----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:04:49]------------------------- Compiled with OpenMP support (max 128 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.292265785000001 3.292265785000001 2.893611795000000 b 3.292265785000001 -3.292265785000001 2.893611795000000 c 3.292265785000001 3.292265785000001 -2.893611795000000 Atomic positions (fractional): *1 O 0.23911635891889 0.91998402954917 0.31913232936972 15.999 2 O 0.66998402954917 0.48911635891889 0.81913232936972 15.999 3 O 0.66998402954917 0.85085170017945 0.18086767063028 15.999 4 O 0.60085170017945 0.91998402954917 0.68086767063028 15.999 5 O 0.08001597045083 0.76088364108111 0.68086767063028 15.999 6 O 0.51088364108111 0.33001597045083 0.18086767063028 15.999 7 O 0.14914829982055 0.33001597045083 0.81913232936972 15.999 8 O 0.08001597045083 0.39914829982055 0.31913232936972 15.999 *9 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 10 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 *11 Sc 0.75000000000000 0.25000000000000 0.50000000000000 44.956 12 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.584531570000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.584531570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.787223590000000 Atomic positions (fractional): *1 O 0.00000000000000 0.31913232936972 0.91998402954917 15.999 > 1 2 O 0.31913232936972 0.50000000000000 0.16998402954917 15.999 > 2 3 O 0.18086767063028 0.00000000000000 0.66998402954917 15.999 > 3 4 O 0.00000000000000 0.68086767063028 0.91998402954917 15.999 > 4 5 O 0.18086767063028 0.50000000000000 0.58001597045083 15.999 > 5 6 O 0.00000000000000 0.18086767063028 0.33001597045083 15.999 > 6 7 O 0.50000000000000 0.31913232936972 0.83001597045083 15.999 > 7 8 O 0.81913232936972 0.50000000000000 0.58001597045083 15.999 > 8 9 O 0.50000000000000 0.81913232936972 0.41998402954917 15.999 > 1 10 O 0.81913232936972 0.00000000000000 0.66998402954917 15.999 > 2 11 O 0.68086767063028 0.50000000000000 0.16998402954917 15.999 > 3 12 O 0.50000000000000 0.18086767063028 0.41998402954917 15.999 > 4 13 O 0.68086767063028 0.00000000000000 0.08001597045083 15.999 > 5 14 O 0.50000000000000 0.68086767063028 0.83001597045083 15.999 > 6 15 O 0.00000000000000 0.81913232936972 0.33001597045083 15.999 > 7 16 O 0.31913232936972 0.00000000000000 0.08001597045083 15.999 > 8 *17 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 9 18 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 10 19 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 9 20 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 10 *21 Sc 0.50000000000000 0.00000000000000 0.75000000000000 44.956 > 11 22 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 12 23 Sc 0.00000000000000 0.50000000000000 0.25000000000000 44.956 > 11 24 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 6.584531570000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.584531570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.574447180000000 Atomic positions (fractional): *1 O 0.00000000000000 0.31913232936972 0.45999201477459 15.999 > 1 2 O 0.00000000000000 0.31913232936972 0.95999201477459 15.999 > 1 3 O 0.31913232936972 0.50000000000000 0.08499201477459 15.999 > 2 4 O 0.31913232936972 0.50000000000000 0.58499201477459 15.999 > 2 5 O 0.18086767063028 0.00000000000000 0.33499201477459 15.999 > 3 6 O 0.18086767063028 0.00000000000000 0.83499201477459 15.999 > 3 7 O 0.00000000000000 0.68086767063028 0.45999201477459 15.999 > 4 8 O 0.00000000000000 0.68086767063028 0.95999201477459 15.999 > 4 9 O 0.18086767063028 0.50000000000000 0.29000798522541 15.999 > 5 10 O 0.18086767063028 0.50000000000000 0.79000798522541 15.999 > 5 11 O 0.00000000000000 0.18086767063028 0.16500798522541 15.999 > 6 12 O 0.00000000000000 0.18086767063028 0.66500798522541 15.999 > 6 13 O 0.50000000000000 0.31913232936972 0.41500798522541 15.999 > 7 14 O 0.50000000000000 0.31913232936972 0.91500798522541 15.999 > 7 15 O 0.81913232936972 0.50000000000000 0.29000798522541 15.999 > 8 16 O 0.81913232936972 0.50000000000000 0.79000798522541 15.999 > 8 17 O 0.50000000000000 0.81913232936972 0.20999201477459 15.999 > 1 18 O 0.50000000000000 0.81913232936972 0.70999201477459 15.999 > 1 19 O 0.81913232936972 0.00000000000000 0.33499201477459 15.999 > 2 20 O 0.81913232936972 0.00000000000000 0.83499201477459 15.999 > 2 21 O 0.68086767063028 0.50000000000000 0.08499201477459 15.999 > 3 22 O 0.68086767063028 0.50000000000000 0.58499201477459 15.999 > 3 23 O 0.50000000000000 0.18086767063028 0.20999201477459 15.999 > 4 24 O 0.50000000000000 0.18086767063028 0.70999201477459 15.999 > 4 25 O 0.68086767063028 0.00000000000000 0.04000798522541 15.999 > 5 26 O 0.68086767063028 0.00000000000000 0.54000798522541 15.999 > 5 27 O 0.50000000000000 0.68086767063028 0.41500798522541 15.999 > 6 28 O 0.50000000000000 0.68086767063028 0.91500798522541 15.999 > 6 29 O 0.00000000000000 0.81913232936972 0.16500798522541 15.999 > 7 30 O 0.00000000000000 0.81913232936972 0.66500798522541 15.999 > 7 31 O 0.31913232936972 0.00000000000000 0.04000798522541 15.999 > 8 32 O 0.31913232936972 0.00000000000000 0.54000798522541 15.999 > 8 *33 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 9 34 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 9 35 P 0.00000000000000 0.50000000000000 0.37500000000000 30.974 > 10 36 P 0.00000000000000 0.50000000000000 0.87500000000000 30.974 > 10 37 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 9 38 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 9 39 P 0.50000000000000 0.00000000000000 0.12500000000000 30.974 > 10 40 P 0.50000000000000 0.00000000000000 0.62500000000000 30.974 > 10 *41 Sc 0.50000000000000 0.00000000000000 0.37500000000000 44.956 > 11 42 Sc 0.50000000000000 0.00000000000000 0.87500000000000 44.956 > 11 43 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 12 44 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 12 45 Sc 0.00000000000000 0.50000000000000 0.12500000000000 44.956 > 11 46 Sc 0.00000000000000 0.50000000000000 0.62500000000000 44.956 > 11 47 Sc 0.50000000000000 0.50000000000000 0.25000000000000 44.956 > 12 48 Sc 0.50000000000000 0.50000000000000 0.75000000000000 44.956 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6534236 0.0000000 0.0000000 0.0000000 3.6534236 0.0000000 0.0000000 0.0000000 4.2061876 -------------------------- Born effective charges -------------------------- 1 O -1.0378955 0.0000000 0.0000000 0.0000000 -2.6615711 0.5678476 0.0000000 0.4327655 -2.2127167 2 O -2.6615711 0.0000000 0.5678476 0.0000000 -1.0378955 0.0000000 0.4327655 0.0000000 -2.2127167 3 O -2.6615711 0.0000000 -0.5678476 0.0000000 -1.0378955 0.0000000 -0.4327655 0.0000000 -2.2127167 4 O -1.0378955 0.0000000 0.0000000 0.0000000 -2.6615711 -0.5678476 0.0000000 -0.4327655 -2.2127167 5 O -2.6615711 0.0000000 0.5678476 0.0000000 -1.0378955 0.0000000 0.4327655 0.0000000 -2.2127167 6 O -1.0378955 0.0000000 0.0000000 0.0000000 -2.6615711 0.5678476 0.0000000 0.4327655 -2.2127167 7 O -1.0378955 0.0000000 0.0000000 0.0000000 -2.6615711 -0.5678476 0.0000000 -0.4327655 -2.2127167 8 O -2.6615711 0.0000000 -0.5678476 0.0000000 -1.0378955 0.0000000 -0.4327655 0.0000000 -2.2127167 9 P 3.4332534 0.0000000 0.0000000 0.0000000 3.4332534 0.0000000 0.0000000 0.0000000 4.7282429 10 P 3.4332534 0.0000000 0.0000000 0.0000000 3.4332534 0.0000000 0.0000000 0.0000000 4.7282429 11 Sc 3.9656797 0.0000000 0.0000000 0.0000000 3.9656797 0.0000000 0.0000000 0.0000000 4.1226238 12 Sc 3.9656797 0.0000000 0.0000000 0.0000000 3.9656797 0.0000000 0.0000000 0.0000000 4.1226238 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 3276/3276 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 217 Number of blocks in projector: 225 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 6 Use standard eigh solver. Tree of FC basis block matrices: - (217, 208), data: False |-- (6, 6), data: True |-- (6, 6), data: True |-- (51, 48), data: True |-- (64, 62), data: True |-- (90, 86), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.051 Solver_block: 160 / 160 - Time: 0.032 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.085 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 144/144 Permutation basis: 3276/3276 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 217 Number of blocks in projector: 225 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 6 Use standard eigh solver. Tree of FC basis block matrices: - (217, 208), data: False |-- (6, 6), data: True |-- (6, 6), data: True |-- (51, 48), data: True |-- (64, 62), data: True |-- (90, 86), 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 20:04:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:04:52]------------------------- Compiled with OpenMP support (max 128 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.292265785000001 3.292265785000001 2.893611795000000 b 3.292265785000001 -3.292265785000001 2.893611795000000 c 3.292265785000001 3.292265785000001 -2.893611795000000 Atomic positions (fractional): 1 O 0.23911635891889 0.91998402954917 0.31913232936972 15.999 2 O 0.66998402954917 0.48911635891889 0.81913232936972 15.999 3 O 0.66998402954917 0.85085170017945 0.18086767063028 15.999 4 O 0.60085170017945 0.91998402954917 0.68086767063028 15.999 5 O 0.08001597045083 0.76088364108111 0.68086767063028 15.999 6 O 0.51088364108111 0.33001597045083 0.18086767063028 15.999 7 O 0.14914829982055 0.33001597045083 0.81913232936972 15.999 8 O 0.08001597045083 0.39914829982055 0.31913232936972 15.999 9 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 10 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 11 Sc 0.75000000000000 0.25000000000000 0.50000000000000 44.956 12 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.584531570000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.584531570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.574447180000000 Atomic positions (fractional): 1 O 0.00000000000000 0.31913232936972 0.45999201477459 15.999 > 1 2 O 0.00000000000000 0.31913232936972 0.95999201477459 15.999 > 1 3 O 0.31913232936972 0.50000000000000 0.08499201477459 15.999 > 3 4 O 0.31913232936972 0.50000000000000 0.58499201477459 15.999 > 3 5 O 0.18086767063028 0.00000000000000 0.33499201477459 15.999 > 5 6 O 0.18086767063028 0.00000000000000 0.83499201477459 15.999 > 5 7 O 0.00000000000000 0.68086767063028 0.45999201477459 15.999 > 7 8 O 0.00000000000000 0.68086767063028 0.95999201477459 15.999 > 7 9 O 0.18086767063028 0.50000000000000 0.29000798522541 15.999 > 9 10 O 0.18086767063028 0.50000000000000 0.79000798522541 15.999 > 9 11 O 0.00000000000000 0.18086767063028 0.16500798522541 15.999 > 11 12 O 0.00000000000000 0.18086767063028 0.66500798522541 15.999 > 11 13 O 0.50000000000000 0.31913232936972 0.41500798522541 15.999 > 13 14 O 0.50000000000000 0.31913232936972 0.91500798522541 15.999 > 13 15 O 0.81913232936972 0.50000000000000 0.29000798522541 15.999 > 15 16 O 0.81913232936972 0.50000000000000 0.79000798522541 15.999 > 15 17 O 0.50000000000000 0.81913232936972 0.20999201477459 15.999 > 1 18 O 0.50000000000000 0.81913232936972 0.70999201477459 15.999 > 1 19 O 0.81913232936972 0.00000000000000 0.33499201477459 15.999 > 3 20 O 0.81913232936972 0.00000000000000 0.83499201477459 15.999 > 3 21 O 0.68086767063028 0.50000000000000 0.08499201477459 15.999 > 5 22 O 0.68086767063028 0.50000000000000 0.58499201477459 15.999 > 5 23 O 0.50000000000000 0.18086767063028 0.20999201477459 15.999 > 7 24 O 0.50000000000000 0.18086767063028 0.70999201477459 15.999 > 7 25 O 0.68086767063028 0.00000000000000 0.04000798522541 15.999 > 9 26 O 0.68086767063028 0.00000000000000 0.54000798522541 15.999 > 9 27 O 0.50000000000000 0.68086767063028 