element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 12:47:33 -202.809573 0.244806 BFGS: 1 12:47:33 -202.814066 0.222397 BFGS: 2 12:47:34 -202.817745 0.198496 BFGS: 3 12:47:35 -202.821456 0.177963 BFGS: 4 12:47:35 -202.829152 0.233995 BFGS: 5 12:47:35 -202.838028 0.236811 BFGS: 6 12:47:35 -202.846861 0.137550 BFGS: 7 12:47:36 -202.851618 0.095509 BFGS: 8 12:47:36 -202.853116 0.053828 BFGS: 9 12:47:37 -202.853398 0.026801 BFGS: 10 12:47:37 -202.853464 0.014313 BFGS: 11 12:47:37 -202.853497 0.011743 BFGS: 12 12:47:38 -202.853517 0.007190 BFGS: 13 12:47:38 -202.853525 0.006380 BFGS: 14 12:47:38 -202.853529 0.006479 BFGS: 15 12:47:38 -202.853532 0.006483 BFGS: 16 12:47:38 -202.853538 0.006118 BFGS: 17 12:47:39 -202.853549 0.008427 BFGS: 18 12:47:39 -202.853562 0.007981 BFGS: 19 12:47:39 -202.853569 0.004137 BFGS: 20 12:47:39 -202.853571 0.001152 BFGS: 21 12:47:39 -202.853571 0.000766 BFGS: 22 12:47:40 -202.853571 0.000788 BFGS: 23 12:47:40 -202.853572 0.000922 BFGS: 24 12:47:40 -202.853572 0.000830 BFGS: 25 12:47:40 -202.853572 0.000485 BFGS: 26 12:47:41 -202.853572 0.000141 BFGS: 27 12:47:41 -202.853572 0.000025 BFGS: 28 12:47:42 -202.853572 0.000013 BFGS: 29 12:47:42 -202.853572 0.000007 BFGS: 30 12:47:42 -202.853572 0.000006 BFGS: 31 12:47:42 -202.853572 0.000004 BFGS: 32 12:47:42 -202.853572 0.000002 BFGS: 33 12:47:42 -202.853572 0.000001 BFGS: 34 12:47:42 -202.853572 0.000000 BFGS: 35 12:47:42 -202.853572 0.000000 BFGS: 36 12:47:43 -202.853572 0.000000 BFGS: 37 12:47:43 -202.853572 0.000000 BFGS: 38 12:47:43 -202.853572 0.000000 BFGS: 39 12:47:43 -202.853572 0.000000 BFGS: 40 12:47:43 -202.853572 0.000000 Minimization converged after 40 steps. Maximum force component: 6.063230292840948e-09 eV/Angstrom Maximum stress component: 6.795431744854949e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.32434694e-35 0.00000000e+00 1.71872501e-01] [0.00000000e+00 3.02211488e-35 6.71872501e-01] [0.00000000e+00 0.00000000e+00 2.96872501e-01] [0.00000000e+00 0.00000000e+00 7.96872501e-01] [8.10879019e-36 0.00000000e+00 4.21872501e-01] [0.00000000e+00 6.23909172e-36 9.21872501e-01] [3.33333333e-01 6.66666667e-01 4.68725013e-02] [6.66666667e-01 3.33333333e-01 5.46872501e-01] [3.33333333e-01 6.66666667e-01 6.09372501e-01] [6.66666667e-01 3.33333333e-01 1.09372501e-01] [3.33333333e-01 6.66666667e-01 2.34372501e-01] [6.66666667e-01 3.33333333e-01 7.34372501e-01] [3.33333333e-01 6.66666667e-01 8.59372501e-01] [6.66666667e-01 3.33333333e-01 3.59372501e-01] [3.33333333e-01 6.66666667e-01 4.84372501e-01] [6.66666667e-01 3.33333333e-01 9.84372501e-01] [0.00000000e+00 1.79414620e-36 1.24997501e-01] [2.15507884e-36 0.00000000e+00 