element(s): ['C', 'Si'] AFLOW prototype label: AB_hR14_160_7a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946842', '17.168344', '0.9642104', '0.58332227', '0.20240098', '0.82131012', '0.10711776', '0.39282761', '0.67860791', '6.4307886e-06', '0.6190462', '0.23813104', '0.85712052', '0.14281281', '0.42855833', '0.71431631'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.9642104 ] [0. 0. 0.58332227] [0. 0. 0.20240098] [0. 0. 0.82131012] [0. 0. 0.10711776] [0. 0. 0.39282761] [0. 0. 0.67860791] [0. 0. 0. ] [0. 0. 0.6190462 ] [0. 0. 0.23813104] [0. 0. 0.85712052] [0. 0. 0.14281281] [0. 0. 0.42855833] [0. 0. 0.71431631]] spacegroup = 160 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 53.1306]] ========================================= Step Time Energy fmax BFGS: 0 13:14:47 -260.097923 0.712254 BFGS: 1 13:14:47 -260.120031 0.687076 BFGS: 2 13:14:47 -260.204698 0.627746 BFGS: 3 13:14:47 -260.277255 0.592566 BFGS: 4 13:14:47 -260.346282 0.561316 BFGS: 5 13:14:47 -260.413153 0.621919 BFGS: 6 13:14:47 -260.477556 0.645561 BFGS: 7 13:14:47 -260.538697 0.641177 BFGS: 8 13:14:47 -260.595655 0.614826 BFGS: 9 13:14:47 -260.647525 0.570809 BFGS: 10 13:14:47 -260.693473 0.512207 BFGS: 11 13:14:48 -260.732748 0.441178 BFGS: 12 13:14:48 -260.764675 0.359070 BFGS: 13 13:14:48 -260.788629 0.266320 BFGS: 14 13:14:48 -260.803988 0.161997 BFGS: 15 13:14:48 -260.810016 0.040992 BFGS: 16 13:14:48 -260.810273 0.024165 BFGS: 17 13:14:49 -260.810608 0.014299 BFGS: 18 13:14:49 -260.810639 0.009976 BFGS: 19 13:14:49 -260.810654 0.008586 BFGS: 20 13:14:49 -260.810667 0.008028 BFGS: 21 13:14:49 -260.810682 0.007388 BFGS: 22 13:14:49 -260.810695 0.007942 BFGS: 23 13:14:49 -260.810706 0.005298 BFGS: 24 13:14:49 -260.810713 0.004490 BFGS: 25 13:14:49 -260.810716 0.005070 BFGS: 26 13:14:49 -260.810718 0.005502 BFGS: 27 13:14:49 -260.810721 0.005833 BFGS: 28 13:14:49 -260.810728 0.005725 BFGS: 29 13:14:49 -260.810739 0.004477 BFGS: 30 13:14:50 -260.810748 0.002079 BFGS: 31 13:14:50 -260.810752 0.000856 BFGS: 32 13:14:51 -260.810753 0.000266 BFGS: 33 13:14:51 -260.810753 0.000075 BFGS: 34 13:14:51 -260.810753 0.000028 BFGS: 35 13:14:52 -260.810753 0.000009 BFGS: 36 13:14:52 -260.810753 0.000005 BFGS: 37 13:14:52 -260.810753 0.000004 BFGS: 38 13:14:53 -260.810753 0.000002 BFGS: 39 13:14:53 -260.810753 0.000001 BFGS: 40 13:14:53 -260.810753 0.000001 BFGS: 41 13:14:53 -260.810753 0.000001 BFGS: 42 13:14:53 -260.810753 0.000001 BFGS: 43 13:14:54 -260.810753 0.000000 BFGS: 44 13:14:54 -260.810753 0.000000 BFGS: 45 13:14:54 -260.810753 0.000000 BFGS: 46 13:14:54 -260.810753 0.000000 BFGS: 47 13:14:54 -260.810753 0.000000 BFGS: 48 13:14:55 -260.810753 0.000000 BFGS: 49 13:14:55 -260.810753 0.000000 BFGS: 50 13:14:55 -260.810753 0.000000 BFGS: 51 13:14:55 -260.810753 0.000000 BFGS: 52 13:14:55 -260.810753 0.000000 BFGS: 53 13:14:55 -260.810753 0.000000 BFGS: 54 13:14:56 -260.810753 0.000000 BFGS: 55 13:14:56 -260.810753 0.000000 BFGS: 56 13:14:56 -260.810753 0.000000 Minimization converged after 56 steps. Maximum force component: 8.065028649547244e-09 eV/Angstrom Maximum stress component: 1.9154118892955526e-10 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', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.05048156e-18 2.96515830e-18 9.64270161e-01] [6.66666667e-01 3.33333333e-01 2.97603495e-01] [3.33333333e-01 6.66666667e-01 6.30936828e-01] [4.71574273e-17 3.45216328e-17 5.83317780e-01] [6.66666667e-01 3.33333333e-01 9.16651114e-01] [3.33333333e-01 6.66666667e-01 2.49984447e-01] [9.02681260e-17 6.60808545e-17 2.02365400e-01] [6.66666667e-01 3.33333333e-01 5.35698733e-01] [3.33333333e-01 6.66666667e-01 8.69032066e-01] [2.02231951e-17 1.48044063e-17 8.21413019e-01] [6.66666667e-01 3.33333333e-01 1.54746352e-01] [3.33333333e-01 6.66666667e-01 4.88079685e-01] [1.01051787e-16 7.39750425e-17 