element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 12:48:03 -203.691086 0.760035 BFGS: 1 12:48:03 -203.742497 0.362626 BFGS: 2 12:48:03 -203.751860 0.345285 BFGS: 3 12:48:03 -203.771054 0.289026 BFGS: 4 12:48:03 -203.777397 0.268858 BFGS: 5 12:48:03 -203.797501 0.204176 BFGS: 6 12:48:03 -203.814753 0.233573 BFGS: 7 12:48:03 -203.830217 0.204197 BFGS: 8 12:48:03 -203.841561 0.163070 BFGS: 9 12:48:03 -203.845860 0.171296 BFGS: 10 12:48:03 -203.850667 0.123368 BFGS: 11 12:48:03 -203.853215 0.081891 BFGS: 12 12:48:03 -203.854577 0.066985 BFGS: 13 12:48:03 -203.855101 0.063759 BFGS: 14 12:48:03 -203.855679 0.059641 BFGS: 15 12:48:03 -203.856536 0.052671 BFGS: 16 12:48:03 -203.857443 0.048391 BFGS: 17 12:48:03 -203.857911 0.038017 BFGS: 18 12:48:03 -203.858038 0.036431 BFGS: 19 12:48:03 -203.858095 0.035474 BFGS: 20 12:48:03 -203.858194 0.032530 BFGS: 21 12:48:03 -203.858362 0.025329 BFGS: 22 12:48:03 -203.858573 0.025472 BFGS: 23 12:48:03 -203.858720 0.016774 BFGS: 24 12:48:03 -203.858769 0.008974 BFGS: 25 12:48:04 -203.858779 0.004082 BFGS: 26 12:48:04 -203.858781 0.002805 BFGS: 27 12:48:04 -203.858782 0.001269 BFGS: 28 12:48:05 -203.858782 0.000908 BFGS: 29 12:48:05 -203.858782 0.000531 BFGS: 30 12:48:05 -203.858782 0.000265 BFGS: 31 12:48:05 -203.858782 0.000135 BFGS: 32 12:48:05 -203.858782 0.000066 BFGS: 33 12:48:05 -203.858782 0.000036 BFGS: 34 12:48:05 -203.858782 0.000020 BFGS: 35 12:48:05 -203.858782 0.000017 BFGS: 36 12:48:05 -203.858782 0.000020 BFGS: 37 12:48:05 -203.858782 0.000018 BFGS: 38 12:48:05 -203.858782 0.000010 BFGS: 39 12:48:05 -203.858782 0.000004 BFGS: 40 12:48:06 -203.858782 0.000001 BFGS: 41 12:48:06 -203.858782 0.000000 BFGS: 42 12:48:06 -203.858782 0.000000 Minimization converged after 42 steps. Maximum force component: 2.1825773410810716e-09 eV/Angstrom Maximum stress component: 6.574224599675664e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.15703061e-35 0.00000000e+00 1.71331057e-01] [0.00000000e+00 5.44019059e-35 6.71331057e-01] [3.73954680e-35 0.00000000e+00 2.96620628e-01] [0.00000000e+00 9.97368274e-35 7.96620628e-01] [0.00000000e+00 0.00000000e+00 4.21948528e-01] [0.00000000e+00 0.00000000e+00 9.21948528e-01] [3.33333333e-01 6.66666667e-01 4.67528400e-02] [6.66666667e-01 3.33333333e-01 5.46752840e-01] [3.33333333e-01 6.66666667e-01 6.09304560e-01] [6.66666667e-01 3.33333333e-01 1.09304560e-01] [3.33333333e-01 6.66666667e-01 2.34112409e-01] [6.66666667e-01 3.33333333e-01 7.34112409e-01] [3.33333333e-01 6.66666667e-01 8.59394319e-01] [6.66666667e-01 3.33333333e-01 3.59394319e-01] [3.33333333e-01 6.66666667e-01 4.83975181e-01] [6.66666667e-01 3.33333333e-01 9.83975181e-01] [1.37414178e-35 0.00000000e+00 