0.41500798522541 15.999 > 11 28 O 0.50000000000000 0.68086767063028 0.91500798522541 15.999 > 11 29 O 0.00000000000000 0.81913232936972 0.16500798522541 15.999 > 13 30 O 0.00000000000000 0.81913232936972 0.66500798522541 15.999 > 13 31 O 0.31913232936972 0.00000000000000 0.04000798522541 15.999 > 15 32 O 0.31913232936972 0.00000000000000 0.54000798522541 15.999 > 15 33 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 33 34 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 33 35 P 0.00000000000000 0.50000000000000 0.37500000000000 30.974 > 35 36 P 0.00000000000000 0.50000000000000 0.87500000000000 30.974 > 35 37 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 33 38 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 33 39 P 0.50000000000000 0.00000000000000 0.12500000000000 30.974 > 35 40 P 0.50000000000000 0.00000000000000 0.62500000000000 30.974 > 35 41 Sc 0.50000000000000 0.00000000000000 0.37500000000000 44.956 > 41 42 Sc 0.50000000000000 0.00000000000000 0.87500000000000 44.956 > 41 43 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 43 44 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 43 45 Sc 0.00000000000000 0.50000000000000 0.12500000000000 44.956 > 41 46 Sc 0.00000000000000 0.50000000000000 0.62500000000000 44.956 > 41 47 Sc 0.50000000000000 0.50000000000000 0.25000000000000 44.956 > 43 48 Sc 0.50000000000000 0.50000000000000 0.75000000000000 44.956 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6534236 0.0000000 0.0000000 0.0000000 3.6534236 0.0000000 0.0000000 0.0000000 4.2061876 -------------------------- Born effective charges -------------------------- 1 O -1.0378955 0.0000000 0.0000000 0.0000000 -2.6615711 0.5678476 0.0000000 0.4327655 -2.2127167 2 O -2.6615711 0.0000000 0.5678476 0.0000000 -1.0378955 0.0000000 0.4327655 0.0000000 -2.2127167 3 O -2.6615711 0.0000000 -0.5678476 0.0000000 -1.0378955 0.0000000 -0.4327655 0.0000000 -2.2127167 4 O -1.0378955 0.0000000 0.0000000 0.0000000 -2.6615711 -0.5678476 0.0000000 -0.4327655 -2.2127167 5 O -2.6615711 0.0000000 0.5678476 0.0000000 -1.0378955 0.0000000 0.4327655 0.0000000 -2.2127167 6 O -1.0378955 0.0000000 0.0000000 0.0000000 -2.6615711 0.5678476 0.0000000 0.4327655 -2.2127167 7 O -1.0378955 0.0000000 0.0000000 0.0000000 -2.6615711 -0.5678476 0.0000000 -0.4327655 -2.2127167 8 O -2.6615711 0.0000000 -0.5678476 0.0000000 -1.0378955 0.0000000 -0.4327655 0.0000000 -2.2127167 9 P 3.4332534 0.0000000 0.0000000 0.0000000 3.4332534 0.0000000 0.0000000 0.0000000 4.7282429 10 P 3.4332534 0.0000000 0.0000000 0.0000000 3.4332534 0.0000000 0.0000000 0.0000000 4.7282429 11 Sc 3.9656797 0.0000000 0.0000000 0.0000000 3.9656797 0.0000000 0.0000000 0.0000000 4.1226238 12 Sc 3.9656797 0.0000000 0.0000000 0.0000000 3.9656797 0.0000000 0.0000000 0.0000000 4.1226238 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000014 (yzy) -0.00000014 (yzy) -0.00000014 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 20:04:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:04:55]------------------------- Compiled with OpenMP support (max 128 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.292265785000001 3.292265785000001 2.893611795000000 b 3.292265785000001 -3.292265785000001 2.893611795000000 c 3.292265785000001 3.292265785000001 -2.893611795000000 Atomic positions (fractional): 1 O 0.23911635891889 0.91998402954917 0.31913232936972 15.999 2 O 0.66998402954917 0.48911635891889 0.81913232936972 15.999 3 O 0.66998402954917 0.85085170017945 0.18086767063028 15.999 4 O 0.60085170017945 0.91998402954917 0.68086767063028 15.999 5 O 0.08001597045083 0.76088364108111 0.68086767063028 15.999 6 O 0.51088364108111 0.33001597045083 0.18086767063028 15.999 7 O 0.14914829982055 0.33001597045083 0.81913232936972 15.999 8 O 0.08001597045083 0.39914829982055 0.31913232936972 15.999 9 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 10 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 11 Sc 0.75000000000000 0.25000000000000 0.50000000000000 44.956 12 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.584531570000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.584531570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.574447180000000 Atomic positions (fractional): 1 O 0.00000000000000 0.31913232936972 0.45999201477459 15.999 > 1 2 O 0.00000000000000 0.31913232936972 0.95999201477459 15.999 > 1 3 O 0.31913232936972 0.50000000000000 0.08499201477459 15.999 > 3 4 O 0.31913232936972 0.50000000000000 0.58499201477459 15.999 > 3 5 O 0.18086767063028 0.00000000000000 0.33499201477459 15.999 > 5 6 O 0.18086767063028 0.00000000000000 0.83499201477459 15.999 > 5 7 O 0.00000000000000 0.68086767063028 0.45999201477459 15.999 > 7 8 O 0.00000000000000 0.68086767063028 0.95999201477459 15.999 > 7 9 O 0.18086767063028 0.50000000000000 0.29000798522541 15.999 > 9 10 O 0.18086767063028 0.50000000000000 0.79000798522541 15.999 > 9 11 O 0.00000000000000 0.18086767063028 0.16500798522541 15.999 > 11 12 O 0.00000000000000 0.18086767063028 0.66500798522541 15.999 > 11 13 O 0.50000000000000 0.31913232936972 0.41500798522541 15.999 > 13 14 O 0.50000000000000 0.31913232936972 0.91500798522541 15.999 > 13 15 O 0.81913232936972 0.50000000000000 0.29000798522541 15.999 > 15 16 O 0.81913232936972 0.50000000000000 0.79000798522541 15.999 > 15 17 O 0.50000000000000 0.81913232936972 0.20999201477459 15.999 > 1 18 O 0.50000000000000 0.81913232936972 0.70999201477459 15.999 > 1 19 O 0.81913232936972 0.00000000000000 0.33499201477459 15.999 > 3 20 O 0.81913232936972 0.00000000000000 0.83499201477459 15.999 > 3 21 O 0.68086767063028 0.50000000000000 0.08499201477459 15.999 > 5 22 O 0.68086767063028 0.50000000000000 0.58499201477459 15.999 > 5 23 O 0.50000000000000 0.18086767063028 0.20999201477459 15.999 > 7 24 O 0.50000000000000 0.18086767063028 0.70999201477459 15.999 > 7 25 O 0.68086767063028 0.00000000000000 0.04000798522541 15.999 > 9 26 O 0.68086767063028 0.00000000000000 0.54000798522541 15.999 > 9 27 O 0.50000000000000 0.68086767063028 0.41500798522541 15.999 > 11 28 O 0.50000000000000 0.68086767063028 0.91500798522541 15.999 > 11 29 O 0.00000000000000 0.81913232936972 0.16500798522541 15.999 > 13 30 O 0.00000000000000 0.81913232936972 0.66500798522541 15.999 > 13 31 O 0.31913232936972 0.00000000000000 0.04000798522541 15.999 > 15 32 O 0.31913232936972 0.00000000000000 0.54000798522541 15.999 > 15 33 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 33 34 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 33 35 P 0.00000000000000 0.50000000000000 0.37500000000000 30.974 > 35 36 P 0.00000000000000 0.50000000000000 0.87500000000000 30.974 > 35 37 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 33 38 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 33 39 P 0.50000000000000 0.00000000000000 0.12500000000000 30.974 > 35 40 P 0.50000000000000 0.00000000000000 0.62500000000000 30.974 > 35 41 Sc 0.50000000000000 0.00000000000000 0.37500000000000 44.956 > 41 42 Sc 0.50000000000000 0.00000000000000 0.87500000000000 44.956 > 41 43 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 43 44 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 43 45 Sc 0.00000000000000 0.50000000000000 0.12500000000000 44.956 > 41 46 Sc 0.00000000000000 0.50000000000000 0.62500000000000 44.956 > 41 47 Sc 0.50000000000000 0.50000000000000 0.25000000000000 44.956 > 43 48 Sc 0.50000000000000 0.50000000000000 0.75000000000000 44.956 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6534236 0.0000000 0.0000000 0.0000000 3.6534236 0.0000000 0.0000000 0.0000000 4.2061876 -------------------------- Born effective charges -------------------------- 1 O -1.0378955 0.0000000 0.0000000 0.0000000 -2.6615711 0.5678476 0.0000000 0.4327655 -2.2127167 2 O -2.6615711 0.0000000 0.5678476 0.0000000 -1.0378955 0.0000000 0.4327655 0.0000000 -2.2127167 3 O -2.6615711 0.0000000 -0.5678476 0.0000000 -1.0378955 0.0000000 -0.4327655 0.0000000 -2.2127167 4 O -1.0378955 0.0000000 0.0000000 0.0000000 -2.6615711 -0.5678476 0.0000000 -0.4327655 -2.2127167 5 O -2.6615711 0.0000000 0.5678476 0.0000000 -1.0378955 0.0000000 0.4327655 0.0000000 -2.2127167 6 O -1.0378955 0.0000000 0.0000000 0.0000000 -2.6615711 0.5678476 0.0000000 0.4327655 -2.2127167 7 O -1.0378955 0.0000000 0.0000000 0.0000000 -2.6615711 -0.5678476 0.0000000 -0.4327655 -2.2127167 8 O -2.6615711 0.0000000 -0.5678476 0.0000000 -1.0378955 0.0000000 -0.4327655 0.0000000 -2.2127167 9 P 3.4332534 0.0000000 0.0000000 0.0000000 3.4332534 0.0000000 0.0000000 0.0000000 4.7282429 10 P 3.4332534 0.0000000 0.0000000 0.0000000 3.4332534 0.0000000 0.0000000 0.0000000 4.7282429 11 Sc 3.9656797 0.0000000 0.0000000 0.0000000 3.9656797 0.0000000 0.0000000 0.0000000 4.1226238 12 Sc 3.9656797 0.0000000 0.0000000 0.0000000 3.9656797 0.0000000 0.0000000 0.0000000 4.1226238 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000014 (yzy) -0.00000014 (yzy) -0.00000014 (yyz) 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 ... Generalized regular grid: [ 1 8 144 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 9 9 0 ] 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: 0.83, Number of G-points: 297, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/125) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 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 3.526 ( 0.000 -0.000 -0.000) 0.000 5.314 ( 0.000 -0.000 0.000) 0.000 5.314 ( 0.000 -0.000 0.000) 0.000 6.799 ( -0.000 0.000 0.000) 0.000 6.799 ( 0.000 0.000 0.000) 0.000 7.227 ( -0.000 0.000 0.000) 0.000 7.456 ( 0.000 0.000 -0.000) 0.000 8.158 ( 0.000 0.000 0.000) 0.000 8.158 ( 0.000 0.000 -0.000) 0.000 9.099 ( 0.000 0.000 0.000) 0.000 9.687 ( -0.000 0.000 0.000) 0.000 9.687 ( -0.000 0.000 0.000) 0.000 9.755 ( -0.000 0.000 0.000) 0.000 10.184 ( 0.000 -0.000 -0.000) 0.000 10.328 ( 0.000 -0.000 0.000) 0.000 10.328 ( 0.000 0.000 0.000) 0.000 12.285 ( 0.000 0.000 -0.000) 0.000 13.617 ( 0.000 0.000 0.000) 0.000 14.375 ( 0.000 0.000 -0.000) 0.000 14.375 ( 0.000 -0.000 0.000) 0.000 16.270 ( 0.000 0.000 0.000) 0.000 16.857 ( -0.000 0.000 0.000) 0.000 16.857 ( -0.000 0.000 0.000) 0.000 18.568 ( 0.000 0.000 -0.000) 0.000 19.084 ( -0.000 0.000 -0.000) 0.000 28.853 ( 0.000 0.000 -0.000) 0.000 28.853 ( -0.000 0.000 0.000) 0.000 29.015 ( 0.000 -0.000 0.000) 0.000 29.611 ( -0.000 0.000 0.000) 0.000 30.135 ( -0.000 0.000 0.000) 0.000 30.135 ( 0.000 -0.000 0.000) 0.000 31.363 ( -0.000 0.000 0.000) 0.000 31.638 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/125) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 38.143 38.143 0.000) 53.942 1.590 ( 41.298 41.298 0.000) 58.405 1.799 ( 46.674 46.674 0.000) 66.007 3.784 ( 12.792 12.792 0.000) 18.090 5.466 ( 7.721 7.721 0.000) 10.919 5.483 ( 8.429 8.429 0.000) 11.920 6.852 ( 2.966 2.966 0.000) 4.195 6.993 ( 10.085 10.085 0.000) 14.262 7.097 ( -6.590 -6.590 0.000) 9.320 7.413 ( -2.322 -2.322 0.000) 3.284 8.135 ( -1.668 -1.668 0.000) 2.359 9.044 ( -3.561 -3.561 0.000) 5.035 9.484 ( -7.762 -7.762 0.000) 10.978 9.521 ( -8.601 -8.601 0.000) 12.164 9.864 ( 1.875 1.875 0.000) 2.651 9.880 ( 3.639 3.639 0.000) 5.147 9.992 ( -7.720 -7.720 0.000) 10.917 10.369 ( 0.096 0.096 0.000) 0.136 11.943 ( -12.886 -12.886 0.000) 18.224 12.181 ( -5.407 -5.407 0.000) 7.647 13.799 ( 8.616 8.616 0.000) 12.185 14.415 ( 2.162 2.162 0.000) 3.058 15.051 ( 5.372 5.372 0.000) 7.598 16.157 ( -5.521 -5.521 0.000) 7.809 16.664 ( -9.471 -9.471 0.000) 13.394 16.867 ( -0.025 -0.025 0.000) 0.035 18.623 ( 2.412 2.412 0.000) 3.411 19.057 ( -1.361 -1.361 0.000) 1.925 28.851 ( -0.062 -0.062 0.000) 0.087 28.986 ( -1.218 -1.218 0.000) 1.723 29.570 ( -2.146 -2.146 0.000) 3.035 29.981 ( -7.215 -7.215 0.000) 10.204 30.251 ( 5.894 5.894 0.000) 