element(s): ['C', 'Si'] AFLOW prototype label: AB_hP42_156_7a7b7c_7a7b7c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0948', '17.16993', '0.035795695', '0.75001146', '0.17865604', '0.89293731', '0.32151123', '0.60722224', '0.46436731', '0', '0.71427542', '0.57142009', '0.85713501', '0.14284678', '0.42856204', '0.28570317', '0.7023923', '0.94047795', '0.84518945', '0.51190629', '0.41662026', '0.22619687', '0.13090658', '0.66665864', '0.80948712', '0.476198', '0.095200242', '0.9047721', '0.19048242', '0.38091508', '0.083336502', '0.98804706', '0.79762317', '0.6547704', '0.55947403', '0.36905128', '0.27376468', '0.33333903', '0.2380573', '0.047625475', '0.52377299', '0.61905942', '0.76189207', '0.95234763'] 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', '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'] representative atom coordinates = [[0. 0. 0.0357957 ] [0. 0. 0.75001146] [0. 0. 0.17865604] [0. 0. 0.89293731] [0. 0. 0.32151123] [0. 0. 0.60722224] [0. 0. 0.46436731] [0.33333333 0.66666667 0.7023923 ] [0.33333333 0.66666667 0.94047795] [0.33333333 0.66666667 0.84518945] [0.33333333 0.66666667 0.51190629] [0.33333333 0.66666667 0.41662026] [0.33333333 0.66666667 0.22619687] [0.33333333 0.66666667 0.13090658] [0.66666667 0.33333333 0.0833365 ] [0.66666667 0.33333333 0.98804706] [0.66666667 0.33333333 0.79762317] [0.66666667 0.33333333 0.6547704 ] [0.66666667 0.33333333 0.55947403] [0.66666667 0.33333333 0.36905128] [0.66666667 0.33333333 0.27376468] [0. 0. 0. ] [0. 0. 0.71427542] [0. 0. 0.57142009] [0. 0. 0.85713501] [0. 0. 0.14284678] [0. 0. 0.42856204] [0. 0. 0.28570317] [0.33333333 0.66666667 0.66665864] [0.33333333 0.66666667 0.80948712] [0.33333333 0.66666667 0.476198 ] [0.33333333 0.66666667 0.09520024] [0.33333333 0.66666667 0.9047721 ] [0.33333333 0.66666667 0.19048242] [0.33333333 0.66666667 0.38091508] [0.66666667 0.33333333 0.33333903] [0.66666667 0.33333333 0.2380573 ] [0.66666667 0.33333333 0.04762548] [0.66666667 0.33333333 0.52377299] [0.66666667 0.33333333 0.61905942] [0.66666667 0.33333333 0.76189207] [0.66666667 0.33333333 0.95234763]] spacegroup = 156 cell = [[3.0948, 0, 0], [-1.5474, 2.6801754196321, 0], [0, 0, 53.1375]] ========================================= Step Time Energy fmax BFGS: 0 11:53:20 -266.187816 0.235797 BFGS: 1 11:53:21 -266.191932 0.218364 BFGS: 2 11:53:21 -266.195939 0.197736 BFGS: 3 11:53:21 -266.200312 0.179017 BFGS: 4 11:53:21 -266.209209 0.230469 BFGS: 5 11:53:21 -266.219730 0.243762 BFGS: 6 11:53:21 -266.230750 0.169029 BFGS: 7 11:53:21 -266.239866 0.137992 BFGS: 8 11:53:21 -266.243833 0.096033 BFGS: 9 11:53:21 -266.245034 0.041452 BFGS: 10 11:53:21 -266.245195 0.019427 BFGS: 11 11:53:21 -266.245227 0.011642 BFGS: 12 11:53:21 -266.245246 0.009322 BFGS: 13 11:53:21 -266.245260 0.007085 BFGS: 14 11:53:21 -266.245269 0.005448 BFGS: 15 11:53:21 -266.245273 0.005544 BFGS: 16 11:53:21 -266.245276 0.005525 BFGS: 17 11:53:21 -266.245280 0.005260 BFGS: 18 11:53:21 -266.245285 0.004994 BFGS: 19 11:53:21 -266.245290 0.005369 BFGS: 20 11:53:22 -266.245294 0.004997 BFGS: 21 11:53:22 -266.245298 0.003831 BFGS: 22 11:53:22 -266.245302 0.004205 BFGS: 23 11:53:22 -266.245306 0.003860 BFGS: 24 11:53:22 -266.245309 0.002922 