element(s): ['C', 'Si'] AFLOW prototype label: AB_hR22_160_11a_11a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18', 'x19', 'x20', 'x21', 'x22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0943658', '26.986364', '0.71966764', '0.41660922', '0.11365575', '0.47724741', '0.84087893', '0.20460032', '0.90148741', '0.59842666', '0.29547118', '0.65902784', '0.022779399', '0.63632199', '0.27268234', '0.57569827', '0.87878814', '0.18181002', '0.81812289', '0.45452238', '0.09086449', '0.3938832', '0.69697081', '0.99995706'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.71966764] [0. 0. 0.41660922] [0. 0. 0.11365575] [0. 0. 0.47724741] [0. 0. 0.84087893] [0. 0. 0.20460032] [0. 0. 0.90148741] [0. 0. 0.59842666] [0. 0. 0.29547118] [0. 0. 0.65902784] [0. 0. 0.0227794 ] [0. 0. 0.63632199] [0. 0. 0.27268234] [0. 0. 0.57569827] [0. 0. 0.87878814] [0. 0. 0.18181002] [0. 0. 0.81812289] [0. 0. 0.45452238] [0. 0. 0.09086449] [0. 0. 0.3938832 ] [0. 0. 0.69697081] [0. 0. 0.99995706]] spacegroup = 160 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 83.5057]] ========================================= Step Time Energy fmax BFGS: 0 13:18:51 -418.293738 0.240926 BFGS: 1 13:18:51 -418.301839 0.221088 BFGS: 2 13:18:52 -418.306525 0.205869 BFGS: 3 13:18:53 -418.310008 0.198101 BFGS: 4 13:18:53 -418.316854 0.185755 BFGS: 5 13:18:53 -418.325767 0.170012 BFGS: 6 13:18:54 -418.338418 0.151320 BFGS: 7 13:18:54 -418.351179 0.174148 BFGS: 8 13:18:54 -418.363611 0.165613 BFGS: 9 13:18:55 -418.374351 0.125780 BFGS: 10 13:18:55 -418.381372 0.073476 BFGS: 11 13:18:55 -418.382945 0.058910 BFGS: 12 13:18:55 -418.383957 0.050548 BFGS: 13 13:18:57 -418.384672 0.038276 BFGS: 14 13:18:58 -418.385085 0.025475 BFGS: 15 13:18:59 -418.385275 0.013742 BFGS: 16 13:19:00 -418.385343 0.009799 BFGS: 17 13:19:00 -418.385376 0.007050 BFGS: 18 13:19:00 -418.385395 0.006041 BFGS: 19 13:19:00 -418.385403 0.006123 BFGS: 20 13:19:01 -418.385406 0.006288 BFGS: 21 13:19:02 -418.385409 0.006376 BFGS: 22 13:19:02 -418.385415 0.006287 BFGS: 23 13:19:03 -418.385428 0.005876 BFGS: 24 13:19:04 -418.385448 0.007048 BFGS: 25 13:19:06 -418.385466 0.005421 BFGS: 26 13:19:07 -418.385475 0.002344 BFGS: 27 13:19:08 -418.385477 0.001196 BFGS: 28 13:19:09 -418.385478 0.001262 BFGS: 29 13:19:11 -418.385479 0.001664 BFGS: 30 13:19:12 -418.385481 0.001830 BFGS: 31 13:19:13 -418.385483 0.002177 BFGS: 32 13:19:14 -418.385485 0.001486 BFGS: 33 13:19:15 -418.385486 0.000495 BFGS: 34 13:19:15 -418.385486 0.000095 BFGS: 35 13:19:16 -418.385486 0.000037 BFGS: 36 13:19:17 -418.385486 0.000023 BFGS: 37 13:19:17 -418.385486 0.000008 BFGS: 38 13:19:17 -418.385486 0.000007 BFGS: 39 13:19:18 -418.385486 0.000003 BFGS: 40 13:19:18 -418.385486 0.000002 BFGS: 41 13:19:18 -418.385486 0.000001 BFGS: 42 13:19:18 -418.385486 0.000000 BFGS: 43 13:19:19 -418.385486 0.000000 BFGS: 44 13:19:19 -418.385486 0.000000 BFGS: 45 13:19:19 -418.385486 0.000000 BFGS: 46 13:19:20 -418.385486 0.000000 BFGS: 47 13:19:20 -418.385486 0.000000 BFGS: 48 13:19:20 -418.385486 0.000000 BFGS: 49 13:19:22 -418.385486 0.000000 BFGS: 50 13:19:23 -418.385486 0.000000 BFGS: 51 13:19:24 -418.385486 0.000000 BFGS: 52 13:19:24 -418.385486 0.000000 BFGS: 53 13:19:25 -418.385486 0.000000 BFGS: 54 13:19:25 -418.385486 0.000000 BFGS: 55 13:19:25 -418.385486 0.000000 BFGS: 56 13:19:25 -418.385486 0.000000 BFGS: 57 13:19:26 -418.385486 0.000000 BFGS: 58 13:19:26 -418.385486 0.000000 BFGS: 59 13:19:26 -418.385486 0.000000 BFGS: 60 13:19:26 -418.385486 0.000000 BFGS: 61 13:19:27 -418.385486 0.000000 BFGS: 62 13:19:27 -418.385486 0.000000 BFGS: 63 13:19:27 -418.385486 0.000000 Minimization converged after 63 steps. Maximum force component: 9.604040557129458e-09 eV/Angstrom Maximum stress component: 2.7232361744187493e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 3.97085228e-31 7.19673031e-01] [6.66666667e-01 3.33333333e-01 5.30063644e-02] [3.33333333e-01 6.66666667e-01 3.86339698e-01] [1.19677306e-17 2.63184395e-31 4.16642728e-01] [6.66666667e-01 3.33333333e-01 7.49976061e-01] [3.33333333e-01 6.66666667e-01 8.33093947e-02] [5.54457448e-17 6.69504163e-32 1.13612425e-01] [6.66666667e-01 3.33333333e-01 4.46945758e-01] [3.33333333e-01 6.66666667e-01 7.80279092e-01] [3.26531144e-18 2.86270746e-31 4.77248789e-01] [6.66666667e-01 3.33333333e-01 8.10582122e-01] [3.33333333e-01 6.66666667e-01 1.43915455e-01] [0.00000000e+00 4.98665170e-31 8.40885152e-01] [6.66666667e-01 3.33333333e-01 1.74218486e-01] [3.33333333e-01 6.66666667e-01 5.07551819e-01] [4.23939408e-17 1.54678548e-31 2.04521516e-01] [6.66666667e-01 3.33333333e-01 5.37854849e-01] [3.33333333e-01 6.66666667e-01 8.71188183e-01] [1.00000000e+00 4.80196089e-31 9.01491213e-01] [6.66666667e-01 3.33333333e-01 2.34824546e-01] [3.33333333e-01 6.66666667e-01 5.68157879e-01] [0.00000000e+00 4.24788848e-31 5.98460910e-01] [6.66666667e-01 3.33333333e-01 9.31794243e-01] [3.33333333e-01 6.66666667e-01 2.65127576e-01] [2.93527152e-17 1.98542614e-31 2.95430607e-01] [6.66666667e-01 3.33333333e-01 6.28763940e-01] [3.33333333e-01 6.66666667e-01 9.62097273e-01] [0.00000000e+00 4.15554308e-31 6.59066970e-01] [6.66666667e-01 3.33333333e-01 9.92400304e-01] [3.33333333e-01 6.66666667e-01 3.25733637e-01] [6.84877584e-17 2.19320329e-32 