----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:54:34]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43d (220) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.352805440000000 3.352805440000000 3.352805440000000 b 3.352805440000000 -3.352805440000000 3.352805440000000 c 3.352805440000000 3.352805440000000 -3.352805440000000 Atomic positions (fractional): *1 N 0.85810842181801 0.50000000000000 0.00000000000000 14.007 2 N 0.50000000000000 0.00000000000000 0.35810842181801 14.007 3 N 0.14189157818199 0.14189157818199 0.14189157818199 14.007 4 N 0.00000000000000 0.35810842181801 0.50000000000000 14.007 5 N 0.64189157818199 0.64189157818199 0.64189157818199 14.007 6 N 0.00000000000000 0.85810842181801 0.50000000000000 14.007 7 N 0.35810842181801 0.50000000000000 0.00000000000000 14.007 8 N 0.50000000000000 0.00000000000000 0.85810842181801 14.007 *9 Zr 0.37500000000000 0.25000000000000 0.62500000000000 91.224 10 Zr 0.25000000000000 0.62500000000000 0.37500000000000 91.224 11 Zr 0.75000000000000 0.87500000000000 0.12500000000000 91.224 12 Zr 0.62500000000000 0.37500000000000 0.25000000000000 91.224 13 Zr 0.87500000000000 0.12500000000000 0.75000000000000 91.224 14 Zr 0.12500000000000 0.75000000000000 0.87500000000000 91.224 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.705610879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.705610879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.705610879999999 Atomic positions (fractional): *1 N 0.82094578909099 0.17905421090901 0.67905421090901 14.007 > 1 2 N 0.42905421090901 0.92905421090901 0.57094578909099 14.007 > 2 3 N 0.07094578909099 0.07094578909099 0.07094578909099 14.007 > 3 4 N 0.42905421090901 0.07094578909099 0.92905421090901 14.007 > 4 5 N 0.32094578909099 0.32094578909099 0.32094578909099 14.007 > 5 6 N 0.17905421090901 0.32094578909099 0.67905421090901 14.007 > 6 7 N 0.07094578909099 0.92905421090901 0.42905421090901 14.007 > 7 8 N 0.17905421090901 0.67905421090901 0.82094578909099 14.007 > 8 9 N 0.32094578909099 0.67905421090901 0.17905421090901 14.007 > 1 10 N 0.92905421090901 0.42905421090901 0.07094578909099 14.007 > 2 11 N 0.57094578909099 0.57094578909099 0.57094578909099 14.007 > 3 12 N 0.92905421090901 0.57094578909099 0.42905421090901 14.007 > 4 13 N 0.82094578909099 0.82094578909099 0.82094578909099 14.007 > 5 14 N 0.67905421090901 0.82094578909099 0.17905421090901 14.007 > 6 15 N 0.57094578909099 0.42905421090901 0.92905421090901 14.007 > 7 16 N 0.67905421090901 0.17905421090901 0.32094578909099 14.007 > 8 *17 Zr 0.25000000000000 0.37500000000000 0.00000000000000 91.224 > 9 18 Zr 0.87500000000000 0.50000000000000 0.75000000000000 91.224 > 10 19 Zr 0.12500000000000 0.00000000000000 0.75000000000000 91.224 > 11 20 Zr 0.00000000000000 0.25000000000000 0.37500000000000 91.224 > 12 21 Zr 0.50000000000000 0.25000000000000 0.62500000000000 91.224 > 13 22 Zr 0.75000000000000 0.12500000000000 0.00000000000000 91.224 > 14 23 Zr 0.75000000000000 0.87500000000000 0.50000000000000 91.224 > 9 24 Zr 0.37500000000000 0.00000000000000 0.25000000000000 91.224 > 10 25 Zr 0.62500000000000 0.50000000000000 0.25000000000000 91.224 > 11 26 Zr 0.50000000000000 0.75000000000000 0.87500000000000 91.224 > 12 27 Zr 0.00000000000000 0.75000000000000 0.12500000000000 91.224 > 13 28 Zr 0.25000000000000 0.62500000000000 0.50000000000000 91.224 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 6.705610879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.705610879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.705610879999999 Atomic positions (fractional): *1 N 0.82094578909099 0.17905421090901 0.67905421090901 14.007 > 1 2 N 0.42905421090901 0.92905421090901 0.57094578909099 14.007 > 2 3 N 0.07094578909099 0.07094578909099 0.07094578909099 14.007 > 3 4 N 0.42905421090901 0.07094578909099 0.92905421090901 14.007 > 4 5 N 0.32094578909099 0.32094578909099 0.32094578909099 14.007 > 5 6 N 0.17905421090901 0.32094578909099 0.67905421090901 14.007 > 6 7 N 0.07094578909099 0.92905421090901 0.42905421090901 14.007 > 7 8 N 0.17905421090901 0.67905421090901 0.82094578909099 14.007 > 8 9 N 0.32094578909099 0.67905421090901 0.17905421090901 14.007 > 1 10 N 0.92905421090901 0.42905421090901 0.07094578909099 14.007 > 2 11 N 0.57094578909099 0.57094578909099 0.57094578909099 14.007 > 3 12 N 0.92905421090901 0.57094578909099 0.42905421090901 14.007 > 4 13 N 0.82094578909099 0.82094578909099 0.82094578909099 14.007 > 5 14 N 0.67905421090901 0.82094578909099 0.17905421090901 14.007 > 6 15 N 0.57094578909099 0.42905421090901 0.92905421090901 14.007 > 7 16 N 0.67905421090901 0.17905421090901 0.32094578909099 14.007 > 8 *17 Zr 0.25000000000000 0.37500000000000 0.00000000000000 91.224 > 9 18 Zr 0.87500000000000 0.50000000000000 0.75000000000000 91.224 > 10 19 Zr 0.12500000000000 0.00000000000000 0.75000000000000 91.224 > 11 20 Zr 0.00000000000000 0.25000000000000 0.37500000000000 91.224 > 12 21 Zr 0.50000000000000 0.25000000000000 0.62500000000000 91.224 > 13 22 Zr 0.75000000000000 0.12500000000000 0.00000000000000 91.224 > 14 23 Zr 0.75000000000000 0.87500000000000 0.50000000000000 91.224 > 9 24 Zr 0.37500000000000 0.00000000000000 0.25000000000000 91.224 > 10 25 Zr 0.62500000000000 0.50000000000000 0.25000000000000 91.224 > 11 26 Zr 0.50000000000000 0.75000000000000 0.87500000000000 91.224 > 12 27 Zr 0.00000000000000 0.75000000000000 0.12500000000000 91.224 > 13 28 Zr 0.25000000000000 0.62500000000000 0.50000000000000 91.224 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.2446571 0.0000000 0.0000000 0.0000000 13.2446571 0.0000000 0.0000000 0.0000000 13.2446571 -------------------------- Born effective charges -------------------------- 1 N -3.7213923 0.0658982 0.3801104 0.3801104 -3.7213923 -0.0658982 0.0658982 -0.3801104 -3.7213923 2 N -3.7213923 -0.3801104 0.0658982 -0.0658982 -3.7213923 0.3801104 0.3801104 0.0658982 -3.7213923 3 N -3.7213923 -0.3801104 -0.0658982 -0.0658982 -3.7213923 -0.3801104 -0.3801104 -0.0658982 -3.7213923 4 N -3.7213923 0.3801104 -0.0658982 0.0658982 -3.7213923 0.3801104 -0.3801104 0.0658982 -3.7213923 5 N -3.7213923 -0.0658982 -0.3801104 -0.3801104 -3.7213923 -0.0658982 -0.0658982 -0.3801104 -3.7213923 6 N -3.7213923 0.0658982 -0.3801104 0.3801104 -3.7213923 0.0658982 -0.0658982 0.3801104 -3.7213923 7 N -3.7213923 0.3801104 0.0658982 0.0658982 -3.7213923 -0.3801104 0.3801104 -0.0658982 -3.7213923 8 N -3.7213923 -0.0658982 0.3801104 -0.3801104 -3.7213923 0.0658982 0.0658982 0.3801104 -3.7213923 9 Zr 5.0615583 0.0000000 0.0155135 0.0000000 4.7624524 0.0000000 -0.0155135 0.0000000 5.0615583 10 Zr 4.7624524 0.0000000 0.0000000 0.0000000 5.0615583 -0.0155135 0.0000000 0.0155135 5.0615583 11 Zr 4.7624524 0.0000000 0.0000000 0.0000000 5.0615583 0.0155135 0.0000000 -0.0155135 5.0615583 12 Zr 5.0615583 -0.0155135 0.0000000 0.0155135 5.0615583 0.0000000 0.0000000 0.0000000 4.7624524 13 Zr 5.0615583 0.0155135 0.0000000 -0.0155135 5.0615583 0.0000000 0.0000000 0.0000000 4.7624524 14 Zr 5.0615583 0.0000000 -0.0155135 0.0000000 4.7624524 0.0000000 0.0155135 0.0000000 5.0615583 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 84/84 Permutation basis: 2193/2193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 81 Number of blocks in projector: 81 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 47 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (81, 75), data: False |-- (34, 31), data: True |-- (47, 44), data: True ----- Solver_atoms: 1 -- 28 / 28 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.009 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.010 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 84/84 Permutation basis: 2193/2193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 81 Number of blocks in projector: 81 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 47 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 34 Use standard eigh solver. Tree of FC basis block matrices: - (81, 75), data: False |-- (34, 31), data: True |-- (47, 44), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:54:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:54:36]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43d (220) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.352805440000000 3.352805440000000 3.352805440000000 b 3.352805440000000 -3.352805440000000 3.352805440000000 c 3.352805440000000 3.352805440000000 -3.352805440000000 Atomic positions (fractional): 1 N 0.85810842181801 0.50000000000000 0.00000000000000 14.007 2 N 0.50000000000000 0.00000000000000 0.35810842181801 14.007 3 N 0.14189157818199 0.14189157818199 0.14189157818199 14.007 4 N 0.00000000000000 0.35810842181801 0.50000000000000 14.007 5 N 0.64189157818199 0.64189157818199 0.64189157818199 14.007 6 N 0.00000000000000 0.85810842181801 0.50000000000000 14.007 7 N 0.35810842181801 0.50000000000000 0.00000000000000 14.007 8 N 0.50000000000000 0.00000000000000 0.85810842181801 14.007 9 Zr 0.37500000000000 0.25000000000000 0.62500000000000 91.224 10 Zr 0.25000000000000 0.62500000000000 0.37500000000000 91.224 11 Zr 0.75000000000000 0.87500000000000 0.12500000000000 91.224 12 Zr 0.62500000000000 0.37500000000000 0.25000000000000 91.224 13 Zr 0.87500000000000 0.12500000000000 0.75000000000000 91.224 14 Zr 0.12500000000000 0.75000000000000 0.87500000000000 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.705610879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.705610879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.705610879999999 Atomic positions (fractional): 1 N 0.82094578909099 0.17905421090901 0.67905421090901 14.007 > 1 2 N 0.42905421090901 0.92905421090901 0.57094578909099 14.007 > 2 3 N 0.07094578909099 0.07094578909099 0.07094578909099 14.007 > 3 4 N 0.42905421090901 0.07094578909099 0.92905421090901 14.007 > 4 5 N 0.32094578909099 0.32094578909099 0.32094578909099 14.007 > 5 6 N 0.17905421090901 0.32094578909099 0.67905421090901 14.007 > 6 7 N 0.07094578909099 0.92905421090901 0.42905421090901 14.007 > 7 8 N 0.17905421090901 0.67905421090901 0.82094578909099 14.007 > 8 9 N 0.32094578909099 0.67905421090901 0.17905421090901 14.007 > 1 10 N 0.92905421090901 0.42905421090901 0.07094578909099 14.007 > 2 11 N 0.57094578909099 0.57094578909099 0.57094578909099 14.007 > 3 12 N 0.92905421090901 0.57094578909099 0.42905421090901 14.007 > 4 13 N 0.82094578909099 0.82094578909099 0.82094578909099 14.007 > 5 14 N 0.67905421090901 0.82094578909099 0.17905421090901 14.007 > 6 15 N 0.57094578909099 0.42905421090901 0.92905421090901 14.007 > 7 16 N 0.67905421090901 0.17905421090901 0.32094578909099 14.007 > 8 17 Zr 0.25000000000000 0.37500000000000 0.00000000000000 91.224 > 17 18 Zr 0.87500000000000 0.50000000000000 0.75000000000000 91.224 > 18 19 Zr 0.12500000000000 0.00000000000000 0.75000000000000 91.224 > 19 20 Zr 0.00000000000000 0.25000000000000 0.37500000000000 91.224 > 20 21 Zr 0.50000000000000 0.25000000000000 0.62500000000000 91.224 > 21 22 Zr 0.75000000000000 0.12500000000000 0.00000000000000 91.224 > 22 23 Zr 0.75000000000000 0.87500000000000 0.50000000000000 91.224 > 17 24 Zr 0.37500000000000 0.00000000000000 0.25000000000000 91.224 > 18 25 Zr 0.62500000000000 0.50000000000000 0.25000000000000 91.224 > 19 26 Zr 0.50000000000000 0.75000000000000 0.87500000000000 91.224 > 20 27 Zr 0.00000000000000 0.75000000000000 0.12500000000000 91.224 > 21 28 Zr 0.25000000000000 0.62500000000000 0.50000000000000 91.224 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.2446571 0.0000000 0.0000000 0.0000000 13.2446571 0.0000000 0.0000000 0.0000000 13.2446571 -------------------------- Born effective charges -------------------------- 1 N -3.7213923 0.0658982 0.3801104 0.3801104 -3.7213923 -0.0658982 0.0658982 -0.3801104 -3.7213923 2 N -3.7213923 -0.3801104 0.0658982 -0.0658982 -3.7213923 0.3801104 0.3801104 0.0658982 -3.7213923 3 N -3.7213923 -0.3801104 -0.0658982 -0.0658982 -3.7213923 -0.3801104 -0.3801104 -0.0658982 -3.7213923 4 N -3.7213923 0.3801104 -0.0658982 0.0658982 -3.7213923 0.3801104 -0.3801104 0.0658982 -3.7213923 5 N -3.7213923 -0.0658982 -0.3801104 -0.3801104 -3.7213923 -0.0658982 -0.0658982 -0.3801104 -3.7213923 6 N -3.7213923 0.0658982 -0.3801104 0.3801104 -3.7213923 0.0658982 -0.0658982 0.3801104 -3.7213923 7 N -3.7213923 0.3801104 0.0658982 0.0658982 -3.7213923 -0.3801104 0.3801104 -0.0658982 -3.7213923 8 N -3.7213923 -0.0658982 0.3801104 -0.3801104 -3.7213923 0.0658982 0.0658982 0.3801104 -3.7213923 9 Zr 5.0615583 0.0000000 0.0155135 0.0000000 4.7624524 0.0000000 -0.0155135 0.0000000 5.0615583 10 Zr 4.7624524 0.0000000 0.0000000 0.0000000 5.0615583 -0.0155135 0.0000000 0.0155135 5.0615583 11 Zr 4.7624524 0.0000000 0.0000000 0.0000000 5.0615583 0.0155135 0.0000000 -0.0155135 5.0615583 12 Zr 5.0615583 -0.0155135 0.0000000 0.0155135 5.0615583 0.0000000 0.0000000 0.0000000 4.7624524 13 Zr 5.0615583 0.0155135 0.0000000 -0.0155135 5.0615583 0.0000000 0.0000000 0.0000000 4.7624524 14 Zr 5.0615583 0.0000000 -0.0155135 0.0000000 4.7624524 0.0000000 0.0155135 0.0000000 5.0615583 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (zxy) -0.00000002 (zxy) -0.00000002 (zyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000003 (xz) 0.00000003 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:54:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:54:38]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43d (220) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.352805440000000 3.352805440000000 3.352805440000000 b 3.352805440000000 -3.352805440000000 3.352805440000000 c 3.352805440000000 3.352805440000000 -3.352805440000000 Atomic positions (fractional): 1 N 0.85810842181801 0.50000000000000 0.00000000000000 14.007 2 N 0.50000000000000 0.00000000000000 0.35810842181801 14.007 3 N 0.14189157818199 0.14189157818199 0.14189157818199 14.007 4 N 0.00000000000000 0.35810842181801 0.50000000000000 14.007 5 N 0.64189157818199 0.64189157818199 0.64189157818199 14.007 6 N 0.00000000000000 0.85810842181801 0.50000000000000 14.007 7 N 0.35810842181801 0.50000000000000 0.00000000000000 14.007 8 N 0.50000000000000 0.00000000000000 0.85810842181801 14.007 9 Zr 0.37500000000000 0.25000000000000 0.62500000000000 91.224 10 Zr 0.25000000000000 0.62500000000000 0.37500000000000 91.224 11 Zr 0.75000000000000 0.87500000000000 0.12500000000000 91.224 12 Zr 0.62500000000000 0.37500000000000 0.25000000000000 