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 15:02:34 -535.938506 8.217919 BFGS: 1 15:02:35 -548.791207 7.285586 BFGS: 2 15:02:36 -558.370920 4.135329 BFGS: 3 15:02:37 -562.292313 1.098844 BFGS: 4 15:02:38 -563.480086 1.082557 BFGS: 5 15:02:39 -565.630326 0.965985 BFGS: 6 15:02:40 -567.130234 0.743319 BFGS: 7 15:02:41 -567.947713 0.405212 BFGS: 8 15:02:42 -568.108734 0.168550 BFGS: 9 15:02:44 -568.146458 0.135414 BFGS: 10 15:02:45 -568.220301 0.092177 BFGS: 11 15:02:47 -568.221649 0.090084 BFGS: 12 15:02:48 -568.224165 0.082900 BFGS: 13 15:02:49 -568.224617 0.081838 BFGS: 14 15:02:51 -568.230488 0.069219 BFGS: 15 15:02:52 -568.237743 0.055312 BFGS: 16 15:02:53 -568.245373 0.057837 BFGS: 17 15:02:54 -568.253191 0.055943 BFGS: 18 15:02:55 -568.260593 0.048641 BFGS: 19 15:02:56 -568.266843 0.036873 BFGS: 20 15:02:57 -568.271157 0.021027 BFGS: 21 15:02:58 -568.272668 0.002267 BFGS: 22 15:02:59 -568.272686 0.001050 BFGS: 23 15:03:01 -568.272691 0.000005 BFGS: 24 15:03:02 -568.272691 0.000000 BFGS: 25 15:03:04 -568.272691 0.000000 Minimization converged after 25 steps. Maximum force component: 4.584015979587741e-09 eV/Angstrom Maximum stress component: 2.8541614866212158e-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 = [[2.05452955e-33 0.00000000e+00 6.84694060e-33] [1.48294411e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.22097893e-33] [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([[14.69207622995301, -7.18836062790778e-33, -3.0014526490414944e-32], [8.330936258933472e-33, 14.69207622995301, -1.0192986841245557e-18], [-5.945306673749329e-32, -1.0192986841245823e-18, 14.69207622995301]]) forces = [[ 1.20729214e-31 6.03646071e-32 4.71598493e-32] [-7.61408454e-65 8.11149407e-32 3.01823035e-32] [-3.77278794e-32 2.71640732e-31 -3.77278794e-33] [ 3.01823035e-32 -1.20729214e-31 -6.03646071e-32] [-9.05469106e-32 1.50911518e-32 2.11276125e-31] [ 1.50911518e-32 9.05469106e-32 -6.28191315e-51] [-4.57450538e-32 -1.05638062e-31 -6.03646071e-32] [-1.50911518e-32 -1.11297244e-31 -9.05469106e-32] [-2.25607653e-09 -2.25607653e-09 -2.25607653e-09] [ 2.25607653e-09 2.25607653e-09 -2.25607653e-09] [ 2.25607653e-09 -2.25607653e-09 2.25607653e-09] [-2.25607653e-09 2.25607653e-09 2.25607653e-09] [-2.25607653e-09 -2.25607653e-09 2.25607653e-09] [ 2.25607653e-09 2.25607653e-09 2.25607653e-09] [-2.25607653e-09 2.25607653e-09 -2.25607653e-09] [ 2.25607653e-09 -2.25607653e-09 -2.25607653e-09] [-2.25607653e-09 -2.25607653e-09 2.25607653e-09] [-2.25607653e-09 2.25607653e-09 -2.25607653e-09] [ 2.25607653e-09 -2.25607653e-09 -2.25607653e-09] [ 2.25607653e-09 2.25607653e-09 -2.25607653e-09] [ 2.25607653e-09 -2.25607653e-09 2.25607653e-09] [-2.25607653e-09 2.25607653e-09 2.25607653e-09] [-2.25607653e-09 -2.25607653e-09 -2.25607653e-09] [ 2.25607653e-09 2.25607653e-09 -2.25607653e-09] [ 