BFGS: 25 11:53:22 -266.245310 0.002634 BFGS: 26 11:53:22 -266.245311 0.001947 BFGS: 27 11:53:22 -266.245312 0.001930 BFGS: 28 11:53:22 -266.245313 0.001240 BFGS: 29 11:53:22 -266.245313 0.001045 BFGS: 30 11:53:22 -266.245313 0.000646 BFGS: 31 11:53:22 -266.245313 0.000515 BFGS: 32 11:53:22 -266.245313 0.000475 BFGS: 33 11:53:22 -266.245313 0.000325 BFGS: 34 11:53:22 -266.245313 0.000144 BFGS: 35 11:53:22 -266.245313 0.000114 BFGS: 36 11:53:22 -266.245313 0.000107 BFGS: 37 11:53:22 -266.245313 0.000117 BFGS: 38 11:53:22 -266.245313 0.000127 BFGS: 39 11:53:22 -266.245313 0.000137 BFGS: 40 11:53:22 -266.245313 0.000085 BFGS: 41 11:53:22 -266.245313 0.000031 BFGS: 42 11:53:22 -266.245313 0.000008 BFGS: 43 11:53:22 -266.245313 0.000005 BFGS: 44 11:53:22 -266.245313 0.000004 BFGS: 45 11:53:22 -266.245313 0.000006 BFGS: 46 11:53:22 -266.245313 0.000010 BFGS: 47 11:53:22 -266.245313 0.000015 BFGS: 48 11:53:22 -266.245313 0.000017 BFGS: 49 11:53:22 -266.245313 0.000013 BFGS: 50 11:53:23 -266.245313 0.000005 BFGS: 51 11:53:23 -266.245313 0.000001 BFGS: 52 11:53:23 -266.245313 0.000001 BFGS: 53 11:53:23 -266.245313 0.000001 BFGS: 54 11:53:23 -266.245313 0.000000 BFGS: 55 11:53:23 -266.245313 0.000000 BFGS: 56 11:53:23 -266.245313 0.000000 BFGS: 57 11:53:23 -266.245313 0.000000 BFGS: 58 11:53:23 -266.245313 0.000000 BFGS: 59 11:53:23 -266.245313 0.000000 BFGS: 60 11:53:23 -266.245313 0.000000 BFGS: 61 11:53:23 -266.245313 0.000000 BFGS: 62 11:53:23 -266.245313 0.000000 BFGS: 63 11:53:23 -266.245313 0.000000 BFGS: 64 11:53:23 -266.245313 0.000000 BFGS: 65 11:53:23 -266.245313 0.000000 BFGS: 66 11:53:23 -266.245313 0.000000 BFGS: 67 11:53:23 -266.245313 0.000000 BFGS: 68 11:53:23 -266.245313 0.000000 BFGS: 69 11:53:23 -266.245313 0.000000 BFGS: 70 11:53:23 -266.245313 0.000000 Minimization converged after 70 steps. Maximum force component: 9.795416949787139e-09 eV/Angstrom Maximum stress component: 2.4113685998415138e-12 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 = [[6.43856736e-51 9.61162420e-50 3.57144794e-02] [7.18752242e-35 0.00000000e+00 7.50000194e-01] [4.15696052e-36 0.00000000e+00 1.78571622e-01] [7.26974810e-36 0.00000000e+00 8.92857337e-01] [0.00000000e+00 9.89221448e-36 3.21428765e-01] [7.96931094e-36 0.00000000e+00 6.07143051e-01] [1.86204492e-36 5.04315225e-37 4.64285908e-01] [3.33333333e-01 6.66666667e-01 7.02381146e-01] [3.33333333e-01 6.66666667e-01 9.40476384e-01] [3.33333333e-01 6.66666667e-01 8.45238289e-01] [3.33333333e-01 6.66666667e-01 5.11904956e-01] [3.33333333e-01 6.66666667e-01 4.16666860e-01] [3.33333333e-01 6.66666667e-01 2.26190670e-01] [3.33333333e-01 6.66666667e-01 1.30952575e-01] [6.66666667e-01 3.33333333e-01 8.33335270e-02] [6.66666667e-01 3.33333333e-01 9.88095432e-01] [6.66666667e-01 3.33333333e-01 7.97619241e-01] [6.66666667e-01 3.33333333e-01 6.54762098e-01] [6.66666667e-01 3.33333333e-01 5.59524003e-01] [6.66666667e-01 3.33333333e-01 3.69047813e-01] [6.66666667e-01 3.33333333e-01 2.73809717e-01] [0.00000000e+00 8.58508627e-36 1.93671918e-07] [2.00648673e-36 0.00000000e+00 7.14285908e-01] [1.41832271e-37 0.00000000e+00 5.71428765e-01] [0.00000000e+00 1.54050984e-36 8.57143051e-01] [0.00000000e+00 1.86937373e-36 1.42857337e-01] [6.25189831e-36 