1.24977937e-01] [0.00000000e+00 0.00000000e+00 6.24977937e-01] [2.94458953e-36 0.00000000e+00 2.50175758e-01] [0.00000000e+00 0.00000000e+00 7.50175758e-01] [0.00000000e+00 0.00000000e+00 3.75464572e-01] [0.00000000e+00 0.00000000e+00 8.75464572e-01] [3.33333333e-01 6.66666667e-01 1.53224289e-04] [6.66666667e-01 3.33333333e-01 5.00153224e-01] [3.33333333e-01 6.66666667e-01 5.62820973e-01] [6.66666667e-01 3.33333333e-01 6.28209728e-02] [3.33333333e-01 6.66666667e-01 1.87511486e-01] [6.66666667e-01 3.33333333e-01 6.87511486e-01] [3.33333333e-01 6.66666667e-01 8.12794641e-01] [6.66666667e-01 3.33333333e-01 3.12794641e-01] [3.33333333e-01 6.66666667e-01 4.37621907e-01] [6.66666667e-01 3.33333333e-01 9.37621907e-01]] cellpar = Cell([[3.065893062112631, 1.7419988561069242e-18, -6.6305119533921906e-21], [-1.5329465310563155, 2.6551412770760003, -1.3261023906732313e-20], [-8.801090356881486e-20, -2.5406559433538694e-19, 40.69496930556218]]) forces = [[-4.72025430e-30 -1.36262005e-29 2.18257734e-09] [-4.72025430e-30 -1.36262005e-29 2.18257734e-09] [-2.72045921e-30 -7.85328929e-30 1.25790101e-09] [-3.12355307e-30 -7.85328929e-30 1.25790101e-09] [-1.48412551e-30 -4.28430131e-30 6.86238177e-10] [-1.68567244e-30 -4.28430131e-30 6.86238177e-10] [ 1.09313476e-30 4.08651364e-30 -5.98642094e-10] [ 1.72296892e-30 3.69378792e-30 -5.98642094e-10] [ 4.62100240e-30 1.28742322e-29 -1.95029992e-09] [ 4.62100240e-30 1.28742322e-29 -1.95029992e-09] [-2.80540975e-31 6.63739117e-30 -6.15821005e-10] [ 3.14575686e-30 4.19376449e-30 -6.15821005e-10] [ 6.32094006e-31 1.35924552e-30 -1.05886355e-10] [ 6.32094006e-31 1.35924552e-30 -1.05886355e-10] [-2.40841861e-30 -7.38886757e-30 1.18351223e-09] [-2.55957881e-30 -7.38886757e-30 1.18351223e-09] [ 3.06646651e-30 1.14121162e-29 -1.88385171e-09] [ 3.26801344e-30 1.10630267e-29 -1.88385171e-09] [ 2.04066240e-30 9.38178017e-30 -1.50272711e-09] [ 3.24994399e-30 7.98542207e-30 -1.50272711e-09] [ 1.72179690e-31 4.97039952e-31 -7.96133992e-11] [ 1.72179690e-31 4.97039952e-31 -7.96133992e-11] [-2.37245956e-30 -6.84870083e-30 1.09699100e-09] [-2.37245956e-30 -6.84870083e-30 1.09699100e-09] [ 3.49549067e-30 9.79970445e-30 -1.58714172e-09] [ 3.43250725e-30 9.90879492e-30 -1.58714172e-09] [-2.89432111e-30 -1.30097124e-29 2.08383133e-09] [-4.30514963e-30 -1.26606228e-29 2.08383133e-09] [-1.85698753e-30 -6.05884030e-30 8.58644184e-10] [-2.15930792e-30 -5.88429553e-30 8.58644184e-10] [ 1.61366378e-30 6.75278323e-30 -1.02571196e-09] [ 3.22603923e-30 5.35642513e-30 -1.02571196e-09]] stress = [-6.57422460e-11 -6.57422460e-11 -4.41112744e-11 -1.12690170e-26 -3.90370157e-27 -6.90827809e-27] energy per atom = -6.370586942169134 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0