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 12:42:28 -266.187816 0.235797 BFGS: 1 12:42:28 -266.191932 0.218364 BFGS: 2 12:42:29 -266.195939 0.197736 BFGS: 3 12:42:29 -266.200312 0.179017 BFGS: 4 12:42:29 -266.209209 0.230469 BFGS: 5 12:42:29 -266.219730 0.243762 BFGS: 6 12:42:29 -266.230750 0.169029 BFGS: 7 12:42:30 -266.239866 0.137992 BFGS: 8 12:42:30 -266.243833 0.096033 BFGS: 9 12:42:30 -266.245034 0.041452 BFGS: 10 12:42:30 -266.245195 0.019427 BFGS: 11 12:42:30 -266.245227 0.011642 BFGS: 12 12:42:30 -266.245246 0.009322 BFGS: 13 12:42:31 -266.245260 0.007085 BFGS: 14 12:42:31 -266.245269 0.005448 BFGS: 15 12:42:31 -266.245273 0.005544 BFGS: 16 12:42:31 -266.245276 0.005525 BFGS: 17 12:42:31 -266.245280 0.005260 BFGS: 18 12:42:31 -266.245285 0.004994 BFGS: 19 12:42:32 -266.245290 0.005369 BFGS: 20 12:42:32 -266.245294 0.004997 BFGS: 21 12:42:32 -266.245298 0.003831 BFGS: 22 12:42:32 -266.245302 0.004205 BFGS: 23 12:42:32 -266.245306 0.003860 BFGS: 24 12:42:33 -266.245309 0.002922 BFGS: 25 12:42:33 -266.245310 0.002634 BFGS: 26 12:42:33 -266.245311 0.001947 BFGS: 27 12:42:33 -266.245312 0.001930 BFGS: 28 12:42:33 -266.245313 0.001240 BFGS: 29 12:42:33 -266.245313 0.001045 BFGS: 30 12:42:34 -266.245313 0.000646 BFGS: 31 12:42:34 -266.245313 0.000515 BFGS: 32 12:42:34 -266.245313 0.000475 BFGS: 33 12:42:34 -266.245313 0.000325 BFGS: 34 12:42:34 -266.245313 0.000144 BFGS: 35 12:42:34 -266.245313 0.000114 BFGS: 36 12:42:35 -266.245313 0.000107 BFGS: 37 12:42:35 -266.245313 0.000117 BFGS: 38 12:42:35 -266.245313 0.000127 BFGS: 39 12:42:35 -266.245313 0.000137 BFGS: 40 12:42:35 -266.245313 0.000085 BFGS: 41 12:42:35 -266.245313 0.000031 BFGS: 42 12:42:36 -266.245313 0.000008 BFGS: 43 12:42:36 -266.245313 0.000005 BFGS: 44 12:42:36 -266.245313 0.000004 BFGS: 45 12:42:36 -266.245313 0.000006 BFGS: 46 12:42:36 -266.245313 0.000010 BFGS: 47 12:42:36 -266.245313 0.000015 BFGS: 48 12:42:37 -266.245313 0.000017 BFGS: 49 12:42:37 -266.245313 0.000013 BFGS: 50 12:42:37 -266.245313 0.000005 BFGS: 51 12:42:37 -266.245313 0.000001 BFGS: 52 12:42:37 -266.245313 0.000001 BFGS: 53 12:42:37 -266.245313 0.000001 BFGS: 54 12:42:38 -266.245313 0.000000 BFGS: 55 12:42:38 -266.245313 0.000000 BFGS: 56 12:42:38 -266.245313 0.000000 BFGS: 57 12:42:38 -266.245313 0.000000 BFGS: 58 12:42:38 -266.245313 0.000000 BFGS: 59 12:42:38 -266.245313 0.000000 BFGS: 60 12:42:38 -266.245313 0.000000 BFGS: 61 12:42:39 -266.245313 0.000000 BFGS: 62 12:42:39 -266.245313 0.000000 BFGS: 63 12:42:39 -266.245313 0.000000 BFGS: 64 12:42:39 -266.245313 0.000000 BFGS: 65 12:42:39 -266.245313 0.000000 BFGS: 66 12:42:39 -266.245313 0.000000 BFGS: 67 12:42:39 -266.245313 0.000000 BFGS: 68 12:42:39 -266.245313 0.000000 BFGS: 69 12:42:40 -266.245313 0.000000 BFGS: 70 12:42:40 -266.245313 0.000000 Minimization converged after 70 steps. Maximum force component: 9.795892125241679e-09 eV/Angstrom Maximum stress component: 2.4101810455822775e-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 = [[1.79025720e-58 3.58060904e-58 3.57144794e-02] [0.00000000e+00 3.83666815e-35 7.50000194e-01] [2.89985885e-37 