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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== 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 16:03:03 -422.451922 0.9845 BFGS: 1 16:03:03 -422.496065 0.9590 BFGS: 2 16:03:03 -422.622282 0.9044 BFGS: 3 16:03:03 -422.735018 0.8849 BFGS: 4 16:03:04 -422.843936 0.8621 BFGS: 5 16:03:04 -422.951294 0.8374 BFGS: 6 16:03:04 -423.057556 0.8113 BFGS: 7 16:03:04 -423.162642 0.7843 BFGS: 8 16:03:05 -423.266286 0.7565 BFGS: 9 16:03:05 -423.368149 0.7561 BFGS: 10 16:03:05 -423.467873 0.7596 BFGS: 11 16:03:05 -423.565103 0.7554 BFGS: 12 16:03:05 -423.659500 0.7449 BFGS: 13 16:03:06 -423.750748 0.7291 BFGS: 14 16:03:06 -423.838558 0.7089 BFGS: 15 16:03:06 -423.922672 0.6849 BFGS: 16 16:03:06 -424.002855 0.6577 BFGS: 17 16:03:06 -424.078901 0.6278 BFGS: 18 16:03:06 -424.150627 0.5955 BFGS: 19 16:03:06 -424.217871 0.5611 BFGS: 20 16:03:06 -424.280490 0.5248 BFGS: 21 16:03:06 -424.338355 0.4869 BFGS: 22 16:03:06 -424.391350 0.4474 BFGS: 23 16:03:06 -424.439373 0.4066 BFGS: 24 16:03:06 -424.482329 0.3645 BFGS: 25 16:03:07 -424.520128 0.3211 BFGS: 26 16:03:07 -424.552690 0.2766 BFGS: 27 16:03:07 -424.579936 0.2308 BFGS: 28 16:03:07 -424.601792 0.1839 BFGS: 29 16:03:07 -424.618186 0.1356 BFGS: 30 16:03:07 -424.629045 0.0858 BFGS: 31 16:03:08 -424.634298 0.0339 BFGS: 32 16:03:08 -424.634828 0.0103 BFGS: 33 16:03:08 -424.634851 0.0083 BFGS: 34 16:03:08 -424.634948 0.0096 BFGS: 35 16:03:08 -424.634953 0.0096 BFGS: 36 16:03:08 -424.634969 0.0088 BFGS: 37 16:03:08 -424.634974 0.0080 BFGS: 38 16:03:08 -424.634982 0.0068 BFGS: 39 16:03:08 -424.634993 0.0068 BFGS: 40 16:03:08 -424.635017 0.0072 BFGS: 41 16:03:09 -424.635049 0.0059 BFGS: 42 16:03:09 -424.635078 0.0045 BFGS: 43 16:03:09 -424.635090 0.0029 BFGS: 44 16:03:09 -424.635094 0.0024 BFGS: 45 16:03:09 -424.635095 0.0016 BFGS: 46 16:03:09 -424.635096 0.0012 BFGS: 47 16:03:09 -424.635097 0.0014 BFGS: 48 16:03:09 -424.635097 0.0014 BFGS: 49 16:03:09 -424.635098 0.0013 BFGS: 50 16:03:09 -424.635099 0.0019 BFGS: 51 16:03:09 -424.635100 0.0018 BFGS: 52 16:03:09 -424.635101 0.0010 BFGS: 53 16:03:09 -424.635101 0.0004 BFGS: 54 16:03:09 -424.635101 0.0001 BFGS: 55 16:03:09 -424.635101 0.0000 BFGS: 56 16:03:09 -424.635101 0.0000 BFGS: 57 16:03:09 -424.635101 0.0000 BFGS: 58 16:03:09 -424.635101 0.0000 BFGS: 59 16:03:10 -424.635101 0.0000 BFGS: 60 16:03:10 -424.635101 0.0000 BFGS: 61 16:03:10 -424.635101 0.0000 BFGS: 62 16:03:10 -424.635101 0.0000 BFGS: 63 16:03:10 -424.635101 0.0000 BFGS: 64 16:03:10 -424.635101 0.0000 BFGS: 65 16:03:10 -424.635101 0.0000 BFGS: 66 16:03:10 -424.635101 0.0000 Minimization converged after 66 steps. Maximum force component: 9.11443690891171e-09 eV/Angstrom Maximum stress component: 7.056310484562758e-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 1.44484968e-29 7.19673031e-01] [6.66666667e-01 3.33333333e-01 5.30063644e-02] [3.33333333e-01 6.66666667e-01 3.86339698e-01] [1.19677306e-17 6.02020699e-30 4.16642728e-01] [6.66666667e-01 3.33333333e-01 7.49976061e-01] [3.33333333e-01 6.66666667e-01 8.33093947e-02] [5.54457448e-17 4.51515524e-30 1.13612425e-01] [6.66666667e-01 3.33333333e-01 