8.336 31.489 ( 5.740 5.740 0.000) 8.118 31.691 ( 2.673 2.673 0.000) 3.780 32.878 ( -6.064 -6.064 0.000) 8.575 ======================= Grid point 2 (3/125) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.870 ( 35.093 35.093 0.000) 49.629 3.100 ( 37.516 37.516 0.000) 53.056 3.514 ( 43.194 43.194 0.000) 61.085 4.402 ( 18.304 18.304 0.000) 25.886 5.856 ( 11.929 11.929 0.000) 16.870 5.894 ( 12.282 12.282 0.000) 17.370 6.749 ( -11.505 -11.505 0.000) 16.271 7.038 ( 6.905 6.905 0.000) 9.765 7.267 ( -5.560 -5.560 0.000) 7.863 7.539 ( 18.136 18.136 0.000) 25.648 7.997 ( -5.775 -5.775 0.000) 8.167 8.789 ( -9.704 -9.704 0.000) 13.724 9.056 ( -15.331 -15.331 0.000) 21.681 9.118 ( -11.213 -11.213 0.000) 15.858 9.652 ( -10.173 -10.173 0.000) 14.386 10.014 ( 3.360 3.360 0.000) 4.752 10.040 ( 7.368 7.368 0.000) 10.420 10.320 ( -2.170 -2.170 0.000) 3.069 11.295 ( -20.458 -20.458 0.000) 28.932 11.886 ( -9.905 -9.905 0.000) 14.008 14.199 ( 11.769 11.769 0.000) 16.644 14.546 ( 4.858 4.858 0.000) 6.871 15.344 ( 9.793 9.793 0.000) 13.849 15.886 ( -8.405 -8.405 0.000) 11.887 16.204 ( -13.913 -13.913 0.000) 19.676 16.810 ( -3.363 -3.363 0.000) 4.756 18.716 ( 2.203 2.203 0.000) 3.115 18.988 ( -2.114 -2.114 0.000) 2.989 28.860 ( 0.761 0.761 0.000) 1.076 28.952 ( -0.247 -0.247 0.000) 0.349 29.453 ( -3.942 -3.942 0.000) 5.575 29.659 ( -9.059 -9.059 0.000) 12.812 30.561 ( 10.167 10.167 0.000) 14.379 31.728 ( 6.143 6.143 0.000) 8.687 31.820 ( 3.755 3.755 0.000) 5.311 32.550 ( -10.933 -10.933 0.000) 15.461 ======================= Grid point 3 (4/125) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.091 ( 28.177 28.177 0.000) 39.848 4.343 ( 25.846 25.846 0.000) 36.551 5.034 ( 35.974 35.974 0.000) 50.875 5.072 ( 15.979 15.979 0.000) 22.598 6.234 ( -15.534 -15.534 0.000) 21.968 6.267 ( 7.332 7.332 0.000) 10.369 6.356 ( 11.416 11.416 0.000) 16.144 7.000 ( -7.896 -7.896 0.000) 11.166 7.331 ( 6.942 6.942 0.000) 9.818 7.721 ( -7.877 -7.877 0.000) 11.140 8.208 ( 4.008 4.008 0.000) 5.668 8.362 ( -11.734 -11.734 0.000) 16.594 8.559 ( 3.737 3.737 0.000) 5.285 8.721 ( -7.292 -7.292 0.000) 10.313 9.213 ( -12.787 -12.787 0.000) 18.084 10.127 ( 2.448 2.448 0.000) 3.463 10.246 ( -1.502 -1.502 0.000) 2.124 10.256 ( -10.174 -10.174 0.000) 14.388 10.573 ( -3.296 -3.296 0.000) 4.661 11.450 ( -12.697 -12.697 0.000) 17.956 14.661 ( 12.281 12.281 0.000) 17.368 14.792 ( 8.162 8.162 0.000) 11.542 15.531 ( -10.221 -10.221 0.000) 14.455 15.662 ( -14.077 -14.077 0.000) 19.908 15.768 ( 12.086 12.086 0.000) 17.092 16.596 ( -7.926 -7.926 0.000) 11.209 18.784 ( 1.496 1.496 0.000) 2.116 18.907 ( -2.028 -2.028 0.000) 2.868 28.923 ( 2.720 2.720 0.000) 3.846 28.985 ( 2.095 2.095 0.000) 2.962 29.283 ( -4.805 -4.805 0.000) 6.795 29.331 ( -7.899 -7.899 0.000) 11.171 31.006 ( 13.031 13.031 0.000) 18.428 31.920 ( 3.691 3.691 0.000) 5.220 31.948 ( 2.615 2.615 0.000) 3.698 32.074 ( -13.787 -13.787 0.000) 19.498 ======================= Grid point 4 (5/125) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.810 ( -4.778 -4.778 0.000) 6.757 4.810 ( 4.778 4.778 0.000) 6.757 5.623 ( -14.994 -14.994 0.000) 21.204 5.623 ( 14.994 14.994 0.000) 21.204 6.117 ( -18.069 -18.069 0.000) 25.554 6.117 ( 18.069 18.069 0.000) 25.554 6.716 ( -7.491 -7.491 0.000) 10.594 6.716 ( 7.491 7.491 0.000) 10.594 7.490 ( -3.452 -3.452 0.000) 4.882 7.490 ( 3.452 3.452 0.000) 4.882 8.037 ( -2.357 -2.357 0.000) 3.334 8.037 ( 2.357 2.357 0.000) 3.334 8.758 ( -9.007 -9.007 0.000) 12.738 8.758 ( 9.007 9.007 0.000) 12.738 9.376 ( -25.829 -25.829 0.000) 36.528 9.376 ( 25.829 25.829 0.000) 36.528 10.197 ( -1.342 -1.342 0.000) 1.899 10.197 ( 1.342 1.342 0.000) 1.899 10.951 ( -13.142 -13.142 0.000) 18.585 10.951 ( 13.142 13.142 0.000) 18.585 15.116 ( -11.567 -11.567 0.000) 16.358 15.116 ( 11.567 11.567 0.000) 16.358 15.169 ( -11.622 -11.622 0.000) 16.436 15.169 ( 11.622 11.622 0.000) 16.436 16.223 ( -11.370 -11.370 0.000) 16.079 16.223 ( 11.370 11.370 0.000) 16.079 18.840 ( -1.543 -1.543 0.000) 2.182 18.840 ( 1.543 1.543 0.000) 2.182 29.076 ( -5.396 -5.396 0.000) 7.631 29.076 ( 5.396 5.396 0.000) 7.631 29.107 ( -4.157 -4.157 0.000) 5.878 29.107 ( 4.157 4.157 0.000) 5.878 31.532 ( -14.392 -14.392 0.000) 20.354 31.532 ( 14.392 14.392 0.000) 20.354 31.996 ( -0.272 -0.272 0.000) 0.384 31.996 ( 0.272 0.272 0.000) 0.384 ======================= Grid point 9 (6/125) ======================= q-point: ( 0.12 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 0.000 15.608 42.812) 45.569 1.490 ( 0.000 42.083 35.292) 54.923 2.526 ( 0.000 48.677 80.500) 94.073 3.715 ( 0.000 13.110 5.766) 14.322 5.323 ( -0.000 8.063 -7.332) 10.898 5.328 ( -0.000 8.207 -6.604) 10.534 6.594 ( -0.000 -0.321 -18.358) 18.361 6.795 ( -0.000 16.709 -16.068) 23.182 7.378 ( 0.000 -4.028 19.668) 20.077 7.459 ( 0.000 -2.061 2.374) 3.144 8.334 ( 0.000 -1.594 17.300) 17.373 8.631 ( -0.000 19.416 -15.444) 24.809 9.147 ( 0.000 2.747 2.344) 3.611 9.542 ( 0.000 -13.612 -1.559) 13.701 9.662 ( -0.000 -1.250 -1.185) 1.723 9.959 ( -0.000 -5.751 -12.421) 13.688 10.271 ( 0.000 -6.512 1.191) 6.620 10.350 ( 0.000 -0.121 2.059) 2.063 12.196 ( -0.000 -5.396 -3.751) 6.572 13.386 ( 0.000 -58.982 42.913) 72.940 13.632 ( -0.000 2.659 0.258) 2.671 14.441 ( 0.000 -0.337 7.074) 7.082 14.999 ( -0.000 11.320 -3.343) 11.803 16.104 ( -0.000 -5.665 -10.152) 11.626 16.799 ( -0.000 0.877 -6.732) 6.789 16.813 ( 0.000 -3.909 -1.173) 4.081 18.916 ( 0.000 -19.439 19.147) 27.286 19.193 ( 0.000 0.568 9.453) 9.470 28.882 ( 0.000 -0.877 3.706) 3.808 29.021 ( 0.000 -1.527 2.006) 2.521 29.449 ( -0.000 4.545 -16.568) 17.180 29.883 ( -0.000 46.921 -41.017) 62.322 30.096 ( -0.000 0.541 -4.003) 4.039 30.114 ( -0.000 1.120 -3.213) 3.402 31.615 ( -0.000 2.537 -4.700) 5.341 34.342 ( 0.000 -46.025 44.852) 64.265 ======================= Grid point 10 (7/125) ======================= q-point: ( 0.12 -0.01 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( 41.950 24.084 13.977) 50.351 2.601 ( 26.449 40.377 23.306) 53.601 3.746 ( 12.500 57.974 54.108) 80.280 4.160 ( 9.925 21.418 3.758) 23.903 5.563 ( 4.951 11.413 -9.991) 15.956 5.633 ( 8.256 13.496 -7.126) 17.352 6.714 ( 12.315 -1.596 -16.361) 20.540 7.081 ( -7.066 10.645 -0.959) 12.813 7.277 ( -0.111 5.315 10.679) 11.929 7.378 ( -2.610 -3.844 2.885) 5.469 8.270 ( -2.099 -3.908 17.044) 17.612 8.817 ( -5.697 1.147 -15.198) 16.272 9.144 ( -1.356 -21.889 2.238) 22.045 9.342 ( 4.734 4.233 -9.070) 11.072 9.532 ( -7.015 -0.790 -3.222) 7.760 9.771 ( -2.281 -11.040 -2.362) 11.518 10.158 ( -0.600 -3.153 -0.703) 3.286 10.300 ( -3.956 -0.270 -2.877) 4.899 11.997 ( -5.138 -10.185 -3.402) 11.904 12.243 ( -11.444 -40.353 47.992) 63.739 13.906 ( 7.041 12.728 -9.028) 17.120 14.491 ( 5.344 0.105 6.009) 8.042 15.228 ( -1.104 14.874 -3.787) 15.388 15.906 ( -3.162 -11.055 -7.633) 13.802 16.559 ( -6.786 -13.929 8.820) 17.828 16.800 ( -2.372 0.488 -6.588) 7.019 18.748 ( 0.142 -0.581 6.853) 6.879 19.147 ( -4.905 0.547 8.973) 10.240 28.824 ( -2.327 -1.570 -0.740) 2.903 29.028 ( 2.930 -1.152 6.066) 6.834 29.372 ( -3.445 -5.165 -11.347) 12.935 29.903 ( -7.486 -5.077 4.001) 9.891 30.302 ( 10.979 3.683 -4.534) 12.436 30.773 ( 10.777 22.404 -51.006) 56.742 31.709 ( 4.266 2.871 -3.078) 5.993 33.529 ( -14.832 -19.437 44.749) 50.993 ======================= Grid point 11 (8/125) ======================= q-point: ( 0.12 -0.01 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.335 ( 43.283 25.394 -1.870) 50.218 3.856 ( 31.701 30.444 17.320) 47.242 4.799 ( 11.734 21.244 0.661) 24.278 5.034 ( 14.519 47.781 39.383) 63.599 5.842 ( 4.356 4.662 -16.815) 17.985 6.093 ( 10.822 14.270 -7.034) 19.241 6.806 ( -5.990 -6.197 18.507) 20.416 7.031 ( 12.634 -0.832 -8.053) 15.006 7.198 ( -5.742 -4.596 5.061) 8.928 7.620 ( -2.026 14.343 -12.477) 19.118 8.157 ( 2.177 -4.332 11.667) 12.634 8.582 ( -11.761 -5.490 -2.762) 13.270 8.660 ( 0.943 -20.275 8.074) 21.843 9.114 ( -20.509 -1.242 4.272) 20.986 9.442 ( -6.205 -14.746 1.504) 16.069 9.681 ( 3.751 2.750 -18.758) 19.326 10.171 ( 4.805 0.380 -2.816) 5.582 10.263 ( -0.366 4.094 -2.623) 4.876 11.353 ( -11.571 -30.725 37.609) 49.924 11.631 ( -9.088 -13.519 -2.785) 16.526 14.305 ( 10.908 9.897 -8.479) 16.995 14.659 ( 7.853 4.589 1.631) 9.240 15.495 ( 0.247 7.882 -7.225) 10.695 15.604 ( -3.008 -10.271 -4.858) 11.753 16.146 ( -9.754 -9.089 13.163) 18.735 16.698 ( -7.615 -1.628 -5.220) 9.375 18.787 ( 1.161 2.009 2.856) 3.680 19.048 ( -5.164 -0.505 7.740) 9.319 28.771 ( -0.496 -0.513 -5.546) 5.591 29.085 ( 3.845 -0.461 7.129) 8.113 29.173 ( -5.513 -4.873 -10.287) 12.647 29.656 ( -6.481 -6.398 9.293) 13.012 30.627 ( 14.389 4.309 -8.699) 17.358 31.198 ( 4.131 9.104 -39.842) 41.077 31.865 ( 7.829 0.716 0.815) 7.903 32.984 ( -17.130 -7.124 34.510) 39.181 ======================= Grid point 12 (9/125) ======================= q-point: ( 0.12 -0.01 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.493 ( 28.713 19.498 -4.228) 34.964 4.787 ( 13.789 14.529 9.066) 21.987 5.272 ( 7.759 2.845 -5.674) 10.024 5.732 ( -5.381 -2.471 -6.897) 9.090 6.050 ( 10.283 23.493 19.186) 32.028 6.509 ( 2.374 -4.052 18.430) 19.019 6.554 ( 2.377 2.097 -0.860) 3.285 7.005 ( -6.730 -2.489 12.814) 14.687 7.229 ( 10.386 -7.772 -11.502) 17.337 7.600 ( -9.148 4.174 0.121) 10.056 8.047 ( 4.159 -8.870 -1.476) 9.907 8.250 ( -10.485 -1.926 4.307) 11.497 8.745 ( -9.566 -1.891 1.835) 9.923 8.859 ( 7.238 12.829 -0.702) 14.746 9.057 ( -1.652 -4.037 8.798) 9.820 9.535 ( -11.704 -10.804 -15.473) 22.206 10.273 ( 5.220 1.376 5.269) 7.544 10.441 ( 0.915 -0.370 10.260) 10.307 10.811 ( 3.615 -5.070 14.270) 15.570 11.168 ( -10.579 -14.395 -1.475) 17.925 14.655 ( 13.225 1.399 -8.147) 15.596 14.925 ( 2.684 8.552 -10.523) 13.822 15.257 ( 3.038 -14.501 6.551) 16.200 15.506 ( -9.039 -3.788 -1.949) 9.992 16.107 ( 2.055 11.680 3.780) 12.447 16.455 ( -13.062 -2.383 -1.257) 13.336 18.851 ( 1.319 2.161 3.285) 4.148 18.946 ( -4.187 -0.486 5.991) 7.326 28.800 ( 2.620 1.496 -9.442) 9.913 28.948 ( -4.661 -4.704 -11.882) 13.602 29.226 ( 5.283 3.176 11.449) 13.003 29.424 ( -5.141 -6.200 11.547) 14.079 30.954 ( 13.806 -0.874 -18.902) 23.424 31.307 ( -2.879 2.456 -28.140) 28.393 32.004 ( 11.404 -6.386 8.646) 15.671 32.628 ( -18.405 6.949 25.697) 32.363 ======================= Grid point 17 (10/125) ======================= q-point: ( 0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( 0.000 14.550 39.652) 42.237 2.924 ( 0.000 37.949 33.672) 50.734 4.183 ( 0.000 19.865 8.345) 21.546 4.855 ( 0.000 40.613 66.856) 78.225 5.310 ( -0.000 9.419 -12.645) 15.767 5.389 ( -0.000 12.133 -2.496) 12.387 6.184 ( -0.000 -0.340 -21.583) 21.586 6.862 ( -0.000 28.304 -20.687) 35.058 7.468 ( 0.000 -3.412 4.007) 5.262 7.804 ( 0.000 -4.534 32.119) 32.438 8.640 ( -0.000 -3.864 -2.275) 4.484 8.655 ( 0.000 -1.470 16.824) 16.888 9.171 ( 0.000 -19.800 0.580) 19.809 9.300 ( 0.000 5.667 5.474) 7.879 9.592 ( -0.000 -1.369 -17.474) 17.527 9.608 ( 0.000 -1.758 -0.707) 1.895 10.071 ( 0.000 -12.196 -2.783) 12.510 10.381 ( 0.000 -1.173 1.714) 2.077 11.949 ( -0.000 -9.528 -6.521) 11.546 12.874 ( 0.000 -36.740 -1.540) 36.772 13.761 ( 0.000 4.589 5.518) 7.177 14.624 ( 0.000 -0.656 12.546) 12.563 15.194 ( -0.000 12.630 -1.248) 12.692 15.742 ( -0.000 -8.492 -11.653) 14.419 16.643 ( -0.000 1.714 -11.715) 11.840 16.658 ( -0.000 -7.357 -3.370) 8.092 18.927 ( 0.000 -8.361 9.450) 12.617 19.416 ( 0.000 1.122 10.867) 10.925 28.953 ( 0.000 -1.679 5.856) 6.092 29.028 ( 0.000 -1.911 1.852) 2.661 29.201 ( -0.000 -4.956 -8.299) 9.667 29.914 ( -0.000 24.086 -25.682) 35.209 30.050 ( 0.000 -0.907 0.020) 0.907 30.062 ( -0.000 2.117 -5.217) 5.631 31.563 ( -0.000 3.879 -6.782) 7.813 34.326 ( 0.000 -23.037 22.018) 31.867 ======================= Grid point 18 (11/125) ======================= q-point: ( 0.24 -0.01 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.836 ( 28.576 18.613 26.054) 42.916 3.798 ( 15.822 35.096 23.687) 45.201 4.663 ( 5.580 22.671 3.128) 23.556 5.481 ( 1.875 6.777 -14.402) 16.027 5.655 ( 12.235 14.232 -9.090) 20.853 5.777 ( 4.614 32.355 47.306) 57.497 6.326 ( 13.515 0.818 -18.178) 22.667 7.324 ( -6.787 19.298 -5.697) 21.236 7.386 ( -1.877 0.466 3.786) 4.251 7.700 ( -5.154 1.713 26.409) 26.962 8.388 ( -5.860 -15.471 0.866) 16.566 8.662 ( -0.220 -2.206 4.414) 4.940 8.802 ( 3.293 -17.246 11.345) 20.904 9.370 ( -1.762 -0.709 1.194) 2.244 9.477 ( -8.805 -4.389 0.108) 9.839 9.586 ( 3.801 -0.186 1.088) 3.958 9.949 ( 2.424 -0.948 -11.822) 12.105 10.289 ( -5.305 -0.154 -0.235) 5.313 11.688 ( -4.922 -12.696 -5.012) 14.510 12.050 ( -4.588 -40.469 12.872) 42.714 14.011 ( 4.895 13.047 -4.813) 14.742 14.647 ( 3.645 -0.514 10.158) 10.804 15.405 ( -2.596 11.503 -4.979) 12.800 15.524 ( -1.419 -12.004 -7.328) 14.135 16.426 ( -2.671 -11.815 3.411) 12.584 16.663 ( -2.342 1.567 -9.364) 9.779 18.854 ( 0.436 -0.255 5.512) 5.535 19.361 ( -6.342 0.288 11.128) 12.811 28.787 ( -6.937 -1.757 0.302) 7.162 29.019 ( -2.203 -6.980 -7.090) 10.190 29.172 ( 6.512 -0.204 5.150) 8.305 29.896 ( -6.234 -3.156 2.837) 7.541 30.211 ( 7.478 3.181 -11.610) 14.171 30.413 ( 7.914 14.715 -26.264) 31.128 31.682 ( 6.913 1.510 -4.122) 8.189 33.858 ( -12.209 -12.038 24.282) 29.725 ======================= Grid point 19 (12/125) ======================= q-point: ( 0.24 -0.01 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.839 ( 35.715 18.491 9.184) 41.253 4.709 ( 16.170 23.213 13.258) 31.242 5.108 ( 2.058 9.750 -3.566) 10.584 5.572 ( 0.137 4.219 -12.619) 13.307 6.076 ( 13.595 7.116 -11.947) 19.447 6.381 ( 14.407 6.952 7.979) 17.876 6.630 ( 9.331 -0.575 2.724) 9.738 7.221 ( -8.059 0.770 17.266) 19.070 7.444 ( -1.102 1.540 24.846) 24.918 7.775 ( -9.236 14.181 1.720) 17.011 7.894 ( 1.539 -24.725 0.310) 24.775 8.535 ( -7.574 -1.006 6.736) 10.185 8.811 ( 5.477 8.540 9.193) 13.691 9.100 ( -13.187 -9.088 0.702) 16.031 9.293 ( -3.344 -1.648 8.726) 9.489 9.570 ( -9.026 -0.502 1.997) 9.258 10.109 ( 8.557 5.740 -7.624) 12.818 10.346 ( 7.390 5.755 -1.290) 9.455 11.241 ( -6.282 -31.866 11.398) 34.421 11.305 ( -8.613 -13.773 -2.558) 16.444 14.353 ( 7.308 9.369 -4.746) 12.795 14.726 ( 3.752 -0.607 0.033) 3.801 15.286 ( 2.610 -11.118 1.971) 11.589 15.484 ( -4.279 1.629 -7.983) 9.203 16.217 ( -3.262 -1.832 2.577) 4.542 16.610 ( -6.859 2.490 -4.413) 8.528 18.900 ( 1.395 2.558 4.320) 5.210 19.221 ( -7.695 -0.041 9.893) 12.533 28.666 ( -2.966 -0.746 -4.056) 5.080 28.829 ( -4.715 -4.233 -9.083) 11.075 29.318 ( 7.265 1.391 9.788) 12.269 29.706 ( -4.598 -5.814 7.734) 10.713 30.397 ( 8.189 -0.258 -16.804) 18.695 30.751 ( 4.166 8.159 -25.780) 27.360 31.858 ( 13.496 -4.611 1.453) 14.336 33.453 ( -18.399 1.213 21.513) 28.334 ======================= Grid point 20 (13/125) ======================= q-point: ( 0.24 -0.01 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.688 ( 4.932 -4.932 -0.289) 6.981 4.791 ( 7.997 -7.997 -6.091) 12.846 5.219 ( -2.703 2.703 7.826) 8.709 5.691 ( -9.577 9.577 -13.186) 18.903 6.376 ( 6.224 -6.224 -6.519) 10.954 6.525 ( 0.493 -0.493 8.855) 8.883 6.646 ( 15.261 -15.261 -11.411) 24.413 7.146 ( 10.789 -10.789 11.432) 19.066 7.334 ( -2.588 2.588 43.179) 43.334 7.770 ( 3.101 -3.101 -7.047) 8.301 7.848 ( -6.167 6.167 6.997) 11.181 8.474 ( -6.345 6.345 12.619) 15.484 8.738 ( -6.855 6.855 4.284) 10.599 9.161 ( -11.551 11.551 2.748) 16.565 9.258 ( 0.094 -0.094 4.901) 4.902 9.304 ( -1.871 1.871 7.662) 8.106 10.388 ( 5.961 -5.961 2.347) 8.750 10.554 ( 3.071 -3.072 4.213) 6.051 10.768 ( 7.826 -7.826 -3.990) 11.765 10.982 ( 0.148 -0.148 1.209) 1.227 14.583 ( 1.833 -1.833 2.878) 3.873 14.688 ( 1.857 -1.857 -14.451) 14.688 15.271 ( 5.700 -5.700 9.483) 12.446 15.374 ( 0.730 -0.730 -6.755) 6.834 16.200 ( -3.793 3.793 -4.841) 7.226 16.549 ( -6.503 6.503 0.917) 9.242 18.961 ( -0.136 0.136 4.856) 4.860 19.123 ( -4.301 4.301 8.671) 10.592 28.640 ( 0.314 -0.314 -6.997) 7.011 28.730 ( -1.786 1.786 -7.778) 8.178 29.472 ( 2.658 -2.658 10.146) 10.820 29.534 ( 1.274 -1.274 9.900) 10.063 30.478 ( 4.700 -4.700 -19.907) 20.987 30.869 ( -1.712 1.712 -24.426) 24.546 31.957 ( 13.700 -13.700 5.701) 20.196 33.273 ( -15.326 15.326 18.862) 28.732 ======================= Grid point 25 (14/125) ======================= q-point: ( 0.24 -0.01 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( -14.623 14.623 40.907) 45.837 2.491 ( -26.252 26.252 36.273) 51.905 3.981 ( -10.519 10.519 10.645) 18.292 4.415 ( -21.750 21.750 83.165) 88.671 5.211 ( -5.275 5.275 -8.078) 10.996 5.271 ( -8.214 8.214 -6.574) 13.348 6.358 ( -7.907 7.907 -22.654) 25.263 6.391 ( -8.119 8.119 -21.782) 24.623 7.500 ( 2.169 -2.169 4.015) 5.053 7.847 ( 3.465 -3.465 31.281) 31.663 8.636 ( 3.086 -3.086 13.852) 14.523 8.701 ( -0.628 0.628 7.549) 7.601 9.242 ( -2.781 2.781 4.617) 6.065 9.426 ( 4.031 -4.031 -12.821) 14.031 9.543 ( 5.211 -5.211 -0.789) 7.412 9.635 ( 0.715 -0.715 -13.493) 13.531 10.297 ( 4.503 -4.503 2.065) 6.694 10.298 ( 5.353 -5.353 0.957) 7.631 12.041 ( 5.072 -5.072 -7.084) 10.081 13.199 ( 6.151 -6.151 -21.721) 23.399 13.841 ( 14.406 -14.406 18.841) 27.749 14.655 ( -0.942 0.942 11.585) 11.661 15.010 ( -5.689 5.689 1.034) 8.112 15.823 ( 3.932 -3.932 -13.179) 14.304 16.614 ( 0.018 -0.018 -11.568) 11.568 16.721 ( -1.263 1.263 -8.390) 8.578 19.078 ( 8.896 -8.896 9.915) 16.018 19.355 ( 1.693 -1.693 11.245) 11.497 28.879 ( 4.059 -4.059 1.919) 6.053 29.167 ( -2.149 2.149 7.709) 8.286 29.234 ( -0.174 0.174 -7.222) 7.227 29.612 ( -13.780 13.780 -19.948) 27.888 29.993 ( 1.082 -1.082 -1.072) 1.868 30.120 ( -4.818 4.818 -5.727) 8.900 31.530 ( -4.119 4.119 -7.633) 9.602 34.586 ( 19.457 -19.457 17.048) 32.370 ======================= Grid point 26 (15/125) ======================= q-point: ( 0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.194 ( 0.000 12.944 34.303) 36.664 4.150 ( 0.000 27.893 26.363) 38.380 4.699 ( -0.000 17.749 4.425) 18.292 5.131 ( -0.000 -0.064 -14.696) 14.696 5.356 ( -0.000 5.960 -6.064) 8.503 5.821 ( -0.000 3.114 -18.319) 18.582 6.783 ( 0.000 16.765 51.452) 54.115 7.092 ( -0.000 36.838 -16.261) 40.268 7.488 ( 0.000 -2.534 4.002) 4.737 8.331 ( 0.000 -16.935 8.709) 19.044 8.429 ( 0.000 3.494 20.312) 20.610 8.869 ( 0.000 -1.380 8.238) 8.352 9.006 ( 0.000 -12.106 16.447) 20.422 9.258 ( -0.000 4.668 -20.393) 20.920 9.478 ( -0.000 1.535 0.536) 1.626 9.682 ( 0.000 5.224 9.690) 11.008 9.767 ( 0.000 -11.053 -2.964) 11.443 10.349 ( -0.000 -3.105 -1.258) 3.350 11.626 ( -0.000 -9.911 -6.316) 11.752 11.959 ( -0.000 -33.264 -23.493) 40.723 13.965 ( 0.000 5.928 3.503) 6.886 14.873 ( 0.000 -0.892 14.064) 14.093 15.348 ( -0.000 1.620 -5.445) 5.681 15.436 ( -0.000 -1.234 -1.339) 1.821 16.433 ( -0.000 2.010 -13.179) 13.331 16.441 ( -0.000 -6.780 -3.947) 7.845 18.960 ( 0.000 -3.221 5.327) 6.225 19.618 ( 0.000 0.650 7.773) 7.800 28.923 ( -0.000 -7.493 -3.629) 8.326 29.031 ( 0.000 -1.902 5.589) 5.903 29.057 ( -0.000 0.558 -1.182) 1.307 29.880 ( -0.000 13.566 -14.231) 19.661 30.003 ( -0.000 2.384 -5.210) 5.730 30.023 ( 0.000 -2.374 -0.074) 2.376 31.507 ( -0.000 2.695 -5.553) 6.173 34.321 ( 0.000 -11.559 11.965) 16.637 ======================= Grid point 27 (16/125) ======================= q-point: ( 0.35 -0.02 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.654 ( 19.156 14.012 25.722) 34.998 4.721 ( 7.695 20.631 12.387) 25.265 5.029 ( 2.041 12.032 -4.981) 13.181 5.246 ( 9.153 3.659 -13.828) 16.982 5.481 ( 9.184 -0.150 -11.724) 14.894 5.931 ( 6.851 -0.548 -16.894) 18.239 6.948 ( 3.332 -6.860 20.912) 22.259 7.486 ( 1.440 3.523 4.846) 6.162 7.611 ( -2.155 3.934 -1.336) 4.680 7.938 ( -3.041 -5.399 6.167) 8.742 8.475 ( -7.646 3.602 30.347) 31.502 8.826 ( -4.231 3.668 18.982) 19.790 8.904 ( 3.208 2.554 8.240) 9.204 9.265 ( -5.096 -3.091 -1.219) 6.083 9.490 ( -0.149 1.477 4.062) 4.324 9.696 ( 0.850 9.774 -10.742) 14.547 9.862 ( 1.401 3.044 8.659) 9.285 10.241 ( -1.115 -2.126 -3.212) 4.010 11.281 ( -1.243 -34.240 -14.830) 37.335 11.392 ( -4.824 -10.085 -2.207) 11.395 14.152 ( 5.220 6.939 -2.880) 9.148 14.842 ( -1.408 -1.472 11.905) 12.078 15.247 ( -0.071 -5.874 -2.451) 6.365 15.460 ( -2.732 1.403 -1.676) 3.499 16.284 ( -2.718 -4.511 -1.247) 5.412 16.506 ( 2.217 1.659 -10.060) 10.434 18.958 ( 0.882 1.792 3.751) 4.250 19.549 ( -6.464 -0.586 8.209) 10.465 28.735 ( -5.944 -3.942 -1.520) 7.292 28.825 ( -8.551 -1.379 -1.190) 8.743 29.284 ( 12.083 0.305 4.824) 13.014 29.885 ( -4.026 -3.692 2.409) 5.970 30.022 ( 0.867 3.164 -12.526) 12.949 30.244 ( 8.106 6.340 -13.466) 16.948 31.605 ( 9.608 -2.521 -3.000) 10.377 34.080 ( -11.231 -1.545 13.232) 17.424 ======================= Grid point 28 (17/125) ======================= q-point: ( 0.35 -0.02 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.326 ( 22.086 11.910 9.464) 26.818 4.836 ( -4.950 -10.871 -2.670) 12.240 5.330 ( 1.801 11.571 2.605) 11.997 5.513 ( -0.152 9.383 -14.131) 16.963 5.843 ( 30.585 -1.054 -17.561) 35.284 6.026 ( 11.626 -6.985 -12.372) 18.358 6.582 ( -3.050 -29.456 -5.263) 30.078 7.267 ( 10.716 -24.842 26.059) 37.564 7.638 ( 4.843 2.072 1.609) 5.508 8.096 ( -6.593 15.894 11.260) 20.564 8.282 ( -14.061 2.318 20.817) 25.228 8.887 ( -3.936 9.642 19.630) 22.222 9.047 ( -7.016 0.859 1.336) 7.193 9.173 ( -3.487 13.211 3.684) 14.152 9.537 ( -3.549 4.852 13.714) 14.974 9.721 ( -10.050 2.264 15.425) 18.549 10.049 ( 13.598 5.761 -13.177) 19.792 10.352 ( 10.267 -0.961 -3.740) 10.969 10.647 ( -3.924 -25.369 -11.864) 28.280 11.124 ( -7.239 -3.572 3.673) 8.869 14.356 ( 6.951 0.406 -7.629) 10.329 14.762 ( -2.929 -1.320 10.867) 11.332 15.207 ( 1.540 0.018 -3.679) 3.988 15.380 ( -0.773 -4.471 2.918) 5.394 16.193 ( -3.252 0.986 -2.413) 4.167 16.562 ( -0.072 1.779 -6.652) 6.886 19.033 ( 1.176 2.647 3.716) 4.712 19.404 ( -7.539 1.440 7.507) 10.736 28.597 ( -4.184 0.205 -1.112) 4.334 28.687 ( -5.402 1.390 -3.454) 6.561 29.505 ( 9.706 0.951 6.745) 11.858 29.719 ( -1.838 -7.513 5.872) 9.711 30.082 ( 1.477 0.379 -13.965) 14.048 30.446 ( 3.052 2.749 -17.248) 17.730 31.731 ( 14.956 -10.425 0.532) 18.238 33.887 ( -16.047 9.908 12.649) 22.708 ======================= Grid point 32 (18/125) ======================= q-point: ( 0.35 -0.02 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.164 ( -10.555 16.859 35.954) 41.089 3.711 ( -29.768 13.035 31.146) 45.013 4.446 ( -14.045 6.600 11.538) 19.337 5.186 ( -2.698 6.374 -4.914) 8.488 5.266 ( -9.705 6.584 -4.250) 12.474 5.909 ( -0.049 14.370 -20.214) 24.801 6.370 ( -30.994 0.496 5.207) 31.432 6.505 ( -22.716 8.948 43.588) 49.960 7.530 ( 3.146 -1.850 4.356) 5.683 8.379 ( 2.177 -2.835 27.456) 27.688 8.556 ( 10.283 -3.401 -7.879) 13.393 8.818 ( 0.456 -5.801 4.204) 7.179 9.127 ( -5.114 6.381 -14.560) 16.699 9.356 ( 11.774 -1.202 3.281) 12.282 9.435 ( -2.558 1.181 6.244) 6.850 9.567 ( 0.194 -5.963 4.996) 7.782 10.060 ( 14.263 0.953 -0.563) 14.306 10.298 ( 1.042 -9.250 -0.858) 9.348 11.754 ( 8.158 -4.726 -8.787) 12.888 12.435 ( 18.139 -4.271 -32.882) 37.795 13.951 ( 1.943 0.843 9.253) 9.492 14.885 ( 0.794 -0.331 11.848) 11.880 15.197 ( -6.835 -1.133 3.324) 7.684 15.510 ( 4.829 -2.099 -9.316) 10.701 16.396 ( -0.734 -0.117 -10.751) 10.777 16.546 ( 0.235 2.492 -10.262) 10.563 19.066 ( 7.463 -1.364 6.227) 9.815 19.537 ( -0.481 -5.183 7.855) 9.423 28.839 ( 2.974 -8.908 0.687) 9.417 29.043 ( 8.172 -5.767 -4.629) 11.022 29.294 ( 0.807 12.062 4.071) 12.756 29.596 ( -14.495 0.627 -8.929) 17.035 29.975 ( -0.805 0.608 -1.811) 2.073 30.090 ( -3.179 5.234 -4.821) 7.794 31.494 ( -6.836 7.258 -6.859) 12.102 34.484 ( 16.717 -11.923 9.566) 22.652 ======================= Grid point 34 (19/125) ======================= q-point: ( 0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.997 ( 0.000 9.461 24.498) 26.262 4.574 ( -0.000 -4.815 -21.349) 