2.27033341e-02] [6.66666667e-01 3.33333333e-01 3.56036667e-01] [3.33333333e-01 6.66666667e-01 6.89370001e-01] [0.00000000e+00 3.78616147e-31 6.36339698e-01] [6.66666667e-01 3.33333333e-01 9.69673031e-01] [3.33333333e-01 6.66666667e-01 3.03006364e-01] [3.26232291e-17 1.52369913e-31 2.72703334e-01] [6.66666667e-01 3.33333333e-01 6.06036667e-01] [3.33333333e-01 6.66666667e-01 9.39370001e-01] [0.00000000e+00 3.23208906e-31 5.75733637e-01] [6.66666667e-01 3.33333333e-01 9.09066970e-01] [3.33333333e-01 6.66666667e-01 2.42400304e-01] [0.00000000e+00 5.54072411e-31 8.78763940e-01] [6.66666667e-01 3.33333333e-01 2.12097273e-01] [3.33333333e-01 6.66666667e-01 5.45430607e-01] [4.56646642e-17 1.08505847e-31 1.81794243e-01] [6.66666667e-01 3.33333333e-01 5.15127576e-01] [3.33333333e-01 6.66666667e-01 8.48460910e-01] [0.00000000e+00 5.07899710e-31 8.18157880e-01] [6.66666667e-01 3.33333333e-01 1.51491213e-01] [3.33333333e-01 6.66666667e-01 4.84824546e-01] [6.52666764e-18 3.13974366e-31 4.54521516e-01] [6.66666667e-01 3.33333333e-01 7.87854849e-01] [3.33333333e-01 6.66666667e-01 1.21188183e-01] [5.87166059e-17 6.46417812e-32 9.08851522e-02] [6.66666667e-01 3.33333333e-01 4.24218486e-01] [3.33333333e-01 6.66666667e-01 7.57551819e-01] [1.52292289e-17 2.12394424e-31 3.93915455e-01] [6.66666667e-01 3.33333333e-01 7.27248789e-01] [3.33333333e-01 6.66666667e-01 6.05821219e-02] [0.00000000e+00 4.70961549e-31 6.96945758e-01] [6.66666667e-01 3.33333333e-01 3.02790916e-02] [3.33333333e-01 6.66666667e-01 3.63612425e-01] [1.00000000e+00 7.75701375e-31 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.0825103848344764, -3.8250685538774115e-18, -1.5656909874569843e-17], [-1.5412551924172386, 2.669532300696003, 1.5688592304084166e-17], [1.9503914444805282e-17, 2.4513698957471707e-16, 83.0563532671379]]) forces = [[ 8.85274378e-28 1.11266637e-26 3.76989254e-09] [ 8.85274378e-28 1.11266637e-26 3.76989254e-09] [ 8.85274378e-28 1.11266637e-26 3.76989254e-09] [ 3.58768867e-28 4.50922404e-27 1.52779760e-09] [ 3.58768867e-28 4.50922404e-27 1.52779760e-09] [ 3.58768867e-28 4.50922404e-27 1.52779760e-09] [-1.13899030e-27 -1.43155188e-26 -4.85032793e-09] [-1.13899030e-27 -1.43155188e-26 -4.85032793e-09] [-1.13899030e-27 -1.43155188e-26 -4.85032793e-09] [-2.18545959e-27 -2.74681775e-26 -9.30666017e-09] [-2.18545959e-27 -2.74681775e-26 -9.30666017e-09] [-2.18545959e-27 -2.74681775e-26 -9.30666017e-09] [-1.16427825e-27 -1.46333530e-26 -4.95801527e-09] [-1.16427825e-27 -1.46333530e-26 -4.95801527e-09] [-1.16427825e-27 -1.46333530e-26 -4.95801527e-09] [ 1.12041959e-27 1.40675915e-26 4.76664327e-09] [ 1.12041959e-27 1.40675915e-26 