0.00000000e+00 1.78571622e-01] [4.09254061e-36 0.00000000e+00 8.92857337e-01] [0.00000000e+00 1.66195310e-35 3.21428765e-01] [0.00000000e+00 0.00000000e+00 6.07143051e-01] [1.25374585e-37 0.00000000e+00 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] [7.36979857e-37 0.00000000e+00 1.93671906e-07] [1.00737800e-36 0.00000000e+00 7.14285908e-01] [1.33321264e-36 0.00000000e+00 5.71428765e-01] [5.09641041e-37 0.00000000e+00 8.57143051e-01] [0.00000000e+00 5.30689112e-37 1.42857337e-01] [0.00000000e+00 2.13817620e-36 4.28571622e-01] [0.00000000e+00 1.92588219e-36 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([[3.082510379032069, 1.0890231292998372e-18, 3.5143705759278165e-47], [-1.5412551895160345, 2.6695322956709706, -3.3302044643894633e-42], [6.0258926268575285e-46, -4.58667232277127e-41, 52.85404288822778]]) forces = [[-2.56698323e-56 1.95388662e-51 -2.25154098e-09] [ 2.34295504e-56 -1.78336517e-51 2.05504236e-09] [-3.33352194e-56 2.53734572e-51 -2.92388402e-09] [ 2.72602423e-56 -2.07494236e-51 2.39103831e-09] [ 8.70536536e-56 -6.62618152e-51 7.63561156e-09] [-2.29867766e-56 1.74966297e-51 -2.01620598e-09] [-2.55916760e-56 1.94793767e-51 -2.24468577e-09] [ 3.71412155e-56 -2.82704316e-51 3.25771387e-09] [ 5.01398654e-57 -3.81644923e-52 4.39784570e-10] [-1.11718369e-56 8.50356259e-52 -9.79899217e-10] [ 7.74130837e-57 -5.89237928e-52 6.79002216e-10] [-3.52317867e-56 2.68170495e-51 -3.09023489e-09] [-1.11683025e-55 8.50087237e-51 -9.79589213e-09] [ 8.40611612e-56 -6.39840477e-51 7.37313539e-09] [ 5.80890505e-56 -4.42150992e-51 5.09508111e-09] [-4.63230485e-56 3.52592815e-51 -4.06306674e-09] [-2.81601303e-56 2.14343830e-51 -2.46996890e-09] [-1.11547370e-56 8.49054685e-52 -9.78399362e-10] [ 9.48026224e-57 -7.21600253e-52 8.31528568e-10] [ 3.99063389e-56 -3.03751347e-51 3.50024715e-09] [-1.25648522e-56 9.56387101e-52 -1.10208276e-09] [-5.17836894e-56 3.94157064e-51 -4.54202806e-09] [ 3.90541243e-56 -2.97264625e-51 3.42549808e-09] [-1.00244024e-56 7.63018057e-52 -8.79255946e-10] [ 1.21992737e-56 -9.28560703e-52 1.07001730e-09] [ 3.91327591e-56 -2.97863162e-51 3.43239526e-09] [-3.77761305e-56 2.87537038e-51 -3.31340325e-09] [ 4.98983807e-56 -3.79806837e-51 4.37666470e-09] [ 1.37711892e-56 -1.04820872e-51 1.20789245e-09] [-3.26125582e-56 2.48233959e-51 -2.86049828e-09] [-1.17882323e-56 8.97273853e-52 -1.03396422e-09] [ 8.67865551e-56 -6.60585103e-51 7.61218394e-09] [ 1.97829024e-56 -1.50579668e-51 1.73518919e-09] [-9.84038173e-56 7.49011131e-51 -8.63115210e-09] [-6.48185701e-57 4.93373447e-52 -5.68533776e-10] [ 7.66702344e-56 -5.83583651e-51 6.72486569e-09] [-7.66316172e-56 5.83289712e-51 -6.72147851e-09] [ 1.14097047e-56 -8.68461820e-52 1.00076297e-09] [ 1.63370511e-56 -1.24351204e-51 1.43294820e-09] [-2.63629914e-56 2.00664716e-51 -2.31233904e-09] [ 1.62111462e-30 -1.40392644e-30 -6.56408011e-10] [-2.09968587e-56 1.59819825e-51 -1.84166718e-09]] stress = [ 7.03505006e-13 7.03505006e-13 -2.41018105e-12 2.50488211e-51 8.68546686e-52 -1.68841089e-28] energy per atom = -6.339174124302516 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0