21.885 4.866 ( 0.000 9.246 6.589) 11.353 5.165 ( 0.000 7.120 3.287) 7.842 5.306 ( -0.000 -0.499 -2.615) 2.662 5.556 ( -0.000 -1.046 -11.367) 11.415 7.131 ( 0.000 -13.845 3.630) 14.314 7.522 ( 0.000 0.395 1.462) 1.515 7.556 ( -0.000 13.496 -3.630) 13.976 8.328 ( 0.000 -15.528 28.705) 32.636 8.774 ( -0.000 9.353 0.121) 9.354 8.947 ( 0.000 -0.336 2.350) 2.374 8.955 ( -0.000 6.118 -23.352) 24.140 9.457 ( 0.000 2.100 9.705) 9.930 9.478 ( -0.000 -0.050 -0.198) 0.204 9.889 ( 0.000 15.460 31.289) 34.900 10.016 ( 0.000 6.196 9.033) 10.954 10.200 ( -0.000 -5.521 -4.980) 7.435 10.795 ( -0.000 -26.427 -31.130) 40.835 11.412 ( 0.000 -3.335 -0.747) 3.417 14.071 ( -0.000 1.788 -0.423) 1.837 15.083 ( 0.000 -0.565 7.649) 7.669 15.215 ( -0.000 -1.404 -1.206) 1.851 15.493 ( 0.000 0.121 0.944) 0.952 16.250 ( -0.000 1.027 -7.551) 7.621 16.299 ( -0.000 -2.243 -0.921) 2.425 19.002 ( 0.000 0.585 1.506) 1.616 19.725 ( 0.000 -0.379 2.961) 2.985 28.775 ( 0.000 -2.872 0.106) 2.874 29.055 ( -0.000 1.643 -1.661) 2.336 29.088 ( 0.000 -0.976 2.975) 3.131 29.858 ( -0.000 1.267 -4.433) 4.610 29.957 ( -0.000 1.299 -3.058) 3.323 29.982 ( -0.000 0.295 -0.572) 0.643 31.454 ( -0.000 -0.922 -1.624) 1.867 34.358 ( 0.000 -0.838 4.318) 4.398 ======================= Grid point 35 (20/125) ======================= q-point: (-0.53 -0.03 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.236 ( 7.882 4.845 4.747) 10.399 4.727 ( 17.196 -0.403 -7.665) 18.831 4.934 ( 8.222 -7.018 -11.480) 15.768 5.281 ( -3.487 5.154 -8.958) 10.907 5.362 ( 3.264 7.886 -6.325) 10.623 5.605 ( 11.810 -8.185 -6.011) 15.576 6.553 ( 1.035 -40.842 3.197) 40.980 7.555 ( 0.472 0.030 4.143) 4.170 7.658 ( 7.064 -10.479 19.095) 22.898 8.294 ( -0.149 13.273 4.436) 13.995 8.736 ( -9.458 1.431 3.939) 10.344 8.959 ( -0.512 -2.396 -9.750) 10.053 9.187 ( -0.096 7.864 -8.160) 11.333 9.384 ( -6.570 8.533 -1.191) 10.835 9.573 ( -0.773 7.001 -1.930) 7.303 9.983 ( 1.429 -7.108 -7.416) 10.372 10.009 ( -9.583 5.289 15.239) 18.763 10.236 ( 7.528 -9.685 -8.583) 14.971 10.537 ( 0.626 6.012 25.166) 25.881 11.335 ( -4.681 0.441 5.694) 7.384 14.138 ( 4.825 -0.414 -3.376) 5.903 15.040 ( -2.926 -0.639 8.681) 9.183 15.186 ( -2.774 1.226 0.477) 3.070 15.427 ( -1.566 -3.110 0.035) 3.483 16.228 ( -0.675 -1.246 1.489) 2.055 16.352 ( 4.507 0.325 -7.213) 8.511 19.059 ( 0.850 3.881 0.999) 4.097 19.645 ( -5.844 -0.899 3.195) 6.721 28.700 ( -4.227 0.836 2.728) 5.099 28.838 ( -11.858 1.477 0.987) 11.990 29.347 ( 13.348 0.720 0.464) 13.376 29.777 ( -0.188 -7.807 -1.836) 8.022 29.938 ( -2.190 2.556 -2.648) 4.283 30.123 ( 5.441 1.980 -7.235) 9.267 31.482 ( 9.912 -6.912 0.133) 12.084 34.321 ( -10.241 7.776 5.599) 14.025 ======================= Grid point 36 (21/125) ======================= q-point: (-0.53 -0.03 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.414 ( 3.674 -3.674 -12.493) 13.531 4.702 ( 4.526 -4.526 0.293) 6.407 5.262 ( 2.367 -2.367 -26.682) 26.891 5.369 ( 4.087 -4.087 -3.548) 6.782 5.408 ( 10.526 -10.526 -5.647) 15.922 5.732 ( 14.520 -14.520 -7.963) 22.024 5.899 ( 16.798 -16.798 7.020) 24.771 7.509 ( 11.318 -11.318 28.734) 32.891 7.667 ( 4.792 -4.792 6.605) 9.464 8.530 ( -12.330 12.330 4.281) 17.955 8.610 ( -7.737 7.737 5.940) 12.450 8.863 ( 3.839 -3.839 -26.852) 27.395 9.155 ( -5.921 5.921 -3.137) 8.942 9.540 ( -8.947 8.947 -0.226) 12.655 9.670 ( 5.080 -5.080 -11.319) 13.406 9.827 ( -7.448 7.448 5.893) 12.069 10.054 ( 6.428 -6.428 4.715) 10.240 10.111 ( 2.216 -2.216 -13.975) 14.323 10.677 ( -6.692 6.692 42.271) 43.317 11.285 ( -4.813 4.813 9.075) 11.344 14.191 ( 3.976 -3.976 -3.821) 6.798 14.992 ( -1.153 1.153 7.981) 8.146 15.169 ( -3.474 3.474 0.841) 4.984 15.378 ( 1.148 -1.148 -0.331) 1.657 16.208 ( 0.613 -0.613 4.142) 4.231 16.404 ( 2.166 -2.166 -8.301) 8.849 19.124 ( -1.468 1.468 1.491) 2.556 19.555 ( -3.950 3.950 2.596) 6.160 28.686 ( -5.066 5.066 4.758) 8.600 28.711 ( -5.168 5.168 -0.531) 7.328 29.583 ( 6.644 -6.644 -2.075) 9.622 29.598 ( 3.903 -3.903 2.052) 5.888 29.945 ( -1.540 1.540 -2.850) 3.586 30.199 ( 1.582 -1.582 -9.338) 9.602 31.520 ( 12.092 -12.092 1.253) 17.147 34.292 ( -13.144 13.144 5.947) 19.516 ======================= Grid point 39 (22/125) ======================= q-point: ( 0.47 -0.03 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.954 ( -8.088 12.278 26.267) 30.102 4.653 ( -15.510 3.995 16.869) 23.262 4.793 ( -3.712 14.395 -2.405) 15.059 5.101 ( 0.332 4.427 2.422) 5.057 5.330 ( 0.053 3.635 -1.343) 3.875 5.642 ( -5.003 11.675 -9.355) 15.775 6.729 ( -38.707 -0.651 -13.866) 41.121 7.525 ( 4.449 -1.198 5.707) 7.335 7.730 ( 8.861 8.616 20.098) 23.594 8.394 ( -12.974 3.424 4.870) 14.274 8.683 ( 1.859 -6.330 5.984) 8.907 8.809 ( -3.831 -4.318 -9.763) 11.342 9.046 ( 1.715 3.226 4.099) 5.491 9.290 ( 8.135 -8.510 10.591) 15.835 9.589 ( 9.423 -7.025 0.327) 11.758 9.671 ( -5.737 4.017 17.565) 18.910 9.988 ( -4.763 4.388 9.242) 11.285 10.205 ( 2.439 -6.330 -5.944) 9.020 11.303 ( 23.708 -1.187 -40.117) 46.614 11.456 ( 6.172 -4.662 -7.128) 10.518 14.084 ( -2.258 5.030 3.123) 6.337 15.054 ( 0.161 -3.694 6.087) 7.121 15.243 ( 3.316 -1.640 -3.465) 5.069 15.402 ( -2.973 -4.393 0.707) 5.351 16.272 ( -0.620 3.610 -2.868) 4.652 16.358 ( 0.295 2.341 -7.209) 7.585 19.044 ( 3.944 0.648 2.607) 4.772 19.652 ( -0.796 -6.273 2.535) 6.812 28.766 ( 2.899 -6.917 -3.245) 8.172 28.852 ( 3.482 -10.416 -0.862) 11.017 29.333 ( 0.011 13.203 1.229) 13.260 29.742 ( -7.990 -0.364 0.201) 8.001 29.940 ( 0.780 0.038 -1.801) 1.963 30.065 ( -0.389 4.596 -0.939) 4.707 31.518 ( -5.716 10.640 -3.354) 12.535 34.348 ( 9.605 -11.102 2.850) 14.954 ======================= Grid point 40 (23/125) ======================= q-point: ( 0.47 -0.03 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.041 ( -9.258 9.258 25.715) 28.856 4.499 ( -14.987 14.987 18.590) 28.192 4.846 ( -6.173 6.173 16.127) 18.338 5.303 ( -1.150 1.150 4.062) 4.375 5.367 ( -11.780 11.780 -1.507) 16.727 5.846 ( -14.307 14.307 -18.163) 27.190 6.106 ( -15.783 15.783 -13.396) 26.032 7.570 ( 1.821 -1.821 3.688) 4.499 7.994 ( -13.101 13.101 56.706) 59.656 8.203 ( -4.796 4.796 -24.932) 25.838 8.585 ( 4.112 -4.112 -1.379) 5.977 8.711 ( 5.186 -5.186 -2.275) 7.678 9.059 ( 1.941 -1.941 3.732) 4.633 9.405 ( 4.547 -4.547 6.705) 9.291 9.570 ( 2.918 -2.918 5.841) 7.151 9.696 ( 3.575 -3.575 16.139) 16.912 10.001 ( 7.110 -7.110 -0.923) 10.097 10.130 ( -2.605 2.605 -3.401) 5.014 11.461 ( 6.982 -6.982 -9.034) 13.384 11.542 ( 11.514 -11.514 -43.261) 46.224 14.126 ( -4.075 4.075 4.225) 7.146 14.999 ( 2.250 -2.250 4.222) 5.287 15.286 ( 0.905 -0.905 6.503) 6.628 15.295 ( 3.470 -3.470 -8.503) 9.818 16.312 ( -2.354 2.354 0.296) 3.342 16.382 ( -2.766 2.766 -11.311) 11.969 19.114 ( 2.538 -2.538 2.688) 4.484 19.552 ( 3.879 -3.879 2.982) 6.244 28.705 ( 5.808 -5.808 0.140) 8.215 28.795 ( 7.176 -7.176 -6.106) 11.844 29.549 ( -7.471 7.471 -1.140) 10.627 29.576 ( -3.531 3.531 4.407) 6.660 29.951 ( 0.042 -0.042 -1.880) 1.881 30.108 ( -2.538 2.538 -0.083) 3.590 31.579 ( -12.578 12.578 -4.466) 18.340 34.328 ( 15.065 -15.065 2.333) 21.433 ======================= Grid point 42 (24/125) ======================= q-point: (-0.41 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.815 ( -0.000 -9.197 -29.754) 31.143 4.615 ( -0.000 -16.828 -20.954) 26.875 4.636 ( 0.000 0.665 12.580) 12.598 5.077 ( -0.000 -1.410 -10.099) 10.197 5.301 ( 0.000 -1.458 -0.116) 1.463 5.521 ( 0.000 -4.270 11.558) 12.321 6.733 ( 0.000 -37.676 15.343) 40.681 7.548 ( -0.000 2.823 -2.108) 3.523 7.636 ( -0.000 6.810 -25.188) 26.092 8.353 ( 0.000 -15.154 2.132) 15.303 8.747 ( -0.000 6.059 -4.541) 7.572 8.903 ( 0.000 2.002 1.178) 2.323 8.961 ( -0.000 1.089 -1.842) 2.139 9.478 ( 0.000 -0.047 0.100) 0.110 9.493 ( -0.000 3.328 -25.104) 25.324 9.752 ( -0.000 5.313 -3.419) 6.318 9.879 ( -0.000 -7.759 -9.732) 12.446 10.291 ( 0.000 3.926 5.080) 6.421 11.303 ( 0.000 24.462 42.260) 48.829 11.500 ( 0.000 5.633 6.581) 8.663 14.035 ( -0.000 -1.252 -3.073) 3.318 15.093 ( -0.000 0.468 -6.731) 6.747 15.258 ( 0.000 2.633 3.368) 4.275 15.448 ( 0.000 -3.896 -1.174) 4.069 16.231 ( 0.000 -0.905 5.780) 5.851 16.336 ( 0.000 0.864 5.739) 5.803 19.037 ( -0.000 4.233 -2.476) 4.904 19.715 ( -0.000 -1.261 -2.278) 2.604 28.839 ( 0.000 3.609 5.348) 6.452 29.055 ( -0.000 1.796 -1.595) 2.403 29.103 ( -0.000 0.617 -1.177) 1.329 29.749 ( 0.000 -8.230 0.899) 8.279 29.940 ( 0.000 -0.548 0.651) 0.851 30.010 ( 0.000 1.324 0.635) 1.468 31.417 ( 0.000 -4.606 3.473) 5.768 34.456 ( -0.000 9.113 -2.412) 9.427 ======================= Grid point 43 (25/125) ======================= q-point: (-0.41 -0.03 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.819 ( 13.324 -5.903 -31.243) 34.474 4.278 ( 6.655 -22.893 -26.923) 35.961 4.693 ( 9.151 -6.771 -12.484) 16.895 5.150 ( 5.781 3.372 -1.714) 6.909 5.292 ( 2.317 -3.314 -6.433) 7.599 5.537 ( 12.227 -5.182 14.980) 20.019 6.016 ( 0.600 -33.622 18.310) 38.289 7.598 ( -1.137 3.432 -4.041) 5.422 7.729 ( 11.310 -8.064 -49.236) 51.158 8.073 ( 6.195 -17.013 26.787) 32.332 8.775 ( -9.795 8.548 -5.442) 14.093 8.835 ( -7.898 4.808 -1.074) 9.309 9.080 ( 0.892 2.922 -8.799) 9.314 9.440 ( -1.487 4.406 -3.403) 5.763 9.611 ( -0.147 -0.906 -11.124) 11.162 9.720 ( -0.450 1.250 -10.678) 10.761 10.024 ( 2.739 10.293 3.259) 11.139 10.243 ( -9.851 1.505 5.357) 11.314 11.569 ( -4.159 6.137 10.649) 12.976 11.657 ( -1.505 11.809 46.222) 47.730 14.071 ( 1.722 1.483 -3.545) 4.211 15.058 ( -3.526 0.375 -4.711) 5.897 15.283 ( 0.499 -0.470 -3.216) 3.288 15.364 ( -2.704 0.245 5.064) 5.746 16.255 ( 3.345 -0.991 2.741) 4.437 16.332 ( 1.855 -3.122 9.617) 10.280 19.142 ( -0.576 5.592 -1.663) 5.862 19.640 ( -4.494 -0.058 -2.683) 5.234 28.834 ( -7.005 4.560 2.002) 8.594 28.942 ( -8.053 5.512 5.482) 11.193 29.333 ( 12.070 -0.303 -1.911) 12.224 29.572 ( -0.238 -9.382 -2.539) 9.722 29.946 ( 0.580 0.080 0.540) 0.797 30.046 ( 3.408 -1.964 -0.839) 4.022 31.377 ( 7.839 -8.263 4.707) 12.324 34.575 ( -9.890 13.111 -0.338) 16.426 ======================= Grid point 46 (26/125) ======================= q-point: (-0.41 -0.03 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.111 ( 7.949 10.270 -18.708) 22.774 4.755 ( -1.669 13.090 10.860) 17.090 4.926 ( 7.507 11.695 -0.731) 13.916 5.171 ( 6.942 -0.461 -3.523) 7.798 5.297 ( -2.068 1.692 7.984) 8.419 5.690 ( -0.636 12.069 6.808) 13.871 7.187 ( -17.208 5.088 -5.574) 18.790 7.466 ( 14.748 -4.845 3.880) 16.001 7.584 ( 2.130 2.469 -0.101) 3.262 8.360 ( -13.985 3.497 -30.854) 34.056 8.711 ( 2.949 -5.856 -2.538) 7.031 8.975 ( 11.389 4.158 18.884) 22.441 9.001 ( -1.956 2.400 3.669) 4.800 9.260 ( 4.594 -13.619 -8.801) 16.853 9.482 ( -0.012 -4.361 0.839) 4.441 9.846 ( 10.938 -0.782 -23.195) 25.657 10.083 ( 0.143 -4.533 -5.298) 6.974 10.183 ( 4.432 6.088 -5.536) 9.346 10.808 ( -25.980 -0.078 30.325) 39.932 11.362 ( -3.369 -5.194 0.821) 6.245 14.128 ( 1.710 5.862 0.273) 6.112 15.050 ( -0.352 -3.230 -7.999) 8.634 15.190 ( -1.727 -2.614 2.575) 4.055 15.446 ( 1.028 -4.643 0.733) 4.812 16.263 ( -1.758 1.764 0.034) 2.491 16.346 ( -0.148 4.097 5.691) 7.014 19.011 ( 0.629 0.986 -1.533) 1.929 19.658 ( -0.241 -6.654 -2.935) 7.276 28.716 ( -2.144 -5.662 0.353) 6.065 28.821 ( 0.018 -12.012 -0.034) 12.012 29.336 ( 0.356 13.522 -0.774) 13.549 29.859 ( 3.165 0.136 3.286) 4.564 29.904 ( -2.413 -1.853 0.501) 3.083 30.082 ( 1.736 5.794 4.037) 7.272 31.565 ( -1.157 11.743 1.063) 11.848 34.247 ( -0.595 -11.539 -4.252) 12.312 ======================= Grid point 47 (27/125) ======================= q-point: ( 0.59 -0.03 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.422 ( 2.294 10.983 2.661) 11.531 4.814 ( -5.465 -0.030 -0.254) 5.471 5.205 ( 3.892 -3.374 14.767) 15.639 5.327 ( 4.111 4.909 4.722) 7.956 5.563 ( -2.212 31.879 7.522) 32.829 5.895 ( -6.298 19.315 2.566) 20.477 6.553 ( -40.558 -1.572 -3.340) 