6.24997501e-01] [0.00000000e+00 6.91064602e-36 2.49997501e-01] [8.39686643e-36 0.00000000e+00 7.49997501e-01] [0.00000000e+00 9.95876335e-36 3.74997501e-01] [5.69071566e-36 5.20409396e-37 8.74997501e-01] [3.33333333e-01 6.66666667e-01 9.99997501e-01] [6.66666667e-01 3.33333333e-01 4.99997501e-01] [3.33333333e-01 6.66666667e-01 5.62497501e-01] [6.66666667e-01 3.33333333e-01 6.24975012e-02] [3.33333333e-01 6.66666667e-01 1.87497501e-01] [6.66666667e-01 3.33333333e-01 6.87497501e-01] [3.33333333e-01 6.66666667e-01 8.12497501e-01] [6.66666667e-01 3.33333333e-01 3.12497501e-01] [3.33333333e-01 6.66666667e-01 4.37497501e-01] [6.66666667e-01 3.33333333e-01 9.37497501e-01]] cellpar = Cell([[3.0825103791100696, -1.4658945903270793e-18, -5.945875368245837e-33], [-1.5412551895550348, 2.6695322957385206, -1.1891785006139026e-32], [-7.768627170466007e-32, -2.2427780422711085e-31, 40.26974696172181]]) forces = [[ 1.01319664e-30 -3.50981611e-31 -2.28761186e-09] [-6.07917982e-31 3.50981611e-31 -2.28761186e-09] [ 4.05278655e-31 -1.38894108e-41 2.49388499e-09] [-2.02639327e-31 3.50981611e-31 2.49388499e-09] [-1.46913512e-30 1.14069023e-30 -3.75599565e-10] [ 1.17784109e-30 -6.36154169e-31 -3.75599565e-10] [-5.06598318e-32 8.77454027e-32 -4.88826492e-09] [-1.01319664e-31 1.75490805e-31 -4.88826492e-09] [-1.11451630e-30 5.26472416e-31 1.99152541e-09] [ 1.36781546e-30 -9.65199429e-31 1.99152541e-09] [ 7.59897478e-32 -1.31618104e-31 -3.10203869e-09] [ 5.98428942e-42 1.72764539e-41 -3.10203869e-09] [ 1.09874882e-41 3.17205301e-41 -5.69551554e-09] [ 1.26649580e-32 -2.19363506e-32 -5.69551554e-09] [ 1.01319664e-31 -1.75490805e-31 1.75426106e-09] [-3.38422790e-42 -9.77015869e-42 1.75426106e-09] [-2.27969243e-31 3.94854312e-31 3.23445840e-10] [-5.06598318e-31 1.75490805e-31 3.23445840e-10] [ 2.15304285e-31 -2.19363507e-32 6.06323029e-09] [-5.57258150e-31 2.63236208e-31 6.06323029e-09] [ 5.44593192e-31 -2.41299857e-31 5.28798773e-09] [-4.05278655e-31 -2.94508498e-41 5.28798773e-09] [ 7.34567562e-31 1.31618104e-31 1.88215837e-09] [-1.01319664e-31 1.75490805e-31 1.88215837e-09] [ 1.08918638e-30 -4.82599715e-31 3.22099131e-09] [ 6.58577814e-31 2.63236208e-31 3.22099131e-09] [ 3.03958991e-31 -5.26472416e-31 -9.92168084e-10] [ 5.06598318e-31 -1.75490805e-31 -9.92168084e-10] [ 1.31715563e-30 -1.75490805e-31 -4.52544270e-09] [-7.09237646e-31 5.26472416e-31 -4.52544270e-09] [ 3.03958991e-31 1.75490805e-31 -1.15084006e-09] [-2.27969243e-31 3.94854312e-31 -1.15084006e-09]] stress = [ 6.79543174e-11 6.79543174e-11 -6.25887444e-12 -1.33741001e-39 -4.63292428e-40 4.38234878e-26] energy per atom = -6.339174124287229 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0