element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 14:54:56 -210.055926 0.370482 BFGS: 1 14:54:57 -210.092365 0.195065 BFGS: 2 14:54:57 -210.112780 0.141915 BFGS: 3 14:54:57 -210.117182 0.136555 BFGS: 4 14:54:57 -210.119762 0.131447 BFGS: 5 14:54:57 -210.121441 0.127106 BFGS: 6 14:54:58 -210.124955 0.116273 BFGS: 7 14:54:58 -210.130906 0.120996 BFGS: 8 14:54:58 -210.140584 0.147927 BFGS: 9 14:54:58 -210.149387 0.114912 BFGS: 10 14:54:59 -210.153912 0.036914 BFGS: 11 14:54:59 -210.154421 0.006158 BFGS: 12 14:54:59 -210.154457 0.000910 BFGS: 13 14:54:59 -210.154458 0.000183 BFGS: 14 14:54:59 -210.154458 0.000037 BFGS: 15 14:55:00 -210.154458 0.000002 BFGS: 16 14:55:00 -210.154458 0.000000 BFGS: 17 14:55:00 -210.154458 0.000000 Minimization converged after 17 steps. Maximum force component: 7.225088381745961e-09 eV/Angstrom Maximum stress component: 1.1364140013029455e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 9.45424590e-36] [2.00605458e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83763009e-01 6.83763009e-01 6.83763009e-01] [3.16236991e-01 3.16236991e-01 6.83763009e-01] [3.16236991e-01 6.83763009e-01 3.16236991e-01] [6.83763009e-01 3.16236991e-01 3.16236991e-01] [1.83763009e-01 1.83763009e-01 8.16236991e-01] [8.16236991e-01 8.16236991e-01 8.16236991e-01] [1.83763009e-01 8.16236991e-01 1.83763009e-01] [8.16236991e-01 1.83763009e-01 1.83763009e-01] [3.16236991e-01 3.16236991e-01 3.16236991e-01] [6.83763009e-01 6.83763009e-01 3.16236991e-01] [6.83763009e-01 3.16236991e-01 6.83763009e-01] [3.16236991e-01 6.83763009e-01 6.83763009e-01] [8.16236991e-01 8.16236991e-01 1.83763009e-01] [1.83763009e-01 1.83763009e-01 1.83763009e-01] [8.16236991e-01 1.83763009e-01 8.16236991e-01] [1.83763009e-01 8.16236991e-01 8.16236991e-01] [5.04295743e-37 3.06722320e-01 1.17771272e-01] [8.51280717e-39 6.93277680e-01 1.17771272e-01] [4.93031109e-37 3.06722320e-01 8.82228728e-01] [0.00000000e+00 6.93277680e-01 8.82228728e-01] [1.17771272e-01 9.45424590e-36 3.06722320e-01] [1.17771272e-01 0.00000000e+00 6.93277680e-01] [8.82228728e-01 9.45424590e-36 3.06722320e-01] [8.82228728e-01 0.00000000e+00 6.93277680e-01] [3.06722320e-01 1.17771272e-01 0.00000000e+00] [6.93277680e-01 1.17771272e-01 0.00000000e+00] [3.06722320e-01 8.82228728e-01 0.00000000e+00] [6.93277680e-01 8.82228728e-01 0.00000000e+00] [8.06722320e-01 5.00000000e-01 3.82228728e-01] [1.93277680e-01 5.00000000e-01 3.82228728e-01] [8.06722320e-01 5.00000000e-01 6.17771272e-01] [1.93277680e-01 5.00000000e-01 6.17771272e-01] [5.00000000e-01 6.17771272e-01 1.93277680e-01] [5.00000000e-01 6.17771272e-01 8.06722320e-01] [5.00000000e-01 3.82228728e-01 1.93277680e-01] [5.00000000e-01 3.82228728e-01 8.06722320e-01] [6.17771272e-01 8.06722320e-01 5.00000000e-01] [6.17771272e-01 1.93277680e-01 