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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 -423.099950 0.2463 BFGS: 1 16:03:03 -423.108415 0.2151 BFGS: 2 16:03:03 -423.113228 0.1859 BFGS: 3 16:03:03 -423.116279 0.1810 BFGS: 4 16:03:03 -423.126318 0.1666 BFGS: 5 16:03:03 -423.136345 0.1850 BFGS: 6 16:03:03 -423.148796 0.1426 BFGS: 7 16:03:03 -423.160845 0.1227 BFGS: 8 16:03:04 -423.172800 0.1441 BFGS: 9 16:03:04 -423.183063 0.1251 BFGS: 10 16:03:04 -423.186661 0.0723 BFGS: 11 16:03:04 -423.187690 0.0384 BFGS: 12 16:03:04 -423.187971 0.0384 BFGS: 13 16:03:04 -423.188254 0.0327 BFGS: 14 16:03:04 -423.188492 0.0281 BFGS: 15 16:03:04 -423.188616 0.0138 BFGS: 16 16:03:04 -423.188664 0.0091 BFGS: 17 16:03:04 -423.188694 0.0083 BFGS: 18 16:03:05 -423.188720 0.0080 BFGS: 19 16:03:05 -423.188735 0.0078 BFGS: 20 16:03:05 -423.188743 0.0077 BFGS: 21 16:03:05 -423.188750 0.0076 BFGS: 22 16:03:05 -423.188756 0.0076 BFGS: 23 16:03:05 -423.188763 0.0074 BFGS: 24 16:03:06 -423.188772 0.0072 BFGS: 25 16:03:06 -423.188788 0.0072 BFGS: 26 16:03:06 -423.188821 0.0119 BFGS: 27 16:03:06 -423.188878 0.0154 BFGS: 28 16:03:06 -423.188947 0.0136 BFGS: 29 16:03:06 -423.188986 0.0065 BFGS: 30 16:03:06 -423.188995 0.0018 BFGS: 31 16:03:06 -423.188996 0.0007 BFGS: 32 16:03:06 -423.188996 0.0009 BFGS: 33 16:03:06 -423.188997 0.0012 BFGS: 34 16:03:06 -423.188998 0.0014 BFGS: 35 16:03:06 -423.189000 0.0013 BFGS: 36 16:03:06 -423.189001 0.0007 BFGS: 37 16:03:06 -423.189001 0.0002 BFGS: 38 16:03:06 -423.189001 0.0001 BFGS: 39 16:03:06 -423.189001 0.0001 BFGS: 40 16:03:06 -423.189001 0.0000 BFGS: 41 16:03:06 -423.189001 0.0000 BFGS: 42 16:03:06 -423.189001 0.0000 BFGS: 43 16:03:06 -423.189001 0.0000 BFGS: 44 16:03:06 -423.189001 0.0000 BFGS: 45 16:03:06 -423.189001 0.0000 BFGS: 46 16:03:07 -423.189001 0.0000 BFGS: 47 16:03:07 -423.189001 0.0000 BFGS: 48 16:03:07 -423.189001 0.0000 BFGS: 49 16:03:07 -423.189001 0.0000 BFGS: 50 16:03:07 -423.189001 0.0000 BFGS: 51 16:03:07 -423.189001 0.0000 BFGS: 52 16:03:07 -423.189001 0.0000 BFGS: 53 16:03:07 -423.189001 0.0000 BFGS: 54 16:03:07 -423.189001 0.0000 BFGS: 55 16:03:07 -423.189001 0.0000 BFGS: 56 16:03:07 -423.189001 0.0000 BFGS: 57 16:03:07 -423.189001 0.0000 BFGS: 58 16:03:07 -423.189001 0.0000 BFGS: 59 16:03:07 -423.189001 0.0000 BFGS: 60 16:03:08 -423.189001 0.0000 BFGS: 61 16:03:08 -423.189001 0.0000 BFGS: 62 16:03:08 -423.189001 0.0000 BFGS: 63 16:03:08 -423.189001 0.0000 BFGS: 64 16:03:08 -423.189001 0.0000 BFGS: 65 16:03:08 -423.189001 0.0000 BFGS: 66 16:03:08 -423.189001 0.0000 BFGS: 67 16:03:08 -423.189001 0.0000 BFGS: 68 16:03:08 -423.189001 0.0000 Minimization converged after 68 steps. Maximum force component: 9.035980852445393e-09 eV/Angstrom Maximum stress component: 2.29289088227048e-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 4.06255195e-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 3.50856759e-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 7.50187150e-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 3.13924469e-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 5.81683575e-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 1.68503575e-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 6.37082011e-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 4.33954413e-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 1.89277989e-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 4.80119776e-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 1.64464106e-32 2.27033340e-02] [6.66666667e-01 3.33333333e-01 3.56036667e-01] [3.33333333e-01 6.66666667e-01 6.89370001e-01] [0.00000000e+00 4.43187486e-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 1.75428380e-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 4.24721340e-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 6.55548156e-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 1.36187821e-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 5.26285139e-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 