40.726 7.587 ( 0.273 2.576 0.221) 2.600 7.824 ( 0.219 8.650 -17.693) 19.695 8.294 ( 2.816 1.625 -16.903) 17.213 8.536 ( 0.563 -11.079 -7.012) 13.123 8.948 ( -3.937 -0.277 14.283) 14.819 9.063 ( 3.981 -9.801 -0.108) 10.579 9.293 ( 13.768 -5.289 -2.994) 15.050 9.663 ( 8.962 9.792 18.229) 22.550 9.754 ( 1.636 -10.634 -5.280) 11.985 10.126 ( -1.481 6.921 -7.140) 10.053 10.288 ( -15.616 -2.581 16.402) 22.794 10.491 ( 9.950 -4.717 -25.861) 28.108 11.211 ( 2.295 -7.968 -5.305) 9.844 14.263 ( -3.044 7.938 2.639) 8.902 14.983 ( 0.168 -2.696 -9.682) 10.052 15.112 ( 1.743 -4.634 3.237) 5.916 15.374 ( 1.471 -3.997 4.258) 6.023 16.248 ( -3.334 2.704 -7.506) 8.647 16.429 ( -0.464 3.371 6.543) 7.375 19.079 ( 2.875 1.107 -0.816) 3.187 19.505 ( 1.306 -8.092 -2.759) 8.648 28.605 ( 2.490 -5.252 -1.568) 6.021 28.646 ( 2.377 -8.039 0.698) 8.412 29.580 ( 0.589 10.803 -0.779) 10.847 29.774 ( -8.081 -0.040 0.881) 8.129 29.916 ( 1.730 -0.252 1.825) 2.528 30.197 ( 1.501 1.951 8.298) 8.656 31.757 ( -11.395 18.433 -2.088) 21.771 34.050 ( 10.975 -17.635 -4.411) 21.235 ======================= Grid point 50 (28/125) ======================= q-point: (-0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.974 ( -0.000 -9.839 -38.157) 39.405 3.593 ( -0.000 -30.448 -34.901) 46.316 4.381 ( -0.000 -15.113 -11.969) 19.279 5.115 ( 0.000 -1.828 6.300) 6.560 5.206 ( 0.000 -8.505 1.338) 8.610 5.772 ( 0.000 -1.740 21.032) 21.104 6.328 ( -0.000 -28.536 -55.645) 62.535 6.458 ( 0.000 -28.040 6.192) 28.715 7.548 ( -0.000 3.367 -4.041) 5.260 8.384 ( -0.000 -1.290 -16.180) 16.231 8.614 ( -0.000 13.119 -2.269) 13.314 8.896 ( -0.000 1.452 -8.255) 8.382 9.046 ( 0.000 -4.736 14.989) 15.719 9.374 ( -0.000 12.891 -3.354) 13.320 9.415 ( -0.000 -4.763 -5.215) 7.063 9.624 ( -0.000 -1.107 -3.190) 3.376 10.046 ( -0.000 16.076 1.233) 16.124 10.397 ( -0.000 1.984 0.405) 2.024 11.800 ( 0.000 8.027 8.974) 12.040 12.463 ( 0.000 17.522 34.626) 38.807 13.948 ( -0.000 6.224 -8.985) 10.930 14.889 ( -0.000 0.699 -14.012) 14.029 15.214 ( 0.000 -8.753 -3.095) 9.284 15.530 ( 0.000 5.231 9.630) 10.959 16.399 ( 0.000 -1.533 12.684) 12.776 16.512 ( 0.000 -0.275 10.588) 10.592 19.078 ( -0.000 8.833 -5.864) 10.602 19.595 ( -0.000 -1.490 -7.328) 7.478 29.028 ( 0.000 1.848 2.426) 3.050 29.063 ( -0.000 1.394 -4.902) 5.096 29.105 ( -0.000 7.128 2.360) 7.509 29.604 ( 0.000 -14.847 7.340) 16.562 29.966 ( 0.000 -1.501 4.080) 4.347 30.031 ( 0.000 -1.411 1.598) 2.132 31.422 ( 0.000 -5.657 7.431) 9.339 34.604 ( -0.000 17.064 -8.235) 18.947 ======================= Grid point 51 (29/125) ======================= q-point: (-0.29 -0.04 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.983 ( 9.922 -9.922 -40.591) 42.948 3.199 ( 19.867 -19.867 -36.403) 45.984 4.229 ( 8.329 -8.329 -15.327) 19.331 5.110 ( 4.844 -4.844 0.609) 6.878 5.130 ( 3.712 -3.712 -0.767) 5.306 5.903 ( 7.461 -7.461 24.569) 26.739 5.916 ( 9.655 -9.655 0.032) 13.654 6.124 ( 15.108 -15.108 -57.661) 61.492 7.582 ( -2.068 2.068 -4.210) 5.126 8.375 ( 1.525 -1.525 -9.131) 9.382 8.753 ( -8.561 8.561 0.680) 12.126 8.854 ( -3.553 3.553 -6.584) 8.283 9.048 ( 3.468 -3.468 8.537) 9.846 9.356 ( 2.887 -2.887 -6.641) 7.796 9.540 ( -3.950 3.950 -0.815) 5.645 9.583 ( -2.337 2.337 -3.013) 4.472 10.312 ( -5.350 5.350 0.854) 7.614 10.316 ( -6.110 6.110 -0.029) 8.641 11.876 ( -4.529 4.529 9.966) 11.847 12.610 ( -2.130 2.130 37.884) 38.004 14.086 ( -10.045 10.045 -6.566) 15.650 14.896 ( -0.346 0.346 -12.459) 12.469 15.086 ( 4.499 -4.499 -6.973) 9.440 15.583 ( -2.679 2.679 11.320) 11.938 16.382 ( 0.567 -0.567 11.496) 11.524 16.495 ( 4.438 -4.438 13.640) 15.015 19.202 ( -5.429 5.429 -3.493) 8.435 19.548 ( -1.795 1.795 -8.283) 8.663 28.920 ( -5.768 5.768 -1.934) 8.383 29.179 ( -4.700 4.700 1.036) 6.727 29.317 ( 3.548 -3.548 -7.372) 8.917 29.322 ( 7.811 -7.811 10.338) 15.129 29.961 ( 0.808 -0.808 1.822) 2.150 30.018 ( 3.837 -3.837 4.090) 6.794 31.371 ( 5.196 -5.196 8.276) 11.068 34.781 ( -12.755 12.755 -4.781) 18.661 ======================= Grid point 53 (30/125) ======================= q-point: (-0.29 -0.04 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.393 ( 13.254 18.615 -30.524) 38.130 4.256 ( 27.099 10.915 -23.184) 37.296 4.742 ( 16.426 4.288 -4.837) 17.653 5.219 ( 0.859 7.469 11.486) 13.728 5.430 ( 6.229 8.611 9.176) 14.041 5.920 ( 1.042 10.501 17.727) 20.630 6.870 ( 14.793 9.109 -50.529) 53.432 7.049 ( 36.058 -4.342 14.618) 39.150 7.482 ( -1.044 -0.516 -5.383) 5.507 8.236 ( -12.762 -10.000 -16.049) 22.813 8.449 ( -1.190 2.400 -13.585) 13.846 8.816 ( -0.216 -4.865 -8.471) 9.772 9.027 ( -14.757 1.376 -12.273) 19.243 9.282 ( 4.358 3.024 17.801) 18.574 9.489 ( 0.853 -0.567 -3.090) 3.255 9.561 ( 1.407 -7.275 -1.169) 7.501 9.857 ( -4.755 4.055 -3.588) 7.206 10.275 ( -1.460 -6.118 1.749) 6.528 11.577 ( -10.095 -5.002 6.384) 12.950 11.938 ( -32.213 -3.161 22.319) 39.317 14.011 ( 6.772 4.817 -3.587) 9.052 14.867 ( -1.154 -0.655 -11.851) 11.925 15.315 ( 2.932 -3.008 4.484) 6.144 15.421 ( -2.303 -1.562 2.830) 3.969 16.386 ( -3.327 -1.802 6.914) 7.881 16.501 ( -2.181 2.688 7.111) 7.909 18.964 ( -2.808 0.433 -5.411) 6.112 19.550 ( 0.513 -6.556 -7.911) 10.288 28.795 ( -2.128 -9.753 -0.044) 9.982 28.899 ( -6.468 -5.735 4.392) 9.696 29.284 ( -0.261 12.034 -4.679) 12.915 29.834 ( 9.250 -2.484 9.514) 13.500 29.989 ( 0.551 0.953 4.214) 4.355 30.145 ( 3.453 7.613 7.240) 11.059 31.598 ( 3.340 9.491 4.546) 11.041 34.205 ( -11.419 -11.846 -12.340) 20.567 ======================= Grid point 54 (31/125) ======================= q-point: (-0.29 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.079 ( 14.114 23.518 -14.748) 31.142 4.876 ( 10.073 7.076 -2.671) 12.596 5.077 ( 11.885 3.213 -1.562) 12.411 5.357 ( 5.071 0.281 8.933) 10.276 5.829 ( 3.362 25.698 13.625) 29.280 6.141 ( -5.304 16.190 14.313) 22.251 7.011 ( -15.599 1.630 -17.011) 23.138 7.466 ( 16.745 -2.660 -2.837) 17.190 7.649 ( 2.963 6.643 -2.909) 7.834 7.870 ( -2.406 -3.434 -18.357) 18.830 8.309 ( -7.720 -8.323 -27.256) 29.526 8.723 ( 4.161 -6.244 -14.171) 16.035 8.956 ( 5.869 0.971 -5.222) 7.916 9.134 ( -7.749 -9.038 -2.826) 12.236 9.460 ( 3.189 -3.131 -10.132) 11.074 9.683 ( 3.415 -6.947 -4.189) 8.802 9.874 ( 9.387 6.882 12.556) 17.121 10.322 ( 3.721 8.938 1.150) 9.749 11.202 ( -29.748 -7.705 14.184) 33.845 11.256 ( -11.222 -9.489 3.139) 15.028 14.288 ( 6.459 8.652 1.547) 10.907 14.805 ( -2.701 -2.453 -7.531) 8.369 15.239 ( -3.035 -0.667 6.009) 6.765 15.397 ( 2.185 -3.569 2.326) 4.788 16.250 ( -6.382 -0.354 -1.888) 6.665 16.525 ( 1.810 -0.623 4.584) 4.968 18.984 ( 1.956 1.822 -3.970) 4.786 19.395 ( -0.118 -9.041 -7.558) 11.785 28.611 ( -1.177 -5.867 1.823) 6.256 28.691 ( -2.315 -6.165 5.242) 8.417 29.487 ( 0.891 8.916 -7.231) 11.514 29.816 ( -2.589 -3.129 -3.738) 5.520 30.077 ( 0.651 4.607 14.570) 15.295 30.359 ( 5.733 3.445 15.128) 16.541 31.883 ( -4.023 19.412 -0.905) 19.846 33.778 ( 0.220 -20.129 -12.399) 23.642 ======================= Grid point 55 (32/125) ======================= q-point: (-0.29 -0.04 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.673 ( -4.703 4.703 1.622) 6.845 4.756 ( -5.191 5.191 -1.898) 7.583 5.298 ( 6.030 -6.030 -0.825) 8.568 5.405 ( 7.996 -7.996 15.597) 19.264 6.261 ( -11.601 11.601 8.769) 18.603 6.466 ( -19.018 19.018 2.134) 26.981 6.516 ( -7.498 7.498 6.718) 12.553 7.570 ( -18.487 18.487 -27.686) 38.080 7.678 ( 0.901 -0.901 3.364) 3.598 7.991 ( 7.508 -7.508 -10.393) 14.857 8.061 ( 4.644 -4.644 -26.013) 26.829 8.825 ( 7.240 -7.240 -23.528) 25.659 8.835 ( 7.270 -7.270 -4.891) 11.386 9.073 ( 8.950 -8.950 5.701) 13.882 9.471 ( 2.892 -2.892 -8.504) 9.437 9.548 ( 6.504 -6.504 -20.975) 22.903 10.332 ( -6.935 6.935 9.776) 13.847 10.495 ( -3.033 3.033 11.100) 11.900 10.604 ( -7.955 7.955 11.572) 16.139 11.003 ( 3.772 -3.772 -1.790) 5.627 14.480 ( -4.545 4.545 6.639) 9.240 14.711 ( 1.581 -1.581 -9.821) 10.073 15.214 ( -0.044 0.044 9.166) 9.167 15.370 ( 1.073 -1.073 0.316) 1.551 16.181 ( -2.481 2.481 -3.839) 5.201 16.537 ( 2.541 -2.541 2.226) 4.227 19.049 ( -0.154 0.154 -3.839) 3.846 19.276 ( 5.186 -5.186 -6.790) 9.995 28.542 ( 1.444 -1.444 3.138) 3.744 28.607 ( 2.936 -2.936 5.049) 6.537 29.636 ( -2.534 2.534 -6.669) 7.571 29.702 ( -1.514 1.514 -7.370) 7.674 30.131 ( -3.309 3.309 15.396) 16.091 30.449 ( 2.475 -2.475 18.120) 18.455 32.062 ( -18.318 18.318 -4.720) 26.333 33.559 ( 17.056 -17.056 -10.875) 26.459 ======================= Grid point 59 (33/125) ======================= q-point: (-0.17 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( -0.000 -8.322 -45.053) 45.816 2.249 ( -0.000 -30.709 -41.785) 51.856 3.880 ( -0.000 -11.438 -11.344) 16.109 4.205 ( -0.000 -25.123 -88.857) 92.341 5.160 ( 0.000 -5.829 8.065) 9.951 5.187 ( 0.000 -8.346 5.838) 10.185 6.194 ( 0.000 0.568 22.209) 22.216 6.395 ( 0.000 -19.184 22.908) 29.880 7.522 ( -0.000 2.046 -3.948) 4.447 7.882 ( -0.000 3.313 -30.573) 30.752 8.676 ( -0.000 0.717 -16.361) 16.377 8.680 ( -0.000 0.677 -10.205) 10.228 9.215 ( -0.000 -3.118 -4.767) 5.696 9.445 ( 0.000 8.726 17.062) 19.164 9.617 ( 0.000 1.936 12.928) 13.072 9.636 ( 0.000 1.033 1.367) 1.713 10.299 ( -0.000 10.061 -1.797) 10.220 10.397 ( -0.000 0.586 -2.422) 2.492 12.090 ( 0.000 5.085 7.265) 8.868 13.214 ( 0.000 0.056 24.559) 24.559 14.049 ( -0.000 33.050 -15.913) 36.681 14.634 ( -0.000 0.367 -12.606) 12.611 14.962 ( 0.000 -12.618 -0.376) 12.624 15.862 ( 0.000 4.244 13.810) 14.447 16.617 ( 0.000 -0.913 11.712) 11.748 16.684 ( 0.000 -4.149 10.945) 11.705 19.165 ( -0.000 14.893 -7.857) 16.838 19.394 ( -0.000 -0.988 -10.514) 10.560 28.978 ( -0.000 0.911 -5.833) 5.904 29.049 ( -0.000 -0.235 -0.128) 0.268 29.215 ( 0.000 -8.003 2.206) 8.301 29.514 ( 0.000 -10.997 11.087) 15.616 30.032 ( 0.000 -1.040 4.982) 5.089 30.040 ( 0.000 -1.380 3.211) 3.495 31.487 ( 0.000 -3.519 8.201) 8.924 34.796 ( -0.000 23.419 -11.155) 25.940 ======================= Grid point 61 (34/125) ======================= q-point: (-0.17 -0.05 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( 17.389 24.380 -32.408) 44.125 3.116 ( 36.014 19.892 -29.812) 50.808 4.264 ( 18.675 8.414 -7.488) 21.809 4.993 ( 37.122 14.654 -67.433) 78.358 5.347 ( 8.510 3.812 10.599) 14.118 5.470 ( 11.961 7.997 5.823) 15.522 6.338 ( -1.558 15.566 21.153) 26.309 6.818 ( 27.136 -4.137 19.727) 33.803 7.444 ( -3.501 -2.396 -4.286) 6.031 7.763 ( -4.974 -4.136 -32.043) 32.690 8.555 ( -5.517 -5.361 -8.599) 11.538 8.696 ( -1.143 0.640 -3.807) 4.026 9.193 ( -18.913 1.753 -3.062) 19.239 9.314 ( 4.279 1.629 -3.472) 5.746 9.508 ( -0.092 -9.022 0.934) 9.071 9.617 ( -1.154 1.061 14.763) 14.846 10.080 ( -11.467 0.724 2.975) 11.869 10.293 ( -0.229 -8.132 -0.868) 8.182 11.901 ( -9.495 -5.019 6.438) 12.521 12.785 ( -34.653 -10.582 -2.726) 36.335 13.793 ( 8.044 4.116 -2.228) 9.306 14.657 ( -0.426 3.017 -10.910) 11.327 15.177 ( 11.254 -0.832 1.119) 11.340 15.713 ( -7.790 -2.918 11.247) 13.989 16.607 ( -2.772 -1.900 8.883) 9.497 16.671 ( -4.775 -1.274 2.946) 5.753 18.913 ( -6.398 -1.476 -9.214) 11.314 19.350 ( 0.622 -5.519 -11.019) 12.340 28.824 ( -2.219 -6.613 -0.641) 7.004 29.149 ( -5.663 0.619 1.360) 5.857 29.181 ( -1.257 2.374 -0.330) 2.706 29.901 ( 6.234 -2.335 12.383) 14.059 30.042 ( 11.769 6.755 14.531) 19.882 30.209 ( 5.075 8.377 7.318) 12.226 31.620 ( 4.674 5.742 5.934) 9.489 34.179 ( -20.846 -14.380 -23.479) 34.534 ======================= Grid point 62 (35/125) ======================= q-point: (-0.17 -0.05 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.450 ( 22.553 32.941 -13.145) 42.030 4.197 ( 29.381 24.171 -18.134) 42.147 4.815 ( 17.892 10.136 -1.206) 20.600 5.529 ( 2.954 2.053 14.461) 14.902 5.884 ( 12.941 10.141 -2.253) 16.595 6.010 ( 28.648 21.546 -40.492) 54.079 6.660 ( -2.914 20.242 16.360) 26.189 7.168 ( 14.503 -8.975 2.617) 17.255 7.345 ( 3.784 -2.154 -3.524) 5.602 7.554 ( -0.673 -9.508 -20.435) 22.549 8.322 ( -12.513 -0.984 -6.736) 14.245 8.597 ( -4.360 -5.942 -4.512) 8.641 8.858 ( -15.007 2.159 -10.817) 18.625 9.211 ( -1.785 -17.717 -5.391) 18.605 9.385 ( -5.205 1.621 3.375) 6.412 9.585 ( -2.242 -5.426 -3.108) 6.643 10.013 ( 2.773 4.440 13.083) 14.092 10.239 ( 5.014 2.110 0.191) 5.443 11.554 ( -12.444 -9.043 5.077) 16.199 11.876 ( -33.122 -14.322 -12.801) 38.289 14.147 ( 11.793 9.112 5.409) 15.854 14.727 ( 0.243 4.014 -5.341) 6.686 15.364 ( 9.120 -0.872 6.370) 11.158 15.488 ( -9.373 -2.409 6.283) 11.538 16.364 ( -11.612 -3.678 -7.181) 14.139 16.579 ( 0.742 -6.480 5.959) 8.835 18.867 ( 0.678 0.985 -5.290) 5.424 19.229 ( -0.796 -6.657 -10.086) 12.111 28.685 ( -1.479 -3.727 3.356) 5.229 28.933 ( -6.390 -5.721 10.177) 13.309 29.291 ( 1.500 5.386 -10.102) 11.546 29.795 ( -3.702 -4.574 -4.740) 7.556 30.383 ( 2.255 10.484 18.378) 21.278 30.545 ( 12.661 4.976 23.780) 27.396 31.875 ( 3.209 12.839 0.141) 13.235 33.550 ( -11.444 -19.046 -23.773) 32.540 ======================= Grid point 63 (36/125) ======================= q-point: (-0.17 -0.05 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.456 ( 18.131 28.049 -0.457) 33.402 4.932 ( 8.575 4.976 -5.104) 11.151 5.178 ( 0.281 5.537 3.953) 6.809 5.504 ( 5.447 -7.617 13.062) 16.071 6.298 ( 9.554 11.293 0.079) 14.793 6.693 ( -11.640 -2.644 -10.505) 15.901 6.819 ( -0.135 26.060 -4.886) 26.515 7.155 ( 5.759 3.826 -17.796) 19.092 7.419 ( -3.499 -2.932 -28.103) 28.471 7.558 ( 17.566 -11.263 2.018) 20.965 8.018 ( -18.655 7.970 -0.049) 20.286 8.379 ( 0.382 -8.793 -8.849) 12.481 8.782 ( -7.243 -12.703 -3.206) 14.970 8.883 ( 11.768 -2.477 -1.352) 12.102 9.260 ( -3.032 -1.510 -11.080) 11.586 9.372 ( -3.288 -8.817 0.793) 9.443 10.319 ( 9.042 13.223 2.244) 16.176 10.522 ( 7.196 9.190 -0.983) 11.713 11.064 ( -22.439 -11.144 -6.425) 25.865 11.122 ( -11.797 -10.150 3.227) 15.893 14.515 ( 7.440 9.092 5.470) 12.959 14.752 ( -2.885 -1.417 5.506) 6.375 15.343 ( -4.031 2.925 -0.677) 5.026 15.418 ( -0.834 -2.457 6.147) 6.672 16.188 ( -3.050 1.096 -4.323) 5.403 16.448 ( 3.339 -9.647 -0.962) 10.253 18.935 ( 2.272 2.368 -5.070) 6.040 19.088 ( -0.513 -6.081 -8.056) 10.106 28.641 ( 0.378 0.194 7.039) 7.052 28.740 ( -2.932 -4.429 9.522) 10.904 29.441 ( 3.050 5.706 -10.578) 12.400 29.622 ( -5.175 -4.296 -8.945) 11.191 30.556 ( -3.252 8.184 21.194) 22.951 30.773 ( 7.837 -1.798 25.305) 26.552 32.188 ( -6.771 20.640 -8.694) 23.397 33.057 ( 4.112 -22.690 -18.619) 29.638 ======================= Grid point 67 (37/125) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -0.000 -0.000 -50.222) 50.222 0.976 ( -0.000 -0.000 -50.222) 50.222 2.018 ( -0.000 -0.000 -103.832) 103.832 3.587 ( -0.000 -0.000 -6.364) 6.364 5.245 ( 0.000 0.000 6.623) 6.623 5.245 ( 0.000 0.000 6.623) 6.623 6.598 ( 0.000 0.000 17.984) 17.984 6.598 ( 0.000 0.000 17.984) 17.984 7.421 ( -0.000 -0.000 -19.446) 19.446 7.479 ( -0.000 -0.000 -2.364) 2.364 8.349 ( -0.000 -0.000 -16.618) 16.618 8.349 ( -0.000 -0.000 -16.618) 16.618 9.121 ( -0.000 -0.000 -2.291) 2.291 9.674 ( 0.000 0.000 1.233) 1.233 9.674 ( 0.000 0.000 1.233) 1.233 10.010 ( 0.000 0.000 17.912) 17.912 10.352 ( -0.000 -0.000 -2.249) 2.249 10.352 ( -0.000 -0.000 -2.249) 2.249 12.248 ( 0.000 0.000 3.839) 3.839 13.511 ( 0.000 0.000 11.100) 11.100 14.444 ( -0.000 -0.000 -7.083) 7.083 14.444 ( -0.000 -0.000 -7.083) 7.083 14.789 ( 0.000 0.000 5.537) 5.537 16.158 ( 0.000 0.000 10.840) 10.840 16.791 ( 0.000 0.000 6.755) 6.755 16.791 ( 0.000 0.000 6.755) 6.755 19.179 ( -0.000 -0.000 -9.095) 9.095 19.339 ( -0.000 -0.000 -0.280) 0.280 28.891 ( -0.000 -0.000 -3.732) 3.732 28.891 ( -0.000 -0.000 -3.732) 3.732 29.038 ( -0.000 -0.000 -2.372) 2.372 29.571 ( 0.000 0.000 4.003) 4.003 30.104 ( 0.000 0.000 3.200) 3.200 30.104 ( 0.000 0.000 3.200) 3.200 31.587 ( 0.000 0.000 5.127) 5.127 35.036 ( -0.000 -0.000 -0.962) 0.962 ======================= Grid point 68 (38/125) ======================= q-point: (-0.06 -0.06 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 27.955 27.955 -23.440) 45.961 1.868 ( 35.211 35.211 -26.387) 56.356 2.830 ( 33.482 33.482 -76.664) 90.108 3.834 ( 12.243 12.243 -5.246) 18.092 5.381 ( 6.823 6.823 8.024) 12.549 5.420 ( 8.511 8.511 6.505) 13.682 6.756 ( 4.781 4.781 13.154) 14.790 6.762 ( 7.948 7.948 18.597) 21.729 7.328 ( -4.257 -4.257 -20.641) 21.502 7.438 ( -2.223 -2.223 -2.552) 4.049 8.325 ( -1.641 -1.641 -16.260) 16.424 8.736 ( 7.231 7.231 18.277) 20.943 9.199 ( 5.056 5.056 1.816) 7.378 9.508 ( -8.295 -8.295 1.435) 11.818 9.564 ( -5.182 -5.182 1.573) 7.495 9.921 ( -4.580 -4.580 9.229) 11.275 10.235 ( -4.016 -4.016 -5.242) 7.729 10.317 ( -1.808 -1.808 3.424) 4.273 12.145 ( -5.332 -5.332 3.679) 8.391 12.985 ( -35.811 -35.811 -53.280) 73.509 13.700 ( 8.119 8.119 8.368) 14.208 14.478 ( 1.821 1.821 -6.453) 6.948 15.025 ( 5.480 5.480 1.873) 7.973 16.055 ( -5.021 -5.021 9.807) 12.108 16.767 ( -6.540 -6.540 -4.300) 10.200 16.797 ( -0.099 -0.099 7.008) 7.009 18.819 ( -6.920 -6.920 -15.780) 18.568 19.150 ( -1.485 -1.485 -8.910) 9.154 28.854 ( -1.704 -1.704 -0.627) 2.490 29.040 ( 0.242 0.242 -5.127) 5.138 29.446 ( -2.157 -2.157 11.691) 12.082 29.995 ( -4.725 -4.725 -0.736) 6.723 30.215 ( 5.586 5.586 3.711) 8.728 30.259 ( 29.648 29.648 55.873) 69.856 31.648 ( 3.088 3.088 4.402) 6.201 33.995 ( -27.632 -27.632 -50.218) 63.631 ======================= Grid point 69 (39/125) ======================= q-point: (-0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.765 ( 34.658 34.658 -0.647) 49.018 3.248 ( 35.529 35.529 -14.676) 52.346 4.186 ( 35.997 35.997 -55.686) 75.449 4.425 ( 17.435 17.435 -2.515) 24.785 5.702 ( 8.711 8.711 13.257) 18.097 5.834 ( 12.486 12.486 6.235) 18.726 6.928 ( -4.554 -4.554 -10.343) 12.184 6.969 ( 6.981 6.981 8.279) 12.885 7.288 ( -3.238 -3.238 -1.303) 4.761 7.359 ( 7.627 7.627 5.691) 12.195 8.214 ( -3.303 -3.303 -15.283) 15.981 8.699 ( -6.456 -6.456 5.810) 10.822 9.084 ( -13.442 -13.442 -3.252) 19.286 9.163 ( -9.661 -9.661 -3.765) 14.172 9.585 ( 6.756 6.756 18.891) 21.169 9.670 ( -8.701 -8.701 -1.265) 12.369 10.158 ( 0.788 0.788 -1.850) 2.160 10.238 ( -1.645 -1.645 8.287) 8.608 11.854 ( -9.774 -9.774 3.258) 14.201 11.895 ( -24.664 -24.664 -41.888) 54.509 14.090 ( 11.529 11.529 9.825) 19.035 14.588 ( 4.045 4.045 -4.351) 7.187 15.285 ( 8.067 8.067 4.521) 12.272 15.809 ( -7.628 -7.628 7.534) 13.158 16.369 ( -12.438 -12.438 -13.385) 22.103 16.745 ( -3.039 -3.039 6.498) 7.790 18.758 ( 0.995 0.995 -4.406) 4.625 19.073 ( -2.457 -2.457 -8.135) 8.846 28.789 ( -1.360 -1.360 4.070) 4.502 29.070 ( 1.520 1.520 -8.799) 9.058 29.281 ( -5.715 -5.715 12.410) 14.810 29.774 ( -6.241 -6.241 -6.869) 11.184 30.500 ( 9.068 9.068 6.066) 14.187 30.994 ( 11.677 11.677 46.855) 49.680 31.806 ( 5.018 5.018 1.503) 7.254 33.216 ( -16.041 -16.041 -40.715) 46.608 ======================= Grid point 70 (40/125) ======================= q-point: (-0.06 -0.06 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.019 ( 30.001 30.001 3.727) 42.591 4.432 ( 24.552 24.552 -8.588) 35.768 5.052 ( 14.466 14.466 0.635) 20.468 5.467 ( 30.108 30.108 -38.052) 57.105 5.864 ( -3.123 -3.123 19.304) 19.803 6.320 ( 12.854 12.854 3.246) 18.466 6.671 ( -6.845 -6.845 -21.748) 23.805 7.083 ( -5.239 -5.239 -9.360) 11.937 7.261 ( 6.980 6.980 7.179) 12.206 7.562 ( -2.242 -2.242 14.252) 14.600 8.225 ( -1.081 -1.081 -1.900) 2.439 8.373 ( -9.555 -9.555 -2.305) 13.708 8.676 ( 0.891 0.891 -10.186) 10.264 8.777 ( -7.808 -7.808 -4.756) 12.023 9.263 ( -12.043 -12.043 -5.174) 17.800 9.677 ( -3.951 -3.951 22.025) 22.723 10.239 ( 1.860 1.860 1.552) 3.054 10.343 ( 7.795 7.795 -1.041) 11.073 11.063 ( -17.348 -17.348 -32.278) 40.544 11.426 ( -12.406 -12.406 2.562) 17.730 14.531 ( 11.222 11.222 11.173) 19.408 14.781 ( 5.720 5.720 0.893) 8.139 15.501 ( -8.046 -8.046 2.961) 11.758 15.531 ( 0.739 0.739 7.446) 7.519 15.998 ( -2.506 -2.506 -15.779) 16.172 16.552 ( -7.116 -7.116 4.268) 10.931 18.814 ( 1.701 1.701 -2.997) 3.842 18.975 ( -2.579 -2.579 -6.530) 7.479 28.775 ( 0.884 0.884 8.035) 8.132 29.052 ( -5.881 -5.881 12.918) 15.364 29.163 ( 3.402 3.402 -11.058) 12.059 29.539 ( -6.000 -6.000 -10.738) 13.686 30.869 ( 9.767 9.767 12.741) 18.791 31.252 ( 2.329 2.329 37.394) 37.539 32.017 ( 6.047 6.047 -5.865) 10.370 32.680 ( -12.389 -12.389 -31.433) 35.986 ======================= Grid point 71 (41/125) ======================= q-point: (-0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 187 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.837 ( -7.433 -7.433 -2.002) 10.701 4.837 ( 7.433 7.433 -2.002) 10.701 5.504 ( -10.837 -10.837 9.403) 17.980 5.504 ( 10.837 10.837 9.403) 17.980 6.327 ( -13.888 -13.888 -15.799) 25.207 6.327 ( 13.888 13.888 -15.799) 25.207 6.808 ( -11.437 -11.437 -12.605) 20.506 6.808 ( 11.437 11.437 -12.605) 20.506 7.419 ( -1.876 -1.876 6.337) 6.870 7.419 ( 1.876 1.876 6.337) 6.870 8.088 ( -2.244 -2.244 -4.429) 5.448 8.088 ( 2.244 2.244 -4.429) 5.448 8.777 ( -7.072 -7.072 -0.546) 10.016 8.777 ( 7.072 7.072 -0.546) 10.016 9.260 ( -15.990 -15.990 6.106) 23.423 9.260 ( 15.990 15.990 6.106) 23.423 10.379 ( -5.234 -5.234 -13.287) 15.210 10.379 ( 5.234 5.234 -13.287) 15.210 10.961 ( -10.495 -10.495 -0.970) 14.874 10.961 ( 10.495 10.495 -0.970) 14.874 14.873 ( -4.007 -4.007 13.318) 14.473 14.873 ( 4.007 4.007 13.318) 14.473 15.347 ( -2.849 -2.849 -6.829) 7.929 15.347 ( 2.849 2.849 -6.829) 7.929 16.226 ( -9.326 -9.326 -0.785) 13.212 16.226 ( 9.326 9.326 -0.785) 13.212 18.885 ( -2.072 -2.072 -4.466) 5.341 18.885 ( 2.072 2.072 -4.466) 5.341 28.864 ( -3.747 -3.747 11.165) 12.358 28.864 ( 3.747 3.747 11.165) 12.358 29.326 ( -5.087 -5.087 -11.840) 13.854 29.326 ( 5.087 5.087 -11.840) 13.854 31.182 ( -5.248 -5.248 25.606) 26.660 31.182 ( 5.248 5.248 25.606) 26.660 32.284 ( -7.285 -7.285 -19.345) 21.917 32.284 ( 7.285 7.285 -19.345) 21.917 ======================= Grid point 76 (42/125) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -0.000 30.750 0.000) 30.750 1.044 ( -0.000 54.483 0.000) 54.483 1.593 ( -0.000 82.669 0.000) 82.669 3.660 ( -0.000 13.714 0.000) 13.714 5.393 ( -0.000 8.080 0.000) 8.080 5.399 ( -0.000 8.771 0.000) 8.771 6.802 ( -0.000 0.324 0.000) 0.324 6.917 ( -0.000 12.082 0.000) 12.082 7.187 ( 0.000 -4.244 -0.000) 4.244 7.436 ( 0.000 -2.086 -0.000) 2.086 8.134 ( 0.000 -2.582 -0.000) 2.582 9.125 ( -0.000 2.719 0.000) 2.719 9.508 ( 0.000 -15.314 -0.000) 15.314 9.675 ( 0.000 -1.292 -0.000) 1.292 9.783 ( 0.000 -6.217 -0.000) 6.217 9.825 ( -0.000 3.924 0.000) 3.924 10.135 ( 0.000 -5.004 -0.000) 5.004 10.329 ( -0.000 0.077 0.000) 0.077 12.016 ( 0.000 -18.944 -0.000) 18.944 12.232 ( 0.000 -5.486 -0.000) 5.486 13.712 ( -0.000 9.209 0.000) 9.209 14.372 ( 0.000 -0.329 -0.000) 0.329 15.046 ( -0.000 10.097 0.000) 10.097 16.206 ( 0.000 -6.943 -0.000) 6.943 16.763 ( 0.000 -9.323 -0.000) 9.323 16.865 ( -0.000 0.852 0.000) 0.852 18.598 ( -0.000 2.863 0.000) 2.863 19.091 ( -0.000 0.729 0.000) 0.729 28.845 ( 0.000 -0.845 -0.000) 0.845 28.999 ( 0.000 -1.560 -0.000) 1.560 29.591 ( 0.000 -2.177 -0.000) 2.177 30.098 ( 0.000 -3.934 -0.000) 3.934 30.146 ( -0.000 1.130 0.000) 1.130 31.435 ( -0.000 7.342 0.000) 7.342 31.628 ( 0.000 -1.054 -0.000) 1.054 32.969 ( 0.000 -2.623 -0.000) 2.623 ======================= Grid point 77 (43/125) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 64.565 18.225 -0.000) 67.088 2.296 ( 23.442 46.058 0.000) 51.681 3.176 ( 6.998 74.637 0.000) 74.965 4.125 ( 10.363 22.419 0.000) 24.698 5.666 ( 7.077 12.339 0.000) 14.224 5.707 ( 7.220 14.949 0.000) 16.601 6.892 ( 7.501 1.848 -0.000) 7.725 6.956 ( -9.763 -8.686 0.000) 13.068 7.297 ( 7.292 20.380 0.000) 21.646 7.349 ( -3.008 -4.349 -0.000) 5.288 8.061 ( -1.016 -5.741 -0.000) 5.830 9.009 ( -13.328 -1.010 0.000) 13.366 9.110 ( -0.867 -25.488 -0.000) 25.503 9.477 ( -15.440 -1.817 