4.46945758e-01] [3.33333333e-01 6.66666667e-01 7.80279092e-01] [3.26531144e-18 9.63233118e-30 4.77248789e-01] [6.66666667e-01 3.33333333e-01 8.10582122e-01] [3.33333333e-01 6.66666667e-01 1.43915455e-01] [0.00000000e+00 7.22424838e-30 8.40885152e-01] [6.66666667e-01 3.33333333e-01 1.74218486e-01] [3.33333333e-01 6.66666667e-01 5.07551819e-01] [4.23939408e-17 0.00000000e+00 2.04521516e-01] [6.66666667e-01 3.33333333e-01 5.37854849e-01] [3.33333333e-01 6.66666667e-01 8.71188183e-01] [1.00000000e+00 4.81616559e-30 9.01491213e-01] [6.66666667e-01 3.33333333e-01 2.34824546e-01] [3.33333333e-01 6.66666667e-01 5.68157879e-01] [0.00000000e+00 0.00000000e+00 5.98460910e-01] [6.66666667e-01 3.33333333e-01 9.31794243e-01] [3.33333333e-01 6.66666667e-01 2.65127576e-01] [2.93527152e-17 1.20404140e-30 2.95430607e-01] [6.66666667e-01 3.33333333e-01 6.28763940e-01] [3.33333333e-01 6.66666667e-01 9.62097273e-01] [0.00000000e+00 0.00000000e+00 6.59066970e-01] [6.66666667e-01 3.33333333e-01 9.92400304e-01] [3.33333333e-01 6.66666667e-01 3.25733637e-01] [6.84877584e-17 0.00000000e+00 2.27033340e-02] [6.66666667e-01 3.33333333e-01 3.56036667e-01] [3.33333333e-01 6.66666667e-01 6.89370001e-01] [0.00000000e+00 0.00000000e+00 6.36339698e-01] [6.66666667e-01 3.33333333e-01 9.69673031e-01] [3.33333333e-01 6.66666667e-01 3.03006364e-01] [3.26232291e-17 1.80606210e-30 2.72703334e-01] [6.66666667e-01 3.33333333e-01 6.06036667e-01] [3.33333333e-01 6.66666667e-01 9.39370001e-01] [0.00000000e+00 9.63233118e-30 5.75733637e-01] [6.66666667e-01 3.33333333e-01 9.09066970e-01] [3.33333333e-01 6.66666667e-01 2.42400304e-01] [0.00000000e+00 0.00000000e+00 8.78763940e-01] [6.66666667e-01 3.33333333e-01 2.12097273e-01] [3.33333333e-01 6.66666667e-01 5.45430607e-01] [4.56646642e-17 3.61212419e-30 1.81794243e-01] [6.66666667e-01 3.33333333e-01 5.15127576e-01] [3.33333333e-01 6.66666667e-01 8.48460910e-01] [0.00000000e+00 3.85293247e-29 8.18157880e-01] [6.66666667e-01 3.33333333e-01 1.51491213e-01] [3.33333333e-01 6.66666667e-01 4.84824546e-01] [6.52666764e-18 1.08363726e-29 4.54521516e-01] [6.66666667e-01 3.33333333e-01 7.87854849e-01] [3.33333333e-01 6.66666667e-01 1.21188183e-01] [5.87166059e-17 9.03031048e-31 9.08851523e-02] [6.66666667e-01 3.33333333e-01 4.24218486e-01] [3.33333333e-01 6.66666667e-01 7.57551819e-01] [1.52292289e-17 1.20404140e-29 3.93915455e-01] [6.66666667e-01 3.33333333e-01 7.27248789e-01] [3.33333333e-01 6.66666667e-01 6.05821219e-02] [0.00000000e+00 7.22424838e-30 6.96945758e-01] [6.66666667e-01 3.33333333e-01 3.02790916e-02] [3.33333333e-01 6.66666667e-01 3.63612425e-01] [1.00000000e+00 3.13050763e-29 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.0261355269694072, -1.9718434080945782e-17, -7.907788283552191e-18], [-1.513067763484704, 2.620710241650118, 1.6024008673704192e-15], [2.2264199115769755e-16, 4.9837048328613636e-14, 81.53736727097444]]) forces = [[-1.69176046e-26 -3.78690235e-24 -6.19567286e-09] [-1.69177373e-26 -3.78690235e-24 -6.19567286e-09] [-1.69176046e-26 -3.78690235e-24 -6.19567286e-09] [-1.78888956e-26 -4.00431989e-24 -6.55138521e-09] [-1.78888956e-26 -4.00431989e-24 -6.55138521e-09] [-1.78888956e-26 -4.00431989e-24 -6.55138521e-09] [-9.39949328e-27 -2.10401910e-24 -3.44234226e-09] [-9.39949328e-27 -2.10401910e-24 -3.44234226e-09] [-9.39949328e-27 -2.10401910e-24 -3.44234226e-09] [ 5.18786767e-27 1.16139120e-24 1.90012820e-09] [ 5.18813292e-27 1.16139120e-24 1.90012820e-09] [ 5.18733719e-27 1.16139120e-24 1.90012820e-09] [ 6.57301883e-27 1.47133007e-24 2.40721280e-09] [ 6.57275359e-27 1.47133007e-24 2.40721280e-09] [ 6.57301883e-27 1.47133007e-24 2.40721280e-09] [-1.04224967e-26 -2.33301216e-24 -3.81699309e-09] [-1.04224967e-26 -2.33301216e-24 -3.81699309e-09] [-1.04224967e-26 -2.33301216e-24 -3.81699309e-09] [-4.10403706e-27 -9.18723892e-25 -1.50310372e-09] [-4.10377181e-27 -9.18722974e-25 -1.50310372e-09] [-4.10430230e-27 -9.18723892e-25 -1.50310372e-09] [ 2.90196707e-28 6.48989256e-26 1.06180546e-10] [ 2.90196707e-28 6.48989256e-26 1.06180546e-10] [ 2.90196707e-28 6.48991553e-26 1.06180546e-10] [ 2.03668648e-26 4.55923655e-24 7.45927142e-09] [ 2.03668648e-26 4.55923655e-24 7.45927142e-09] [ 2.03668648e-26 4.55923655e-24 7.45927142e-09] [ 1.67742557e-26 3.75481457e-24 6.14317471e-09] [ 1.67742557e-26 3.75481457e-24 6.14317471e-09] [ 1.67742557e-26 3.75481457e-24 6.14317471e-09] [ 3.36771458e-27 7.53841856e-25 1.23334587e-09] [ 3.36771458e-27 7.53842315e-25 1.23334587e-09] [ 3.36791351e-27 7.53842315e-25 1.23334587e-09] [ 2.48879711e-26 5.57090093e-24 9.11443691e-09] [ 2.48879711e-26 5.57090047e-24 9.11443691e-09] [ 2.48879711e-26 5.57090093e-24 9.11443691e-09] [ 1.10683710e-26 2.47717041e-24 4.05284932e-09] [ 1.10683710e-26 2.47717064e-24 4.05284932e-09] [ 1.10686363e-26 2.47717018e-24 4.05284932e-09] [-3.68462447e-27 -8.24840490e-25 -1.34950377e-09] [-3.68435923e-27 -8.24840490e-25 -1.34950377e-09] [-3.68462447e-27 -8.24840490e-25 -1.34950377e-09] [-5.93350006e-27 -1.32814802e-24 -2.17295559e-09] [-5.93336744e-27 -1.32814802e-24 -2.17295559e-09] [-5.93336744e-27 -1.32814802e-24 -2.17295559e-09] [-3.94049286e-27 -8.82174439e-25 -1.44330666e-09] [-3.94102335e-27 -8.82173979e-25 -1.44330666e-09] [-3.94102335e-27 -8.82173979e-25 -1.44330666e-09] [ 1.42280842e-26 3.18487011e-24 5.21069958e-09] [ 1.42275537e-26 3.18486965e-24 5.21069958e-09] [ 1.42283495e-26 3.18487011e-24 5.21069958e-09] [-5.25042300e-27 -1.17533492e-24 -1.92294047e-09] [-5.25015776e-27 -1.17533492e-24 -1.92294047e-09] [-5.25042300e-27 -1.17533492e-24 -1.92294047e-09] [-8.82703365e-27 -1.97593711e-24 -3.23278959e-09] [-8.82676840e-27 -1.97593780e-24 -3.23278959e-09] [-8.82703365e-27 -1.97593734e-24 -3.23278959e-09] [-2.46717405e-26 -5.52261826e-24 -9.03544188e-09] [-2.46717405e-26 -5.52261826e-24 -9.03544188e-09] [-2.46717405e-26 -5.52261826e-24 -9.03544188e-09] [-1.44667714e-27 -3.23682794e-25 -5.29571498e-10] [-1.44655281e-27 -3.23683254e-25 -5.29571498e-10] [-1.44655281e-27 -3.23683254e-25 -5.29571498e-10] [ 9.74428023e-27 2.18125715e-24 3.56870948e-09] [ 9.74454548e-27 2.18125692e-24 3.56870948e-09] [ 9.74454548e-27 2.18125692e-24 3.56870948e-09]] stress = [ 9.29489800e-12 9.29489800e-12 7.05631048e-11 -8.80821768e-26 6.83368557e-26 -1.05784719e-27] energy per atom = -6.4338651632223565 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0