1.07127304e-01] [6.66666667e-01 3.33333333e-01 4.40460638e-01] [3.33333333e-01 6.66666667e-01 7.73793971e-01] [6.87166263e-17 5.03040618e-17 3.92841590e-01] [6.66666667e-01 3.33333333e-01 7.26174923e-01] [3.33333333e-01 6.66666667e-01 5.95082567e-02] [3.63734921e-17 2.66272443e-17 6.78555876e-01] [6.66666667e-01 3.33333333e-01 1.18892091e-02] [3.33333333e-01 6.66666667e-01 3.45222542e-01] [1.13174821e-16 8.28497188e-17 9.99984447e-01] [6.66666667e-01 3.33333333e-01 3.33317780e-01] [3.33333333e-01 6.66666667e-01 6.66651114e-01] [4.31143780e-17 3.15619152e-17 6.19032066e-01] [6.66666667e-01 3.33333333e-01 9.52365400e-01] [3.33333333e-01 6.66666667e-01 2.85698733e-01] [8.62243829e-17 6.31206291e-17 2.38079685e-01] [6.66666667e-01 3.33333333e-01 5.71413019e-01] [3.33333333e-01 6.66666667e-01 9.04746352e-01] [1.61703595e-17 1.18375247e-17 8.57127304e-01] [6.66666667e-01 3.33333333e-01 1.90460638e-01] [3.33333333e-01 6.66666667e-01 5.23793971e-01] [9.70120065e-17 7.10177177e-17 1.42841590e-01] [6.66666667e-01 3.33333333e-01 4.76174923e-01] [3.33333333e-01 6.66666667e-01 8.09508257e-01] [6.46728085e-17 4.73437817e-17 4.28555876e-01] [6.66666667e-01 3.33333333e-01 7.61889209e-01] [3.33333333e-01 6.66666667e-01 9.52225424e-02] [3.23322004e-17 2.36688134e-17 7.14270161e-01] [6.66666667e-01 3.33333333e-01 4.76034948e-02] [3.33333333e-01 6.66666667e-01 3.80936828e-01]] cellpar = Cell([[3.045601032702333, -1.8302213405104102e-18, 3.749333497763861e-17], [-1.5228005163511664, 2.637567864112342, 7.306146065627806e-16], [8.634015047650148e-16, 1.5078349854984982e-14, 52.221179436598945]]) forces = [[-2.75909638e-26 -4.81845588e-25 -1.66878638e-09] [-2.75909638e-26 -4.81845588e-25 -1.66878638e-09] [-2.75908971e-26 -4.81845646e-25 -1.66878638e-09] [ 1.33343558e-25 2.32869738e-24 8.06502865e-09] [ 1.33343558e-25 2.32869738e-24 8.06502865e-09] [ 1.33343558e-25 2.32869738e-24 8.06502865e-09] [-5.61938099e-26 -9.81362577e-25 -3.39877452e-09] [-5.61938099e-26 -9.81362577e-25 -3.39877452e-09] [-5.61938099e-26 -9.81362577e-25 -3.39877452e-09] [ 1.00545562e-25 1.75590697e-24 6.08127267e-09] [ 1.00545562e-25 1.75590697e-24 6.08127267e-09] [ 1.00545562e-25 1.75590697e-24 6.08127267e-09] [-5.36006729e-26 -9.36065305e-25 -3.24189728e-09] [-5.36006062e-26 -9.36065363e-25 -3.24189728e-09] [-5.36006062e-26 -9.36065363e-25 -3.24189728e-09] [ 1.71559273e-26 2.99609246e-25 1.03764327e-09] [ 1.71559273e-26 2.99609246e-25 1.03764327e-09] [ 1.71559273e-26 2.99609246e-25 1.03764327e-09] [-1.45607060e-26 -2.54282419e-25 -8.80662672e-10] [-1.45607477e-26 -2.54282187e-25 -8.80662672e-10] [-1.45607477e-26 -2.54282187e-25 -8.80662672e-10] [-1.09176432e-25 -1.90664532e-24 -6.60332651e-09] [-1.09176432e-25 -1.90664532e-24 -6.60332651e-09] [-1.09176432e-25 -1.90664532e-24 -6.60332651e-09] [ 3.22562214e-26 5.63319138e-25 1.95095551e-09] [ 3.22562214e-26 5.63319138e-25 1.95095551e-09] [ 3.22562214e-26 5.63319138e-25 1.95095551e-09] [ 4.19944759e-26 7.33381830e-25 2.53993896e-09] [ 4.19944759e-26 7.33381830e-25 2.53993896e-09] [ 4.19947429e-26 7.33381830e-25 2.53993896e-09] [-5.55172102e-26 -9.69546658e-25 -3.35785219e-09] [-5.55172185e-26 -9.69546658e-25 -3.35785219e-09] [-5.55172185e-26 -9.69546658e-25 -3.35785219e-09] [ 5.21717265e-26 9.11131136e-25 3.15553883e-09] [ 5.21717265e-26 9.11131136e-25 3.15553883e-09] [ 5.21717265e-26 9.11131136e-25 3.15553883e-09] [-1.15458489e-25 -2.01635448e-24 -6.98328466e-09] [-1.15458489e-25 -2.01635448e-24 -6.98328466e-09] [-1.15458464e-25 -2.01635451e-24 -6.98328466e-09] [ 5.46310497e-26 9.54056254e-25 3.30420553e-09] [ 5.46307827e-26 9.54056254e-25 3.30420553e-09] [ 5.46310497e-26 9.54056254e-25 3.30420553e-09]] stress = [-1.00166901e-10 -1.00166901e-10 1.91541189e-10 -3.66370461e-25 5.89708792e-25 1.04718589e-26] energy per atom = -6.209779826423725 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0