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_2005SiII_SiC__MO_408791041969_004 ==== 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 -266.187813 0.235797 BFGS: 1 11:53:20 -266.191928 0.218364 BFGS: 2 11:53:20 -266.195935 0.197736 BFGS: 3 11:53:20 -266.200309 0.179016 BFGS: 4 11:53:20 -266.209205 0.230469 BFGS: 5 11:53:20 -266.219726 0.243762 BFGS: 6 11:53:20 -266.230746 0.169028 BFGS: 7 11:53:20 -266.239862 0.137992 BFGS: 8 11:53:20 -266.243829 0.096033 BFGS: 9 11:53:20 -266.245030 0.041452 BFGS: 10 11:53:20 -266.245191 0.019427 BFGS: 11 11:53:20 -266.245223 0.011642 BFGS: 12 11:53:20 -266.245242 0.009322 BFGS: 13 11:53:20 -266.245256 0.007085 BFGS: 14 11:53:20 -266.245265 0.005448 BFGS: 15 11:53:21 -266.245269 0.005544 BFGS: 16 11:53:21 -266.245273 0.005525 BFGS: 17 11:53:21 -266.245276 0.005260 BFGS: 18 11:53:21 -266.245281 0.004994 BFGS: 19 11:53:21 -266.245286 0.005369 BFGS: 20 11:53:21 -266.245290 0.004997 BFGS: 21 11:53:21 -266.245294 0.003831 BFGS: 22 11:53:21 -266.245298 0.004205 BFGS: 23 11:53:21 -266.245302 0.003860 BFGS: 24 11:53:21 -266.245305 0.002922 BFGS: 25 11:53:21 -266.245306 0.002634 BFGS: 26 11:53:21 -266.245307 0.001947 BFGS: 27 11:53:21 -266.245308 0.001930 BFGS: 28 11:53:21 -266.245309 0.001240 BFGS: 29 11:53:21 -266.245309 0.001045 BFGS: 30 11:53:21 -266.245309 0.000646 BFGS: 31 11:53:21 -266.245309 0.000515 BFGS: 32 11:53:21 -266.245309 0.000475 BFGS: 33 11:53:21 -266.245309 0.000325 BFGS: 34 11:53:21 -266.245309 0.000144 BFGS: 35 11:53:21 -266.245309 0.000114 BFGS: 36 11:53:21 -266.245309 0.000107 BFGS: 37 11:53:21 -266.245309 0.000117 BFGS: 38 11:53:21 -266.245309 0.000127 BFGS: 39 11:53:21 -266.245309 0.000137 BFGS: 40 11:53:21 -266.245309 0.000085 BFGS: 41 11:53:21 -266.245309 0.000031 BFGS: 42 11:53:21 -266.245309 0.000008 BFGS: 43 11:53:21 -266.245309 0.000005 BFGS: 44 11:53:21 -266.245309 0.000004 BFGS: 45 11:53:21 -266.245309 0.000006 BFGS: 46 11:53:21 -266.245309 0.000010 BFGS: 47 11:53:21 -266.245309 0.000015 BFGS: 48 11:53:21 -266.245309 0.000017 BFGS: 49 11:53:21 -266.245309 0.000013 BFGS: 50 11:53:21 -266.245309 0.000005 BFGS: 51 11:53:21 -266.245309 0.000001 BFGS: 52 11:53:21 -266.245309 0.000001 BFGS: 53 11:53:22 -266.245309 0.000001 BFGS: 54 11:53:22 -266.245309 0.000000 BFGS: 55 11:53:22 -266.245309 0.000000 BFGS: 56 11:53:22 -266.245309 0.000000 BFGS: 57 11:53:22 -266.245309 0.000000 BFGS: 58 11:53:22 -266.245309 0.000000 BFGS: 59 11:53:22 -266.245309 0.000000 BFGS: 60 11:53:22 -266.245309 0.000000 BFGS: 61 11:53:22 -266.245309 0.000000 BFGS: 62 11:53:22 -266.245309 0.000000 BFGS: 63 11:53:22 -266.245309 0.000000 BFGS: 64 11:53:22 -266.245309 0.000000 BFGS: 65 11:53:22 -266.245309 0.000000 BFGS: 66 11:53:22 -266.245309 0.000000 BFGS: 67 11:53:22 -266.245309 0.000000 BFGS: 68 11:53:22 -266.245309 0.000000 BFGS: 69 11:53:22 -266.245309 0.000000 BFGS: 70 11:53:22 -266.245309 0.000000 Minimization converged after 70 steps. Maximum force component: 9.795543848278854e-09 eV/Angstrom Maximum stress component: 2.4120888240000503e-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 = [[5.54927381e-50 0.00000000e+00 3.57144794e-02] [0.00000000e+00 