0.00000000e+00 4.28571622e-01] [3.53805435e-36 0.00000000e+00 2.85714479e-01] [3.33333333e-01 6.66666667e-01 6.66666860e-01] [3.33333333e-01 6.66666667e-01 8.09524003e-01] [3.33333333e-01 6.66666667e-01 4.76190670e-01] [3.33333333e-01 6.66666667e-01 9.52382889e-02] [3.33333333e-01 6.66666667e-01 9.04762098e-01] [3.33333333e-01 6.66666667e-01 1.90476384e-01] [3.33333333e-01 6.66666667e-01 3.80952575e-01] [6.66666667e-01 3.33333333e-01 3.33333527e-01] [6.66666667e-01 3.33333333e-01 2.38095432e-01] [6.66666667e-01 3.33333333e-01 4.76192413e-02] [6.66666667e-01 3.33333333e-01 5.23809717e-01] [6.66666667e-01 3.33333333e-01 6.19047813e-01] [6.66666667e-01 3.33333333e-01 7.61904956e-01] [6.66666667e-01 3.33333333e-01 9.52381146e-01]] cellpar = Cell([[3.0825103790320663, 6.448981179704356e-19, 4.18521825574174e-34], [-1.5412551895160331, 2.669532295670969, 8.370483927219854e-34], [7.176409361426451e-33, 2.0716512477362247e-32, 52.85404288822778]]) forces = [[-3.05755962e-43 -8.82641566e-43 -2.25188362e-09] [ 2.78981387e-43 8.05350013e-43 2.05468967e-09] [-3.96956959e-43 -1.14591621e-42 -2.92357627e-09] [ 3.24682333e-43 9.37277302e-43 2.39127579e-09] [ 1.03671156e-42 2.99272893e-42 7.63534999e-09] [-2.73741456e-43 -7.90223634e-43 -2.01609773e-09] [-3.04789604e-43 -8.79851931e-43 -2.24476643e-09] [ 4.42352901e-43 1.27696302e-42 3.25791604e-09] [ 5.97611069e-44 1.72515482e-43 4.40138787e-10] [-1.32924182e-43 -3.83719119e-43 -9.78982673e-10] [ 9.22057036e-44 2.66174979e-43 6.79092282e-10] [-4.19647920e-43 -1.21141938e-42 -3.09069453e-09] [-1.33000085e-42 -3.83938231e-42 -9.79541695e-09] [ 1.00110239e-42 2.88993412e-42 7.37308956e-09] [ 6.91743929e-43 1.99689302e-42 5.09467360e-09] [-5.51717570e-43 -1.59267168e-42 -4.06338360e-09] [-3.35324968e-43 -9.67999946e-43 -2.46965848e-09] [-1.32815654e-43 -3.83405825e-43 -9.78183368e-10] [ 1.12944576e-43 3.26042955e-43 8.31833463e-10] [ 4.75171374e-43 1.37170181e-42 3.49962313e-09] [-1.49601493e-43 -4.31862376e-43 -1.10181058e-09] [-6.16703518e-43 -1.78026998e-42 -4.54200319e-09] [ 4.65062559e-43 1.34252017e-42 3.42517201e-09] [-1.19362064e-43 -3.44568650e-43 -8.79098072e-10] [ 1.45266633e-43 4.19348711e-43 1.06988446e-09] [ 4.66049885e-43 1.34537034e-42 3.43244363e-09] [-4.49895838e-43 -1.29873761e-42 -3.31346955e-09] [ 5.94269914e-43 1.71550973e-42 4.37678035e-09] [ 1.63975368e-43 4.73356185e-43 1.20767374e-09] [-3.88488421e-43 -1.12146964e-42 -2.86120574e-09] [-1.40397079e-43 -4.05291519e-43 -1.03402034e-09] [ 1.03352655e-42 2.98353461e-42 7.61189251e-09] [ 2.35602869e-43 6.80127002e-43 1.73520817e-09] [-1.17184595e-42 -3.38282837e-42 -8.63061078e-09] [-7.72151190e-44 -2.22900882e-43 -5.68687070e-10] [ 9.13070231e-43 2.63580711e-42 6.72473527e-09] [-9.12560438e-43 -2.63433547e-42 -6.72098066e-09] [ 1.35831403e-43 3.92111543e-43 1.00039427e-09] [ 1.94585911e-43 5.61721224e-43 1.43311948e-09] [-3.13971427e-43 -9.06357574e-43 -2.31239028e-09] [-8.91126121e-44 -2.57245991e-43 -6.56311755e-10] [-2.50069292e-43 -7.21887972e-43 -1.84175294e-09]] stress = [ 7.01371893e-13 7.01371893e-13 -2.41136860e-12 1.08185679e-40 3.74766186e-41 1.91854131e-28] energy per atom = -6.339174124302515 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0