.46174719e-01 3.46174719e-01 8.46174719e-01] [3.46174719e-01 6.53825281e-01 6.53825281e-01] [3.46174719e-01 1.53825281e-01 1.53825281e-01] [9.03825281e-01 5.96174719e-01 5.96174719e-01] [4.03825281e-01 4.03825281e-01 9.03825281e-01] [8.46174719e-01 8.46174719e-01 3.46174719e-01] [4.39549082e-01 4.39549082e-01 2.57823783e-01] [5.60450918e-01 6.04509181e-02 7.57823783e-01] [6.04509181e-02 9.39549082e-01 7.42176217e-01] [9.39549082e-01 5.60450918e-01 2.42176217e-01] [2.57823783e-01 4.39549082e-01 4.39549082e-01] [7.57823783e-01 5.60450918e-01 6.04509181e-02] [7.42176217e-01 6.04509181e-02 9.39549082e-01] [2.42176217e-01 9.39549082e-01 5.60450918e-01] [4.39549082e-01 2.57823783e-01 4.39549082e-01] [6.04509181e-02 7.57823783e-01 5.60450918e-01] [9.39549082e-01 7.42176217e-01 6.04509181e-02] [5.60450918e-01 2.42176217e-01 9.39549082e-01] [1.89549082e-01 6.89549082e-01 4.92176217e-01] [8.10450918e-01 8.10450918e-01 9.92176217e-01] [6.89549082e-01 3.10450918e-01 7.82378315e-03] [3.10450918e-01 1.89549082e-01 5.07823783e-01] [1.89549082e-01 5.07823783e-01 3.10450918e-01] [3.10450918e-01 7.82378315e-03 6.89549082e-01] [8.10450918e-01 9.92176217e-01 8.10450918e-01] [6.89549082e-01 4.92176217e-01 1.89549082e-01] [7.82378315e-03 6.89549082e-01 3.10450918e-01] [5.07823783e-01 3.10450918e-01 1.89549082e-01] [4.92176217e-01 1.89549082e-01 6.89549082e-01] [9.92176217e-01 8.10450918e-01 8.10450918e-01] [6.89549082e-01 1.89549082e-01 4.92176217e-01] [1.89549082e-01 3.10450918e-01 5.07823783e-01] [3.10450918e-01 6.89549082e-01 7.82378315e-03] [4.92176217e-01 6.89549082e-01 1.89549082e-01] [5.07823783e-01 1.89549082e-01 3.10450918e-01] [7.82378315e-03 3.10450918e-01 6.89549082e-01] [1.89549082e-01 4.92176217e-01 6.89549082e-01] [3.10450918e-01 5.07823783e-01 1.89549082e-01] [6.89549082e-01 7.82378315e-03 3.10450918e-01] [6.04509181e-02 5.60450918e-01 7.57823783e-01] [5.60450918e-01 9.39549082e-01 2.42176217e-01] [9.39549082e-01 6.04509181e-02 7.42176217e-01] [6.04509181e-02 7.42176217e-01 9.39549082e-01] [9.39549082e-01 2.42176217e-01 5.60450918e-01] [5.60450918e-01 7.57823783e-01 6.04509181e-02] [2.42176217e-01 5.60450918e-01 9.39549082e-01] [7.42176217e-01 9.39549082e-01 6.04509181e-02] [7.57823783e-01 6.04509181e-02 5.60450918e-01] [4.39549082e-01 9.39549082e-01 7.57823783e-01] [5.60450918e-01 5.60450918e-01 2.57823783e-01] [6.04509181e-02 4.39549082e-01 2.42176217e-01] [2.57823783e-01 9.39549082e-01 9.39549082e-01] [7.42176217e-01 5.60450918e-01 4.39549082e-01] [2.42176217e-01 4.39549082e-01 6.04509181e-02] [4.39549082e-01 7.57823783e-01 9.39549082e-01] [6.04509181e-02 2.57823783e-01 6.04509181e-02] [5.60450918e-01 7.42176217e-01 4.39549082e-01] [1.89549082e-01 1.89549082e-01 9.92176217e-01] [8.10450918e-01 3.10450918e-01 4.92176217e-01] [6.89549082e-01 8.10450918e-01 5.07823783e-01] [1.89549082e-01 7.82378315e-03 8.10450918e-01] [8.10450918e-01 4.92176217e-01 3.10450918e-01] [6.89549082e-01 9.92176217e-01 6.89549082e-01] [7.82378315e-03 