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 11:29:34 -418.293738 0.240926 BFGS: 1 11:29:35 -418.301839 0.221088 BFGS: 2 11:29:35 -418.306525 0.205869 BFGS: 3 11:29:35 -418.310008 0.198101 BFGS: 4 11:29:35 -418.316854 0.185755 BFGS: 5 11:29:35 -418.325767 0.170012 BFGS: 6 11:29:35 -418.338418 0.151320 BFGS: 7 11:29:35 -418.351179 0.174148 BFGS: 8 11:29:35 -418.363611 0.165613 BFGS: 9 11:29:35 -418.374351 0.125780 BFGS: 10 11:29:35 -418.381372 0.073476 BFGS: 11 11:29:35 -418.382945 0.058910 BFGS: 12 11:29:35 -418.383957 0.050548 BFGS: 13 11:29:35 -418.384672 0.038276 BFGS: 14 11:29:36 -418.385085 0.025475 BFGS: 15 11:29:36 -418.385275 0.013742 BFGS: 16 11:29:36 -418.385343 0.009799 BFGS: 17 11:29:36 -418.385376 0.007050 BFGS: 18 11:29:36 -418.385395 0.006041 BFGS: 19 11:29:36 -418.385403 0.006123 BFGS: 20 11:29:36 -418.385406 0.006288 BFGS: 21 11:29:36 -418.385409 0.006376 BFGS: 22 11:29:36 -418.385415 0.006287 BFGS: 23 11:29:36 -418.385428 0.005876 BFGS: 24 11:29:37 -418.385448 0.007048 BFGS: 25 11:29:37 -418.385466 0.005421 BFGS: 26 11:29:37 -418.385475 0.002344 BFGS: 27 11:29:37 -418.385477 0.001196 BFGS: 28 11:29:38 -418.385478 0.001262 BFGS: 29 11:29:38 -418.385479 0.001664 BFGS: 30 11:29:38 -418.385481 0.001830 BFGS: 31 11:29:39 -418.385483 0.002177 BFGS: 32 11:29:39 -418.385485 0.001486 BFGS: 33 11:29:40 -418.385486 0.000495 BFGS: 34 11:29:41 -418.385486 0.000095 BFGS: 35 11:29:41 -418.385486 0.000037 BFGS: 36 11:29:41 -418.385486 0.000023 BFGS: 37 11:29:42 -418.385486 0.000008 BFGS: 38 11:29:43 -418.385486 0.000007 BFGS: 39 11:29:43 -418.385486 0.000003 BFGS: 40 11:29:43 -418.385486 0.000002 BFGS: 41 11:29:44 -418.385486 0.000001 BFGS: 42 11:29:44 -418.385486 0.000000 BFGS: 43 11:29:44 -418.385486 0.000000 BFGS: 44 11:29:45 -418.385486 0.000000 BFGS: 45 11:29:45 -418.385486 0.000000 BFGS: 46 11:29:45 -418.385486 0.000000 BFGS: 47 11:29:45 -418.385486 0.000000 BFGS: 48 11:29:46 -418.385486 0.000000 BFGS: 49 11:29:46 -418.385486 0.000000 BFGS: 50 11:29:47 -418.385486 0.000000 BFGS: 51 11:29:47 -418.385486 0.000000 BFGS: 52 11:29:48 -418.385486 0.000000 BFGS: 53 11:29:48 -418.385486 0.000000 BFGS: 54 11:29:48 -418.385486 0.000000 BFGS: 55 11:29:49 -418.385486 0.000000 BFGS: 56 11:29:50 -418.385486 0.000000 BFGS: 57 11:29:50 -418.385486 0.000000 BFGS: 58 11:29:50 -418.385486 0.000000 BFGS: 59 11:29:51 -418.385486 0.000000 BFGS: 60 11:29:51 -418.385486 0.000000 BFGS: 61 11:29:52 -418.385486 0.000000 BFGS: 62 11:29:52 -418.385486 0.000000 BFGS: 63 11:29:53 -418.385486 0.000000 Minimization converged after 63 steps. Maximum force component: 9.60405367634636e-09 eV/Angstrom Maximum stress component: 2.7233274507933204e-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 4.89430629e-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 2.72418935e-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 9.00367667e-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 3.32443446e-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 6.27948732e-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 1.45444008e-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 5.63306951e-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 4.06319768e-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 1.75456263e-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 4.52492469e-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 8.65738142e-33 2.27033341e-02] [6.66666667e-01 3.33333333e-01 3.56036667e-01] [3.33333333e-01 6.66666667e-01 6.89370001e-01] [0.00000000e+00 4.52492469e-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 2.03159884e-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 4.52492469e-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 6.46417812e-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 1.20049022e-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 5.63306951e-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 