5.00000000e-01] [3.82228728e-01 8.06722320e-01 5.00000000e-01] [3.82228728e-01 1.93277680e-01 5.00000000e-01]] cellpar = Cell([[10.185529151518393, -4.7745914378443624e-32, 5.26128982951394e-33], [-1.0213058090956732e-32, 10.185529151518393, 8.56476421732787e-19], [-4.9824547700173826e-33, 8.564764217327887e-19, 10.185529151518393]]) forces = [[ 9.15005062e-64 -5.85882919e-31 -6.69580479e-31] [ 8.36975599e-32 -3.34790239e-31 6.69580479e-31] [-3.34790239e-31 -5.85882919e-31 -5.02185359e-31] [ 6.69580479e-31 1.67395120e-31 -5.02185359e-31] [-3.76639019e-31 -6.69580479e-31 -5.02185359e-31] [ 5.02185359e-31 6.69580479e-31 1.67395120e-31] [-4.60597793e-09 -4.60597793e-09 -4.60597793e-09] [ 4.60597793e-09 4.60597793e-09 -4.60597793e-09] [ 4.60597793e-09 -4.60597793e-09 4.60597793e-09] [-4.60597793e-09 4.60597793e-09 4.60597793e-09] [-4.60597793e-09 -4.60597793e-09 4.60597793e-09] [ 4.60597793e-09 4.60597793e-09 4.60597793e-09] [-4.60597793e-09 4.60597793e-09 -4.60597793e-09] [ 4.60597793e-09 -4.60597793e-09 -4.60597793e-09] [ 4.60597793e-09 4.60597793e-09 4.60597793e-09] [-4.60597793e-09 -4.60597793e-09 4.60597793e-09] [-4.60597793e-09 4.60597793e-09 -4.60597793e-09] [ 4.60597793e-09 -4.60597793e-09 -4.60597793e-09] [ 4.60597793e-09 4.60597793e-09 -4.60597793e-09] [-4.60597793e-09 -4.60597793e-09 -4.60597793e-09] [ 4.60597793e-09 -4.60597793e-09 4.60597793e-09] [-4.60597793e-09 4.60597793e-09 4.60597793e-09] [-8.36975599e-32 -2.67984195e-10 7.22508838e-09] [ 8.36975599e-32 2.67984195e-10 7.22508838e-09] [ 1.67395120e-31 -2.67984195e-10 -7.22508838e-09] [ 4.18487799e-32 2.67984195e-10 -7.22508838e-09] [ 7.22508838e-09 -2.27015356e-29 -2.67984195e-10] [ 7.22508838e-09 2.25341404e-29 2.67984195e-10] [-7.22508838e-09 -2.21993502e-29 -2.67984195e-10] [-7.22508838e-09 2.25341404e-29 2.67984195e-10] [-2.67984195e-10 7.22508838e-09 6.07372749e-28] [ 2.67984195e-10 7.22508838e-09 6.07623841e-28] [-2.67984195e-10 -7.22508838e-09 -6.07289051e-28] [ 2.67984195e-10 -7.22508838e-09 -6.07540144e-28] [-2.67984195e-10 -6.07372749e-28 -7.22508838e-09] [ 2.67984195e-10 -6.07372749e-28 -7.22508838e-09] [-2.67984195e-10 6.07372749e-28 7.22508838e-09] [ 2.67984195e-10 6.07372749e-28 7.22508838e-09] [-1.67395120e-31 7.22508838e-09 2.67984195e-10] [-1.67395120e-31 7.22508838e-09 -2.67984195e-10] [ 1.67395120e-31 -7.22508838e-09 2.67984195e-10] [ 1.67395120e-31 -7.22508838e-09 -2.67984195e-10] [ 7.22508838e-09 -2.67984195e-10 -2.27852331e-29] [ 7.22508838e-09 2.67984195e-10 2.23667453e-29] [-7.22508838e-09 -2.67984195e-10 -2.24504429e-29] [-7.22508838e-09 2.67984195e-10 2.27015356e-29]] stress = [1.13641400e-11 1.13641400e-11 1.13641400e-11 3.13224188e-29 3.16826865e-34 1.14881029e-51] energy per atom = -4.568575168732878 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0