4.76664327e-09] [ 1.12041959e-27 1.40675915e-26 4.76664327e-09] [ 2.25529268e-27 2.83458820e-26 9.60404056e-09] [ 2.25529268e-27 2.83458820e-26 9.60404056e-09] [ 2.25529690e-27 2.83458820e-26 9.60404056e-09] [ 1.49776477e-27 1.88248132e-26 6.37814938e-09] [ 1.49776477e-27 1.88248132e-26 6.37814938e-09] [ 1.49776477e-27 1.88248132e-26 6.37814938e-09] [-2.79080713e-28 -3.50765515e-27 -1.18844996e-09] [-2.79080713e-28 -3.50765515e-27 -1.18844996e-09] [-2.79080713e-28 -3.50765515e-27 -1.18844996e-09] [-7.44998069e-28 -9.36198350e-27 -3.17203017e-09] [-7.45150048e-28 -9.36163252e-27 -3.17203017e-09] [-7.45150048e-28 -9.36163252e-27 -3.17203017e-09] [-8.77552459e-28 -1.10296099e-26 -3.73700917e-09] [-8.77552459e-28 -1.10296099e-26 -3.73700917e-09] [-8.77552459e-28 -1.10296099e-26 -3.73700917e-09] [-6.32426485e-28 -7.94871845e-27 -2.69315361e-09] [-6.32426485e-28 -7.94871845e-27 -2.69315361e-09] [-6.32426485e-28 -7.94871845e-27 -2.69315361e-09] [ 7.57727714e-28 9.52358006e-27 3.22674204e-09] [ 7.57727714e-28 9.52358006e-27 3.22674204e-09] [ 7.57727714e-28 9.52358006e-27 3.22674204e-09] [ 1.88745838e-27 2.37236256e-26 8.03792595e-09] [ 1.88752592e-27 2.37235671e-26 8.03792595e-09] [ 1.88752592e-27 2.37235671e-26 8.03792595e-09] [ 2.16815773e-27 2.72507174e-26 9.23298117e-09] [ 2.16815773e-27 2.72507174e-26 9.23298117e-09] [ 2.16815773e-27 2.72507174e-26 9.23298117e-09] [-1.29029805e-28 -1.62172461e-27 -5.49466371e-10] [-1.29029805e-28 -1.62172461e-27 -5.49466371e-10] [-1.29029805e-28 -1.62172461e-27 -5.49466371e-10] [-1.77471354e-27 -2.23056728e-26 -7.55752058e-09] [-1.77471354e-27 -2.23056728e-26 -7.55752058e-09] [-1.77471354e-27 -2.23056728e-26 -7.55752058e-09] [-1.84899545e-27 -2.32247734e-26 -7.86924375e-09] [-1.84899545e-27 -2.32247734e-26 -7.86924375e-09] [-1.84899545e-27 -2.32247734e-26 -7.86924375e-09] [-1.88721182e-28 -2.37196192e-27 -8.03658834e-10] [-1.88721182e-28 -2.37196192e-27 -8.03658834e-10] [-1.88721182e-28 -2.37196192e-27 -8.03658834e-10] [ 8.71825312e-28 1.09576277e-26 3.71262042e-09] [ 8.71825312e-28 1.09576277e-26 3.71262042e-09] [ 8.71825312e-28 1.09576277e-26 3.71262042e-09] [ 1.35915429e-28 1.70826730e-27 5.78788425e-10] [ 1.35915429e-28 1.70826730e-27 5.78788425e-10] [ 1.35915429e-28 1.70826730e-27 5.78788425e-10] [-9.74544328e-28 -1.22486624e-26 -4.15004373e-09] [-9.74544328e-28 -1.22486624e-26 -4.15004373e-09] [-9.74654090e-28 -1.22485454e-26 -4.15004373e-09]] stress = [-2.72323617e-11 -2.72323617e-11 3.33147935e-12 -1.36553024e-28 3.82056883e-28 -1.90152455e-27] energy per atom = -6.339174030315015 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0