91.224 13 Zr 0.87500000000000 0.12500000000000 0.75000000000000 91.224 14 Zr 0.12500000000000 0.75000000000000 0.87500000000000 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.705610879999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.705610879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.705610879999999 Atomic positions (fractional): 1 N 0.82094578909099 0.17905421090901 0.67905421090901 14.007 > 1 2 N 0.42905421090901 0.92905421090901 0.57094578909099 14.007 > 2 3 N 0.07094578909099 0.07094578909099 0.07094578909099 14.007 > 3 4 N 0.42905421090901 0.07094578909099 0.92905421090901 14.007 > 4 5 N 0.32094578909099 0.32094578909099 0.32094578909099 14.007 > 5 6 N 0.17905421090901 0.32094578909099 0.67905421090901 14.007 > 6 7 N 0.07094578909099 0.92905421090901 0.42905421090901 14.007 > 7 8 N 0.17905421090901 0.67905421090901 0.82094578909099 14.007 > 8 9 N 0.32094578909099 0.67905421090901 0.17905421090901 14.007 > 1 10 N 0.92905421090901 0.42905421090901 0.07094578909099 14.007 > 2 11 N 0.57094578909099 0.57094578909099 0.57094578909099 14.007 > 3 12 N 0.92905421090901 0.57094578909099 0.42905421090901 14.007 > 4 13 N 0.82094578909099 0.82094578909099 0.82094578909099 14.007 > 5 14 N 0.67905421090901 0.82094578909099 0.17905421090901 14.007 > 6 15 N 0.57094578909099 0.42905421090901 0.92905421090901 14.007 > 7 16 N 0.67905421090901 0.17905421090901 0.32094578909099 14.007 > 8 17 Zr 0.25000000000000 0.37500000000000 0.00000000000000 91.224 > 17 18 Zr 0.87500000000000 0.50000000000000 0.75000000000000 91.224 > 18 19 Zr 0.12500000000000 0.00000000000000 0.75000000000000 91.224 > 19 20 Zr 0.00000000000000 0.25000000000000 0.37500000000000 91.224 > 20 21 Zr 0.50000000000000 0.25000000000000 0.62500000000000 91.224 > 21 22 Zr 0.75000000000000 0.12500000000000 0.00000000000000 91.224 > 22 23 Zr 0.75000000000000 0.87500000000000 0.50000000000000 91.224 > 17 24 Zr 0.37500000000000 0.00000000000000 0.25000000000000 91.224 > 18 25 Zr 0.62500000000000 0.50000000000000 0.25000000000000 91.224 > 19 26 Zr 0.50000000000000 0.75000000000000 0.87500000000000 91.224 > 20 27 Zr 0.00000000000000 0.75000000000000 0.12500000000000 91.224 > 21 28 Zr 0.25000000000000 0.62500000000000 0.50000000000000 91.224 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.2446571 0.0000000 0.0000000 0.0000000 13.2446571 0.0000000 0.0000000 0.0000000 13.2446571 -------------------------- Born effective charges -------------------------- 1 N -3.7213923 0.0658982 0.3801104 0.3801104 -3.7213923 -0.0658982 0.0658982 -0.3801104 -3.7213923 2 N -3.7213923 -0.3801104 0.0658982 -0.0658982 -3.7213923 0.3801104 0.3801104 0.0658982 -3.7213923 3 N -3.7213923 -0.3801104 -0.0658982 -0.0658982 -3.7213923 -0.3801104 -0.3801104 -0.0658982 -3.7213923 4 N -3.7213923 0.3801104 -0.0658982 0.0658982 -3.7213923 0.3801104 -0.3801104 0.0658982 -3.7213923 5 N -3.7213923 -0.0658982 -0.3801104 -0.3801104 -3.7213923 -0.0658982 -0.0658982 -0.3801104 -3.7213923 6 N -3.7213923 0.0658982 -0.3801104 0.3801104 -3.7213923 0.0658982 -0.0658982 0.3801104 -3.7213923 7 N -3.7213923 0.3801104 0.0658982 0.0658982 -3.7213923 -0.3801104 0.3801104 -0.0658982 -3.7213923 8 N -3.7213923 -0.0658982 0.3801104 -0.3801104 -3.7213923 0.0658982 0.0658982 0.3801104 -3.7213923 9 Zr 5.0615583 0.0000000 0.0155135 0.0000000 4.7624524 0.0000000 -0.0155135 0.0000000 5.0615583 10 Zr 4.7624524 0.0000000 0.0000000 0.0000000 5.0615583 -0.0155135 0.0000000 0.0155135 5.0615583 11 Zr 4.7624524 0.0000000 0.0000000 0.0000000 5.0615583 0.0155135 0.0000000 -0.0155135 5.0615583 12 Zr 5.0615583 -0.0155135 0.0000000 0.0155135 5.0615583 0.0000000 0.0000000 0.0000000 4.7624524 13 Zr 5.0615583 0.0155135 0.0000000 -0.0155135 5.0615583 0.0000000 0.0000000 0.0000000 4.7624524 14 Zr 5.0615583 0.0000000 -0.0155135 0.0000000 4.7624524 0.0000000 0.0155135 0.0000000 5.0615583 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (zxy) -0.00000002 (zxy) -0.00000002 (zyx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 11 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.78, Number of G-points: 321, Lambda: 0.30 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 4.201 ( 0.000 0.000 0.000) 0.000 4.201 ( -0.000 0.000 0.000) 0.000 4.201 ( 0.000 -0.000 0.000) 0.000 5.056 ( -0.000 -0.000 0.000) 0.000 5.056 ( 0.000 0.000 0.000) 0.000 5.981 ( 0.000 0.000 -0.000) 0.000 5.981 ( 0.000 0.000 -0.000) 0.000 5.981 ( -0.000 -0.000 0.000) 0.000 7.996 ( 0.000 0.000 0.000) 0.000 8.730 ( 0.000 0.000 0.000) 0.000 8.730 ( 0.000 0.000 0.000) 0.000 8.730 ( -0.000 0.000 -0.000) 0.000 8.953 ( 0.000 0.000 0.000) 0.000 8.953 ( 0.000 0.000 0.000) 0.000 8.953 ( 0.000 0.000 -0.000) 0.000 9.402 ( 0.000 0.000 0.000) 0.000 10.859 ( -0.000 -0.000 0.000) 0.000 10.859 ( -0.000 -0.000 0.000) 0.000 10.859 ( -0.000 0.000 0.000) 0.000 12.111 ( -0.000 -0.000 0.000) 0.000 12.111 ( 0.000 -0.000 0.000) 0.000 12.111 ( 0.000 0.000 0.000) 0.000 12.122 ( 0.000 0.000 0.000) 0.000 12.122 ( 0.000 0.000 0.000) 0.000 12.122 ( 0.000 0.000 0.000) 0.000 14.264 ( 0.000 0.000 0.000) 0.000 14.264 ( -0.000 0.000 0.000) 0.000 14.264 ( -0.000 0.000 0.000) 0.000 14.886 ( 0.000 -0.000 0.000) 0.000 14.886 ( -0.000 -0.000 0.000) 0.000 14.886 ( 0.000 -0.000 -0.000) 0.000 16.835 ( 0.000 0.000 0.000) 0.000 17.909 ( 0.000 0.000 0.000) 0.000 17.909 ( 0.000 0.000 -0.000) 0.000 19.205 ( 0.000 0.000 0.000) 0.000 19.205 ( 0.000 0.000 0.000) 0.000 19.205 ( 0.000 0.000 -0.000) 0.000 19.533 ( -0.000 -0.000 0.000) 0.000 19.533 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -0.000 20.405 20.405) 28.857 0.812 ( -0.000 29.438 29.438) 41.631 1.381 ( -0.000 49.990 49.990) 70.696 4.215 ( -0.000 0.092 0.092) 0.130 4.247 ( -0.000 3.403 3.403) 4.813 4.260 ( -0.000 4.031 4.031) 5.701 4.805 ( 0.000 -13.020 -13.020) 18.413 5.024 ( 0.000 -2.118 -2.118) 2.995 5.988 ( -0.000 0.347 0.347) 0.490 6.041 ( -0.000 4.082 4.082) 5.772 6.251 ( -0.000 15.635 15.635) 22.111 7.944 ( 0.000 -3.400 -3.400) 4.809 8.581 ( 0.000 -9.255 -9.255) 13.089 8.601 ( 0.000 -8.081 -8.081) 11.428 8.967 ( -0.000 0.240 0.240) 0.339 9.004 ( -0.000 2.642 2.642) 3.736 9.007 ( -0.000 2.226 2.226) 3.148 9.098 ( 0.000 -2.893 -2.893) 4.092 9.563 ( -0.000 11.384 11.384) 16.099 10.840 ( 0.000 -1.402 -1.402) 1.983 10.869 ( -0.000 0.786 0.786) 1.112 11.684 ( 0.000 -0.860 -0.860) 1.216 12.016 ( 0.000 -5.966 -5.966) 8.438 12.026 ( 0.000 -5.847 -5.847) 8.268 12.070 ( 0.000 -3.886 -3.886) 5.496 12.115 ( 0.000 -0.375 -0.375) 0.530 12.127 ( -0.000 0.420 0.420) 0.594 14.169 ( 0.000 -5.292 -5.292) 7.483 14.207 ( 0.000 -3.278 -3.278) 4.636 14.275 ( -0.000 0.757 0.757) 1.070 15.003 ( -0.000 8.907 8.907) 12.597 15.053 ( -0.000 11.087 11.087) 15.679 15.081 ( -0.000 12.208 12.208) 17.265 16.832 ( 0.000 -0.238 -0.238) 0.337 17.913 ( -0.000 0.235 0.235) 0.332 17.929 ( -0.000 1.449 1.449) 2.049 18.255 ( 0.000 -0.993 -0.993) 1.404 19.118 ( 0.000 -5.558 -5.558) 7.860 19.161 ( 0.000 -3.226 -3.226) 4.562 19.168 ( 0.000 -2.749 -2.749) 3.888 19.516 ( 0.000 -1.156 -1.156) 1.635 19.564 ( -0.000 1.522 1.522) 2.152 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -0.000 17.177 17.177) 24.292 1.584 ( -0.000 27.328 27.328) 38.648 2.679 ( -0.000 45.014 45.014) 63.660 4.047 ( 0.000 -14.180 -14.180) 20.054 4.381 ( -0.000 6.128 6.128) 8.667 4.382 ( -0.000 4.845 4.845) 6.852 4.695 ( -0.000 8.052 8.052) 11.388 4.956 ( 0.000 -2.735 -2.735) 3.867 5.983 ( 0.000 -1.044 -1.044) 1.477 6.180 ( -0.000 5.897 5.897) 8.340 6.687 ( -0.000 15.310 15.310) 21.652 7.828 ( 0.000 -5.555 -5.555) 7.856 8.297 ( 0.000 -10.184 -10.184) 14.403 8.331 ( 0.000 -11.531 -11.531) 16.308 8.926 ( 0.000 -3.668 -3.668) 5.187 8.956 ( 0.000 -5.149 -5.149) 7.282 9.076 ( -0.000 2.464 2.464) 3.484 9.082 ( -0.000 1.058 1.058) 1.496 9.968 ( -0.000 16.915 16.915) 23.921 10.782 ( 0.000 -2.929 -2.929) 4.142 10.910 ( -0.000 2.493 2.493) 3.526 11.625 ( 0.000 -3.192 -3.192) 4.514 11.816 ( 0.000 -8.898 -8.898) 12.584 11.816 ( 0.000 -8.175 -8.175) 11.561 11.927 ( 0.000 -6.332 -6.332) 8.955 12.144 ( -0.000 0.779 0.779) 1.102 12.156 ( -0.000 3.908 3.908) 5.527 14.035 ( 0.000 -4.219 -4.219) 5.966 14.118 ( 0.000 -3.182 -3.182) 4.500 14.293 ( -0.000 0.214 0.214) 0.303 15.324 ( -0.000 14.088 14.088) 19.924 15.426 ( -0.000 15.603 15.603) 22.066 15.467 ( -0.000 15.433 15.433) 21.826 16.820 ( 0.000 -0.646 -0.646) 0.913 17.916 ( 0.000 -0.101 -0.101) 0.143 17.982 ( -0.000 2.312 2.312) 3.269 18.212 ( 0.000 -2.187 -2.187) 3.094 18.946 ( 0.000 -6.591 -6.591) 9.322 19.034 ( 0.000 -6.078 -6.078) 8.596 19.057 ( 0.000 -5.379 -5.379) 7.606 19.479 ( 0.000 -1.419 -1.419) 2.007 19.585 ( 0.000 -0.192 -0.192) 0.272 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( -0.000 13.965 13.965) 19.750 2.281 ( -0.000 23.675 23.675) 33.481 3.575 ( 0.000 -12.262 -12.262) 17.341 3.799 ( -0.000 30.317 30.317) 42.875 4.535 ( -0.000 3.547 3.547) 5.016 4.546 ( -0.000 7.635 7.635) 10.798 4.889 ( 0.000 -1.574 -1.574) 2.226 5.117 ( -0.000 21.502 21.502) 30.409 5.925 ( 0.000 -2.821 -2.821) 3.989 6.358 ( -0.000 7.323 7.323) 10.356 7.039 ( -0.000 10.138 10.138) 14.337 7.562 ( 0.000 -14.700 -14.700) 20.789 7.991 ( 0.000 -13.232 -13.232) 18.713 8.150 ( -0.000 0.237 0.237) 0.336 8.757 ( 0.000 -8.846 -8.846) 12.511 8.811 ( 0.000 -4.985 -4.985) 7.049 9.096 ( 0.000 -0.044 -0.044) 0.063 9.128 ( -0.000 1.220 1.220) 1.725 10.359 ( -0.000 9.803 9.803) 13.863 10.686 ( 0.000 -3.944 -3.944) 5.578 11.016 ( -0.000 4.927 4.927) 6.967 11.514 ( 0.000 -6.111 -6.111) 8.642 11.560 ( 0.000 -9.359 -9.359) 13.235 11.686 ( -0.000 1.763 1.763) 2.493 11.743 ( 0.000 -6.954 -6.954) 9.834 12.167 ( -0.000 0.862 0.862) 1.219 12.328 ( -0.000 8.820 8.820) 12.473 13.946 ( 0.000 -2.278 -2.278) 3.222 14.034 ( 0.000 -3.152 -3.152) 4.458 14.264 ( 0.000 -2.800 -2.800) 3.960 15.730 ( -0.000 15.233 15.233) 21.543 15.861 ( -0.000 15.792 15.792) 22.334 15.886 ( -0.000 15.048 15.048) 21.281 16.800 ( 0.000 -0.814 -0.814) 1.151 17.902 ( 0.000 -0.968 -0.968) 1.370 18.041 ( -0.000 1.365 1.365) 1.931 18.143 ( 0.000 -2.277 -2.277) 3.220 18.780 ( 0.000 -5.497 -5.497) 7.774 18.839 ( 0.000 -8.146 -8.146) 11.520 18.887 ( 0.000 -6.849 -6.849) 9.686 19.446 ( 0.000 -0.965 -0.965) 1.365 19.554 ( 0.000 -1.989 -1.989) 2.813 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -0.000 12.486 12.486) 17.657 2.763 ( -0.000 5.430 5.430) 7.679 3.283 ( -0.000 0.716 0.716) 1.012 4.471 ( 0.000 -8.360 -8.360) 11.823 4.480 ( -0.000 15.160 15.160) 21.440 4.866 ( -0.000 17.899 17.899) 25.312 4.894 ( -0.000 0.741 0.741) 1.048 5.790 ( -0.000 26.047 26.047) 36.837 5.870 ( 0.000 -0.941 -0.941) 1.331 6.576 ( -0.000 8.549 8.549) 12.090 7.103 ( 0.000 -17.428 -17.428) 24.648 7.213 ( -0.000 2.255 2.255) 3.189 7.646 ( 0.000 -10.943 -10.943) 15.475 8.220 ( -0.000 0.974 0.974) 1.377 8.470 ( 0.000 -9.637 -9.637) 13.629 8.703 ( 0.000 -3.082 -3.082) 4.359 9.087 ( 0.000 -0.362 -0.362) 0.511 9.141 ( 0.000 -0.234 -0.234) 0.331 10.488 ( -0.000 1.086 1.086) 1.535 10.581 ( 0.000 -3.549 -3.549) 5.019 11.118 ( -0.000 2.343 2.343) 3.313 11.332 ( 0.000 -7.080 -7.080) 10.012 11.346 ( 0.000 -4.953 -4.953) 7.004 11.560 ( 0.000 -6.441 -6.441) 9.109 11.888 ( -0.000 9.776 9.776) 13.825 12.185 ( -0.000 0.314 0.314) 0.444 12.657 ( -0.000 15.903 15.903) 22.491 13.912 ( 0.000 -0.319 -0.319) 0.451 13.928 ( 0.000 -5.546 -5.546) 7.843 14.132 ( 0.000 -6.396 -6.396) 9.046 16.124 ( -0.000 13.442 13.442) 19.010 16.243 ( -0.000 11.657 11.657) 16.485 16.258 ( -0.000 11.831 11.831) 16.731 16.773 ( 0.000 -1.458 -1.458) 2.062 17.874 ( 0.000 -0.648 -0.648) 0.916 18.001 ( 0.000 -3.110 -3.110) 4.399 18.157 ( -0.000 2.500 2.500) 3.536 18.603 ( 0.000 -8.915 -8.915) 12.607 18.647 ( 0.000 -4.311 -4.311) 6.097 18.706 ( 0.000 -6.071 -6.071) 8.586 19.428 ( 0.000 -0.376 -0.376) 0.532 19.492 ( 0.000 -2.260 -2.260) 3.195 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( -0.000 12.749 12.749) 18.029 2.555 ( 0.000 -12.921 -12.921) 18.272 3.652 ( -0.000 18.536 18.536) 26.214 4.131 ( 0.000 -15.867 -15.867) 22.439 4.735 ( -0.000 6.311 6.311) 8.926 4.864 ( 0.000 -3.111 -3.111) 4.400 5.410 ( -0.000 19.288 19.288) 27.277 5.796 ( 0.000 -7.454 -7.454) 10.541 6.381 ( -0.000 15.188 15.188) 21.479 6.666 ( 0.000 -9.126 -9.126) 12.906 6.856 ( -0.000 7.761 7.761) 10.975 7.112 ( 0.000 -9.005 -9.005) 12.735 7.560 ( -0.000 6.832 6.832) 9.662 7.925 ( 0.000 -16.749 -16.749) 23.687 8.488 ( -0.000 5.472 5.472) 7.738 8.618 ( 0.000 -3.753 -3.753) 5.308 9.090 ( -0.000 0.717 0.717) 1.014 9.120 ( 0.000 -1.184 -1.184) 1.674 10.489 ( 0.000 -0.161 -0.161) 0.227 10.507 ( 0.000 -1.717 -1.717) 2.428 11.151 ( -0.000 0.363 0.363) 0.513 11.190 ( 0.000 -3.201 -3.201) 4.527 11.298 ( -0.000 1.774 1.774) 2.508 11.401 ( 0.000 -5.140 -5.140) 7.269 12.093 ( -0.000 4.966 4.966) 7.023 12.174 ( 0.000 -1.368 -1.368) 1.935 13.162 ( -0.000 19.886 19.886) 28.123 13.654 ( 0.000 -15.059 -15.059) 21.296 13.927 ( -0.000 1.427 1.427) 2.018 13.990 ( 0.000 -3.457 -3.457) 4.889 16.425 ( -0.000 7.275 7.275) 10.289 16.460 ( -0.000 3.913 3.913) 5.534 16.511 ( -0.000 7.457 7.457) 10.546 16.692 ( 0.000 -4.990 -4.990) 7.057 17.885 ( -0.000 1.393 1.393) 1.970 17.931 ( 0.000 -1.916 -1.916) 2.710 18.240 ( -0.000 3.723 3.723) 5.265 18.381 ( 0.000 -6.943 -6.943) 9.818 18.558 ( 0.000 -1.734 -1.734) 2.453 18.577 ( 0.000 -3.085 -3.085) 4.363 19.425 ( -0.000 0.225 0.225) 0.318 19.444 ( 0.000 -1.203 -1.203) 1.701 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 8.068 8.068 28.912) 31.082 1.272 ( 9.759 9.759 36.219) 38.760 2.339 ( 30.738 30.738 47.744) 64.569 4.203 ( -3.587 -3.587 -12.913) 13.874 4.263 ( 2.338 2.338 2.407) 4.089 4.369 ( 2.144 2.144 11.335) 11.734 4.620 ( 9.482 9.482 -10.665) 17.133 5.031 ( -12.286 -12.286 14.420) 22.580 5.863 ( -8.342 -8.342 -1.379) 11.877 6.283 ( 15.664 15.664 2.620) 22.307 6.529 ( 6.556 6.556 17.945) 20.199 7.873 ( -2.458 -2.458 -3.817) 5.163 8.373 ( -7.626 -7.626 -13.732) 17.461 8.403 ( -7.032 -7.032 -11.171) 14.956 8.981 ( 0.053 0.053 -0.460) 0.466 8.989 ( -0.856 -0.856 -7.108) 7.210 9.042 ( -0.476 -0.476 -0.206) 0.704 9.065 ( 0.656 0.656 4.108) 4.211 9.845 ( 8.587 8.587 19.788) 23.218 10.832 ( -2.080 -2.080 0.166) 2.946 10.858 ( -1.316 -1.316 1.239) 2.236 11.668 ( -1.855 -1.855 -0.689) 2.712 11.836 ( -4.104 -4.104 -12.730) 13.991 11.905 ( -6.390 -6.390 -5.852) 10.766 11.964 ( -4.523 -4.523 -6.399) 9.047 12.108 ( 4.565 4.565 -2.653) 6.980 12.165 ( 0.295 0.295 2.676) 2.709 14.080 ( -3.481 -3.481 -4.849) 6.910 14.116 ( -4.370 -4.370 -2.306) 6.596 14.310 ( 4.017 4.017 -1.427) 5.858 