3.60147067e-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 5.07899710e-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 2.81653475e-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 7.94170455e-31 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.082510384834476, -2.26326417586112e-18, -1.565690987456644e-17], [-1.5412551924172384, 2.669532300696002, 1.568859230408249e-17], [1.9503914444896075e-17, 2.4513698957471924e-16, 83.05635326713788]]) forces = [[ 8.85300532e-28 1.11269924e-26 3.77000391e-09] [ 8.85300532e-28 1.11269924e-26 3.77000391e-09] [ 8.85249872e-28 1.11270509e-26 3.77000391e-09] [ 3.58773036e-28 4.50927644e-27 1.52781536e-09] [ 3.58773036e-28 4.50927644e-27 1.52781536e-09] [ 3.58773036e-28 4.50927644e-27 1.52781536e-09] [-1.13891860e-27 -1.43153128e-26 -4.85023831e-09] [-1.13896926e-27 -1.43152543e-26 -4.85023831e-09] [-1.13896926e-27 -1.43152543e-26 -4.85023831e-09] [-2.18543594e-27 -2.74678803e-26 -9.30655947e-09] [-2.18543594e-27 -2.74678803e-26 -9.30655947e-09] [-2.18543594e-27 -2.74678803e-26 -9.30655947e-09] [-1.16417841e-27 -1.46339130e-26 -4.95816538e-09] [-1.16377313e-27 -1.46347320e-26 -4.95816538e-09] [-1.16377313e-27 -1.46347320e-26 -4.95816538e-09] [ 1.11935345e-27 1.40687109e-26 4.76670546e-09] [ 1.11935345e-27 1.40687109e-26 4.76670546e-09] [ 1.11933656e-27 1.40687109e-26 4.76670546e-09] [ 2.25529576e-27 2.83459207e-26 9.60405368e-09] [ 2.25529576e-27 2.83459207e-26 9.60405368e-09] [ 2.25529576e-27 2.83459207e-26 9.60405368e-09] [ 1.49883570e-27 1.88237539e-26 6.37810758e-09] [ 1.49937607e-27 1.88237539e-26 6.37810758e-09] [ 1.49883570e-27 1.88237539e-26 6.37810758e-09] [-2.79083165e-28 -3.50768597e-27 -1.18846040e-09] [-2.79083165e-28 -3.50768597e-27 -1.18846040e-09] [-2.79083165e-28 -3.50768597e-27 -1.18846040e-09] [-7.44919325e-28 -9.36259649e-27 -3.17219822e-09] [-7.44919325e-28 -9.36259649e-27 -3.17219822e-09] [-7.44919325e-28 -9.36259649e-27 -3.17219822e-09] [-8.77551678e-28 -1.10296001e-26 -3.73700584e-09] [-8.77551678e-28 -1.10296001e-26 -3.73700584e-09] [-8.77551678e-28 -1.10296001e-26 -3.73700584e-09] [-6.32407384e-28 -7.94847837e-27 -2.69307227e-09] [-6.32407384e-28 -7.94847837e-27 -2.69307227e-09] [-6.32407384e-28 -7.94847837e-27 -2.69307227e-09] [ 7.57695818e-28 9.52317917e-27 3.22660621e-09] [ 7.57695818e-28 9.52317917e-27 3.22660621e-09] [ 7.57695818e-28 9.52317917e-27 3.22660621e-09] [ 1.88750882e-27 2.37233522e-26 8.03785312e-09] [ 1.88750882e-27 2.37233522e-26 8.03785312e-09] [ 1.88750882e-27 2.37233522e-26 8.03785312e-09] [ 2.16799801e-27 2.72496172e-26 9.23258861e-09] [ 2.16806555e-27 2.72495587e-26 9.23258861e-09] [ 2.16806555e-27 2.72495587e-26 9.23258861e-09] [-1.30612246e-28 -1.61936662e-27 -5.49301678e-10] [-1.30612246e-28 -1.62030258e-27 -5.49301678e-10] [-1.30206967e-28 -1.62018558e-27 -5.49301678e-10] [-1.77466879e-27 -2.23051104e-26 -7.55733001e-09] [-1.77466879e-27 -2.23051104e-26 -7.55733001e-09] [-1.77466879e-27 -2.23051104e-26 -7.55733001e-09] [-1.84794649e-27 -2.32261088e-26 -7.86937907e-09] [-1.84794649e-27 -2.32261088e-26 -7.86937907e-09] [-1.84801403e-27 -2.32260503e-26 -7.86937907e-09] [-1.89748523e-28 -2.37035478e-27 -8.03431423e-10] [-1.89748523e-28 -2.37035478e-27 -8.03431423e-10] [-1.90288894e-28 -2.37035478e-27 -8.03431423e-10] [ 8.71802394e-28 1.09573396e-26 3.71252283e-09] [ 8.71802394e-28 1.09573396e-26 3.71252283e-09] [ 8.71802394e-28 1.09573396e-26 3.71252283e-09] [ 1.35932276e-28 1.70847903e-27 5.78860164e-10] [ 1.35932276e-28 1.70847903e-27 5.78860164e-10] [ 1.35932276e-28 1.70847903e-27 5.78860164e-10] [-9.74528066e-28 -1.22484580e-26 -4.14997448e-09] [-9.74528066e-28 -1.22484580e-26 -4.14997448e-09] [-9.74528066e-28 -1.22484580e-26 -4.14997448e-09]] stress = [-2.72332745e-11 -2.72332745e-11 3.32966102e-12 -1.36435093e-28 3.81852061e-28 -3.13553329e-27] energy per atom = -6.339174030315019 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0