2.25607653e-09 -2.25607653e-09 2.25607653e-09] [-2.25607653e-09 -2.25607653e-09 2.25607653e-09] [ 2.25607653e-09 2.25607653e-09 2.25607653e-09] [-2.25607653e-09 2.25607653e-09 -2.25607653e-09] [-2.25607653e-09 -2.25607653e-09 2.25607653e-09] [-2.25607653e-09 2.25607653e-09 -2.25607653e-09] [ 2.25607653e-09 2.25607653e-09 -2.25607653e-09] [ 2.25607653e-09 -2.25607653e-09 2.25607653e-09] [-2.25607653e-09 -2.25607653e-09 -2.25607653e-09] [-2.25607653e-09 2.25607653e-09 2.25607653e-09] [ 2.25607653e-09 2.25607653e-09 2.25607653e-09] [ 2.25607653e-09 -2.25607653e-09 -2.25607653e-09] [ 2.25607653e-09 -2.25607653e-09 -2.25607653e-09] [-2.25607653e-09 2.25607653e-09 2.25607653e-09] [-2.25607653e-09 -2.25607653e-09 -2.25607653e-09] [ 2.25607653e-09 2.25607653e-09 2.25607653e-09] [-5.40033191e-10 -5.40033191e-10 4.58401598e-09] [ 5.40033191e-10 5.40033191e-10 4.58401598e-09] [ 5.40033191e-10 -5.40033191e-10 -4.58401598e-09] [-5.40033191e-10 5.40033191e-10 -4.58401598e-09] [ 4.58401598e-09 -5.40033191e-10 -5.40033191e-10] [ 4.58401598e-09 5.40033191e-10 5.40033191e-10] [-4.58401598e-09 5.40033191e-10 -5.40033191e-10] [-4.58401598e-09 -5.40033191e-10 5.40033191e-10] [-5.40033191e-10 4.58401598e-09 -5.40033191e-10] [ 5.40033191e-10 4.58401598e-09 5.40033191e-10] [-5.40033191e-10 -4.58401598e-09 5.40033191e-10] [ 5.40033191e-10 -4.58401598e-09 -5.40033191e-10] [-5.40033191e-10 -5.40033191e-10 -4.58401598e-09] [ 5.40033191e-10 5.40033191e-10 -4.58401598e-09] [-5.40033191e-10 5.40033191e-10 4.58401598e-09] [ 5.40033191e-10 -5.40033191e-10 4.58401598e-09] [-5.40033191e-10 4.58401598e-09 5.40033191e-10] [ 5.40033191e-10 4.58401598e-09 -5.40033191e-10] [ 5.40033191e-10 -4.58401598e-09 5.40033191e-10] [-5.40033191e-10 -4.58401598e-09 -5.40033191e-10] [ 4.58401598e-09 -5.40033191e-10 5.40033191e-10] [ 4.58401598e-09 5.40033191e-10 -5.40033191e-10] [-4.58401598e-09 -5.40033191e-10 -5.40033191e-10] [-4.58401598e-09 5.40033191e-10 5.40033191e-10] [-5.40033191e-10 -5.40033191e-10 -4.58401598e-09] [-5.40033191e-10 5.40033191e-10 4.58401598e-09] [ 5.40033191e-10 -5.40033191e-10 4.58401598e-09] [-4.58401598e-09 -5.40033191e-10 -5.40033191e-10] [ 4.58401598e-09 -5.40033191e-10 5.40033191e-10] [ 4.58401598e-09 5.40033191e-10 -5.40033191e-10] [-5.40033191e-10 -4.58401598e-09 -5.40033191e-10] [ 5.40033191e-10 4.58401598e-09 -5.40033191e-10] [-5.40033191e-10 4.58401598e-09 5.40033191e-10] [ 5.40033191e-10 5.40033191e-10 4.58401598e-09] [ 5.40033191e-10 -5.40033191e-10 -4.58401598e-09] [-5.40033191e-10 5.40033191e-10 -4.58401598e-09] [ 5.40033191e-10 -4.58401598e-09 -5.40033191e-10] [-5.40033191e-10 -4.58401598e-09 5.40033191e-10] [ 5.40033191e-10 4.58401598e-09 5.40033191e-10] [-4.58401598e-09 5.40033191e-10 -5.40033191e-10] [-4.58401598e-09 -5.40033191e-10 5.40033191e-10] [ 4.58401598e-09 5.40033191e-10 5.40033191e-10] [-5.40033191e-10 -5.40033191e-10 4.58401598e-09] [ 5.40033191e-10 5.40033191e-10 4.58401598e-09] [ 5.40033191e-10 -5.40033191e-10 -4.58401598e-09] [ 4.58401598e-09 -5.40033191e-10 -5.40033191e-10] [-4.58401598e-09 5.40033191e-10 -5.40033191e-10] [-4.58401598e-09 -5.40033191e-10 5.40033191e-10] [-5.40033191e-10 4.58401598e-09 -5.40033191e-10] [ 5.40033191e-10 4.58401598e-09 5.40033191e-10] [ 5.40033191e-10 -4.58401598e-09 -5.40033191e-10] [-5.40033191e-10 -5.40033191e-10 -4.58401598e-09] [ 5.40033191e-10 5.40033191e-10 -4.58401598e-09] [-5.40033191e-10 5.40033191e-10 4.58401598e-09] [-5.40033191e-10 4.58401598e-09 5.40033191e-10] [ 5.40033191e-10 -4.58401598e-09 5.40033191e-10] [-5.40033191e-10 -4.58401598e-09 -5.40033191e-10] [ 4.58401598e-09 -5.40033191e-10 5.40033191e-10] [ 4.58401598e-09 5.40033191e-10 -5.40033191e-10] [-4.58401598e-09 5.40033191e-10 5.40033191e-10] [-5.40033191e-10 -5.40033191e-10 -4.58401598e-09] [-5.40033191e-10 5.40033191e-10 4.58401598e-09] [ 4.58401598e-09 -5.40033191e-10 5.40033191e-10] [ 4.58401598e-09 5.40033191e-10 -5.40033191e-10] [-5.40033191e-10 -4.58401598e-09 -5.40033191e-10] [-5.40033191e-10 4.58401598e-09 5.40033191e-10] [ 5.40033191e-10 5.40033191e-10 4.58401598e-09] [ 5.40033191e-10 -5.40033191e-10 -4.58401598e-09] [ 5.40033191e-10 -4.58401598e-09 -5.40033191e-10] [ 5.40033191e-10 4.58401598e-09 5.40033191e-10] [-4.58401598e-09 5.40033191e-10 -5.40033191e-10] [-4.58401598e-09 -5.40033191e-10 5.40033191e-10] [-5.40033191e-10 -5.40033191e-10 4.58401598e-09] [-5.40033191e-10 5.40033191e-10 -4.58401598e-09] [ 4.58401598e-09 -5.40033191e-10 -5.40033191e-10] [ 4.58401598e-09 5.40033191e-10 5.40033191e-10] [-5.40033191e-10 4.58401598e-09 -5.40033191e-10] [-5.40033191e-10 -4.58401598e-09 5.40033191e-10] [ 5.40033191e-10 5.40033191e-10 -4.58401598e-09] [ 5.40033191e-10 -5.40033191e-10 4.58401598e-09] [ 5.40033191e-10 4.58401598e-09 -5.40033191e-10] [ 5.40033191e-10 -4.58401598e-09 5.40033191e-10] [-4.58401598e-09 -5.40033191e-10 -5.40033191e-10] [-4.58401598e-09 5.40033191e-10 5.40033191e-10] [ 5.40033191e-10 -5.40033191e-10 4.58401598e-09] [-4.58401598e-09 -5.40033191e-10 -5.40033191e-10] [ 5.40033191e-10 4.58401598e-09 -5.40033191e-10] [-5.40033191e-10 5.40033191e-10 -4.58401598e-09] [-5.40033191e-10 -4.58401598e-09 5.40033191e-10] [ 4.58401598e-09 5.40033191e-10 5.40033191e-10] [-5.40033191e-10 -5.40033191e-10 4.58401598e-09] [ 4.58401598e-09 -5.40033191e-10 -5.40033191e-10] [-5.40033191e-10 4.58401598e-09 -5.40033191e-10] [ 5.40033191e-10 5.40033191e-10 -4.58401598e-09] [ 5.40033191e-10 -4.58401598e-09 5.40033191e-10] [-4.58401598e-09 5.40033191e-10 5.40033191e-10]] stress = [-2.85416149e-11 -2.85416149e-11 -2.85416149e-11 -9.67182576e-27 -1.52272980e-34 -1.71710776e-50] energy per atom = -4.178475670927549 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0