15.165 ( 11.032 11.032 8.564) 17.798 15.338 ( 5.876 5.876 20.313) 21.947 15.391 ( 6.793 6.793 22.096) 24.094 16.825 ( -0.271 -0.271 -0.614) 0.724 17.869 ( 6.708 6.708 -10.014) 13.794 18.004 ( 0.176 0.176 5.637) 5.642 18.240 ( 2.875 2.875 -4.323) 5.935 18.987 ( -4.288 -4.288 -8.553) 10.484 19.040 ( -5.881 -5.881 -4.866) 9.636 19.136 ( 0.311 0.311 -5.205) 5.224 19.525 ( -4.027 -4.027 2.349) 6.160 19.544 ( -2.882 -2.882 1.464) 4.330 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 13.197 2.484 24.033) 27.530 1.968 ( -0.223 19.981 31.477) 37.284 3.340 ( 8.105 28.147 36.680) 46.940 3.818 ( 3.492 -8.386 -23.911) 25.578 4.387 ( -3.435 6.612 4.941) 8.941 4.608 ( 11.493 3.314 16.953) 20.748 4.819 ( 3.604 17.118 8.317) 19.370 5.062 ( -0.564 -11.019 15.360) 18.912 5.746 ( -21.163 -5.226 -1.983) 21.889 6.486 ( 21.766 7.396 5.103) 23.548 6.865 ( 0.965 13.636 9.365) 16.570 7.745 ( 0.584 -9.605 -7.501) 12.201 8.067 ( -9.100 -5.697 -15.696) 19.017 8.158 ( -4.212 -7.990 -5.445) 10.546 8.839 ( -0.698 -2.189 -10.216) 10.472 8.906 ( 2.842 -6.549 -4.293) 8.330 9.056 ( -3.108 2.532 -1.347) 4.229 9.124 ( -0.132 -0.650 4.208) 4.260 10.250 ( 3.196 8.191 18.760) 20.718 10.765 ( 0.648 -6.697 -0.195) 6.731 10.904 ( -6.169 3.407 3.068) 7.686 11.575 ( -0.264 -4.645 -9.349) 10.443 11.621 ( -2.303 -2.142 -10.919) 11.363 11.744 ( -0.240 -5.698 -0.919) 5.777 11.796 ( -5.340 -6.075 -6.850) 10.600 12.173 ( 2.493 1.447 3.307) 4.387 12.231 ( -0.305 4.317 5.631) 7.102 13.969 ( -1.947 -3.146 -3.801) 5.304 14.035 ( -5.175 -3.811 -2.064) 6.750 14.321 ( 5.093 1.410 -2.992) 6.073 15.511 ( 8.111 19.366 10.431) 23.444 15.726 ( 4.008 9.325 20.320) 22.714 15.798 ( 6.849 7.616 22.479) 24.702 16.811 ( 0.222 -0.326 -0.593) 0.712 17.827 ( 6.216 11.493 -14.499) 19.517 18.072 ( 0.471 -0.713 4.744) 4.820 18.205 ( 3.751 -1.343 -2.802) 4.870 18.812 ( -4.373 -4.290 -7.538) 9.714 18.875 ( -6.360 -7.740 -5.515) 11.435 19.030 ( 3.994 -3.611 -6.987) 8.821 19.465 ( -3.246 -6.098 1.368) 7.042 19.530 ( -7.214 -2.615 0.064) 7.674 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 11.803 3.989 18.634) 22.416 2.604 ( 1.127 15.849 23.363) 28.253 3.397 ( 5.922 -6.851 -17.091) 19.342 4.064 ( -15.026 17.393 22.630) 32.255 4.514 ( -5.123 -2.270 5.469) 7.830 4.888 ( 13.837 4.728 10.377) 17.930 4.948 ( 7.846 -4.011 7.573) 11.619 5.476 ( 5.487 24.363 25.267) 35.526 5.690 ( -23.584 -1.326 2.115) 23.716 6.651 ( 20.052 5.683 7.057) 22.004 7.103 ( -1.371 9.529 0.742) 9.656 7.374 ( 1.920 -18.249 -14.665) 23.490 7.769 ( -3.324 -6.004 -15.607) 17.049 8.139 ( -5.263 0.739 5.525) 7.666 8.652 ( 3.506 -6.303 -11.688) 13.734 8.723 ( -0.679 -5.525 -6.446) 8.517 9.060 ( -3.318 2.319 -2.813) 4.930 9.157 ( 0.078 -2.450 3.671) 4.414 10.479 ( -0.787 -0.374 7.246) 7.299 10.661 ( 0.677 -7.810 -0.025) 7.839 11.012 ( -7.907 4.426 2.940) 9.526 11.376 ( -4.011 -4.252 -8.595) 10.394 11.415 ( -2.462 -7.452 -8.403) 11.498 11.607 ( -5.662 -6.322 -6.822) 10.889 11.840 ( 9.523 8.180 8.478) 15.149 12.214 ( 2.728 -1.625 3.690) 4.868 12.463 ( -1.812 10.733 13.410) 17.272 13.901 ( -2.362 -0.723 -2.489) 3.507 13.946 ( -5.171 -4.647 -2.883) 7.526 14.247 ( 4.573 -3.657 -6.103) 8.458 15.932 ( 7.374 20.285 10.768) 24.121 16.107 ( 4.350 11.036 14.579) 18.795 16.179 ( 5.603 7.419 17.384) 19.714 16.807 ( 2.430 -0.389 0.700) 2.558 17.785 ( 3.951 12.396 -15.312) 20.093 18.093 ( -1.696 -2.043 -2.520) 3.660 18.145 ( 3.905 -2.979 2.548) 5.533 18.669 ( -5.094 -6.784 -4.191) 9.462 18.699 ( -2.779 -6.111 -4.873) 8.295 18.861 ( 5.694 -7.109 -6.289) 11.068 19.413 ( -4.929 -3.287 0.476) 5.944 19.476 ( -7.596 -3.545 -1.338) 8.488 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 10.310 7.283 14.723) 19.393 2.763 ( 7.485 -8.443 -8.608) 14.192 3.435 ( 1.407 14.349 16.796) 22.135 4.334 ( -3.185 -13.193 -5.994) 14.837 4.518 ( -17.625 2.616 15.971) 23.928 4.866 ( -5.402 -4.552 0.275) 7.069 5.266 ( 10.232 11.974 16.222) 22.610 5.705 ( -18.069 1.294 0.706) 18.129 6.167 ( 7.878 22.045 20.471) 31.098 6.808 ( 12.521 0.137 -0.524) 12.533 6.934 ( 7.453 -8.602 -6.726) 13.220 7.173 ( -1.238 0.132 -3.419) 3.639 7.555 ( 2.877 -0.290 -5.260) 6.003 8.135 ( -2.338 -12.407 -6.116) 14.029 8.431 ( 3.032 0.904 -3.395) 4.641 8.614 ( -3.469 -0.054 -6.074) 6.995 9.053 ( -3.934 2.463 -2.748) 5.393 9.159 ( 1.043 -3.993 3.335) 5.306 10.501 ( -1.879 -2.978 1.828) 3.967 10.568 ( 0.650 -7.056 1.766) 7.302 11.078 ( -6.275 3.690 -1.282) 7.391 11.227 ( -2.098 -4.910 -5.509) 7.671 11.265 ( -4.524 -1.425 -1.357) 4.933 11.440 ( -5.595 -6.068 -5.289) 9.803 12.070 ( 6.721 5.824 7.753) 11.799 12.229 ( 3.636 -2.812 2.762) 5.362 12.893 ( -1.567 17.331 20.598) 26.965 13.783 ( -5.303 -9.539 -8.422) 13.785 13.895 ( -1.975 1.257 0.062) 2.342 14.076 ( 2.873 -5.945 -7.179) 9.753 16.316 ( 7.360 15.258 8.092) 18.774 16.395 ( 4.971 9.576 6.237) 12.462 16.445 ( 4.265 7.414 7.561) 11.416 16.796 ( 6.777 -3.115 -0.519) 7.477 17.773 ( -0.091 11.920 -9.729) 15.386 17.979 ( -1.653 -3.782 -5.706) 7.042 18.191 ( 1.078 2.116 3.593) 4.307 18.492 ( -2.353 -11.201 -2.739) 11.769 18.591 ( -0.277 -2.542 -3.244) 4.130 18.704 ( 4.607 -8.530 -0.259) 9.699 19.387 ( -5.925 -1.063 -0.034) 6.020 19.415 ( -7.324 -2.280 -1.204) 7.765 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( 6.401 1.770 -1.770) 6.873 2.500 ( 12.533 -3.941 3.941) 13.716 3.880 ( -3.290 -1.170 1.170) 3.683 3.965 ( 2.393 -6.023 6.023) 8.848 4.716 ( -13.444 -2.156 2.156) 13.785 4.786 ( -10.664 -7.140 7.140) 14.686 5.592 ( -8.405 1.192 -1.192) 8.572 5.628 ( -4.209 -1.198 1.198) 4.537 6.543 ( 2.954 1.980 -1.980) 4.070 6.577 ( 7.236 -0.719 0.719) 7.307 6.996 ( 7.202 5.593 -5.593) 10.697 7.104 ( 12.889 -1.655 1.655) 13.100 7.696 ( -0.901 0.593 -0.593) 1.231 7.777 ( 4.821 -4.875 4.875) 8.413 8.509 ( -3.133 3.353 -3.353) 5.683 8.527 ( -2.137 2.547 -2.547) 4.188 9.053 ( -4.889 2.664 -2.664) 6.172 9.151 ( 2.058 -4.132 4.132) 6.196 10.489 ( -2.201 -1.890 1.890) 3.463 10.530 ( 0.838 -4.663 4.663) 6.648 11.091 ( -5.526 3.462 -3.462) 7.383 11.149 ( -1.626 0.036 -0.036) 1.627 11.301 ( -5.339 0.173 -0.173) 5.345 11.314 ( -5.050 -1.645 1.645) 5.560 12.177 ( 3.643 -0.913 0.913) 3.865 12.213 ( 5.453 -3.321 3.321) 7.197 13.411 ( -2.639 -1.207 1.207) 3.143 13.412 ( -2.747 -1.346 1.346) 3.342 13.944 ( -0.559 0.796 -0.796) 1.257 13.947 ( -0.690 0.573 -0.573) 1.064 16.477 ( 4.491 4.158 -4.158) 7.399 16.498 ( 4.228 2.352 -2.352) 5.379 16.640 ( 7.530 2.521 -2.521) 8.332 16.690 ( 9.136 -1.571 1.571) 9.402 17.840 ( -3.026 6.471 -6.471) 9.638 17.866 ( -1.516 4.774 -4.774) 6.920 18.282 ( -0.753 -0.923 0.923) 1.507 18.337 ( 1.340 -3.758 3.758) 5.481 18.552 ( -0.645 -0.773 0.773) 1.269 18.639 ( 4.252 -6.268 6.268) 9.831 19.381 ( -6.965 0.144 -0.144) 6.968 19.390 ( -6.370 -0.436 0.436) 6.400 ======================= Grid point 25 (12/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 7.606 7.606 17.443) 20.493 2.470 ( 8.858 8.858 32.533) 34.861 3.509 ( 2.095 2.095 -24.924) 25.099 3.812 ( 2.278 2.278 24.303) 24.516 4.475 ( -3.559 -3.559 14.142) 15.011 4.959 ( 5.940 5.940 3.338) 9.039 5.110 ( 6.321 6.321 16.556) 18.815 5.344 ( 11.590 11.590 26.155) 30.867 5.452 ( -14.400 -14.400 -0.497) 20.370 6.809 ( 11.840 11.840 6.987) 18.143 6.977 ( 6.309 6.309 1.117) 8.991 7.596 ( -4.978 -4.978 -12.925) 14.718 7.694 ( -6.860 -6.860 -18.815) 21.169 8.114 ( -3.755 -3.755 6.993) 8.781 8.669 ( -1.077 -1.077 -11.970) 12.067 8.849 ( -1.330 -1.330 -8.505) 8.710 8.975 ( -2.238 -2.238 -3.257) 4.542 9.180 ( -1.107 -1.107 4.877) 5.122 10.476 ( -1.087 -1.087 10.121) 10.237 10.783 ( -4.777 -4.777 3.667) 7.686 10.857 ( -2.412 -2.412 2.340) 4.137 11.375 ( -4.432 -4.432 -10.197) 11.970 11.454 ( -4.702 -4.702 -8.871) 11.087 11.604 ( -7.338 -7.338 -6.884) 12.453 11.859 ( 9.704 9.704 5.750) 14.880 12.279 ( 0.755 0.755 4.367) 4.496 12.342 ( 2.856 2.856 13.672) 14.256 13.886 ( -2.297 -2.297 -3.501) 4.776 13.941 ( -4.857 -4.857 -2.013) 7.158 14.309 ( 1.182 1.182 -6.061) 6.287 15.836 ( 16.582 16.582 11.546) 26.139 16.062 ( 7.482 7.482 16.633) 19.713 16.172 ( 6.980 6.980 17.031) 19.685 16.830 ( 1.546 1.546 2.653) 3.438 17.719 ( 10.886 10.886 -18.691) 24.215 18.078 ( -1.362 -1.362 -2.866) 3.454 18.217 ( 1.235 1.235 -1.221) 2.131 18.677 ( -4.108 -4.108 -2.849) 6.470 18.723 ( -5.985 -5.985 -4.235) 9.465 18.965 ( 0.160 0.160 -6.788) 6.792 19.409 ( -7.969 -7.969 1.031) 11.317 19.423 ( -6.801 -6.801 -0.170) 9.619 ======================= Grid point 26 (13/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 11.555 5.465 12.711) 18.026 2.926 ( 8.193 2.101 8.851) 12.242 3.325 ( 5.293 8.135 1.273) 9.789 4.139 ( -13.499 2.751 19.691) 24.032 4.584 ( -3.403 -14.241 12.611) 19.325 4.863 ( -9.285 -9.788 -5.220) 14.466 5.259 ( -1.164 2.025 8.292) 8.615 5.445 ( -11.852 -0.581 7.590) 14.086 6.023 ( 18.917 25.101 24.071) 39.589 6.961 ( 10.918 1.100 0.882) 11.008 7.077 ( 0.173 5.548 -0.004) 5.551 7.250 ( 9.750 -11.516 -10.235) 18.233 7.509 ( -5.089 7.401 -12.014) 15.001 8.185 ( -3.174 -4.825 9.004) 10.697 8.509 ( -0.468 0.568 -11.198) 11.222 8.629 ( 3.395 -7.782 -11.526) 14.316 8.925 ( -7.819 2.827 -5.459) 9.946 9.221 ( -0.137 -3.011 5.181) 5.994 10.514 ( -3.925 -4.508 3.337) 6.846 10.706 ( 1.017 -10.603 3.830) 11.319 10.914 ( -9.382 3.384 1.200) 10.046 11.219 ( -4.589 -2.504 -5.095) 7.300 11.270 ( -3.709 -5.947 -6.458) 9.531 11.425 ( -8.807 -7.214 -4.574) 12.269 12.090 ( 9.788 8.523 7.035) 14.763 12.326 ( 3.798 -2.281 4.624) 6.404 12.683 ( 1.037 11.346 21.434) 24.273 13.812 ( -3.344 -4.606 -3.783) 6.835 13.850 ( -4.751 -1.943 -1.830) 5.449 14.178 ( -0.259 -4.817 -9.236) 10.420 16.233 ( 15.091 18.649 9.598) 25.839 16.352 ( 8.060 9.605 8.694) 15.258 16.416 ( 6.377 7.604 4.456) 10.879 16.928 ( 7.399 0.169 7.858) 10.794 17.621 ( 4.341 12.249 -17.736) 21.987 17.967 ( -3.568 -1.703 -9.665) 10.443 18.223 ( 2.437 -0.569 2.819) 3.770 18.593 ( -2.621 -7.362 0.016) 7.815 18.613 ( -1.537 -2.434 -3.570) 4.585 18.867 ( 2.803 -5.652 -1.085) 6.401 19.317 ( -10.006 -5.629 -0.038) 11.480 19.336 ( -10.058 -5.476 -0.334) 11.457 ======================= Grid point 27 (14/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( 11.875 6.810 6.980) 15.366 2.798 ( 13.361 -5.895 -8.211) 16.754 3.725 ( 1.482 11.027 23.531) 26.029 4.220 ( -2.869 -18.665 -5.615) 19.701 4.519 ( -14.097 -3.088 15.999) 21.546 4.758 ( -15.215 -12.900 5.498) 20.691 5.373 ( -14.705 2.707 2.459) 15.152 5.534 ( -11.296 -1.381 5.887) 12.812 6.512 ( 13.696 14.373 6.170) 20.790 6.827 ( 12.659 -7.847 -7.668) 16.752 7.012 ( 7.472 6.046 -7.152) 11.981 7.268 ( 10.266 3.444 0.390) 10.835 7.594 ( 2.531 9.549 10.256) 14.240 8.071 ( 4.105 -19.146 -4.652) 20.126 8.402 ( -0.106 4.464 -3.777) 5.849 8.469 ( -3.342 1.791 -7.593) 8.487 8.899 ( -9.728 4.801 -5.850) 12.325 9.240 ( 0.978 -4.619 5.261) 7.069 10.489 ( -4.173 -4.555 3.179) 6.947 10.637 ( 1.079 -8.473 5.593) 10.209 10.951 ( -7.419 3.378 -2.340) 8.481 11.137 ( -2.205 -1.888 -3.371) 4.448 11.190 ( -6.851 0.488 1.176) 6.968 11.290 ( -9.094 -7.033 -0.659) 11.515 12.241 ( 6.332 1.677 4.487) 7.940 12.342 ( 4.869 -3.525 3.594) 7.004 13.172 ( -0.140 14.532 21.996) 26.364 13.598 ( -2.912 -14.319 -9.646) 17.509 13.861 ( -4.256 3.505 0.914) 5.589 13.977 ( -2.350 -4.847 -7.906) 9.567 16.473 ( 10.462 10.740 -3.944) 15.503 16.505 ( 7.179 7.433 -3.832) 11.022 16.652 ( 13.301 13.753 8.650) 20.997 16.936 ( 13.916 -7.308 -1.522) 15.791 17.624 ( -4.620 14.407 -7.999) 17.114 17.801 ( -4.438 0.123 -11.879) 12.681 18.292 ( 2.928 0.661 6.573) 7.226 18.465 ( 1.194 -9.184 -0.968) 9.312 18.560 ( -0.942 -1.771 0.040) 2.006 18.801 ( 3.353 -8.540 5.792) 10.850 19.260 ( -11.701 -2.082 -0.226) 11.887 19.284 ( -11.062 -2.229 0.456) 11.293 ======================= Grid point 37 (15/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( 9.424 9.424 7.535) 15.310 2.934 ( 4.360 4.360 -13.540) 14.878 3.667 ( 8.068 8.068 26.944) 29.260 4.262 ( -7.883 -7.883 19.590) 22.540 4.539 ( -14.524 -14.524 -9.306) 22.550 4.719 ( -12.613 -12.613 12.820) 21.967 5.216 ( -8.225 -8.225 5.457) 12.848 5.461 ( -7.903 -7.903 6.033) 12.700 6.512 ( 18.546 18.546 6.360) 26.988 6.970 ( 3.938 3.938 -5.377) 7.741 7.061 ( 4.388 4.388 -9.050) 10.973 7.293 ( 3.319 3.319 -6.448) 7.975 7.536 ( 9.909 9.909 16.068) 21.321 8.251 ( -6.782 -6.782 7.635) 12.259 8.380 ( 1.171 1.171 -7.363) 7.547 8.461 ( 0.707 0.707 -17.179) 17.208 8.742 ( -4.020 -4.020 -7.266) 9.226 9.280 ( -2.020 -2.020 5.379) 6.090 10.494 ( -5.519 -5.519 3.919) 8.733 10.747 ( -4.345 -4.345 4.002) 7.333 10.834 ( -2.580 -2.580 0.686) 3.712 11.126 ( -2.557 -2.557 -1.474) 3.905 11.146 ( -3.095 -3.095 -4.457) 6.247 11.272 ( -9.686 -9.686 1.140) 13.746 12.278 ( 5.018 5.018 5.720) 9.114 12.405 ( 0.229 0.229 2.774) 2.793 13.062 ( 7.589 7.589 23.735) 26.049 13.715 ( -5.999 -5.999 -3.799) 9.296 13.764 ( -2.180 -2.180 -2.126) 3.744 13.997 ( -5.107 -5.107 -10.197) 12.496 16.472 ( 12.439 12.439 -3.955) 18.030 16.502 ( 9.183 9.183 -5.414) 14.070 16.646 ( 15.618 15.618 11.286) 24.803 17.158 ( 4.690 4.690 9.147) 11.298 17.420 ( 4.788 4.788 -18.931) 20.106 17.765 ( -3.040 -3.040 -12.362) 13.088 18.314 ( 1.915 1.915 6.551) 7.089 18.547 ( -1.850 -1.850 -2.948) 3.942 18.571 ( -2.585 -2.585 0.993) 3.788 18.905 ( -2.161 -2.161 5.456) 6.254 19.175 ( -9.432 -9.432 0.526) 13.349 19.205 ( -8.573 -8.573 -0.048) 12.124 ======================= Grid point 38 (16/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.656 ( 13.198 1.513 -1.513) 13.371 2.822 ( 4.736 7.550 -7.550) 11.680 4.117 ( -2.271 -5.080 5.080) 7.535 4.120 ( 8.678 -15.002 15.002) 22.922 4.489 ( -16.385 -2.675 2.675) 16.816 4.616 ( -22.125 -14.437 14.437) 30.106 5.245 ( -9.416 -9.148 9.148) 16.001 5.407 ( -17.261 -5.491 5.491) 18.927 6.676 ( 14.843 9.314 -9.314) 19.844 6.967 ( 13.180 2.587 -2.587) 13.679 7.011 ( 7.761 8.009 -8.009) 13.730 7.277 ( 0.442 4.976 -4.976) 7.051 7.868 ( 12.023 -5.703 5.703) 14.477 8.110 ( -0.091 -4.572 4.572) 6.467 8.348 ( 0.999 5.546 -5.546) 7.907 8.351 ( -0.443 2.344 -2.344) 3.344 8.662 ( -10.283 5.687 -5.687) 13.055 9.304 ( -1.442 -4.146 4.146) 6.039 10.482 ( -5.654 -5.454 5.454) 9.563 10.731 ( 0.846 -5.859 5.859) 8.329 10.835 ( -6.332 0.841 -0.841) 6.443 11.085 ( -1.235 0.395 -0.395) 1.356 11.107 ( -4.136 0.863 -0.863) 4.312 11.209 ( -10.780 -8.346 8.346) 15.985 12.363 ( 4.527 -1.934 1.934) 5.289 12.416 ( 0.623 -1.145 1.145) 1.735 13.454 ( 0.852 -5.294 5.294) 7.535 13.484 ( 4.287 -5.185 5.185) 8.494 13.746 ( -12.019 3.665 -3.665) 13.088 13.869 ( -2.027 0.743 -0.743) 2.284 16.524 ( 11.815 10.186 -10.186) 18.631 16.529 ( 10.227 9.478 -9.478) 