1.08056247e-35 7.50000194e-01] [1.53423417e-36 0.00000000e+00 1.78571622e-01] [0.00000000e+00 3.65113395e-36 8.92857337e-01] [8.01792758e-36 0.00000000e+00 3.21428765e-01] [1.66012461e-36 0.00000000e+00 6.07143051e-01] [0.00000000e+00 1.17921917e-35 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] [1.66560030e-36 0.00000000e+00 1.93671903e-07] [7.88300821e-37 0.00000000e+00 7.14285908e-01] [0.00000000e+00 6.07215344e-37 5.71428765e-01] [5.31964764e-37 0.00000000e+00 8.57143051e-01] [0.00000000e+00 6.58345713e-39 1.42857337e-01] [0.00000000e+00 0.00000000e+00 4.28571622e-01] [0.00000000e+00 1.07937117e-35 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([[3.0825103848555635, 1.697455057114381e-18, -5.523269914024749e-34], [-1.5412551924277818, 2.6695323007142644, -1.104682180140149e-33], [-9.470771533621902e-33, -2.7339781675296197e-32, 52.8540429880799]]) forces = [[-3.24222924e-30 2.80785289e-30 -2.25161995e-09] [-3.68564478e-43 -1.06395475e-42 2.05686757e-09] [ 5.23894171e-43 1.51235327e-42 -2.92372432e-09] [-4.28211521e-43 -1.23614105e-42 2.38974301e-09] [-1.36814964e-42 -3.94951058e-42 7.63530611e-09] [ 3.61484057e-43 1.04351532e-42 -2.01735348e-09] [ 3.24222924e-30 -2.80785289e-30 -2.24404534e-09] [-5.84117883e-43 -1.68620427e-42 3.25981802e-09] [-7.88158957e-44 -2.27522053e-43 4.39852099e-10] [ 1.75709575e-43 5.07230210e-43 -9.80591858e-10] [-1.21672515e-43 -3.51238544e-43 6.79024337e-10] [ 5.53742435e-43 1.59851784e-42 -3.09030013e-09] [ 1.75523673e-42 5.06693557e-42 -9.79554385e-09] [ 3.24222924e-30 -2.80785289e-30 7.37286009e-09] [-9.12880424e-43 -2.63526064e-42 5.09456077e-09] [ 7.27971257e-43 2.10147348e-42 -4.06262826e-09] [ 4.42552987e-43 1.27754133e-42 -2.46977920e-09] [ 1.75270833e-43 5.05963668e-43 -9.78143344e-10] [-1.48844006e-43 -4.29675937e-43 8.30661734e-10] [-6.27063459e-43 -1.81017756e-42 3.49948670e-09] [ 1.97421894e-43 5.69908318e-43 -1.10176296e-09] [ 8.13738702e-43 2.34906294e-42 -4.54127524e-09] [-6.14196349e-43 -1.77303338e-42 3.42767853e-09] [ 1.57801296e-43 4.55533425e-43 -8.80650164e-10] [-1.91461617e-43 -5.52702469e-43 1.06850012e-09] [ 3.24222924e-30 -2.80785289e-30 3.43217452e-09] [ 5.93647743e-43 1.71371462e-42 -3.31300182e-09] [-7.84243567e-43 -2.26391776e-42 4.37667017e-09] [-2.16675495e-43 -6.25488716e-43 1.20921256e-09] [ 5.12785781e-43 1.48028608e-42 -2.86173113e-09] [ 1.85168721e-43 5.34536430e-43 -1.03338102e-09] [-1.36392583e-42 -3.93731750e-42 7.61173410e-09] [-3.10851246e-43 -8.97350884e-43 1.73478423e-09] [ 1.54654155e-42 4.46448403e-42 -8.63086741e-09] [ 1.01935142e-43 2.94261616e-43 -5.68874919e-10] [-1.20491284e-42 -3.47828620e-42 6.72432174e-09] [ 1.20435031e-42 3.47666231e-42 -6.72118239e-09] [-1.79270180e-43 -5.17508796e-43 1.00046271e-09] [-2.56681072e-43 -7.40974950e-43 1.43247383e-09] [ 4.14512244e-43 1.19659462e-42 -2.31329073e-09] [ 1.17387529e-43 3.38868845e-43 -6.55110882e-10] [ 3.29942837e-43 9.52463599e-43 -1.84132970e-09]] stress = [ 7.03190790e-13 7.03190790e-13 -2.41208882e-12 -1.42816239e-40 -4.94729965e-41 3.23024659e-29] energy per atom = -6.339174030316686 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0