1.89549082e-01 8.10450918e-01] [5.07823783e-01 8.10450918e-01 6.89549082e-01] [9.92176217e-01 3.10450918e-01 3.10450918e-01] [6.89549082e-01 6.89549082e-01 9.92176217e-01] [1.89549082e-01 8.10450918e-01 7.82378315e-03] [5.07823783e-01 6.89549082e-01 8.10450918e-01] [7.82378315e-03 8.10450918e-01 1.89549082e-01] [1.89549082e-01 9.92176217e-01 1.89549082e-01] [6.89549082e-01 5.07823783e-01 8.10450918e-01] [6.04509181e-02 6.04509181e-02 2.57823783e-01] [5.60450918e-01 4.39549082e-01 7.42176217e-01] [6.04509181e-02 2.42176217e-01 4.39549082e-01] [5.60450918e-01 2.57823783e-01 5.60450918e-01] [2.42176217e-01 6.04509181e-02 4.39549082e-01] [7.42176217e-01 4.39549082e-01 5.60450918e-01] [9.39549082e-01 4.39549082e-01 7.57823783e-01] [4.39549082e-01 5.60450918e-01 7.42176217e-01] [7.57823783e-01 4.39549082e-01 9.39549082e-01] [2.57823783e-01 5.60450918e-01 5.60450918e-01] [9.39549082e-01 2.57823783e-01 9.39549082e-01] [4.39549082e-01 7.42176217e-01 5.60450918e-01] [3.10450918e-01 8.10450918e-01 4.92176217e-01] [8.10450918e-01 1.89549082e-01 7.82378315e-03] [8.10450918e-01 7.82378315e-03 1.89549082e-01] [3.10450918e-01 9.92176217e-01 3.10450918e-01] [9.92176217e-01 1.89549082e-01 1.89549082e-01] [4.92176217e-01 8.10450918e-01 3.10450918e-01] [8.10450918e-01 6.89549082e-01 5.07823783e-01] [9.92176217e-01 6.89549082e-01 6.89549082e-01] [8.10450918e-01 5.07823783e-01 6.89549082e-01] [4.39549082e-01 6.04509181e-02 2.42176217e-01] [4.39549082e-01 2.42176217e-01 6.04509181e-02] [2.57823783e-01 6.04509181e-02 6.04509181e-02] [9.39549082e-01 9.39549082e-01 2.57823783e-01] [7.57823783e-01 9.39549082e-01 4.39549082e-01] [9.39549082e-01 7.57823783e-01 4.39549082e-01] [3.10450918e-01 3.10450918e-01 9.92176217e-01] [3.10450918e-01 4.92176217e-01 8.10450918e-01] [4.92176217e-01 3.10450918e-01 8.10450918e-01]] cellpar = Cell([[14.692076229953011, -2.210591151429239e-33, 1.6005752863410688e-32], [-1.3555551341233357e-32, 14.692076229953011, 1.2435291269390182e-18], [-1.839369296355569e-33, 1.2435291269390334e-18, 14.692076229953011]]) forces = [[ 3.62187642e-31 -4.59830397e-50 -5.43281463e-31] [-6.03646071e-31 1.78822932e-50 2.11276125e-31] [ 3.01823035e-32 -6.94192981e-31 -3.01823035e-31] [ 9.05469106e-32 1.11674523e-30 -4.22552249e-31] [-2.11276125e-31 1.02619832e-30 -3.01823035e-32] [ 1.81093821e-31 -3.01823035e-31 -3.32005339e-31] [-2.11276125e-31 9.05469106e-31 1.81093821e-31] [ 4.07461098e-31 -1.26765675e-30 6.33828374e-31] [-2.25607106e-09 -2.25607106e-09 -2.25607106e-09] [ 2.25607106e-09 2.25607106e-09 -2.25607106e-09] [ 2.25607106e-09 -2.25607106e-09 2.25607106e-09] [-2.25607106e-09 2.25607106e-09 2.25607106e-09] [-2.25607106e-09 -2.25607106e-09 2.25607106e-09] [ 2.25607106e-09 2.25607106e-09 2.25607106e-09] [-2.25607106e-09 2.25607106e-09 -2.25607106e-09] [ 2.25607106e-09 -2.25607106e-09 -2.25607106e-09] [-2.25607106e-09 -2.25607106e-09 2.25607106e-09] [-2.25607106e-09 2.25607106e-09 -2.25607106e-09] [ 2.25607106e-09 -2.25607106e-09 -2.25607106e-09] [ 2.25607106e-09 2.25607106e-09 -2.25607106e-09] [ 2.25607106e-09 -2.25607106e-09 2.25607106e-09] [-2.25607106e-09 2.25607106e-09 2.25607106e-09] [-2.25607106e-09 -2.25607106e-09 -2.25607106e-09] [ 2.25607106e-09 2.25607106e-09 -2.25607106e-09] [ 2.25607106e-09 -2.25607106e-09 2.25607106e-09] [-2.25607106e-09 -2.25607106e-09 2.25607106e-09] [ 2.25607106e-09 2.25607106e-09 2.25607106e-09] [-2.25607106e-09 2.25607106e-09 -2.25607106e-09] [-2.25607106e-09 -2.25607106e-09 2.25607106e-09] [-2.25607106e-09 2.25607106e-09 -2.25607106e-09] [ 2.25607106e-09 2.25607106e-09 -2.25607106e-09] [ 2.25607106e-09 -2.25607106e-09 2.25607106e-09] [-2.25607106e-09 -2.25607106e-09 -2.25607106e-09] [-2.25607106e-09 2.25607106e-09 2.25607106e-09] [ 2.25607106e-09 2.25607106e-09 2.25607106e-09] [ 2.25607106e-09 -2.25607106e-09 -2.25607106e-09] [ 2.25607106e-09 -2.25607106e-09 -2.25607106e-09] [-2.25607106e-09 2.25607106e-09 2.25607106e-09] [-2.25607106e-09 -2.25607106e-09 -2.25607106e-09] [ 2.25607106e-09 2.25607106e-09 2.25607106e-09] [-5.40019395e-10 -5.40019395e-10 4.58400839e-09] [ 5.40019395e-10 5.40019395e-10 4.58400839e-09] [ 5.40019395e-10 -5.40019395e-10 -4.58400839e-09] [-5.40019395e-10 5.40019395e-10 -4.58400839e-09] [ 4.58400839e-09 -5.40019395e-10 -5.40019395e-10] [ 4.58400839e-09 5.40019395e-10 5.40019395e-10] [-4.58400839e-09 5.40019395e-10 -5.40019395e-10] [-4.58400839e-09 -5.40019395e-10 5.40019395e-10] [-5.40019395e-10 4.58400839e-09 -5.40019395e-10] [ 5.40019395e-10 4.58400839e-09 5.40019395e-10] [-5.40019395e-10 -4.58400839e-09 5.40019395e-10] [ 5.40019395e-10 -4.58400839e-09 -5.40019395e-10] [-5.40019395e-10 -5.40019395e-10 -4.58400839e-09] [ 5.40019395e-10 5.40019395e-10 -4.58400839e-09] [-5.40019395e-10 5.40019395e-10 4.58400839e-09] [ 5.40019395e-10 -5.40019395e-10 4.58400839e-09] [-5.40019395e-10 4.58400839e-09 5.40019395e-10] [ 5.40019395e-10 4.58400839e-09 -5.40019395e-10] [ 5.40019395e-10 -4.58400839e-09 5.40019395e-10] [-5.40019395e-10 -4.58400839e-09 -5.40019395e-10] [ 4.58400839e-09 -5.40019395e-10 5.40019395e-10] [ 4.58400839e-09 5.40019395e-10 -5.40019395e-10] [-4.58400839e-09 -5.40019395e-10 -5.40019395e-10] [-4.58400839e-09 5.40019395e-10 5.40019395e-10] [-5.40019395e-10 -5.40019395e-10 -4.58400839e-09] [-5.40019395e-10 5.40019395e-10 4.58400839e-09] [ 5.40019395e-10 -5.40019395e-10 4.58400839e-09] [-4.58400839e-09 -5.40019395e-10 -5.40019395e-10] [ 4.58400839e-09 -5.40019395e-10 5.40019395e-10] [ 4.58400839e-09 5.40019395e-10 -5.40019395e-10] [-5.40019395e-10 -4.58400839e-09 -5.40019395e-10] [ 5.40019395e-10 4.58400839e-09 -5.40019395e-10] [-5.40019395e-10 4.58400839e-09 5.40019395e-10] [ 5.40019395e-10 5.40019395e-10 4.58400839e-09] [ 5.40019395e-10 -5.40019395e-10 -4.58400839e-09] [-5.40019395e-10 5.40019395e-10 -4.58400839e-09] [ 5.40019395e-10 -4.58400839e-09 -5.40019395e-10] [-5.40019395e-10 -4.58400839e-09 5.40019395e-10] [ 5.40019395e-10 4.58400839e-09 5.40019395e-10] [-4.58400839e-09 