16.860 16.933 ( 18.596 5.110 -5.110) 19.951 17.119 ( 14.775 -2.552 2.552) 15.209 17.405 ( -9.344 11.087 -11.087) 18.252 17.615 ( -3.440 4.673 -4.673) 7.451 18.414 ( 3.717 -2.432 2.432) 5.064 18.480 ( -0.272 -1.600 1.600) 2.278 18.560 ( -1.875 -2.421 2.421) 3.903 18.932 ( 1.554 -7.660 7.660) 10.944 19.112 ( -11.304 -3.592 3.592) 12.393 19.135 ( -12.684 -2.611 2.611) 13.211 ======================= Grid point 146 (17/56) ======================= q-point: ( 0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 18.181 18.181 18.181) 31.490 1.585 ( 18.181 18.181 18.181) 31.490 3.134 ( 25.087 25.087 25.087) 43.453 4.176 ( -5.064 -5.064 -5.064) 8.771 4.176 ( -5.064 -5.064 -5.064) 8.771 4.563 ( 15.641 15.641 15.641) 27.091 4.874 ( 5.475 5.475 5.475) 9.483 4.874 ( 5.475 5.475 5.475) 9.483 5.603 ( -10.333 -10.333 -10.333) 17.897 6.704 ( 10.079 10.079 10.079) 17.457 6.704 ( 10.079 10.079 10.079) 17.457 7.811 ( -1.929 -1.929 -1.929) 3.341 8.134 ( -10.688 -10.688 -10.688) 18.512 8.134 ( -10.688 -10.688 -10.688) 18.512 8.906 ( -5.142 -5.142 -5.142) 8.907 9.001 ( -0.080 -0.080 -0.080) 0.139 9.048 ( -0.121 -0.121 -0.121) 0.210 9.048 ( -0.121 -0.121 -0.121) 0.210 10.136 ( 11.656 11.656 11.656) 20.188 10.801 ( -1.477 -1.477 -1.477) 2.557 10.801 ( -1.477 -1.477 -1.477) 2.557 11.678 ( -8.135 -8.135 -8.135) 14.090 11.678 ( -8.135 -8.135 -8.135) 14.090 11.716 ( 4.426 4.426 4.426) 7.667 11.802 ( -7.084 -7.084 -7.084) 12.271 12.182 ( 1.581 1.581 1.581) 2.739 12.182 ( 1.581 1.581 1.581) 2.739 13.996 ( -3.522 -3.522 -3.522) 6.099 13.996 ( -3.522 -3.522 -3.522) 6.099 14.386 ( 1.248 1.248 1.248) 2.162 15.478 ( 12.999 12.999 12.999) 22.514 15.655 ( 13.657 13.657 13.657) 23.654 15.655 ( 13.657 13.657 13.657) 23.654 16.816 ( -0.252 -0.252 -0.252) 0.437 18.003 ( 1.473 1.473 1.473) 2.551 18.003 ( 1.473 1.473 1.473) 2.551 18.302 ( 0.850 0.850 0.850) 1.472 18.842 ( -6.794 -6.794 -6.794) 11.767 18.842 ( -6.794 -6.794 -6.794) 11.767 19.119 ( -1.803 -1.803 -1.803) 3.124 19.440 ( -3.506 -3.506 -3.506) 6.072 19.440 ( -3.506 -3.506 -3.506) 6.072 ======================= Grid point 147 (18/56) ======================= q-point: ( 0.18 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 25.583 11.179 11.179) 30.074 2.268 ( 0.278 24.689 24.689) 34.916 3.647 ( -0.349 12.196 12.196) 17.251 3.791 ( 10.888 -12.576 -12.576) 20.854 4.271 ( -17.841 4.560 4.560) 18.971 4.993 ( 18.315 9.318 9.318) 22.563 5.017 ( 7.232 -0.860 -0.860) 7.333 5.246 ( 15.387 27.875 27.875) 42.318 5.364 ( -23.144 -4.501 -4.501) 24.004 6.837 ( 16.755 4.191 4.191) 17.772 7.014 ( -1.338 7.858 7.858) 11.194 7.637 ( 6.732 -13.516 -13.516) 20.265 7.881 ( -7.828 -8.480 -8.480) 14.321 7.946 ( -12.468 1.057 1.057) 12.557 8.747 ( -4.368 -5.932 -5.932) 9.458 8.886 ( 7.252 -7.329 -7.329) 12.650 9.065 ( -2.811 0.255 0.255) 2.834 9.069 ( -4.484 1.192 1.192) 4.790 10.396 ( 2.674 6.240 6.240) 9.220 10.702 ( 1.322 -4.219 -4.219) 6.112 10.838 ( -9.282 2.798 2.798) 10.090 11.434 ( -5.018 -8.283 -8.283) 12.744 11.465 ( -6.523 -8.185 -8.185) 13.287 11.601 ( -8.800 -7.390 -7.390) 13.662 11.905 ( 14.107 8.808 8.808) 18.819 12.219 ( 3.329 1.532 1.532) 3.972 12.290 ( -2.585 6.945 6.945) 10.156 13.899 ( -2.876 -2.759 -2.759) 4.847 13.915 ( -4.886 -3.326 -3.326) 6.782 14.361 ( 1.660 -3.261 -3.261) 4.901 15.873 ( 11.346 15.588 15.588) 24.793 16.024 ( 12.372 14.216 14.216) 23.606 16.069 ( 10.732 14.824 14.824) 23.552 16.821 ( 1.333 0.834 0.834) 1.780 17.967 ( 3.780 -2.390 -2.390) 5.070 18.063 ( -2.481 0.793 0.793) 2.722 18.263 ( 8.901 -3.222 -3.222) 10.000 18.665 ( -6.329 -6.605 -6.605) 11.283 18.691 ( -6.602 -3.470 -3.470) 8.226 19.021 ( 3.505 -5.607 -5.607) 8.669 19.334 ( -7.333 -2.963 -2.963) 8.446 19.366 ( -10.661 -2.958 -2.958) 11.453 ======================= Grid point 148 (19/56) ======================= q-point: ( 0.27 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 22.292 10.624 10.624) 26.883 2.827 ( 3.776 12.796 12.796) 18.486 3.449 ( 12.421 -5.104 -5.104) 14.366 4.027 ( -16.827 12.910 12.910) 24.829 4.336 ( -9.808 -2.150 -2.150) 10.269 4.829 ( -7.549 -8.690 -8.690) 14.423 5.228 ( 6.543 8.191 8.191) 13.303 5.387 ( -19.745 3.149 3.149) 20.241 6.037 ( 21.172 27.177 27.177) 43.880 6.947 ( 10.806 3.380 3.380) 11.816 7.126 ( -4.183 1.703 1.703) 4.826 7.236 ( 13.498 -13.395 -13.395) 23.261 7.697 ( 1.717 -5.062 -5.062) 7.361 8.035 ( -10.205 2.859 2.859) 10.977 8.610 ( -5.737 -3.946 -3.946) 8.004 8.635 ( 8.872 -10.262 -10.262) 17.010 9.064 ( -2.457 -0.163 -0.163) 2.468 9.088 ( -4.192 0.152 0.152) 4.197 10.473 ( -0.612 0.475 0.475) 0.908 10.586 ( 0.692 -3.992 -3.992) 5.688 10.932 ( -11.348 3.568 3.568) 12.419 11.250 ( -4.958 -4.916 -4.916) 8.539 11.255 ( -4.726 -6.914 -6.914) 10.860 11.413 ( -9.637 -6.340 -6.340) 13.163 12.124 ( 13.750 6.243 6.243) 16.340 12.258 ( 4.608 1.235 1.235) 4.928 12.613 ( -1.857 16.767 16.767) 23.785 13.800 ( -5.031 -5.612 -5.612) 9.397 13.854 ( -3.959 -0.480 -0.480) 4.017 14.208 ( 0.203 -7.685 -7.685) 10.870 16.289 ( 11.196 14.434 14.434) 23.282 16.379 ( 10.890 11.015 11.015) 19.007 16.430 ( 11.434 11.308 11.308) 19.659 16.865 ( 5.349 2.065 2.065) 6.094 17.877 ( -0.499 -3.709 -3.709) 5.269 18.009 ( -4.024 -4.532 -4.532) 7.568 18.214 ( 7.618 0.401 0.401) 7.639 18.499 ( -2.795 -5.557 -5.557) 8.341 18.628 ( -1.952 -1.770 -1.770) 3.174 18.832 ( 4.966 -7.575 -7.575) 11.808 19.281 ( -10.321 -1.206 -1.206) 10.461 19.291 ( -13.251 -2.254 -2.254) 13.629 ======================= Grid point 149 (20/56) ======================= q-point: ( 0.36 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( 19.608 11.115 11.115) 25.132 2.788 ( 15.886 -10.038 -10.038) 21.304 3.669 ( 1.602 15.831 15.831) 22.445 4.094 ( -2.720 -14.072 -14.072) 20.086 4.370 ( -18.465 11.796 11.796) 24.884 4.632 ( -14.461 -7.375 -7.375) 17.830 5.411 ( -8.785 4.625 4.625) 10.952 5.455 ( -20.440 1.130 1.130) 20.502 6.571 ( 16.528 11.356 11.356) 23.046 6.819 ( 11.824 -9.636 -9.636) 18.043 7.165 ( 15.044 4.932 4.932) 16.583 7.217 ( 6.007 3.700 3.700) 7.967 7.637 ( 4.538 3.732 3.732) 6.960 7.933 ( -0.805 -11.808 -11.808) 16.718 8.468 ( 0.388 -0.174 -0.174) 0.460 8.524 ( -5.703 -2.788 -2.788) 6.933 9.065 ( -2.506 0.336 0.336) 2.551 9.080 ( -3.325 -0.603 -0.603) 3.433 10.472 ( -0.766 0.107 0.107) 0.781 10.501 ( -0.118 -2.140 -2.140) 3.029 11.018 ( -9.008 2.793 2.793) 9.836 11.104 ( -5.467 -4.120 -4.120) 7.989 11.187 ( -6.249 0.480 0.480) 6.286 11.263 ( -8.864 -4.565 -4.565) 10.966 12.241 ( 8.729 2.627 2.627) 9.487 12.276 ( 6.283 -0.138 -0.138) 6.286 13.120 ( -1.326 18.940 18.940) 26.818 13.564 ( -3.705 -12.718 -12.718) 18.363 13.879 ( -4.159 2.452 2.452) 5.415 13.998 ( -2.299 -6.534 -6.534) 9.523 16.586 ( 11.633 5.276 5.276) 13.820 16.588 ( 10.753 4.195 4.195) 12.281 16.692 ( 11.805 9.217 9.217) 17.586 16.874 ( 10.925 -2.871 -2.871) 11.655 17.818 ( -5.547 0.203 0.203) 5.554 17.884 ( -5.337 -4.004 -4.004) 7.781 18.260 ( 3.926 2.786 2.786) 5.562 18.362 ( 1.213 -4.558 -4.558) 6.559 18.595 ( 1.425 -0.096 -0.096) 1.432 18.655 ( 3.433 -4.746 -4.746) 7.539 19.254 ( -13.105 -0.455 -0.455) 13.121 19.258 ( -11.716 -0.551 -0.551) 11.742 ======================= Grid point 155 (21/56) ======================= q-point: (-0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 40.257 -0.000 -0.000) 40.257 1.126 ( 40.257 -0.000 -0.000) 40.257 1.767 ( 61.857 -0.000 -0.000) 61.857 4.240 ( 4.496 -0.000 -0.000) 4.496 4.323 ( 8.746 -0.000 -0.000) 8.746 4.323 ( 8.746 -0.000 -0.000) 8.746 4.420 ( -33.442 0.000 0.000) 33.442 5.282 ( 15.383 -0.000 -0.000) 15.383 6.000 ( 1.489 -0.000 -0.000) 1.489 6.000 ( 1.489 -0.000 -0.000) 1.489 6.414 ( 17.738 -0.000 -0.000) 17.738 7.912 ( -3.882 0.000 0.000) 3.882 8.497 ( -14.234 0.000 0.000) 14.234 8.497 ( -14.234 0.000 0.000) 14.234 9.007 ( 3.120 -0.000 -0.000) 3.120 9.011 ( -9.607 0.000 0.000) 9.607 9.029 ( 2.838 -0.000 -0.000) 2.838 9.029 ( 2.838 -0.000 -0.000) 2.838 9.720 ( 22.516 -0.000 -0.000) 22.516 10.876 ( 1.105 -0.000 -0.000) 1.105 10.876 ( 1.105 -0.000 -0.000) 1.105 11.810 ( 8.716 -0.000 -0.000) 8.716 11.892 ( -13.509 0.000 0.000) 13.509 11.892 ( -13.509 0.000 0.000) 13.509 12.030 ( -6.668 0.000 0.000) 6.668 12.030 ( -6.668 0.000 0.000) 6.668 12.161 ( 2.866 -0.000 -0.000) 2.866 14.183 ( -5.403 0.000 0.000) 5.403 14.194 ( -2.472 0.000 0.000) 2.472 14.194 ( -2.472 0.000 0.000) 2.472 14.971 ( 6.646 -0.000 -0.000) 6.646 15.298 ( 24.874 -0.000 -0.000) 24.874 15.298 ( 24.874 -0.000 -0.000) 24.874 16.829 ( -0.620 0.000 0.000) 0.620 17.727 ( -14.578 0.000 0.000) 14.578 18.001 ( 5.686 -0.000 -0.000) 5.686 18.194 ( -2.368 0.000 0.000) 2.368 19.057 ( -8.780 0.000 0.000) 8.780 19.120 ( -6.036 0.000 0.000) 6.036 19.120 ( -6.036 0.000 0.000) 6.036 19.585 ( 2.240 -0.000 -0.000) 2.240 19.609 ( 4.033 -0.000 -0.000) 4.033 ======================= Grid point 158 (22/56) ======================= q-point: ( 0.18 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( 19.718 19.718 4.499) 28.247 2.700 ( 7.993 7.993 29.968) 32.028 3.657 ( 8.599 8.599 -23.769) 26.700 3.790 ( -1.865 -1.865 12.308) 12.588 4.237 ( -11.736 -11.736 19.431) 25.555 4.859 ( -13.845 -13.845 -14.368) 24.286 5.174 ( 0.935 0.935 1.643) 2.109 5.244 ( -1.165 -1.165 8.846) 8.999 5.998 ( 29.081 29.081 29.111) 50.387 7.023 ( 3.717 3.717 3.475) 6.301 7.054 ( 0.123 0.123 0.617) 0.641 7.576 ( 3.286 3.286 -13.392) 14.175 7.597 ( 0.342 0.342 -11.967) 11.977 7.945 ( -7.886 -7.886 13.597) 17.585 8.591 ( -4.418 -4.418 -7.043) 9.415 8.852 ( 1.053 1.053 -11.014) 11.114 8.932 ( -0.835 -0.835 -6.549) 6.654 9.099 ( -4.952 -4.952 7.354) 10.155 10.465 ( 0.276 0.276 0.864) 0.948 10.674 ( -2.926 -2.926 -0.876) 4.229 10.766 ( -4.196 -4.196 3.309) 6.794 11.246 ( -4.759 -4.759 -7.940) 10.409 11.285 ( -6.580 -6.580 -5.555) 10.838 11.377 ( -9.097 -9.097 -6.780) 14.543 12.194 ( 12.122 12.122 0.976) 17.170 12.318 ( 2.057 2.057 3.616) 4.641 12.436 ( 5.912 5.912 20.352) 22.002 13.813 ( -4.396 -4.396 -3.396) 7.084 13.817 ( -2.946 -2.946 -2.462) 4.839 14.265 ( -4.605 -4.605 -7.988) 10.306 16.262 ( 14.602 14.602 15.129) 25.599 16.379 ( 14.888 14.888 10.367) 23.468 16.433 ( 11.940 11.940 12.714) 21.138 16.889 ( 2.924 2.924 5.632) 6.987 17.892 ( 1.069 1.069 -12.096) 12.190 17.997 ( -4.938 -4.938 -3.606) 7.860 18.298 ( 4.970 4.970 -5.795) 9.110 18.570 ( -4.584 -4.584 0.002) 6.483 18.579 ( -2.961 -2.961 0.242) 4.195 18.955 ( -0.853 -0.853 -7.772) 7.865 19.178 ( -8.876 -8.876 -2.038) 12.716 19.204 ( -9.180 -9.180 -0.499) 12.992 ======================= Grid point 159 (23/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.615 ( 22.363 15.224 3.533) 27.283 3.074 ( 12.312 0.352 4.642) 13.162 3.562 ( 9.420 9.914 2.434) 13.891 3.990 ( -14.090 5.300 13.067) 19.934 4.282 ( -5.079 -18.880 8.131) 21.174 4.527 ( -18.629 -8.680 -5.160) 21.190 5.159 ( -13.940 0.134 -3.186) 14.300 5.292 ( -10.903 -5.539 4.573) 13.056 6.655 ( 24.687 19.660 12.651) 34.000 7.035 ( 6.341 -0.698 -1.727) 6.609 7.148 ( 3.074 6.921 4.755) 8.942 7.377 ( 15.451 -2.530 -1.380) 15.717 7.609 ( -0.408 9.537 -7.063) 11.875 8.004 ( -7.359 -9.324 8.975) 14.887 8.468 ( -4.444 -1.176 -4.877) 6.702 8.611 ( 8.735 -8.150 -11.681) 16.708 8.894 ( -7.718 8.037 -9.445) 14.608 9.126 ( -4.308 -6.852 8.193) 11.517 10.451 ( -0.807 0.225 -2.146) 2.304 10.594 ( 1.477 -8.230 2.683) 8.781 10.821 ( -10.798 3.352 3.162) 11.740 11.106 ( -5.618 -5.244 -3.936) 8.635 11.138 ( -3.912 -4.592 -3.066) 6.767 11.198 ( -10.162 -5.512 -4.373) 12.360 12.308 ( 7.896 5.030 0.766) 9.393 12.369 ( 5.124 -0.493 2.946) 5.931 12.899 ( 4.651 14.991 21.786) 26.851 13.667 ( -2.311 -8.687 -6.235) 10.940 13.782 ( -6.037 0.733 -0.267) 6.087 14.044 ( -6.018 -8.060 -9.811) 14.051 16.630 ( 13.146 12.163 7.954) 19.596 16.668 ( 15.280 10.449 3.740) 18.885 16.712 ( 14.119 14.804 6.417) 21.441 17.036 ( 8.391 0.066 9.355) 12.567 17.720 ( -3.984 1.860 -12.943) 13.670 17.848 ( -7.402 -4.731 -7.305) 11.425 18.303 ( 6.323 3.441 -0.604) 7.224 18.483 ( 2.623 -7.862 1.030) 8.352 18.584 ( -1.850 1.041 -1.630) 2.676 18.804 ( 1.963 -8.361 -2.755) 9.020 19.074 ( -15.143 -3.926 -0.335) 15.648 19.110 ( -13.225 -4.485 0.140) 13.966 ======================= Grid point 160 (24/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.807 ( 21.251 8.629 -8.629) 24.506 2.982 ( 20.313 -0.145 0.145) 20.314 3.830 ( 0.555 -1.814 1.814) 2.625 3.980 ( -1.652 -6.866 6.866) 9.849 4.324 ( -12.989 -5.354 5.354) 15.035 4.345 ( -17.914 -5.906 5.906) 19.765 5.153 ( -19.896 1.660 -1.660) 20.034 5.258 ( -20.382 -5.203 5.203) 21.669 6.868 ( 18.065 5.008 -5.008) 19.404 6.963 ( 17.632 -2.121 2.121) 17.885 7.253 ( 8.379 9.245 -9.245) 15.529 7.415 ( 6.665 0.784 -0.784) 6.757 7.731 ( 2.606 -0.496 0.496) 2.699 7.893 ( 0.757 -8.962 8.962) 12.697 8.429 ( -0.203 2.460 -2.460) 3.484 8.455 ( -0.033 1.015 -1.015) 1.436 8.883 ( -7.906 9.796 -9.796) 15.951 9.135 ( -3.855 -8.135 8.135) 12.133 10.436 ( -0.880 1.788 -1.788) 2.677 10.554 ( 1.591 -6.291 6.291) 9.039 10.891 ( -8.885 3.308 -3.308) 10.041 11.011 ( -9.577 -5.437 5.437) 12.281 11.107 ( -6.101 0.280 -0.280) 6.113 11.116 ( -6.181 -0.144 0.144) 6.185 12.351 ( 7.100 0.776 -0.776) 7.184 12.384 ( 5.689 -1.296 1.296) 5.977 13.356 ( 0.381 -1.584 1.584) 2.272 13.373 ( 1.573 -2.657 2.657) 4.074 13.826 ( -8.763 2.265 -2.265) 9.330 13.868 ( -5.341 -0.798 0.798) 5.459 16.753 ( 14.187 6.185 -6.185) 16.666 16.761 ( 14.532 5.985 -5.985) 16.817 16.981 ( 15.129 -0.376 0.376) 15.138 17.022 ( 14.304 -3.939 3.939) 15.351 17.674 ( -9.435 6.851 -6.851) 13.524 17.723 ( -8.480 2.449 -2.449) 9.160 18.365 ( 5.875 -0.954 0.954) 6.028 18.392 ( 4.071 -3.170 3.170) 6.055 18.574 ( 0.347 2.961 -2.961) 4.202 18.717 ( 0.986 -7.338 7.338) 10.424 19.055 ( -15.427 -0.487 0.487) 15.442 19.075 ( -15.213 -1.678 1.678) 15.397 ======================= Grid point 166 (25/56) ======================= q-point: (-0.18 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 37.460 13.421 -0.000) 39.792 1.747 ( 35.566 -12.598 -0.000) 37.731 2.806 ( 49.539 -30.883 -0.000) 58.377 3.916 ( -28.768 6.993 0.000) 29.606 4.342 ( 8.452 -1.569 -0.000) 8.596 4.488 ( 12.461 -3.056 -0.000) 12.830 4.577 ( 11.553 -13.583 -0.000) 17.832 5.342 ( 17.072 21.086 -0.000) 27.131 6.010 ( 1.489 2.352 -0.000) 2.784 6.134 ( 4.783 -10.697 -0.000) 11.717 6.668 ( 7.787 -11.441 -0.000) 13.840 7.854 ( -0.948 5.329 0.000) 5.413 8.236 ( -15.714 5.474 0.000) 16.640 8.247 ( -16.200 4.466 0.000) 16.805 8.853 ( -12.977 -0.050 0.000) 12.977 8.979 ( -0.505 6.100 0.000) 6.121 9.064 ( 0.974 -0.814 -0.000) 1.269 9.103 ( 3.055 -2.518 -0.000) 3.959 10.125 ( 28.272 -5.594 -0.000) 28.820 10.850 ( 1.413 5.753 -0.000) 5.924 10.907 ( 2.007 -2.216 -0.000) 2.990 11.623 ( -9.213 6.574 0.000) 11.318 11.683 ( -14.296 2.050 0.000) 14.442 11.867 ( -5.787 6.779 0.000) 8.913 11.902 ( -7.737 3.638 0.000) 8.550 12.063 ( 5.584 -9.624 -0.000) 11.126 12.209 ( 4.238 -0.102 -0.000) 4.239 14.042 ( -4.652 5.234 0.000) 7.002 14.137 ( -1.760 3.831 0.000) 4.216 14.225 ( -3.069 -5.043 0.000) 5.904 15.192 ( 8.856 -15.394 -0.000) 17.760 15.656 ( 25.548 -0.938 -0.000) 25.565 15.676 ( 26.776 -2.909 -0.000) 26.934 16.814 ( -1.214 0.206 0.000) 1.231 17.585 ( -20.087 -13.117 0.000) 23.991 18.074 ( 4.361 0.067 -0.000) 4.362 18.186 ( -0.546 -0.611 0.000) 0.820 18.903 ( -8.083 4.166 0.000) 9.094 19.005 ( -7.677 2.696 0.000) 8.137 19.022 ( -7.508 1.237 0.000) 7.609 19.576 ( 1.846 5.612 -0.000) 5.908 19.620 ( 2.118 3.238 -0.000) 3.869 ======================= Grid point 171 (26/56) ======================= q-point: ( 0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.901 ( 18.859 18.859 -1.830) 26.734 3.124 ( 9.488 9.488 -17.666) 22.185 3.869 ( 6.100 6.100 21.367) 23.042 4.045 ( -7.368 -7.368 17.260) 20.162 4.179 ( -11.195 -11.195 -4.015) 16.334 4.334 ( -14.944 -14.944 2.022) 21.230 4.978 ( -8.887 -8.887 6.173) 14.002 5.131 ( -15.287 -15.287 0.976) 21.641 6.975 ( 15.062 15.062 -3.544) 21.594 7.145 ( 8.944 8.944 1.076) 12.694 7.229 ( 7.082 7.082 -7.377) 12.439 7.391 ( 3.080 3.080 -10.654) 11.510 7.755 ( 4.273 4.273 19.210) 20.138 7.999 ( -10.567 -10.567 5.157) 15.808 8.406 ( 2.873 2.873 -1.063) 4.200 8.532 ( 3.123 3.123 -13.737) 14.430 8.670 ( -1.341 -1.341 -8.823) 9.024 9.167 ( -6.449 -6.449 8.199) 12.263 10.417 ( -0.060 -0.060 -1.502) 1.505 10.661 ( -1.907 -1.907 5.690) 6.297 10.751 ( -3.458 -3.458 1.530) 5.124 10.981 ( -9.907 -9.907 2.192) 14.181 11.069 ( -2.430 -2.430 -0.851) 3.541 11.070 ( -2.771 -2.771 -0.613) 3.967 12.401 ( 3.919 3.919 0.863) 5.610 12.433 ( 1.636 1.636 -0.242) 2.326 13.276 ( 7.966 7.966 18.974) 22.066 13.565 ( -4.553 -4.553 -4.596) 7.911 13.664 ( -5.136 -5.136 -5.671) 9.215 13.847 ( -5.535 -5.535 -3.212) 8.461 16.812 ( 12.717 12.717 -7.540) 19.502 16.812 ( 12.597 12.597 -6.264) 18.884 17.067 ( 14.168 14.168 12.410) 23.568 17.278 ( 4.151 4.151 7.958) 9.890 17.460 ( -1.491 -1.491 -16.626) 16.759 17.641 ( -5.965 -5.965 -7.934) 11.581 18.403 ( 4.279 4.279 4.442) 7.506 18.513 ( -0.741 -0.741 -3.439) 3.595 18.525 ( -0.646 -0.646 -0.461) 1.023 18.824 ( -3.700 -3.700 6.320) 8.205 18.905 ( -9.916 -9.916 3.324) 14.413 18.954 ( -9.591 -9.591 0.504) 13.573 ======================= Grid point 176 (27/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 29.877 10.738 -0.000) 31.748 2.382 ( 29.314 -14.708 -0.000) 32.797 3.460 ( -22.229 6.641 0.000) 23.200 3.814 ( 33.431 -31.080 -0.000) 45.646 4.491 ( 9.859 -0.883 -0.000) 9.899 4.736 ( 16.428 -3.998 -0.000) 16.908 4.964 ( 14.243 -7.228 -0.000) 15.972 5.296 ( 18.568 10.017 -0.000) 21.098 5.964 ( 0.162 5.469 0.000) 5.471 6.358 ( 8.588 -8.585 -0.000) 12.144 6.922 ( 0.420 -16.628 -0.000) 16.633 7.612 ( -12.098 17.458 0.000) 21.241 7.910 ( -18.423 7.387 0.000) 19.849 8.132 ( 0.519 -3.183 -0.000) 3.225 8.674 ( -13.908 -0.847 0.000) 13.933 8.828 ( -5.040 10.194 0.000) 11.372 9.075 ( -0.523 -0.642 0.000) 0.828 9.162 ( 2.552 -0.372 -0.000) 2.579 10.502 ( 18.707 1.863 -0.000) 18.799 10.772 ( 2.183 8.908 -0.000) 9.172 11.006 ( 3.939 -5.048 -0.000) 6.403 11.449 ( -9.987 1.946 0.000) 10.175 11.481 ( -10.238 1.574 0.000) 10.358 11.718 ( -3.450 4.517 0.000) 5.684 11.750 ( -2.194 3.250 0.000) 3.921 12.218 ( 6.132 1.373 -0.000) 6.284 12.347 ( 11.025 -8.080 -0.000) 13.669 13.935 ( -3.692 2.077 0.000) 4.236 14.052 ( -2.293 4.571 0.000) 5.113 14.221 ( -4.614 -1.115 0.000) 4.746 15.580 ( 9.587 -21.816 -0.000) 23.829 15.989 ( 18.953 -2.925 -0.000) 19.177 16.068 ( 22.682 -3.989 -0.000) 23.030 16.796 ( -0.966 0.124 0.000) 0.974 17.527 ( -20.038 -18.438 0.000) 27.230 18.100 ( -2.158 -0.873 0.000) 2.328 18.176 ( 1.836 3.159 -0.000) 3.653 18.755 ( -5.109 4.297 0.000) 6.676 18.855 ( -6.503 4.640 0.000) 7.989 18.881 ( -5.958 5.590 0.000) 8.170 19.510 ( 1.123 6.169 -0.000) 6.271 19.580 ( -0.595 4.051 0.000) 4.095 ======================= Grid point 177 (28/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( 31.323 7.942 -7.942) 33.276 2.251 ( 34.550 -6.455 6.455) 35.735 3.520 ( -25.654 2.000 -2.000) 25.809 3.538 ( 35.889 -17.162 17.162) 43.325 4.488 ( 15.190 1.725 -1.725) 15.385 4.755 ( 11.306 -7.146 7.146) 15.164 4.834 ( 23.037 -9.001 9.001) 26.320 5.489 ( 18.299 13.555 -13.555) 26.501 5.847 ( -0.088 13.356 -13.356) 18.889 6.425 ( 8.809 -15.648 15.648) 23.819 6.753 ( -2.142 -9.091 9.091) 13.034 7.783 ( -7.402 7.725 -7.725) 13.197 7.903 ( -20.458 7.303 -7.303) 22.917 8.125 ( -3.137 -2.727 2.727) 4.972 8.658 ( -16.339 -1.422 1.422) 16.463 8.936 ( -3.042 4.739 -4.739) 7.360 9.037 ( -0.946 1.990 -1.990) 2.969 9.165 ( 2.709 -2.147 2.147) 4.069 10.517 ( 25.464 1.716 -1.716) 25.580 10.894 ( 5.419 2.381 -2.381) 6.379 10.900 ( 1.535 0.872 -0.872) 1.969 11.471 ( -12.401 2.465 -2.465) 12.882 11.485 ( -9.784 -0.392 0.392) 9.800 11.763 ( -7.182 4.196 -4.196) 9.316 11.774 ( -3.417 2.006 -2.006) 4.441 12.240 ( 12.964 -4.732 4.732) 14.589 12.273 ( 5.240 0.105 -0.105) 5.242 13.952 ( -4.823 2.718 -2.718) 6.167 14.070 ( -1.716 4.403 -4.403) 6.459 14.226 ( -4.186 -4.191 4.191) 7.256 15.416 ( 10.290 -13.071 13.071) 21.157 15.979 ( 22.420 0.776 -0.776) 22.447 16.048 ( 22.691 -2.516 2.516) 22.968 16.800 ( -0.844 -0.722 0.722) 1.325 17.381 ( -22.088 -12.279 12.279) 28.096 18.093 ( -2.423 0.036 -0.036) 2.424 18.200 ( 1.459 -0.314 0.314) 1.526 18.787 ( -4.388 3.702 -3.702) 6.831 18.860 ( -7.343 3.695 -3.695) 9.012 18.945 ( -6.792 -1.266 1.266) 7.024 19.565 ( -0.156 3.579 -3.579) 5.063 19.596 ( 0.958 5.394 -5.394) 7.688 ======================= Grid point 188 (29/56) ======================= q-point: (-0.36 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 22.558 5.318 -0.000) 23.176 2.784 ( 2.019 0.980 -0.000) 2.244 3.272 ( 8.350 -7.432 -0.000) 11.179 4.475 ( 10.516 -4.611 -0.000) 11.483 4.618 ( 11.927 -6.447 -0.000) 13.558 4.931 ( 9.608 13.267 -0.000) 16.380 5.052 ( 17.840 -3.488 -0.000) 18.177 5.750 ( 17.261 -18.809 -0.000) 25.529 5.924 ( 5.714 -0.391 -0.000) 5.728 6.603 ( 10.927 -7.644 -0.000) 13.335 7.039 ( -9.483 0.971 0.000) 9.532 7.206 ( -10.760 8.356 0.000) 13.624 7.588 ( -12.597 5.268 0.000) 13.654 8.221 ( 1.918 -2.932 -0.000) 3.503 8.463 ( -11.408 8.323 0.000) 14.122 8.629 ( -8.774 1.426 0.000) 8.889 9.077 ( 0.033 -0.655 -0.000) 0.656 9.179 ( 1.433 1.830 -0.000) 2.324 10.590 ( 7.010 7.078 -0.000) 9.962 10.679 ( 3.729 10.356 -0.000) 11.007 11.075 ( -1.731 -3.369 0.000) 3.788 11.289 ( -8.970 2.542 0.000) 9.323 11.333 ( -4.326 3.586 0.000) 5.620 11.562 ( -5.820 6.048 0.000) 8.394 11.928 ( 13.444 -7.758 -0.000) 15.521 12.253 ( 5.178 4.137 -0.000) 6.628 12.694 ( 18.855 -13.481 -0.000) 23.178 13.888 ( -2.337 -0.956 0.000) 2.525 13.940 ( -4.580 6.191 0.000) 7.701 14.116 ( -6.998 4.439 0.000) 8.287 16.005 ( 8.592 -21.397 -0.000) 23.057 16.236 ( 7.574 -6.892 -0.000) 10.240 16.362 ( 12.455 -3.282 -0.000) 12.881 16.777 ( -1.623 1.208 0.000) 2.023 17.551 ( -13.127 -18.846 0.000) 22.967 18.017 ( -10.177 -0.154 0.000) 10.178 18.184 ( 5.391 2.370 -0.000) 5.889 18.619 ( -6.864 5.483 0.000) 8.785 18.707 ( -0.496 8.470 0.000) 8.484 18.757 ( 0.677 6.912 0.000) 6.945 19.453 ( 0.142 3.214 0.000) 3.218 19.506 ( -1.901 3.685 0.000) 4.147 ======================= Grid point 189 (30/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 24.815 11.226 -1.373) 27.271 2.777 ( 21.992 -6.211 4.854) 23.362 3.230 ( -8.484 -0.592 0.523) 8.520 4.169 ( 22.898 -16.235 -3.164) 28.247 4.679 ( 15.193 3.275 2.437) 15.732 4.973 ( 8.748 -3.415 0.557) 9.407 5.234 ( 16.751 7.082 8.819) 20.212 5.572 ( 19.381 -1.625 1.169) 19.484 5.771 ( 7.257 1.141 -21.284) 22.516 6.681 ( 7.711 -5.436 20.352) 22.433 6.913 ( -1.378 -16.330 1.623) 16.469 7.409 ( -17.116 16.605 0.080) 23.847 7.588 ( -17.063 1.921 -9.481) 19.615 8.197 ( 4.861 -1.880 2.841) 5.936 8.475 ( -15.522 -4.366 0.676) 16.138 8.747 ( -7.343 11.957 -0.524) 14.042 9.007 ( -2.339 -0.723 -6.725) 7.156 9.218 ( 2.289 -0.496 2.786) 3.639 10.667 ( 9.862 8.424 -4.935) 13.877 10.839 ( 4.771 10.338 1.657) 11.506 10.989 ( 1.589 -1.540 -7.255) 7.585 11.298 ( -8.389 1.815 -2.390) 8.909 11.369 ( -7.090 2.597 -1.016) 7.619 11.610 ( -4.558 6.178 -4.565) 8.932 11.857 ( 11.001 -8.349 5.473) 14.855 12.326 ( 6.459 3.191 2.034) 7.486 12.541 ( 17.871 -8.657 0.721) 19.870 13.867 ( -3.799 0.763 -2.022) 4.371 13.977 ( -2.789 4.996 -4.411) 7.225 14.184 ( -6.816 0.175 3.488) 7.659 15.785 ( 9.605 -19.833 10.609) 24.457 16.208 ( 10.734 -0.782 2.083) 10.962 16.318 ( 11.310 -2.395 -0.848) 11.592 16.829 ( 2.714 -0.965 5.861) 6.531 17.320 ( -17.615 -18.855 6.717) 26.663 18.001 ( -10.719 -0.227 -0.844) 10.755 18.225 ( 3.844 1.631 0.582) 4.216 18.681 ( -3.923 4.675 -1.344) 6.249 18.731 ( -3.129 4.053 -4.865) 7.063 18.882 ( -0.438 2.871 3.278) 4.379 19.488 ( -0.451 6.005 -3.808) 7.125 19.520 ( -1.486 5.003 -6.021) 7.968 ======================= Grid point 200 (31/56) ======================= q-point: (-0.45 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( 17.042 -1.673 -0.000) 17.124 2.570 ( -8.263 12.633 0.000) 15.095 3.727 ( 24.767 -14.621 -0.000) 28.760 4.232 ( -10.024 22.797 0.000) 24.903 4.879 ( 13.429 3.541 -0.000) 13.888 4.936 ( 6.591 5.710 -0.000) 8.721 5.446 ( 19.171 -13.404 -0.000) 23.392 5.789 ( -7.233 6.750 0.000) 9.894 6.329 ( 11.692 -18.397 -0.000) 21.798 6.665 ( -11.010 10.634 0.000) 15.307 6.872 ( 5.752 -4.659 -0.000) 7.402 7.038 ( -11.904 2.223 0.000) 12.110 7.587 ( 11.604 -7.599 -0.000) 13.871 7.984 ( -12.815 20.140 0.000) 23.872 8.415 ( -0.683 -9.070 -0.000) 9.096 8.527 ( -9.744 -2.499 0.000) 10.059 9.105 ( 2.451 -0.854 -0.000) 2.596 9.153 ( 0.010 3.226 0.000) 3.226 10.577 ( 6.189 6.412 -0.000) 8.912 10.603 ( 4.850 8.917 -0.000) 10.150 11.089 ( -2.643 -4.266 0.000) 5.018 11.149 ( -6.657 1.113 0.000) 6.749 11.315 ( 2.981 -1.180 -0.000) 3.206 11.414 ( -4.053 5.584 0.000) 6.899 12.154 ( 9.891 -1.118 -0.000) 9.954 12.243 ( 3.364 6.353 -0.000) 7.189 13.198 ( 22.090 -17.097 -0.000) 27.933 13.676 ( -12.928 15.832 0.000) 20.440 13.906 ( 0.070 -3.071 -0.000) 3.072 13.976 ( -4.863 2.634 0.000) 5.530 16.340 ( 1.995 -13.594 -0.000) 13.740 16.382 ( -2.185 -8.637 0.000) 8.909 16.510 ( 4.763 -4.949 -0.000) 6.869 16.683 ( -6.870 4.691 0.000) 8.319 17.680 ( -4.349 -16.725 0.000) 17.281 17.857 ( -13.783 -0.811 0.000) 13.807 18.265 ( 7.847 -1.337 -0.000) 7.960 18.428 ( -5.169 9.006 0.000) 10.384 18.648 ( 5.834 5.943 -0.000) 8.328 18.685 ( 3.974 8.609 -0.000) 9.482 19.429 ( 0.094 0.464 -0.000) 0.473 19.446 ( -1.362 1.569 0.000) 2.077 ======================= Grid point 201 (32/56) ======================= q-point: (-0.36 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( 18.707 7.439 1.117) 20.163 2.773 ( -5.399 9.030 5.686) 11.959 3.539 ( 25.961 -13.020 1.218) 29.069 4.481 ( 1.520 10.045 -4.741) 11.212 4.745 ( 11.970 3.009 -6.772) 14.078 5.042 ( 12.938 8.615 -6.729) 16.938 5.381 ( 14.769 -2.858 5.940) 16.173 5.707 ( 1.720 1.084 -15.179) 15.315 6.146 ( 16.440 -16.663 6.744) 24.361 6.776 ( -4.598 0.236 6.680) 8.113 6.958 ( -10.683 7.882 4.206) 13.926 7.079 ( -3.771 -2.960 8.040) 9.361 7.484 ( 2.890 -6.602 -3.143) 7.863 8.218 ( -5.374 5.229 3.675) 8.350 8.345 ( -6.874 0.078 0.855) 6.928 8.488 ( -10.079 2.717 -1.479) 10.543 8.996 ( -1.961 -2.054 -9.845) 10.247 9.240 ( 1.919 1.316 4.520) 5.084 10.652 ( 7.487 9.282 -4.217) 12.649 10.756 ( 5.409 11.140 0.526) 12.395 10.997 ( -2.972 -2.737 -5.132) 6.531 11.173 ( -7.278 1.721 -0.259) 7.483 11.273 ( -0.973 0.909 -5.084) 5.256 11.476 ( -1.300 7.323 -3.320) 8.145 12.140 ( 12.875 -4.090 2.947) 13.827 12.353 ( 6.060 5.568 2.725) 8.669 12.977 ( 22.883 -14.060 0.124) 26.857 13.799 ( -6.064 6.075 -3.964) 9.455 13.872 ( -2.247 0.790 -1.788) 2.978 14.040 ( -8.414 4.112 1.914) 9.559 16.160 ( 4.012 -18.415 7.911) 20.440 16.316 ( -0.358 -6.790 5.621) 8.822 16.435 ( 1.538 -4.171 -2.463) 5.083 16.828 ( -2.665 3.216 12.440) 13.122 17.422 ( -6.874 -19.697 -0.676) 20.873 17.831 ( -15.078 -1.124 -1.378) 15.182 18.276 ( 7.266 1.463 0.745) 7.449 18.549 ( -3.914 6.708 1.203) 7.859 18.668 ( 2.792 4.975 -5.383) 7.844 18.850 ( 4.901 6.827 4.527) 9.546 19.413 ( -0.850 3.321 -5.283) 6.297 19.436 ( -1.826 3.263 -5.816) 6.915 ======================= Grid point 202 (33/56) ======================= q-point: (-0.27 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( 18.850 5.384 -5.384) 20.330 2.888 ( -5.896 0.807 -0.807) 6.005 3.452 ( 27.543 -7.605 7.605) 29.569 4.411 ( 17.991 1.276 -1.276) 18.081 4.901 ( -6.785 10.324 -10.324) 16.099 4.945 ( 20.338 2.985 -2.985) 20.772 5.430 ( 9.416 7.855 -7.855) 14.562 5.593 ( 7.866 4.390 -4.390) 10.020 6.059 ( 20.574 -12.108 12.108) 26.768 6.850 ( -8.307 -6.759 6.759) 12.664 6.991 ( -7.873 -2.805 2.805) 8.816 7.280 ( -8.172 2.889 -2.889) 9.136 7.294 ( 4.622 -5.711 5.711) 9.306 8.287 ( 0.885 -1.704 1.704) 2.566 8.302 ( -12.937 -4.470 4.470) 14.399 8.589 ( -8.180 7.982 -7.982) 13.941 8.865 ( -5.501 4.507 -4.507) 8.420 9.282 ( 2.192 -1.797 1.797) 3.356 10.694 ( 8.996 8.375 -8.375) 14.873 10.888 ( -0.457 1.388 -1.388) 2.016 10.893 ( 2.098 6.479 -6.479) 9.400 11.181 ( -4.960 1.470 -1.470) 5.378 11.238 ( -6.401 3.930 -3.930) 8.477 11.509 ( 2.210 7.603 -7.603) 10.977 12.129 ( 13.886 -6.163 6.163) 16.395 12.420 ( 6.077 1.129 -1.129) 6.283 12.871 ( 23.312 -6.459 6.459) 25.038 13.798 ( -3.031 0.736 -0.736) 3.204 13.870 ( -3.532 5.168 -5.168) 8.117 14.089 ( -9.853 1.288 -1.288) 10.020 16.085 ( 4.904 -16.046 16.046) 23.216 16.343 ( 3.115 -5.446 5.446) 8.308 16.352 ( -3.034 -1.570 1.570) 3.760 17.017 ( 7.839 -5.858 5.858) 11.405 17.204 ( -16.188 -10.647 10.647) 22.107 17.810 ( -15.110 0.570 -0.570) 15.132 18.296 ( 6.637 0.223 -0.223) 6.645 18.617 ( -1.938 3.209 -3.209) 4.935 18.653 ( 0.579 3.228 -3.228) 4.602 18.937 ( 4.817 0.250 -0.250) 4.830 19.399 ( -2.121 6.931 -6.931) 10.028 19.406 ( -1.187 6.173 -6.173) 8.810 ======================= Grid point 211 (34/56) ======================= q-point: (-0.45 0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( 7.965 7.965 -0.342) 11.270 2.626 ( 6.472 6.472 8.519) 12.504 4.032 ( 8.984 8.984 -1.996) 12.861 4.127 ( 5.437 5.437 2.707) 8.152 4.869 ( 7.215 7.215 -14.010) 17.332 5.081 ( 13.680 13.680 -5.957) 20.242 5.585 ( 1.198 1.198 -10.742) 10.875 5.657 ( 1.313 1.313 -1.848) 2.620 6.451 ( -4.991 -4.991 0.497) 7.076 6.587 ( 0.188 0.188 12.200) 12.203 6.842 ( -5.340 -5.340 0.290) 7.557 7.086 ( -2.234 -2.234 13.093) 13.469 7.737 ( 2.669 2.669 -3.705) 5.290 7.928 ( 5.735 5.735 8.698) 11.892 8.376 ( -7.779 -7.779 -1.115) 11.058 8.382 ( -5.107 -5.107 -0.706) 7.256 9.001 ( -1.877 -1.877 -11.691) 11.989 9.242 ( 1.940 1.940 5.823) 6.437 10.639 ( 9.000 9.000 -4.540) 13.514 10.711 ( 7.693 7.693 1.169) 10.942 11.000 ( -2.851 -2.851 -5.667) 6.955 11.098 ( -2.943 -2.943 1.148) 4.317 11.280 ( -1.182 -1.182 -7.518) 7.702 11.404 ( 5.140 5.140 -1.081) 7.348 12.266 ( 5.560 5.560 0.468) 7.877 12.344 ( 6.143 6.143 4.225) 9.660 13.468 ( 2.697 2.697 -1.805) 4.220 13.478 ( 3.260 3.260 -1.521) 4.854 13.903 ( -2.266 -2.266 -0.540) 3.250 13.913 ( -1.979 -1.979 -0.907) 2.942 16.295 ( -8.394 -8.394 2.858) 12.210 16.374 ( -6.463 -6.463 4.070) 10.006 16.537 ( -4.974 -4.974 4.860) 8.551 16.723 ( 0.616 0.616 12.997) 13.026 17.591 ( -10.756 -10.756 -4.505) 15.864 17.661 ( -9.080 -9.080 0.527) 12.852 18.359 ( 4.128 4.128 -0.529) 5.861 18.431 ( 3.593 3.593 3.608) 6.232 18.659 ( 5.549 5.549 -6.111) 9.946 18.833 ( 7.215 7.215 5.626) 11.652 19.383 ( 0.174 0.174 -6.422) 6.427 19.400 ( 0.226 0.226 -5.268) 5.278 ======================= Grid point 213 (35/56) ======================= q-point: (-0.36 0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 13.574 6.346 -0.093) 14.985 2.785 ( -0.827 5.429 0.427) 5.508 3.960 ( 28.279 -9.267 4.736) 30.133 4.429 ( -4.521 22.714 0.968) 23.180 4.717 ( 5.583 0.330 -16.341) 17.272 5.119 ( 18.685 14.321 -15.098) 27.967 5.458 ( 8.217 4.148 -9.555) 13.267 5.632 ( 3.529 3.438 -5.317) 7.249 6.367 ( -0.848 -11.477 7.276) 13.615 6.784 ( -6.503 -1.228 9.920) 11.925 6.833 ( -10.633 -3.024 5.530) 12.361 7.200 ( -1.217 -0.517 6.037) 6.180 7.647 ( 15.504 -12.284 6.060) 20.688 8.179 ( -12.298 5.748 3.918) 14.129 8.268 ( -4.354 -5.758 2.505) 7.641 8.378 ( -1.736 8.039 -0.330) 8.231 8.777 ( -5.902 -3.106 -13.739) 15.272 9.320 ( 1.451 -0.011 3.152) 3.470 10.700 ( 11.478 11.213 -7.721) 17.807 10.816 ( 3.573 6.748 -0.651) 7.663 10.895 ( -0.969 -1.284 -5.085) 5.333 11.091 ( -4.737 0.962 0.462) 4.856 11.155 ( -3.284 -1.591 -6.413) 7.379 11.461 ( 8.031 9.865 -6.981) 14.510 12.335 ( 9.986 0.898 2.505) 10.335 12.454 ( 4.838 4.638 -0.070) 6.702 13.307 ( 21.980 -10.281 2.912) 24.440 13.674 ( -6.771 12.454 -0.515) 14.185 13.810 ( -1.268 -3.632 -4.810) 6.159 13.913 ( -9.077 2.617 -2.256) 9.713 16.245 ( -6.932 -10.283 8.765) 15.187 16.324 ( -7.713 -6.363 3.172) 10.490 16.535 ( 1.548 -14.304 14.194) 20.211 16.983 ( -5.301 5.731 16.915) 18.630 17.307 ( -4.684 -17.747 -5.542) 19.173 17.604 ( -14.724 -1.597 -0.514) 14.820 18.395 ( 7.895 0.797 1.077) 8.008 18.537 ( -0.347 5.535 -0.095) 5.547 18.649 ( 4.443 3.738 -4.388) 7.278 18.987 ( 7.125 5.004 3.072) 9.232 19.300 ( -0.510 3.841 -8.331) 9.188 19.321 ( -0.712 3.397 -8.371) 9.062 ======================= Grid point 225 (36/56) ======================= q-point: (-0.36 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.731 ( 2.160 2.160 -8.776) 9.293 2.731 ( 6.571 6.571 0.046) 9.293 4.278 ( 4.748 4.748 -4.748) 8.224 4.480 ( 0.360 0.360 -16.021) 16.029 4.480 ( 10.801 10.801 4.860) 16.029 5.121 ( 21.150 21.150 -21.150) 36.633 5.539 ( 3.811 3.811 -12.441) 13.558 5.539 ( 9.564 9.564 -0.934) 13.558 6.388 ( -10.615 -10.615 10.615) 18.386 6.815 ( -7.353 -7.353 6.511) 12.269 6.815 ( -6.792 -6.792 7.634) 12.269 7.233 ( 0.793 0.793 -0.793) 1.374 7.947 ( -11.502 -11.502 -6.427) 17.490 7.947 ( 0.450 0.450 17.478) 17.490 8.366 ( 1.384 1.384 -4.865) 5.244 8.366 ( 3.705 3.705 -0.223) 5.244 8.560 ( -1.061 -1.061 1.061) 1.837 9.352 ( -0.631 -0.631 0.631) 1.093 10.733 ( 12.792 12.792 -12.792) 22.156 10.844 ( 1.442 1.442 -2.988) 3.618 10.844 ( 2.473 2.473 -0.926) 3.618 11.068 ( -1.787 -1.787 0.289) 2.543 11.068 ( -0.788 -0.788 2.286) 2.543 11.472 ( 10.440 10.440 -10.440) 18.083 12.457 ( 2.046 2.046 -6.034) 6.692 12.457 ( 4.705 4.705 -0.717) 6.692 13.610 ( 3.557 3.557 -3.557) 6.161 13.631 ( -2.768 -2.768 -8.836) 9.664 13.631 ( 4.968 4.968 6.636) 9.664 13.832 ( -1.770 -1.770 1.770) 3.066 16.270 ( -9.119 -9.119 6.747) 14.554 16.270 ( -7.537 -7.537 9.909) 14.554 16.675 ( -13.086 -13.086 13.086) 22.665 17.144 ( -8.177 -8.177 -2.642) 11.862 17.144 ( -0.964 -0.964 11.783) 11.862 17.486 ( -4.832 -4.832 4.832) 8.370 18.498 ( 0.683 0.683 -5.430) 5.515 18.498 ( 3.847 3.847 0.899) 5.515 18.659 ( 3.922 3.922 -3.922) 6.793 19.087 ( 3.099 3.099 -3.099) 5.368 19.228 ( 4.440 4.440 -4.570) 7.766 19.228 ( 4.527 4.527 -4.396) 7.766 ======================= Grid point 290 (37/56) ======================= q-point: ( 0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.914 ( 14.513 14.513 14.513) 25.138 2.914 ( 14.513 14.513 14.513) 25.138 3.774 ( 1.235 1.235 1.235) 2.140 3.928 ( 0.097 0.097 0.097) 0.168 3.928 ( 0.097 0.097 0.097) 0.168 4.445 ( -14.796 -14.796 -14.796) 25.627 5.139 ( -5.731 -5.731 -5.731) 9.927 5.139 ( -5.731 -5.731 -5.731) 9.927 6.765 ( 25.496 25.496 25.496) 44.161 7.082 ( 2.894 2.894 2.894) 5.012 7.082 ( 2.894 2.894 2.894) 5.012 7.653 ( -0.397 -0.397 -0.397) 0.687 7.653 ( -0.397 -0.397 -0.397) 0.687 7.765 ( -1.074 -1.074 -1.074) 1.860 8.465 ( -3.908 -3.908 -3.908) 6.769 8.869 ( -2.774 -2.774 -2.774) 4.805 8.922 ( -2.766 -2.766 -2.766) 4.792 8.922 ( -2.766 -2.766 -2.766) 4.792 10.478 ( 0.341 0.341 0.341) 0.591 10.642 ( -1.826 -1.826 -1.826) 3.162 10.642 ( -1.826 -1.826 -1.826) 3.162 11.126 ( -8.841 -8.841 -8.841) 15.314 11.131 ( -4.147 -4.147 -4.147) 7.182 11.131 ( -4.147 -4.147 -4.147) 7.182 12.382 ( 2.866 2.866 2.866) 4.964 12.382 ( 2.866 2.866 2.866) 4.964 12.762 ( 15.941 15.941 15.941) 27.611 13.717 ( -3.537 -3.537 -3.537) 6.126 13.717 ( -3.537 -3.537 -3.537) 6.126 14.071 ( -9.151 -9.151 -9.151) 15.850 16.648 ( 13.804 13.804 13.804) 23.909 16.779 ( 12.838 12.838 12.838) 22.236 16.779 ( 12.838 12.838 12.838) 22.236 16.997 ( 5.352 5.352 5.352) 9.270 17.813 ( -6.899 -6.899 -6.899) 11.949 17.813 ( -6.899 -6.899 -6.899) 11.949 18.425 ( 2.435 2.435 2.435) 4.217 18.514 ( -0.378 -0.378 -0.378) 0.655 18.514 ( -0.378 -0.378 -0.378) 0.655 18.914 ( -3.636 -3.636 -3.636) 6.297 18.947 ( -7.593 -7.593 -7.593) 13.151 18.947 ( -7.593 -7.593 -7.593) 13.151 ======================= Grid point 291 (38/56) ======================= q-point: ( 0.27 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.140 ( 25.698 8.333 8.333) 28.271 3.285 ( 17.042 1.916 1.916) 17.256 3.773 ( 6.155 3.583 3.583) 7.973 3.954 ( -9.898 9.872 9.872) 17.114 3.991 ( -4.388 -8.488 -8.488) 12.781 4.183 ( -18.272 -3.898 -3.898) 19.086 4.924 ( -15.114 -4.461 -4.461) 16.378 4.984 ( -18.157 -6.327 -6.327) 20.241 7.125 ( 19.972 4.570 4.570) 20.992 7.177 ( 12.650 2.016 2.016) 12.968 7.375 ( 5.467 11.652 11.652) 17.362 7.502 ( 9.253 -4.140 -4.140) 10.950 7.681 ( -3.954 2.221 2.221) 5.050 7.787 ( -10.051 -1.546 -1.546) 10.286 8.434 ( 1.739 2.471 2.471) 3.904 8.618 ( 10.392 -10.185 -10.185) 17.761 8.912 ( -9.258 0.412 0.412) 9.276 8.919 ( -8.463 -0.124 -0.124) 8.464 10.487 ( 2.584 0.749 0.749) 2.792 10.536 ( 3.440 -2.949 -2.949) 5.406 10.727 ( -10.824 4.973 4.973) 12.908 10.898 ( -9.669 -7.537 -7.537) 14.392 11.053 ( -3.092 -1.254 -1.254) 3.564 11.059 ( -4.084 -1.576 -1.576) 4.653 12.436 ( 4.354 1.256 1.256) 4.703 12.439 ( 4.400 1.032 1.032) 4.636 13.196 ( 7.909 15.194 15.194) 22.897 13.540 ( 2.242 -9.324 -9.324) 13.376 13.700 ( -8.400 1.506 1.506) 8.666 13.821 ( -9.720 -7.737 -7.737) 14.636 16.965 ( 14.396 7.554 7.554) 17.927 17.001 ( 17.260 3.700 3.700) 18.036 17.072 ( 13.786 8.474 8.474) 18.267 17.170 ( 8.570 4.215 4.215) 10.439 17.604 ( -8.757 -4.849 -4.849) 11.123 17.648 ( -10.752 -5.712 -5.712) 13.449 18.443 ( 7.752 0.126 0.126) 7.754 18.463 ( 4.813 -1.559 -1.559) 5.294 18.579 ( -3.159 2.548 2.548) 4.792 18.701 ( -0.376 -6.927 -6.927) 9.804 18.835 ( -14.541 -0.426 -0.426) 14.554 18.872 ( -13.808 -2.108 -2.108) 14.126 ======================= Grid point 297 (39/56) ======================= q-point: (-0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 35.646 -0.000 -0.000) 35.646 2.158 ( 35.646 -0.000 -0.000) 35.646 3.199 ( 39.723 -0.000 -0.000) 39.723 3.559 ( -26.856 0.000 0.000) 26.856 4.591 ( 24.644 -0.000 -0.000) 24.644 4.646 ( 14.083 -0.000 -0.000) 14.083 4.646 ( 14.083 -0.000 -0.000) 14.083 5.821 ( 23.403 -0.000 -0.000) 23.403 6.074 ( 4.369 -0.000 -0.000) 4.369 6.074 ( 4.369 -0.000 -0.000) 4.369 6.585 ( -6.489 0.000 0.000) 6.489 7.957 ( 8.338 -0.000 -0.000) 8.338 8.018 ( -20.530 0.000 0.000) 20.530 8.018 ( -20.530 0.000 0.000) 20.530 8.629 ( -18.358 0.000 0.000) 18.358 9.067 ( -0.226 0.000 0.000) 0.226 9.067 ( -0.226 0.000 0.000) 0.226 9.074 ( 1.158 -0.000 -0.000) 1.158 10.547 ( 36.592 -0.000 -0.000) 36.592 10.910 ( 1.246 -0.000 -0.000) 1.246 10.910 ( 1.246 -0.000 -0.000) 1.246 11.504 ( -13.320 0.000 0.000) 13.320 11.504 ( -13.320 0.000 0.000) 13.320 11.821 ( -7.291 0.000 0.000) 7.291 11.821 ( -7.291 0.000 0.000) 7.291 12.146 ( 15.720 -0.000 -0.000) 15.720 12.275 ( 5.540 -0.000 -0.000) 5.540 14.010 ( -6.699 0.000 0.000) 6.699 14.143 ( -2.131 0.000 0.000) 2.131 14.143 ( -2.131 0.000 0.000) 2.131 15.217 ( 10.869 -0.000 -0.000) 10.869 16.017 ( 25.266 -0.000 -0.000) 25.266 16.017 ( 25.266 -0.000 -0.000) 25.266 16.790 ( -2.411 0.000 0.000) 2.411 17.181 ( -23.388 0.000 0.000) 23.388 18.092 ( -2.308 0.000 0.000) 2.308 18.196 ( 2.210 -0.000 -0.000) 2.210 18.855 ( -3.482 0.000 0.000) 3.482 18.911 ( -8.228 0.000 0.000) 8.228 18.911 ( -8.228 0.000 0.000) 8.228 19.614 ( -0.175 0.000 0.000) 0.175 19.674 ( -0.041 0.000 0.000) 0.041 ======================= Grid point 302 (40/56) ======================= q-point: ( 0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.422 ( 11.306 11.306 -18.567) 24.503 3.422 ( 16.147 16.147 -8.886) 24.503 3.891 ( -4.643 -4.643 4.643) 8.042 3.920 ( -3.234 -3.234 3.234) 5.601 3.963 ( -9.178 -9.178 3.585) 13.466 3.963 ( -5.449 -5.449 11.043) 13.466 4.767 ( -7.918 -7.918 4.684) 12.138 4.767 ( -5.762 -5.762 8.996) 12.138 7.328 ( 9.956 9.956 -9.956) 17.245 7.403 ( 6.061 6.061 -6.625) 10.833 7.403 ( 6.437 6.437 -5.873) 10.833 7.450 ( 3.974 3.974 -3.974) 6.884 7.701 ( -10.919 -10.919 5.141) 16.275 7.701 ( -7.067 -7.067 12.845) 16.275 8.604 ( 2.041 2.041 -11.435) 11.794 8.604 ( 8.304 8.304 1.090) 11.794 8.656 ( 2.110 2.110 -2.110) 3.655 8.932 ( -10.633 -10.633 10.633) 18.417 10.487 ( 5.016 5.016 -5.016) 8.688 10.646 ( -4.869 -4.869 -3.632) 7.785 10.646 ( 0.799 0.799 7.703) 7.785 10.732 ( -6.804 -6.804 6.804) 11.785 11.022 ( -0.912 -0.912 0.900) 1.573 11.022 ( -0.904 -0.904 0.916) 1.573 12.477 ( 1.212 1.212 -1.552) 2.312 12.477 ( 1.438 1.438 -1.098) 2.312 13.453 ( 2.633 2.633 -2.633) 4.561 13.525 ( -4.148 -4.148 -8.430) 10.270 13.525 ( 4.237 4.237 8.341) 10.270 13.692 ( -6.136 -6.136 6.136) 10.628 17.134 ( 9.967 9.967 -10.794) 17.753 17.134 ( 10.518 10.518 -9.691) 17.753 17.355 ( -0.693 -0.693 -2.059) 2.281 17.355 ( 1.142 1.142 1.611) 2.281 17.368 ( 0.132 0.132 -0.132) 0.229 17.464 ( -5.359 -5.359 5.359) 9.282 18.505 ( 0.275 0.275 -2.676) 2.704 18.505 ( 1.875 1.875 0.526) 2.704 18.553 ( 3.223 3.223 -3.223) 5.582 18.695 ( -6.597 -6.597 2.408) 9.636 18.695 ( -3.805 -3.805 7.994) 9.636 18.732 ( -4.866 -4.866 4.866) 8.429 ======================= Grid point 309 (41/56) ======================= q-point: (-0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( 31.568 19.055 -0.000) 36.873 2.660 ( 30.722 -4.995 -0.000) 31.126 3.247 ( -14.978 1.726 0.000) 15.078 3.827 ( 24.691 -24.526 -0.000) 34.802 4.758 ( 16.858 8.131 -0.000) 18.717 4.880 ( 14.917 -5.800 -0.000) 16.005 5.106 ( 28.410 -10.122 -0.000) 30.159 5.798 ( 14.427 26.332 -0.000) 30.025 6.077 ( 3.180 7.842 -0.000) 8.462 6.362 ( 11.412 -10.661 -0.000) 15.617 6.629 ( -4.342 -21.592 0.000) 22.024 7.624 ( -19.671 13.328 0.000) 23.761 7.709 ( -20.866 2.657 0.000) 21.035 8.127 ( 7.762 -3.300 -0.000) 8.434 8.393 ( -19.874 -5.096 0.000) 20.517 8.924 ( -3.933 11.783 0.000) 12.423 9.055 ( -1.798 -0.670 0.000) 1.918 9.151 ( -0.024 -4.500 -0.000) 4.500 10.839 ( 9.546 9.622 -0.000) 13.554 10.912 ( 2.709 2.443 -0.000) 3.647 11.056 ( 16.644 2.087 -0.000) 16.775 11.332 ( -9.969 1.116 0.000) 10.032 11.362 ( -5.223 -2.386 0.000) 5.742 11.709 ( -4.535 4.301 0.000) 6.250 11.756 ( 1.345 -2.497 -0.000) 2.836 12.348 ( 7.738 2.015 -0.000) 7.996 12.426 ( 16.939 -6.578 -0.000) 18.172 13.902 ( -5.395 2.070 0.000) 5.778 14.076 ( -3.409 3.780 0.000) 5.090 14.129 ( -4.542 -2.614 0.000) 5.241 15.467 ( 10.615 -13.794 -0.000) 17.406 16.255 ( 14.373 7.044 -0.000) 16.006 16.323 ( 18.056 -0.088 -0.000) 18.056 16.765 ( -2.812 -1.412 0.000) 3.147 16.999 ( -19.026 -17.705 0.000) 25.989 18.001 ( -10.934 -0.198 0.000) 10.936 18.237 ( 4.190 0.535 -0.000) 4.224 18.761 ( -4.177 5.173 0.000) 6.649 18.806 ( -5.365 0.954 0.000) 5.449 18.869 ( 0.272 -0.569 -0.000) 0.631 19.580 ( -1.188 3.529 0.000) 3.723 19.624 ( -2.505 3.945 0.000) 4.673 ======================= Grid point 321 (42/56) ======================= q-point: (-0.36 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.572 ( 25.497 20.359 -0.000) 32.628 2.867 ( 1.608 9.420 -0.000) 9.557 3.357 ( 23.369 -11.814 -0.000) 26.186 4.446 ( 14.883 -22.488 -0.000) 26.967 4.807 ( 8.701 11.008 -0.000) 14.031 5.194 ( 14.405 -9.218 -0.000) 17.102 5.357 ( 14.342 19.053 -0.000) 23.848 5.853 ( 20.651 -3.137 -0.000) 20.888 5.995 ( 0.876 5.578 0.000) 5.646 6.624 ( 7.793 -10.628 -0.000) 13.179 6.901 ( 1.910 -11.477 -0.000) 11.635 7.143 ( -21.100 15.673 0.000) 26.284 7.464 ( -8.564 -2.420 0.000) 8.900 8.168 ( -8.265 -3.565 0.000) 9.001 8.307 ( -4.790 -5.640 0.000) 7.399 8.645 ( -8.769 15.925 0.000) 18.180 9.052 ( -1.340 -2.727 0.000) 3.038 9.186 ( -1.412 -1.883 0.000) 2.353 10.800 ( 5.029 8.081 -0.000) 9.518 10.906 ( 4.572 6.843 -0.000) 8.230 11.028 ( -2.494 4.787 0.000) 5.398 11.198 ( -7.951 1.408 0.000) 8.075 11.356 ( 3.363 5.309 -0.000) 6.285 11.586 ( -1.951 7.229 0.000) 7.488 12.034 ( 18.829 -9.145 -0.000) 20.932 12.409 ( 7.918 4.851 -0.000) 9.286 12.801 ( 21.295 -11.035 -0.000) 23.984 13.830 ( -3.994 -0.982 0.000) 4.113 13.958 ( -5.140 5.363 0.000) 7.428 14.058 ( -7.552 1.405 0.000) 7.682 15.829 ( 7.496 -19.556 -0.000) 20.944 16.254 ( -0.951 2.716 0.000) 2.877 16.468 ( 4.350 1.177 -0.000) 4.506 16.723 ( -6.392 -1.940 0.000) 6.680 17.138 ( -4.589 -21.843 0.000) 22.320 17.821 ( -16.175 -1.107 0.000) 16.213 18.296 ( 6.900 1.621 -0.000) 7.088 18.633 ( -2.643 6.686 0.000) 7.189 18.759 ( 1.010 1.262 -0.000) 1.616 18.886 ( 4.541 3.846 -0.000) 5.951 19.500 ( -1.786 4.485 0.000) 4.827 19.524 ( -3.649 3.792 0.000) 