3.41623687e-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 6.23232402e-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 2.58526033e-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 4.43187486e-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 7.38645809e-31 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.083000337664717, -3.404860681407538e-18, -1.5549752426269753e-17], [-1.5415001688323589, 2.669956612293647, 1.558011573805657e-17], [2.2338521703039124e-17, 2.4350057713206424e-16, 83.06955474821173]]) forces = [[ 1.36776228e-28 1.49092635e-27 5.08625438e-10] [ 1.36776228e-28 1.49092635e-27 5.08625438e-10] [ 1.36674893e-28 1.49104336e-27 5.08625438e-10] [-2.42989691e-27 -2.64870392e-26 -9.03598085e-09] [-2.42989691e-27 -2.64870392e-26 -9.03598085e-09] [-2.42962668e-27 -2.64872732e-26 -9.03598085e-09] [ 1.59861659e-27 1.74256859e-26 5.94472501e-09] [ 1.59861659e-27 1.74256859e-26 5.94472501e-09] [ 1.59861659e-27 1.74256859e-26 5.94472501e-09] [-1.78768458e-27 -1.94866175e-26 -6.64780616e-09] [-1.78768458e-27 -1.94866175e-26 -6.64780616e-09] [-1.78768458e-27 -1.94866175e-26 -6.64780616e-09] [ 1.55507772e-27 1.69510914e-26 5.78281837e-09] [ 1.55507772e-27 1.69510914e-26 5.78281837e-09] [ 1.55507772e-27 1.69510914e-26 5.78281837e-09] [-2.52682414e-28 -2.74164065e-27 -9.35622542e-10] [-2.52682414e-28 -2.74164065e-27 -9.35622542e-10] [-2.52412185e-28 -2.74187467e-27 -9.35622542e-10] [ 1.08086869e-28 1.17819859e-27 4.01939223e-10] [ 1.08086869e-28 1.17819859e-27 4.01939223e-10] [ 1.08069979e-28 1.17819859e-27 4.01939223e-10] [-4.96874084e-29 -5.34789186e-28 -1.82761214e-10] [-4.94171797e-29 -5.35257236e-28 -1.82761214e-10] [-4.94171797e-29 -5.35491261e-28 -1.82761214e-10] [ 1.33074976e-27 1.45058092e-26 4.94861707e-09] [ 1.33074976e-27 1.45058092e-26 4.94861707e-09] [ 1.33074976e-27 1.45058092e-26 4.94861707e-09] [ 7.93555798e-28 8.65088686e-27 2.95120639e-09] [ 7.93619133e-28 8.65082835e-27 2.95120639e-09] [ 7.93619133e-28 8.65082835e-27 2.95120639e-09] [-1.52203067e-28 -1.65908627e-27 -5.65992734e-10] [-1.52203067e-28 -1.65908627e-27 -5.65992734e-10] [-1.52203067e-28 -1.65908627e-27 -5.65992734e-10] [ 1.39986320e-27 1.52591788e-26 5.20562704e-09] [ 1.39986320e-27 1.52591788e-26 5.20562704e-09] [ 1.39986320e-27 1.52591788e-26 5.20562704e-09] [ 7.85587779e-28 8.54467292e-27 2.91531110e-09] [ 7.85587779e-28 8.54467292e-27 2.91531110e-09] [ 7.85047322e-28 8.54467292e-27 2.91531110e-09] [-9.27258994e-28 -1.01082697e-26 -3.44838854e-09] [-9.27318106e-28 -1.01082111e-26 -3.44838854e-09] [-9.27318106e-28 -1.01082111e-26 -3.44838854e-09] [ 1.34089912e-27 1.46164421e-26 4.98635918e-09] [ 1.34089912e-27 1.46164421e-26 4.98635918e-09] [ 1.34089912e-27 1.46164421e-26 4.98635918e-09] [-1.58752356e-27 -1.73047666e-26 -5.90347371e-09] [-1.58752356e-27 -1.73047666e-26 -5.90347371e-09] [-1.58752356e-27 -1.73047666e-26 -5.90347371e-09] [ 1.68284333e-27 1.83403840e-26 6.25693142e-09] [ 1.68284333e-27 1.83403840e-26 6.25693142e-09] [ 1.68277577e-27 1.83406180e-26 6.25693142e-09] [-1.33575611e-27 -1.45603808e-26 -4.96723403e-09] [-1.33575611e-27 -1.45603808e-26 -4.96723403e-09] [-1.33575611e-27 -1.45603808e-26 -4.96723403e-09] [-1.12675267e-28 -1.23139398e-27 -4.20006844e-10] [-1.12945495e-28 -1.23115995e-27 -4.20006844e-10] [-1.12675267e-28 -1.23162800e-27 -4.20006844e-10] [-1.42528419e-27 -1.55362798e-26 -5.30015927e-09] [-1.42528419e-27 -1.55362798e-26 -5.30015927e-09] [-1.42528419e-27 -1.55362798e-26 -5.30015927e-09] [-2.37015189e-29 -2.58357899e-28 -8.81380894e-11] [-2.37015189e-29 -2.58357899e-28 -8.81380894e-11] [-2.37015189e-29 -2.58357899e-28 -8.81380894e-11] [-6.47167170e-28 -7.05443187e-27 -2.40660010e-09] [-6.47167170e-28 -7.05443187e-27 -2.40660010e-09] [-6.47158725e-28 -7.05443187e-27 -2.40660010e-09]] stress = [-1.83677967e-13 -1.83677967e-13 2.29289088e-11 -1.71085726e-27 2.96382201e-27 -1.45773617e-30] energy per atom = -6.411954566869784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0