5.40019395e-10 -5.40019395e-10] [-4.58400839e-09 -5.40019395e-10 5.40019395e-10] [ 4.58400839e-09 5.40019395e-10 5.40019395e-10] [-5.40019395e-10 -5.40019395e-10 4.58400839e-09] [ 5.40019395e-10 5.40019395e-10 4.58400839e-09] [ 5.40019395e-10 -5.40019395e-10 -4.58400839e-09] [ 4.58400839e-09 -5.40019395e-10 -5.40019395e-10] [-4.58400839e-09 5.40019395e-10 -5.40019395e-10] [-4.58400839e-09 -5.40019395e-10 5.40019395e-10] [-5.40019395e-10 4.58400839e-09 -5.40019395e-10] [ 5.40019395e-10 4.58400839e-09 5.40019395e-10] [ 5.40019395e-10 -4.58400839e-09 -5.40019395e-10] [-5.40019395e-10 -5.40019395e-10 -4.58400839e-09] [ 5.40019395e-10 5.40019395e-10 -4.58400839e-09] [-5.40019395e-10 5.40019395e-10 4.58400839e-09] [-5.40019395e-10 4.58400839e-09 5.40019395e-10] [ 5.40019395e-10 -4.58400839e-09 5.40019395e-10] [-5.40019395e-10 -4.58400839e-09 -5.40019395e-10] [ 4.58400839e-09 -5.40019395e-10 5.40019395e-10] [ 4.58400839e-09 5.40019395e-10 -5.40019395e-10] [-4.58400839e-09 5.40019395e-10 5.40019395e-10] [-5.40019395e-10 -5.40019395e-10 -4.58400839e-09] [-5.40019395e-10 5.40019395e-10 4.58400839e-09] [ 4.58400839e-09 -5.40019395e-10 5.40019395e-10] [ 4.58400839e-09 5.40019395e-10 -5.40019395e-10] [-5.40019395e-10 -4.58400839e-09 -5.40019395e-10] [-5.40019395e-10 4.58400839e-09 5.40019395e-10] [ 5.40019395e-10 5.40019395e-10 4.58400839e-09] [ 5.40019395e-10 -5.40019395e-10 -4.58400839e-09] [ 5.40019395e-10 -4.58400839e-09 -5.40019395e-10] [ 5.40019395e-10 4.58400839e-09 5.40019395e-10] [-4.58400839e-09 5.40019395e-10 -5.40019395e-10] [-4.58400839e-09 -5.40019395e-10 5.40019395e-10] [-5.40019395e-10 -5.40019395e-10 4.58400839e-09] [-5.40019395e-10 5.40019395e-10 -4.58400839e-09] [ 4.58400839e-09 -5.40019395e-10 -5.40019395e-10] [ 4.58400839e-09 5.40019395e-10 5.40019395e-10] [-5.40019395e-10 4.58400839e-09 -5.40019395e-10] [-5.40019395e-10 -4.58400839e-09 5.40019395e-10] [ 5.40019395e-10 5.40019395e-10 -4.58400839e-09] [ 5.40019395e-10 -5.40019395e-10 4.58400839e-09] [ 5.40019395e-10 4.58400839e-09 -5.40019395e-10] [ 5.40019395e-10 -4.58400839e-09 5.40019395e-10] [-4.58400839e-09 -5.40019395e-10 -5.40019395e-10] [-4.58400839e-09 5.40019395e-10 5.40019395e-10] [ 5.40019395e-10 -5.40019395e-10 4.58400839e-09] [-4.58400839e-09 -5.40019395e-10 -5.40019395e-10] [ 5.40019395e-10 4.58400839e-09 -5.40019395e-10] [-5.40019395e-10 5.40019395e-10 -4.58400839e-09] [-5.40019395e-10 -4.58400839e-09 5.40019395e-10] [ 4.58400839e-09 5.40019395e-10 5.40019395e-10] [-5.40019395e-10 -5.40019395e-10 4.58400839e-09] [ 4.58400839e-09 -5.40019395e-10 -5.40019395e-10] [-5.40019395e-10 4.58400839e-09 -5.40019395e-10] [ 5.40019395e-10 5.40019395e-10 -4.58400839e-09] [ 5.40019395e-10 -4.58400839e-09 5.40019395e-10] [-4.58400839e-09 5.40019395e-10 5.40019395e-10]] stress = [-2.85415519e-11 -2.85415519e-11 -2.85415519e-11 9.07597897e-28 5.71023673e-35 -5.72650933e-51] energy per atom = -4.178475670927551 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0