5.263 ======================= Grid point 322 (43/56) ======================= q-point: (-0.27 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.749 ( 26.936 15.517 -15.517) 34.743 2.959 ( 6.254 4.006 -4.006) 8.439 3.262 ( 21.071 -6.329 6.329) 22.893 4.222 ( 18.035 -14.542 14.542) 27.354 4.976 ( 16.190 1.507 -1.507) 16.329 5.026 ( 6.363 -0.037 0.037) 6.363 5.540 ( 25.129 -0.959 0.959) 25.166 5.831 ( -2.506 13.064 -13.064) 18.645 6.013 ( 20.236 8.461 -8.461) 23.509 6.590 ( -5.870 -11.923 11.923) 17.855 6.776 ( 14.208 -11.585 11.585) 21.686 7.328 ( -18.073 5.701 -5.701) 19.790 7.386 ( -16.164 3.561 -3.561) 16.931 8.154 ( -18.901 -5.853 5.853) 20.634 8.251 ( 5.868 -0.674 0.674) 5.945 8.811 ( -6.060 8.116 -8.116) 12.980 8.965 ( -4.971 2.677 -2.677) 6.248 9.189 ( -1.347 -4.913 4.913) 7.078 10.872 ( 3.751 3.859 -3.859) 6.621 10.912 ( -0.988 0.485 -0.485) 1.203 11.097 ( -0.852 7.575 -7.575) 10.746 11.206 ( -7.492 0.517 -0.517) 7.528 11.387 ( 5.949 7.547 -7.547) 12.220 11.673 ( 2.702 4.290 -4.290) 6.641 11.934 ( 19.002 -8.281 8.281) 22.321 12.453 ( 8.169 1.031 -1.031) 8.298 12.715 ( 20.874 -4.819 4.819) 21.958 13.820 ( -4.867 0.963 -0.963) 5.054 13.988 ( -4.774 3.449 -3.449) 6.825 14.075 ( -7.396 -1.750 1.750) 7.799 15.687 ( 8.554 -11.850 11.850) 18.816 16.331 ( -0.108 4.173 -4.173) 5.903 16.404 ( 1.337 4.701 -4.701) 6.782 16.839 ( 3.641 -7.050 7.050) 10.614 16.876 ( -11.495 -12.851 12.851) 21.504 17.812 ( -16.423 -0.188 0.188) 16.426 18.308 ( 6.672 0.451 -0.451) 6.702 18.709 ( -1.059 3.245 -3.245) 4.709 18.731 ( -0.432 2.246 -2.246) 3.206 18.922 ( 4.211 -1.224 1.224) 4.553 19.534 ( -2.096 3.204 -3.204) 4.993 19.544 ( -4.552 3.669 -3.669) 6.902 ======================= Grid point 332 (44/56) ======================= q-point: (-0.45 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( 20.055 14.526 -0.000) 24.763 2.735 ( 6.213 15.132 -0.000) 16.358 3.900 ( 28.041 -13.306 -0.000) 31.038 4.420 ( -9.171 22.936 0.000) 24.701 5.015 ( 15.016 -9.522 -0.000) 17.781 5.229 ( 6.165 14.616 -0.000) 15.863 5.558 ( 16.223 -7.782 -0.000) 17.993 5.833 ( -3.054 11.934 0.000) 12.318 6.248 ( 12.327 -14.407 -0.000) 18.961 6.649 ( -17.328 15.092 0.000) 22.979 6.829 ( -0.488 -8.292 -0.000) 8.306 6.909 ( -6.475 -0.920 0.000) 6.540 7.662 ( 18.045 -11.523 -0.000) 21.411 8.062 ( -9.875 10.259 0.000) 14.240 8.270 ( -5.395 -3.616 0.000) 6.495 8.354 ( -10.684 1.565 0.000) 10.798 9.099 ( 0.693 -4.297 -0.000) 4.353 9.163 ( -3.293 0.366 0.000) 3.313 10.785 ( 7.873 6.598 -0.000) 10.272 10.837 ( 5.533 11.567 -0.000) 12.822 10.996 ( -1.878 -4.305 0.000) 4.696 11.073 ( -6.603 1.655 0.000) 6.807 11.372 ( 7.449 2.740 -0.000) 7.937 11.465 ( 0.170 8.515 0.000) 8.517 12.320 ( 14.244 1.002 -0.000) 14.279 12.418 ( 6.548 8.916 -0.000) 11.062 13.286 ( 21.995 -14.674 -0.000) 26.440 13.714 ( -10.892 12.678 0.000) 16.714 13.850 ( -1.621 -3.479 0.000) 3.838 13.925 ( -7.000 1.388 0.000) 7.137 16.133 ( -1.492 -15.907 -0.000) 15.976 16.215 ( -7.142 -5.190 0.000) 8.829 16.490 ( 0.768 -4.044 -0.000) 4.116 16.624 ( -8.546 2.297 0.000) 8.849 17.382 ( -2.426 -19.953 -0.000) 20.100 17.608 ( -18.436 -2.333 0.000) 18.583 18.387 ( 9.354 1.234 -0.000) 9.435 18.507 ( -0.390 8.880 0.000) 8.888 18.797 ( 7.440 2.343 -0.000) 7.801 18.866 ( 4.218 8.134 -0.000) 9.163 19.435 ( -1.481 1.007 0.000) 1.791 19.444 ( -2.091 1.610 0.000) 2.639 ======================= Grid point 333 (45/56) ======================= q-point: (-0.36 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( 21.919 19.537 -8.735) 30.633 2.922 ( 8.454 11.208 -2.777) 14.310 3.757 ( 29.089 -10.789 4.698) 31.379 4.596 ( 7.789 -2.253 0.970) 8.166 4.916 ( 2.031 8.974 -2.098) 9.437 5.264 ( 11.571 -7.406 -5.987) 14.986 5.595 ( 8.635 11.158 5.558) 15.164 5.811 ( 5.315 4.089 -16.386) 17.705 6.214 ( 12.809 -0.565 4.495) 13.587 6.663 ( -5.921 -9.109 1.319) 10.944 6.791 ( -17.433 3.529 -1.562) 17.855 7.097 ( -1.126 7.702 15.192) 17.070 7.451 ( 13.129 -15.037 -4.404) 20.442 8.071 ( -7.327 -9.220 6.847) 13.622 8.250 ( -6.125 2.279 -3.651) 7.486 8.538 ( -7.203 16.607 2.773) 18.313 8.908 ( -5.380 -4.500 -12.282) 14.144 9.224 ( -2.239 -3.735 6.780) 8.058 10.858 ( 3.614 4.319 0.373) 5.644 10.919 ( 1.472 -1.193 -2.715) 3.311 10.970 ( -1.270 7.446 -3.110) 8.168 11.103 ( -6.361 1.520 0.834) 6.593 11.327 ( 5.460 9.156 -13.999) 17.596 11.646 ( 8.619 10.713 0.577) 13.762 12.303 ( 18.298 -3.300 0.924) 18.616 12.526 ( 8.392 5.231 -0.104) 9.890 13.120 ( 22.399 -10.733 3.095) 25.029 13.761 ( -4.262 -0.693 -1.078) 4.450 13.861 ( -5.972 4.381 -2.063) 7.688 13.954 ( -9.968 1.523 0.734) 10.110 15.960 ( 1.578 -15.213 8.035) 17.277 16.229 ( -5.839 0.942 5.082) 7.798 16.359 ( -4.805 -3.379 -7.941) 9.878 16.795 ( -6.155 1.003 17.111) 18.212 17.096 ( -1.934 -19.692 -1.422) 19.837 17.582 ( -18.607 -1.541 0.327) 18.673 18.405 ( 9.103 1.166 -0.154) 9.179 18.629 ( 1.377 7.907 0.154) 8.028 18.755 ( 5.052 0.665 -5.961) 7.842 18.988 ( 5.720 2.214 3.691) 7.159 19.429 ( -4.186 2.986 -3.880) 6.441 19.452 ( -2.628 3.679 -3.708) 5.847 ======================= Grid point 344 (46/56) ======================= q-point: (-0.45 0.55 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.843 ( 18.271 18.271 -5.664) 26.453 2.905 ( 14.541 14.541 -2.442) 20.708 4.275 ( 5.843 5.843 0.312) 8.270 4.312 ( 11.118 11.118 4.241) 16.285 4.994 ( 1.283 1.283 -16.651) 16.750 5.394 ( 5.857 5.857 9.738) 12.784 5.647 ( 1.899 1.899 -8.364) 8.784 5.755 ( 5.991 5.991 -6.403) 10.620 6.318 ( -1.947 -1.947 -5.765) 6.389 6.581 ( -2.035 -2.035 10.729) 11.108 6.685 ( -7.058 -7.058 -3.699) 10.645 7.047 ( 1.616 1.616 16.521) 16.678 7.789 ( 0.758 0.758 -7.830) 7.903 8.042 ( 0.380 0.380 1.862) 1.937 8.193 ( -2.421 -2.421 4.987) 6.049 8.290 ( -0.888 -0.888 5.140) 5.292 8.911 ( -5.293 -5.293 -15.285) 17.019 9.233 ( -2.818 -2.818 8.204) 9.121 10.876 ( 3.488 3.488 -0.944) 5.022 10.882 ( 3.816 3.816 -0.550) 5.425 10.968 ( 2.089 2.089 -2.473) 3.853 11.015 ( -2.886 -2.886 1.616) 4.389 11.305 ( 6.393 6.393 -16.604) 18.906 11.629 ( 11.854 11.854 2.959) 17.023 12.464 ( 8.684 8.684 -1.671) 12.394 12.535 ( 7.781 7.781 0.994) 11.049 13.539 ( 2.181 2.181 -0.229) 3.092 13.564 ( 2.528 2.528 0.995) 3.711 13.818 ( -4.065 -4.065 -0.461) 5.768 13.838 ( -3.639 -3.639 -1.020) 5.247 16.075 ( -6.876 -6.876 2.354) 10.006 16.177 ( -7.227 -7.227 6.332) 12.024 16.382 ( -6.246 -6.246 -2.856) 9.284 16.716 ( -1.099 -1.099 16.534) 16.607 17.284 ( -11.806 -11.806 -5.018) 17.434 17.397 ( -10.452 -10.452 3.385) 15.164 18.495 ( 5.863 5.863 -1.140) 8.369 18.551 ( 5.335 5.335 1.861) 7.770 18.799 ( 4.476 4.476 -7.713) 9.978 19.008 ( 5.569 5.569 6.444) 10.176 19.383 ( -0.311 -0.311 -4.565) 4.586 19.395 ( -0.800 -0.800 -4.042) 4.197 ======================= Grid point 346 (47/56) ======================= q-point: (-0.36 0.55 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.955 ( 18.744 13.957 -13.957) 27.220 2.980 ( 13.355 11.007 -11.007) 20.510 4.220 ( 25.936 -6.275 6.275) 27.412 4.691 ( -6.534 12.443 -12.443) 18.771 4.704 ( 3.400 5.023 -5.023) 7.876 5.470 ( 14.970 -4.289 4.289) 16.152 5.684 ( -2.100 1.177 -1.177) 2.680 5.691 ( 6.044 11.675 -11.675) 17.583 6.256 ( -0.908 4.757 -4.757) 6.788 6.608 ( -9.177 -8.097 8.097) 14.674 6.638 ( -10.117 -5.646 5.646) 12.888 7.255 ( 6.722 0.103 -0.103) 6.723 7.656 ( 10.907 -8.943 8.943) 16.701 8.011 ( -16.403 5.868 -5.868) 18.382 8.228 ( 11.976 -9.722 9.722) 18.233 8.502 ( -2.799 5.318 -5.318) 8.024 8.639 ( -11.476 4.472 -4.472) 13.103 9.271 ( -3.409 -5.304 5.304) 8.240 10.880 ( 0.621 0.453 -0.453) 0.892 10.900 ( -0.286 2.321 -2.321) 3.295 10.972 ( 4.769 -0.933 0.933) 4.948 11.045 ( -4.863 -0.874 0.874) 5.017 11.202 ( 10.039 17.123 -17.123) 26.214 11.742 ( 12.818 9.026 -9.026) 18.089 12.518 ( 13.146 2.136 -2.136) 13.489 12.598 ( 6.392 5.196 -5.196) 9.739 13.465 ( 17.332 -6.679 6.679) 19.738 13.709 ( -4.326 -0.080 0.080) 4.327 13.744 ( -5.604 3.302 -3.302) 7.294 13.804 ( -9.561 0.408 -0.408) 9.579 16.048 ( -3.000 -7.577 7.577) 11.128 16.161 ( -8.970 0.018 -0.018) 8.970 16.320 ( -6.066 -10.935 10.935) 16.611 16.919 ( -3.661 -8.736 8.736) 12.886 17.059 ( -6.107 -5.702 5.702) 10.115 17.362 ( -15.511 -3.875 3.875) 16.451 18.526 ( 9.363 1.265 -1.265) 9.533 18.624 ( 1.682 5.329 -5.329) 7.722 18.761 ( 5.366 3.596 -3.596) 7.392 19.112 ( 6.562 -0.739 0.739) 6.645 19.331 ( -1.510 2.914 -2.914) 4.388 19.355 ( -2.541 4.253 -4.253) 6.529 ======================= Grid point 445 (48/56) ======================= q-point: (-0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.062 ( 31.353 -0.000 -0.000) 31.353 3.062 ( 31.353 -0.000 -0.000) 31.353 3.132 ( -2.108 0.000 0.000) 2.108 3.908 ( 17.296 -0.000 -0.000) 17.296 5.009 ( 11.204 -0.000 -0.000) 11.204 5.009 ( 11.204 -0.000 -0.000) 11.204 5.505 ( 35.514 -0.000 -0.000) 35.514 6.199 ( -18.903 0.000 0.000) 18.903 6.248 ( 7.506 -0.000 -0.000) 7.506 6.248 ( 7.506 -0.000 -0.000) 7.506 6.518 ( 27.635 -0.000 -0.000) 27.635 7.437 ( -20.156 0.000 0.000) 20.156 7.437 ( -20.156 0.000 0.000) 20.156 8.052 ( -22.546 0.000 0.000) 22.546 8.244 ( 10.233 -0.000 -0.000) 10.233 9.003 ( -4.962 0.000 0.000) 4.962 9.003 ( -4.962 0.000 0.000) 4.962 9.041 ( -3.984 0.000 0.000) 3.984 10.918 ( -1.102 0.000 0.000) 1.102 10.918 ( -1.102 0.000 0.000) 1.102 11.213 ( -8.380 0.000 0.000) 8.380 11.213 ( -8.380 0.000 0.000) 8.380 11.587 ( 37.740 -0.000 -0.000) 37.740 11.733 ( 2.830 -0.000 -0.000) 2.830 11.733 ( 2.830 -0.000 -0.000) 2.830 12.467 ( 8.799 -0.000 -0.000) 8.799 12.640 ( 20.207 -0.000 -0.000) 20.207 13.839 ( -5.946 0.000 0.000) 5.946 14.040 ( -5.977 0.000 0.000) 5.977 14.040 ( -5.977 0.000 0.000) 5.977 15.514 ( 9.970 -0.000 -0.000) 9.970 16.523 ( 9.776 -0.000 -0.000) 9.776 16.523 ( 9.776 -0.000 -0.000) 9.776 16.565 ( -20.065 0.000 0.000) 20.065 16.692 ( -4.773 0.000 0.000) 4.773 17.809 ( -16.779 0.000 0.000) 16.779 18.315 ( 6.790 -0.000 -0.000) 6.790 18.763 ( -0.852 0.000 0.000) 0.852 18.763 ( -0.852 0.000 0.000) 0.852 18.895 ( 4.100 -0.000 -0.000) 4.100 19.578 ( -2.430 0.000 0.000) 2.430 19.595 ( -5.616 0.000 0.000) 5.616 ======================= Grid point 457 (49/56) ======================= q-point: (-0.36 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.111 ( 13.053 11.562 -0.000) 17.437 3.251 ( 26.800 25.541 -0.000) 37.022 3.565 ( 29.140 -10.370 -0.000) 30.930 4.337 ( 16.020 -23.507 -0.000) 28.447 5.057 ( 5.310 10.798 -0.000) 12.033 5.199 ( 7.578 -8.809 -0.000) 11.620 5.764 ( -0.165 18.068 0.000) 18.068 5.958 ( 7.613 -4.681 -0.000) 8.937 6.234 ( 6.481 10.402 -0.000) 12.256 6.464 ( -2.796 -16.258 0.000) 16.496 6.888 ( 10.487 1.237 -0.000) 10.560 7.111 ( -11.292 14.036 0.000) 18.014 7.315 ( 2.868 -11.775 -0.000) 12.120 7.863 ( -14.061 -10.993 0.000) 17.848 8.331 ( 3.969 3.978 -0.000) 5.620 8.746 ( -9.547 15.973 0.000) 18.609 8.950 ( -6.097 -4.976 0.000) 7.870 9.074 ( -6.176 -7.369 0.000) 9.615 10.888 ( -0.537 1.458 0.000) 1.554 10.908 ( -1.495 -1.595 0.000) 2.186 11.079 ( -5.734 4.354 0.000) 7.199 11.107 ( -7.128 0.238 0.000) 7.132 11.665 ( 15.089 16.365 -0.000) 22.260 11.753 ( 9.086 9.583 -0.000) 13.206 12.193 ( 25.788 -11.035 -0.000) 28.050 12.584 ( 10.254 2.619 -0.000) 10.583 12.967 ( 20.987 -6.980 -0.000) 22.118 13.757 ( -5.489 -0.261 0.000) 5.495 13.924 ( -8.179 2.342 0.000) 8.508 13.949 ( -9.147 -0.692 0.000) 9.173 15.708 ( 6.125 -10.832 -0.000) 12.444 16.268 ( -8.776 7.540 0.000) 11.570 16.486 ( -5.703 4.199 0.000) 7.082 16.606 ( -3.320 -2.389 0.000) 4.090 16.833 ( -1.749 -19.108 -0.000) 19.187 17.562 ( -19.845 -0.817 0.000) 19.861 18.420 ( 9.379 0.671 -0.000) 9.403 18.735 ( 3.455 7.097 -0.000) 7.893 18.800 ( 5.269 -0.937 -0.000) 5.351 18.965 ( 4.274 -1.084 -0.000) 4.409 19.489 ( -6.771 2.102 0.000) 7.089 19.519 ( -3.478 2.498 0.000) 4.283 ======================= Grid point 468 (50/56) ======================= q-point: (-0.45 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( 21.653 17.547 -0.000) 27.871 3.214 ( 22.172 26.812 -0.000) 34.792 4.120 ( 29.261 -11.764 -0.000) 31.537 4.597 ( -4.069 16.302 0.000) 16.802 5.054 ( 11.972 -10.589 -0.000) 15.983 5.337 ( -5.113 2.422 0.000) 5.658 5.629 ( 4.454 -5.901 -0.000) 7.393 5.898 ( -12.083 7.969 0.000) 14.474 6.320 ( 7.998 -5.997 -0.000) 9.996 6.504 ( -16.731 -7.311 0.000) 18.258 6.827 ( 6.319 10.262 -0.000) 12.052 6.874 ( 0.956 9.811 0.000) 9.858 7.750 ( 21.742 -15.621 -0.000) 26.772 7.964 ( 2.188 -11.407 -0.000) 11.615 8.217 ( -7.052 7.850 0.000) 10.552 8.346 ( -13.098 17.783 0.000) 22.086 8.987 ( -3.929 -9.303 0.000) 10.099 9.056 ( -8.450 -4.749 0.000) 9.693 10.886 ( 1.649 -0.375 -0.000) 1.691 10.924 ( -1.702 -2.202 0.000) 2.783 10.967 ( -1.366 2.710 0.000) 3.035 11.012 ( -5.585 0.823 0.000) 5.646 11.675 ( 17.700 15.048 -0.000) 23.232 11.722 ( 12.612 16.160 -0.000) 20.499 12.553 ( 17.130 1.405 -0.000) 17.187 12.647 ( 9.066 8.750 -0.000) 12.600 13.375 ( 17.564 -12.493 -0.000) 21.554 13.696 ( -7.858 2.796 0.000) 8.340 13.768 ( -7.283 -0.197 0.000) 7.285 13.817 ( -9.674 -0.875 0.000) 9.713 15.922 ( 0.920 -12.535 -0.000) 12.568 16.087 ( -8.497 3.349 0.000) 9.133 16.421 ( -1.677 -4.564 0.000) 4.862 16.528 ( -8.450 0.929 0.000) 8.501 17.067 ( -3.645 -20.831 0.000) 21.147 17.306 ( -20.978 -2.661 0.000) 21.146 18.545 ( 11.041 1.719 -0.000) 11.174 18.661 ( 3.248 10.502 -0.000) 10.993 18.914 ( 8.471 -0.856 -0.000) 8.514 19.001 ( 2.878 4.612 -0.000) 5.436 19.398 ( -3.635 -1.123 0.000) 3.805 19.432 ( -3.981 1.946 0.000) 4.432 ======================= Grid point 469 (51/56) ======================= q-point: (-0.36 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.288 ( 22.620 10.864 -10.864) 27.344 3.440 ( 24.190 20.522 -20.522) 37.781 4.024 ( 29.007 -7.603 7.603) 30.936 4.654 ( 14.460 -10.805 10.805) 21.038 5.037 ( -5.239 11.575 -11.575) 17.188 5.263 ( 5.828 -5.207 5.207) 9.392 5.664 ( -8.297 -1.151 1.151) 8.455 5.923 ( -6.103 6.750 -6.750) 11.330 6.339 ( -3.296 -5.405 5.405) 8.324 6.363 ( -15.281 -9.511 9.511) 20.357 6.776 ( 3.648 17.816 -17.816) 25.458 7.241 ( 9.264 -0.704 0.704) 9.317 7.471 ( 17.593 -5.163 5.163) 19.048 7.901 ( 7.102 -13.583 13.583) 20.480 8.254 ( -7.136 10.360 -10.360) 16.297 8.634 ( -6.591 4.630 -4.630) 9.290 8.739 ( -11.965 2.590 -2.590) 12.513 9.073 ( -7.334 -9.023 9.023) 14.718 10.881 ( -0.470 -0.139 0.139) 0.509 10.902 ( -0.133 -1.534 1.534) 2.174 10.986 ( -4.662 1.959 -1.959) 5.423 11.024 ( -5.991 -0.575 0.575) 6.046 11.705 ( 17.339 17.869 -17.869) 30.647 11.941 ( 15.658 5.286 -5.286) 17.352 12.541 ( 20.937 -1.206 1.206) 21.007 12.715 ( 10.823 3.087 -3.087) 11.670 13.277 ( 17.402 -6.536 6.536) 19.705 13.681 ( -5.659 -0.896 0.896) 5.799 13.793 ( -9.770 0.616 -0.616) 9.809 13.811 ( -11.952 -0.449 0.449) 11.969 15.829 ( 3.123 -7.569 7.569) 11.151 16.178 ( -4.930 0.058 -0.058) 4.931 16.271 ( -8.107 7.647 -7.647) 13.516 16.678 ( -5.917 -8.445 8.445) 13.328 16.836 ( -4.475 -10.238 10.238) 15.154 17.289 ( -21.286 -1.603 1.603) 21.407 18.557 ( 11.315 0.901 -0.901) 11.386 18.776 ( 4.381 5.530 -5.530) 8.965 18.847 ( 7.006 2.513 -2.513) 7.856 19.060 ( 5.584 -2.975 2.975) 6.992 19.383 ( -6.261 1.066 -1.066) 6.440 19.445 ( -4.845 2.268 -2.268) 5.810 ======================= Grid point 480 (52/56) ======================= q-point: (-0.45 0.55 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.404 ( 21.671 21.671 -12.269) 33.012 3.421 ( 23.354 23.354 -12.847) 35.438 4.456 ( 7.574 7.574 0.308) 10.715 4.624 ( 11.759 11.759 8.365) 18.615 4.970 ( -2.246 -2.246 -20.001) 20.251 5.421 ( -1.851 -1.851 16.200) 16.410 5.618 ( -3.969 -3.969 -1.259) 5.753 5.720 ( -8.765 -8.765 -1.664) 12.507 6.313 ( -11.416 -11.416 8.813) 18.393 6.361 ( -14.146 -14.146 8.263) 21.645 6.669 ( 16.564 16.564 -23.923) 33.481 7.278 ( 14.090 14.090 16.555) 25.906 7.806 ( 1.517 1.517 -10.983) 11.191 7.975 ( -1.988 -1.988 -12.855) 13.159 8.251 ( 3.309 3.309 15.943) 16.616 8.325 ( 2.633 2.633 10.115) 10.778 8.701 ( -10.181 -10.181 -17.526) 22.682 9.085 ( -8.110 -8.110 10.472) 15.531 10.891 ( -0.282 -0.282 -0.138) 0.422 10.910 ( -0.252 -0.252 -0.341) 0.493 10.946 ( -2.192 -2.192 1.339) 3.376 10.969 ( -2.336 -2.336 1.297) 3.549 11.700 ( 19.474 19.474 -19.885) 33.969 12.008 ( 14.835 14.835 -1.331) 21.022 12.719 ( 9.793 9.793 -2.939) 14.157 12.757 ( 8.427 8.427 -3.030) 12.297 13.566 ( -0.496 -0.496 2.628) 2.720 13.587 ( -1.197 -1.197 3.900) 4.251 13.680 ( -6.073 -6.073 0.847) 8.630 13.707 ( -6.240 -6.240 -0.376) 8.833 15.971 ( -0.164 -0.164 3.221) 3.230 16.034 ( -2.440 -2.440 6.158) 7.058 16.211 ( -6.085 -6.085 -10.822) 13.826 16.671 ( -2.050 -2.050 19.039) 19.259 16.952 ( -12.594 -12.594 -3.970) 18.248 17.090 ( -12.203 -12.203 6.259) 18.358 18.674 ( 7.173 7.173 -2.047) 10.348 18.714 ( 6.443 6.443 -1.196) 9.190 18.899 ( 3.005 3.005 -7.903) 8.973 19.131 ( 3.410 3.410 6.513) 8.104 19.351 ( -2.458 -2.458 -2.325) 4.182 19.355 ( -1.928 -1.928 -1.953) 3.354 ======================= Grid point 598 (53/56) ======================= q-point: (-0.36 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.478 ( 25.985 -0.000 -0.000) 25.985 3.881 ( 29.489 -0.000 -0.000) 29.489 3.881 ( 29.489 -0.000 -0.000) 29.489 4.319 ( 14.322 -0.000 -0.000) 14.322 5.215 ( 4.299 -0.000 -0.000) 4.299 5.215 ( 4.299 -0.000 -0.000) 4.299 5.661 ( -19.759 0.000 0.000) 19.759 6.068 ( -2.285 0.000 0.000) 2.285 6.194 ( -16.969 0.000 0.000) 16.969 6.194 ( -16.969 0.000 0.000) 16.969 7.230 ( 9.782 -0.000 -0.000) 9.782 7.230 ( 9.782 -0.000 -0.000) 9.782 7.288 ( 27.927 -0.000 -0.000) 27.927 7.641 ( -0.558 0.000 0.000) 0.558 8.431 ( 2.772 -0.000 -0.000) 2.772 8.774 ( -12.067 0.000 0.000) 12.067 8.774 ( -12.067 0.000 0.000) 12.067 8.844 ( -10.637 0.000 0.000) 10.637 10.879 ( -0.977 0.000 0.000) 0.977 10.879 ( -0.977 0.000 0.000) 0.977 11.016 ( -6.272 0.000 0.000) 6.272 11.016 ( -6.272 0.000 0.000) 6.272 12.015 ( 16.939 -0.000 -0.000) 16.939 12.015 ( 16.939 -0.000 -0.000) 16.939 12.480 ( 27.053 -0.000 -0.000) 27.053 12.757 ( 12.443 -0.000 -0.000) 12.443 13.174 ( 16.440 -0.000 -0.000) 16.440 13.672 ( -6.876 0.000 0.000) 6.876 13.798 ( -12.151 0.000 0.000) 12.151 13.798 ( -12.151 0.000 0.000) 12.151 15.716 ( 5.864 -0.000 -0.000) 5.864 16.214 ( -4.475 0.000 0.000) 4.475 16.534 ( -6.668 0.000 0.000) 6.668 16.534 ( -6.668 0.000 0.000) 6.668 16.540 ( -6.165 0.000 0.000) 6.165 17.268 ( -22.312 0.000 0.000) 22.312 18.570 ( 11.840 -0.000 -0.000) 11.840 18.884 ( 8.009 -0.000 -0.000) 8.009 18.884 ( 8.009 -0.000 -0.000) 8.009 18.987 ( 2.390 -0.000 -0.000) 2.390 19.396 ( -8.313 0.000 0.000) 8.313 19.476 ( -5.479 0.000 0.000) 5.479 ======================= Grid point 611 (54/56) ======================= q-point: (-0.45 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.759 ( 32.324 16.349 -0.000) 36.224 3.931 ( 23.183 32.360 -0.000) 39.808 4.370 ( 29.672 -10.292 -0.000) 31.406 4.728 ( 10.091 -4.818 -0.000) 11.182 5.089 ( -0.308 5.754 0.000) 5.762 5.276 ( -2.951 -0.533 0.000) 2.999 5.502 ( -7.307 -7.970 0.000) 10.813 5.743 ( -23.947 7.129 0.000) 24.985 6.031 ( -20.742 -17.119 0.000) 26.894 6.076 ( -22.258 -15.172 0.000) 26.937 7.241 ( 19.827 19.175 -0.000) 27.583 7.258 ( 17.726 19.417 -0.000) 26.291 7.821 ( 21.086 -16.453 -0.000) 26.746 7.903 ( 15.706 -15.226 -0.000) 21.875 8.275 ( -8.373 14.949 0.000) 17.134 8.403 ( -15.351 17.909 0.000) 23.588 8.739 ( -9.151 -14.049 0.000) 16.766 8.806 ( -13.437 -9.949 0.000) 16.719 10.879 ( 0.133 -1.130 -0.000) 1.138 10.884 ( -0.250 -1.640 -0.000) 1.659 10.938 ( -4.097 0.230 0.000) 4.103 10.943 ( -4.567 -0.330 0.000) 4.579 12.156 ( 20.155 14.766 -0.000) 24.985 12.164 ( 19.034 14.276 -0.000) 23.793 12.812 ( 18.514 0.943 -0.000) 18.538 12.892 ( 11.498 6.517 -0.000) 13.216 13.405 ( 7.971 -8.996 -0.000) 12.019 13.587 ( -7.378 -3.003 0.000) 7.966 13.622 ( -13.844 -0.587 0.000) 13.856 13.635 ( -13.003 -3.173 0.000) 13.385 15.862 ( 9.454 -5.867 -0.000) 11.127 16.101 ( -4.584 12.024 0.000) 12.868 16.345 ( -2.384 -1.710 0.000) 2.934 16.425 ( -8.054 0.586 0.000) 8.076 16.714 ( -5.429 -21.786 0.000) 22.452 16.971 ( -23.302 -2.324 0.000) 23.418 18.731 ( 12.970 1.514 -0.000) 13.058 18.864 ( 4.090 11.525 -0.000) 12.229 19.005 ( 7.493 -1.557 -0.000) 7.653 19.069 ( 2.827 -0.277 -0.000) 2.841 19.306 ( -5.149 -3.502 0.000) 6.227 19.377 ( -7.329 1.058 0.000) 7.405 ======================= Grid point 623 (55/56) ======================= q-point: (-0.45 -0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.042 ( 20.822 20.822 -26.468) 39.594 4.042 ( 24.586 24.586 -18.939) 39.594 4.661 ( 5.497 5.497 -5.497) 9.521 4.930 ( 1.909 1.909 -12.413) 12.703 4.930 ( 8.912 8.912 1.593) 12.703 5.285 ( -9.595 -9.595 9.595) 16.619 5.475 ( -5.862 -5.862 4.781) 9.569 5.475 ( -5.141 -5.141 6.222) 9.569 5.886 ( -19.176 -19.176 15.845) 31.408 5.886 ( -16.955 -16.955 20.286) 31.408 7.238 ( 21.887 21.887 -21.887) 37.910 7.624 ( 7.415 7.415 -7.415) 12.843 7.960 ( 0.447 0.447 -17.847) 17.859 7.960 ( 12.047 12.047 5.352) 17.859 8.287 ( -5.486 -5.486 5.486) 9.503 8.395 ( -7.445 -7.445 -6.695) 12.477 8.395 ( 1.982 1.982 12.158) 12.477 8.798 ( -12.906 -12.906 12.906) 22.355 10.889 ( -1.038 -1.038 -0.516) 1.556 10.889 ( -0.002 -0.002 1.556) 1.556 10.902 ( -1.999 -1.999 0.385) 2.853 10.902 ( -0.923 -0.923 2.537) 2.853 12.234 ( 18.200 18.200 -18.200) 31.523 12.373 ( 11.071 11.071 -11.071) 19.176 12.974 ( 6.924 6.924 -9.224) 13.452 12.974 ( 8.457 8.457 -6.158) 13.452 13.491 ( -7.319 -7.319 7.319) 12.677 13.504 ( -6.299 -6.299 6.299) 10.911 13.510 ( -5.690 -5.690 2.199) 8.341 13.510 ( -3.363 -3.363 6.853) 8.341 16.063 ( 1.511 1.511 -1.511) 2.617 16.076 ( -0.451 -0.451 -11.596) 11.614 16.076 ( 7.580 7.580 4.467) 11.614 16.609 ( -12.354 -12.354 -1.279) 17.518 16.609 ( -3.265 -3.265 16.899) 17.518 16.749 ( -11.753 -11.753 11.753) 20.356 18.874 ( 4.446 4.446 -8.829) 10.840 18.874 ( 7.368 7.368 -2.985) 10.840 18.979 ( 3.559 3.559 -3.559) 6.165 19.178 ( -0.906 -0.906 0.906) 1.570 19.276 ( -3.831 -3.831 1.223) 5.554 19.276 ( -2.092 -2.092 4.700) 5.554 ======================= Grid point 755 (56/56) ======================= q-point: (-0.45 0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.394 ( 38.794 -0.000 -0.000) 38.794 4.664 ( 27.301 -0.000 -0.000) 27.301 4.664 ( 27.301 -0.000 -0.000) 27.301 4.715 ( 15.212 -0.000 -0.000) 15.212 5.155 ( -17.393 0.000 0.000) 17.393 5.278 ( 0.877 -0.000 -0.000) 0.877 5.278 ( 0.877 -0.000 -0.000) 0.877 5.442 ( -35.759 0.000 0.000) 35.759 5.541 ( -26.278 0.000 0.000) 26.278 5.541 ( -26.278 0.000 0.000) 26.278 7.700 ( 18.883 -0.000 -0.000) 18.883 7.700 ( 18.883 -0.000 -0.000) 18.883 7.946 ( 20.875 -0.000 -0.000) 20.875 7.997 ( 18.463 -0.000 -0.000) 18.463 8.366 ( -7.923 0.000 0.000) 7.923 8.370 ( -16.180 0.000 0.000) 16.180 8.370 ( -16.180 0.000 0.000) 16.180 8.467 ( -17.011 0.000 0.000) 17.011 10.872 ( 0.142 -0.000 -0.000) 0.142 10.872 ( 0.142 -0.000 -0.000) 0.142 10.891 ( -2.561 0.000 0.000) 2.561 10.891 ( -2.561 0.000 0.000) 2.561 12.541 ( 18.150 -0.000 -0.000) 18.150 12.541 ( 18.150 -0.000 -0.000) 18.150 13.067 ( 17.087 -0.000 -0.000) 17.087 13.115 ( 12.997 -0.000 -0.000) 12.997 13.367 ( -2.996 0.000 0.000) 2.996 13.401 ( -14.922 0.000 0.000) 14.922 13.401 ( -14.922 0.000 0.000) 14.922 13.439 ( -10.749 0.000 0.000) 10.749 16.016 ( 18.214 -0.000 -0.000) 18.214 16.239 ( 3.950 -0.000 -0.000) 3.950 16.336 ( -5.104 0.000 0.000) 5.104 16.336 ( -5.104 0.000 0.000) 5.104 16.374 ( -5.791 0.000 0.000) 5.791 16.626 ( -24.446 0.000 0.000) 24.446 18.927 ( 13.627 -0.000 -0.000) 13.627 19.051 ( 3.150 -0.000 -0.000) 3.150 19.075 ( 4.359 -0.000 -0.000) 4.359 19.075 ( 4.359 -0.000 -0.000) 4.359 19.184 ( -6.699 0.000 0.000) 6.699 19.262 ( -10.418 0.000 0.000) 10.418 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/55902 10.0 528.288 528.288 528.288 0.000 -0.000 -0.000 3/55902 20.0 374.237 374.237 374.237 0.000 -0.000 -0.000 3/55902 30.0 191.633 191.633 191.633 0.000 -0.000 -0.000 3/55902 40.0 119.803 119.803 119.803 0.000 -0.000 -0.000 3/55902 50.0 86.592 86.592 86.592 0.000 -0.000 -0.000 3/55902 60.0 67.109 67.109 67.109 0.000 -0.000 -0.000 3/55902 70.0 54.060 54.060 54.060 0.000 -0.000 -0.000 3/55902 80.0 44.701 44.701 44.701 0.000 -0.000 -0.000 3/55902 90.0 37.717 37.717 37.717 0.000 -0.000 -0.000 3/55902 100.0 32.362 32.362 32.362 0.000 -0.000 -0.000 3/55902 110.0 28.171 28.171 28.171 0.000 -0.000 -0.000 3/55902 120.0 24.834 24.834 24.834 0.000 -0.000 -0.000 3/55902 130.0 22.136 22.136 22.136 0.000 -0.000 -0.000 3/55902 140.0 19.924 19.924 19.924 0.000 -0.000 -0.000 3/55902 150.0 18.089 18.089 18.089 0.000 -0.000 -0.000 3/55902 160.0 16.547 16.547 16.547 0.000 -0.000 -0.000 3/55902 170.0 15.240 15.240 15.240 0.000 -0.000 -0.000 3/55902 180.0 14.119 14.119 14.119 0.000 -0.000 -0.000 3/55902 190.0 13.150 13.150 13.150 0.000 -0.000 -0.000 3/55902 200.0 12.305 12.305 12.305 0.000 -0.000 -0.000 3/55902 210.0 11.563 11.563 11.563 0.000 -0.000 -0.000 3/55902 220.0 10.906 10.906 10.906 0.000 -0.000 -0.000 3/55902 230.0 10.322 10.322 10.322 0.000 -0.000 -0.000 3/55902 240.0 9.798 9.798 9.798 0.000 -0.000 -0.000 3/55902 250.0 9.326 9.326 9.326 0.000 -0.000 -0.000 3/55902 260.0 8.899 8.899 8.899 0.000 -0.000 -0.000 3/55902 270.0 8.510 8.510 8.510 0.000 -0.000 -0.000 3/55902 280.0 8.156 8.156 8.156 0.000 -0.000 -0.000 3/55902 290.0 7.830 7.830 7.830 0.000 -0.000 -0.000 3/55902 300.0 7.531 7.531 7.531 0.000 -0.000 -0.000 3/55902 310.0 7.254 7.254 7.254 0.000 -0.000 -0.000 3/55902 320.0 6.998 6.998 6.998 0.000 -0.000 -0.000 3/55902 330.0 6.760 6.760 6.760 0.000 -0.000 -0.000 3/55902 340.0 6.538 6.538 6.538 0.000 -0.000 -0.000 3/55902 350.0 6.331 6.331 6.331 0.000 -0.000 -0.000 3/55902 360.0 6.137 6.137 6.137 0.000 -0.000 -0.000 3/55902 370.0 5.955 5.955 5.955 0.000 -0.000 -0.000 3/55902 380.0 5.784 5.784 5.784 0.000 -0.000 -0.000 3/55902 390.0 5.623 5.623 5.623 0.000 -0.000 -0.000 3/55902 400.0 5.470 5.470 5.470 0.000 -0.000 -0.000 3/55902 410.0 5.326 5.326 5.326 0.000 -0.000 -0.000 3/55902 420.0 5.190 5.190 5.190 0.000 -0.000 -0.000 3/55902 430.0 5.061 5.061 5.061 0.000 -0.000 -0.000 3/55902 440.0 4.938 4.938 4.938 0.000 -0.000 -0.000 3/55902 450.0 4.821 4.821 4.821 0.000 -0.000 -0.000 3/55902 460.0 4.710 4.710 4.710 0.000 -0.000 -0.000 3/55902 470.0 4.604 4.604 4.604 0.000 -0.000 -0.000 3/55902 480.0 4.503 4.503 4.503 0.000 -0.000 -0.000 3/55902 490.0 4.406 4.406 4.406 0.000 -0.000 -0.000 3/55902 500.0 4.313 4.313 4.313 0.000 -0.000 -0.000 3/55902 510.0 4.225 4.225 4.225 0.000 -0.000 -0.000 3/55902 520.0 4.140 4.140 4.140 0.000 -0.000 -0.000 3/55902 530.0 4.058 4.058 4.058 0.000 -0.000 -0.000 3/55902 540.0 3.980 3.980 3.980 0.000 -0.000 -0.000 3/55902 550.0 3.904 3.904 3.904 0.000 -0.000 -0.000 3/55902 560.0 3.832 3.832 3.832 0.000 -0.000 -0.000 3/55902 570.0 3.762 3.762 3.762 0.000 -0.000 -0.000 3/55902 580.0 3.695 3.695 3.695 0.000 -0.000 -0.000 3/55902 590.0 3.630 3.630 3.630 0.000 -0.000 -0.000 3/55902 600.0 3.567 3.567 3.567 0.000 -0.000 -0.000 3/55902 610.0 3.507 3.507 3.507 0.000 -0.000 -0.000 3/55902 620.0 3.449 3.449 3.449 0.000 -0.000 -0.000 3/55902 630.0 3.392 3.392 3.392 0.000 -0.000 -0.000 3/55902 640.0 3.338 3.338 3.338 0.000 -0.000 -0.000 3/55902 650.0 3.285 3.285 3.285 0.000 -0.000 -0.000 3/55902 660.0 3.234 3.234 3.234 0.000 -0.000 -0.000 3/55902 670.0 3.184 3.184 3.184 0.000 -0.000 -0.000 3/55902 680.0 3.136 3.136 3.136 0.000 -0.000 -0.000 3/55902 690.0 3.090 3.090 3.090 0.000 -0.000 -0.000 3/55902 700.0 3.045 3.045 3.045 0.000 -0.000 -0.000 3/55902 710.0 3.001 3.001 3.001 0.000 -0.000 -0.000 3/55902 720.0 2.958 2.958 2.958 0.000 -0.000 -0.000 3/55902 730.0 2.917 2.917 2.917 0.000 -0.000 -0.000 3/55902 740.0 2.877 2.877 2.877 0.000 -0.000 -0.000 3/55902 750.0 2.838 2.838 2.838 0.000 -0.000 -0.000 3/55902 760.0 2.800 2.800 2.800 0.000 -0.000 -0.000 3/55902 770.0 2.763 2.763 2.763 0.000 -0.000 -0.000 3/55902 780.0 2.727 2.727 2.727 0.000 -0.000 -0.000 3/55902 790.0 2.691 2.691 2.691 0.000 -0.000 -0.000 3/55902 800.0 2.657 2.657 2.657 0.000 -0.000 -0.000 3/55902 810.0 2.624 2.624 2.624 0.000 -0.000 -0.000 3/55902 820.0 2.591 2.591 2.591 0.000 -0.000 -0.000 3/55902 830.0 2.560 2.560 2.560 0.000 -0.000 -0.000 3/55902 840.0 2.529 2.529 2.529 0.000 -0.000 -0.000 3/55902 850.0 2.499 2.499 2.499 0.000 -0.000 -0.000 3/55902 860.0 2.469 2.469 2.469 0.000 -0.000 -0.000 3/55902 870.0 2.440 2.440 2.440 0.000 -0.000 -0.000 3/55902 880.0 2.412 2.412 2.412 0.000 -0.000 -0.000 3/55902 890.0 2.385 2.385 2.385 0.000 -0.000 -0.000 3/55902 900.0 2.358 2.358 2.358 0.000 -0.000 -0.000 3/55902 910.0 2.332 2.332 2.332 0.000 -0.000 -0.000 3/55902 920.0 2.306 2.306 2.306 0.000 -0.000 -0.000 3/55902 930.0 2.281 2.281 2.281 0.000 -0.000 -0.000 3/55902 940.0 2.257 2.257 2.257 0.000 -0.000 -0.000 3/55902 950.0 2.233 2.233 2.233 0.000 -0.000 -0.000 3/55902 960.0 2.209 2.209 2.209 0.000 -0.000 -0.000 3/55902 970.0 2.186 2.186 2.186 0.000 -0.000 -0.000 3/55902 980.0 2.164 2.164 2.164 0.000 -0.000 -0.000 3/55902 990.0 2.142 2.142 2.142 0.000 -0.000 -0.000 3/55902 1000.0 2.120 2.120 2.120 0.000 -0.000 -0.000 3/55902 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:55:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|