0.000) 15.547 9.739 ( 4.252 -10.987 -0.000) 11.781 9.948 ( 3.601 3.578 -0.000) 5.076 9.954 ( -1.343 -0.147 0.000) 1.351 10.345 ( 0.108 -1.743 -0.000) 1.747 11.522 ( -3.795 -29.609 -0.000) 29.851 12.030 ( -5.168 -10.385 -0.000) 11.600 14.005 ( 7.498 12.264 0.000) 14.374 14.433 ( 6.266 0.453 -0.000) 6.282 15.279 ( -1.598 17.167 0.000) 17.241 15.976 ( -2.310 -14.033 -0.000) 14.222 16.444 ( -9.689 -12.643 -0.000) 15.928 16.866 ( -2.255 0.162 0.000) 2.261 18.679 ( 1.498 3.301 0.000) 3.625 19.053 ( -4.311 0.491 0.000) 4.339 28.839 ( 1.349 -1.033 -0.000) 1.699 28.959 ( -0.418 -1.437 -0.000) 1.496 29.510 ( -2.051 -4.134 -0.000) 4.615 29.841 ( -9.987 -7.756 0.000) 12.645 30.345 ( 11.898 3.978 -0.000) 12.546 31.651 ( 2.330 11.098 0.000) 11.340 31.688 ( 8.191 -2.847 -0.000) 8.672 32.781 ( -11.389 -4.151 0.000) 12.122 ======================= Grid point 78 (44/125) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.477 ( 59.739 15.072 -0.000) 61.611 3.570 ( 25.528 37.529 0.000) 45.388 4.624 ( 10.165 58.605 0.000) 59.480 4.797 ( 12.583 22.597 0.000) 25.864 6.056 ( 11.237 7.876 -0.000) 13.722 6.180 ( 8.706 17.179 0.000) 19.258 6.521 ( -14.365 -12.372 0.000) 18.958 7.147 ( -7.033 -6.748 0.000) 9.747 7.150 ( 11.576 4.822 -0.000) 12.540 7.853 ( -5.679 -8.966 -0.000) 10.613 7.920 ( 15.889 17.916 0.000) 23.947 8.575 ( -0.361 -23.392 -0.000) 23.394 8.634 ( -16.604 -6.662 0.000) 17.890 9.068 ( -22.710 -1.483 0.000) 22.758 9.416 ( -8.290 -14.366 -0.000) 16.586 10.076 ( 2.926 3.059 0.000) 4.233 10.162 ( 10.471 4.128 -0.000) 11.255 10.295 ( -1.758 0.698 0.000) 1.891 10.784 ( -10.381 -31.426 -0.000) 33.097 11.658 ( -9.112 -13.881 -0.000) 16.604 14.393 ( 12.737 6.910 -0.000) 14.491 14.651 ( 8.821 8.164 -0.000) 12.019 15.608 ( -1.612 -20.398 -0.000) 20.462 15.636 ( 1.897 19.601 0.000) 19.692 15.981 ( -15.469 -9.695 0.000) 18.256 16.752 ( -7.919 -2.500 0.000) 8.304 18.760 ( 1.139 2.402 0.000) 2.658 18.968 ( -4.386 -0.364 0.000) 4.401 28.869 ( 2.961 0.265 -0.000) 2.973 28.954 ( 1.215 0.489 -0.000) 1.310 29.364 ( -3.620 -5.289 -0.000) 6.410 29.493 ( -9.262 -8.617 0.000) 12.651 30.715 ( 16.649 5.875 -0.000) 17.655 31.769 ( 10.669 -9.506 -0.000) 14.290 31.892 ( 0.018 11.150 0.000) 11.150 32.433 ( -18.379 -0.806 0.000) 18.397 ======================= Grid point 79 (45/125) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.595 ( 16.088 23.348 0.000) 28.354 4.634 ( 28.821 10.256 -0.000) 30.592 5.366 ( 10.697 12.830 0.000) 16.704 5.627 ( 13.091 10.031 -0.000) 16.492 6.023 ( -14.796 1.795 0.000) 14.904 6.242 ( 4.203 -9.188 -0.000) 10.104 6.613 ( 4.107 13.759 0.000) 14.358 6.874 ( -8.536 -4.541 0.000) 9.669 7.385 ( 7.706 -1.110 -0.000) 7.786 7.561 ( -4.909 -8.948 -0.000) 10.206 8.060 ( 1.963 -4.370 -0.000) 4.791 8.213 ( -14.533 -3.446 0.000) 14.936 8.714 ( -8.576 2.864 0.000) 9.042 8.905 ( 21.862 23.752 0.000) 32.282 8.949 ( -9.839 -14.187 -0.000) 17.265 9.824 ( -20.223 -28.064 -0.000) 34.592 10.167 ( 1.876 1.623 -0.000) 2.481 10.215 ( -0.280 -1.646 -0.000) 1.669 10.687 ( 14.481 9.628 -0.000) 17.389 11.182 ( -11.051 -15.442 -0.000) 18.989 14.757 ( 18.840 1.113 -0.000) 18.872 15.052 ( 7.506 16.050 0.000) 17.718 15.169 ( -0.862 -22.312 -0.000) 22.329 15.510 ( -17.386 -7.054 0.000) 18.762 16.067 ( 4.662 18.298 0.000) 18.882 16.471 ( -13.965 -4.764 0.000) 14.756 18.819 ( 0.735 2.278 0.000) 2.394 18.884 ( -3.246 -0.679 0.000) 3.317 28.974 ( 5.336 2.636 -0.000) 5.952 29.029 ( 3.707 2.207 -0.000) 4.314 29.188 ( -4.133 -4.839 -0.000) 6.364 29.190 ( -6.503 -6.830 -0.000) 9.430 31.177 ( 20.624 4.729 -0.000) 21.159 31.619 ( 3.677 -21.986 -0.000) 22.291 32.058 ( -4.640 10.953 0.000) 11.895 32.166 ( -15.912 8.441 0.000) 18.012 ======================= Grid point 84 (46/125) ======================= q-point: ( 0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 0.000 22.538 31.592) 38.808 2.345 ( 0.000 46.252 25.285) 52.712 3.636 ( 0.000 63.459 51.359) 81.638 4.063 ( -0.000 22.883 4.117) 23.250 5.529 ( -0.000 12.016 -6.945) 13.879 5.538 ( -0.000 14.200 -9.567) 17.122 6.587 ( -0.000 -0.455 -19.270) 19.276 7.155 ( -0.000 17.041 -6.181) 18.127 7.289 ( 0.000 -1.566 17.884) 17.952 7.403 ( 0.000 -3.715 2.517) 4.487 8.289 ( 0.000 -3.182 19.201) 19.463 8.885 ( -0.000 6.386 -26.979) 27.724 9.179 ( 0.000 -23.353 -3.919) 23.679 9.224 ( 0.000 5.232 2.506) 5.801 9.629 ( -0.000 -2.225 -1.046) 2.458 9.785 ( 0.000 -12.259 -3.636) 12.787 10.166 ( -0.000 -4.047 -3.799) 5.551 10.346 ( 0.000 -0.334 1.540) 1.575 12.046 ( 0.000 -10.306 -3.432) 10.862 12.344 ( 0.000 -48.208 51.881) 70.821 13.839 ( -0.000 13.687 -8.512) 16.118 14.432 ( 0.000 -0.596 7.049) 7.075 15.254 ( -0.000 15.614 -4.418) 16.227 15.936 ( -0.000 -12.180 -7.238) 14.168 16.622 ( 0.000 -14.044 6.007) 15.275 16.823 ( -0.000 1.681 -6.680) 6.888 18.747 ( 0.000 -1.737 7.991) 8.177 19.208 ( 0.000 0.785 9.469) 9.501 28.858 ( 0.000 -1.610 3.630) 3.971 28.985 ( 0.000 -2.028 2.031) 2.870 29.405 ( -0.000 -4.818 -10.961) 11.973 30.023 ( 0.000 -4.668 2.462) 5.277 30.146 ( -0.000 2.286 -3.261) 3.983 30.653 ( -0.000 28.460 -52.329) 59.567 31.667 ( -0.000 2.688 -3.572) 4.470 33.688 ( 0.000 -23.560 45.778) 51.485 ======================= Grid point 85 (47/125) ======================= q-point: ( 0.18 -0.07 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( 44.178 21.781 13.193) 50.992 3.379 ( 17.449 40.768 18.841) 48.181 4.621 ( 6.658 26.410 1.396) 27.272 4.864 ( 4.874 56.793 35.609) 67.210 5.761 ( 3.006 7.783 -12.078) 14.680 5.917 ( 7.345 15.847 -10.849) 20.562 6.698 ( 11.140 -0.276 -17.669) 20.889 7.026 ( -6.672 -7.792 21.775) 24.071 7.290 ( -3.525 -4.526 3.634) 6.791 7.632 ( 0.111 20.907 -4.956) 21.486 8.179 ( -2.991 -6.384 17.807) 19.152 8.631 ( 1.124 -24.881 5.725) 25.556 8.822 ( -12.210 -2.785 -15.600) 20.005 9.402 ( -5.452 -0.845 -4.307) 6.999 9.514 ( -3.521 -11.275 -4.345) 12.586 9.551 ( 6.988 0.040 -2.873) 7.555 10.121 ( 0.808 -0.981 -3.579) 3.798 10.303 ( -2.893 0.494 -1.475) 3.285 11.483 ( -2.654 -38.963 41.556) 57.027 11.764 ( -4.814 -14.111 -2.741) 15.160 14.155 ( 4.590 12.639 -7.491) 15.392 14.501 ( 7.579 1.508 4.587) 8.986 15.516 ( -1.601 6.946 -6.554) 9.683 15.652 ( -2.186 -8.527 -4.373) 9.829 16.299 ( -5.686 -12.020 7.921) 15.478 16.818 ( -4.552 1.396 -6.035) 7.687 18.770 ( 0.621 2.258 2.982) 3.791 19.157 ( -5.510 0.334 8.952) 10.517 28.794 ( -1.865 -1.509 -1.125) 2.649 29.003 ( 4.334 -1.370 5.379) 7.042 29.264 ( -3.596 -5.879 -11.058) 13.030 29.791 ( -7.685 -6.905 7.361) 12.686 30.359 ( 13.029 2.558 -5.018) 14.194 31.097 ( 5.588 11.309 -40.286) 42.215 31.757 ( 3.405 2.857 -4.222) 6.130 33.269 ( -11.566 -8.231 36.157) 38.844 ======================= Grid point 86 (48/125) ======================= q-point: ( 0.18 -0.07 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.747 ( 47.623 18.844 0.557) 51.219 4.429 ( 19.834 28.953 14.249) 37.878 5.176 ( 3.381 15.096 -3.249) 15.808 5.735 ( 0.693 10.963 7.804) 13.475 5.954 ( 4.129 20.948 3.331) 21.610 6.338 ( 8.045 9.939 -9.766) 16.089 6.680 ( -7.797 -7.629 20.544) 23.260 6.980 ( 11.978 -3.756 -12.514) 17.725 7.137 ( -4.233 -2.423 7.878) 9.266 7.761 ( -5.377 -1.160 2.980) 6.256 7.912 ( 4.174 -14.494 1.369) 15.145 8.492 ( -14.333 -2.187 -2.511) 14.715 8.649 ( 9.782 14.818 6.438) 18.887 9.082 ( -18.976 -5.276 2.056) 19.803 9.145 ( -4.415 -12.094 5.160) 13.870 9.680 ( -2.840 -3.101 -14.513) 15.110 10.176 ( 5.057 -0.053 -0.628) 5.096 10.360 ( 4.737 5.111 0.323) 6.976 10.809 ( -1.182 -23.982 30.345) 38.695 11.349 ( -8.147 -16.006 -1.667) 18.038 14.431 ( 9.111 3.502 -2.806) 10.156 14.795 ( 9.965 9.404 -5.674) 14.830 15.221 ( 1.038 -20.069 3.625) 20.420 15.665 ( -7.432 -1.929 -9.807) 12.456 16.132 ( -3.599 9.743 6.051) 12.021 16.689 ( -10.965 0.723 -3.431) 11.511 18.832 ( 0.775 2.677 2.507) 3.749 19.044 ( -6.011 0.017 7.608) 9.696 28.767 ( 0.883 -0.060 -6.288) 6.350 29.020 ( -1.488 -5.200 -8.204) 9.827 29.140 ( 2.425 0.601 6.055) 6.551 29.525 ( -5.586 -7.511 10.896) 14.365 30.674 ( 15.097 1.035 -11.217) 18.836 31.281 ( 4.955 -2.165 -24.851) 25.433 31.872 ( 2.809 2.218 -6.331) 7.273 32.958 ( -15.802 3.760 29.322) 33.521 ======================= Grid point 87 (49/125) ======================= q-point: ( 0.18 -0.07 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.703 ( 5.516 -5.516 -1.947) 8.041 4.976 ( -3.584 3.584 -0.614) 5.106 5.041 ( 14.448 -14.448 -3.719) 20.769 5.850 ( -8.307 8.307 0.548) 11.761 6.294 ( -1.789 1.789 10.908) 11.198 6.349 ( 4.307 -4.307 33.153) 33.708 6.577 ( -0.257 0.257 -13.723) 13.728 7.019 ( -2.683 2.683 6.353) 7.399 7.082 ( 7.165 -7.165 -13.788) 17.111 7.660 ( -2.892 2.892 12.272) 12.936 7.967 ( 5.484 -5.484 -11.146) 13.579 8.286 ( -4.104 4.104 7.824) 9.741 8.706 ( -4.542 4.542 -1.367) 6.567 8.952 ( -3.971 3.971 11.180) 12.511 9.227 ( -0.712 0.712 -0.846) 1.315 9.344 ( -2.766 2.766 -4.985) 6.336 10.254 ( 4.095 -4.095 9.606) 11.217 10.381 ( 1.934 -1.934 12.166) 12.469 10.813 ( 6.002 -6.002 -2.282) 8.790 10.938 ( 2.238 -2.238 3.218) 4.514 14.609 ( 6.067 -6.067 -5.318) 10.094 14.924 ( 7.646 -7.646 -0.996) 10.859 15.130 ( 0.982 -0.982 -3.604) 3.862 15.442 ( 0.157 -0.157 0.404) 0.461 16.316 ( -7.345 7.345 -6.247) 12.122 16.505 ( -9.003 9.003 3.484) 13.200 18.883 ( -0.723 0.723 2.691) 2.879 18.966 ( -3.020 3.020 6.976) 8.179 28.806 ( 1.720 -1.720 -10.064) 10.354 28.901 ( -0.506 0.506 -9.803) 9.829 29.258 ( 2.566 -2.566 11.778) 12.324 29.330 ( 0.801 -0.801 11.105) 11.163 30.867 ( 7.647 -7.647 -19.864) 22.617 31.273 ( 6.533 -6.533 -11.399) 14.673 31.923 ( 0.089 -0.089 -7.437) 7.438 32.840 ( -13.322 13.322 25.849) 31.986 ======================= Grid point 93 (50/125) ======================= q-point: ( 0.30 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( 0.000 17.754 33.738) 38.124 3.643 ( 0.000 37.084 25.462) 44.983 4.609 ( -0.000 24.432 3.884) 24.739 5.490 ( -0.000 8.640 -20.422) 22.175 5.505 ( -0.000 14.110 -3.655) 14.576 5.740 ( 0.000 34.430 47.295) 58.500 6.191 ( -0.000 1.306 -19.871) 19.914 7.397 ( -0.000 23.827 -8.904) 25.436 7.403 ( 0.000 -3.075 4.558) 5.498 7.748 ( 0.000 1.793 29.647) 29.701 8.486 ( -0.000 -17.000 -12.750) 21.250 8.620 ( 0.000 -2.262 17.958) 18.100 8.771 ( 0.000 -15.996 8.621) 18.171 9.422 ( 0.000 6.703 5.141) 8.447 9.496 ( 0.000 -10.131 -3.406) 10.688 9.575 ( 0.000 -1.480 1.081) 1.833 9.925 ( -0.000 -1.579 -12.641) 12.739 10.353 ( 0.000 -1.790 0.596) 1.886 11.736 ( 0.000 -12.731 -4.954) 13.661 12.086 ( 0.000 -42.929 12.817) 44.802 13.965 ( -0.000 13.462 -4.897) 14.325 14.610 ( 0.000 -0.813 12.448) 12.474 15.433 ( -0.000 10.761 -4.138) 11.529 15.539 ( -0.000 -11.925 -8.136) 14.436 16.454 ( 0.000 -11.820 2.906) 12.172 16.681 ( -0.000 2.304 -11.773) 11.996 18.850 ( 0.000 -0.564 5.577) 5.605 19.429 ( 0.000 0.106 11.344) 11.345 28.916 ( 0.000 -2.183 5.864) 6.257 28.971 ( 0.000 -4.397 -0.199) 4.401 29.115 ( -0.000 -3.033 -6.690) 7.345 29.995 ( 0.000 -5.010 3.263) 5.979 30.112 ( -0.000 3.165 -5.596) 6.429 30.318 ( -0.000 17.719 -31.185) 35.867 31.617 ( -0.000 1.663 -5.719) 5.956 33.979 ( 0.000 -13.000 24.231) 27.498 ======================= Grid point 94 (51/125) ======================= q-point: ( 0.30 -0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.185 ( 29.520 18.009 21.977) 40.973 4.422 ( 11.930 29.630 17.188) 36.272 5.089 ( 0.260 20.348 -2.457) 20.498 5.545 ( 0.987 0.695 -14.231) 14.282 5.794 ( 13.944 2.985 -21.022) 25.403 6.247 ( 2.238 8.335 -5.605) 10.290 6.457 ( 7.516 16.001 17.385) 24.794 7.341 ( -3.368 -0.905 8.925) 9.582 7.493 ( -3.820 -0.497 23.111) 23.430 7.794 ( 0.781 -22.570 17.764) 28.733 8.071 ( -12.615 9.559 -9.706) 18.567 8.627 ( -0.693 -0.971 5.716) 5.840 8.699 ( 5.140 5.519 11.540) 13.786 9.223 ( -3.581 -10.104 3.551) 11.293 9.432 ( -7.603 -0.838 1.945) 7.893 9.639 ( 1.564 4.321 6.275) 7.778 9.994 ( 3.724 3.659 -9.854) 11.152 10.287 ( -0.904 -0.095 -1.849) 2.061 11.303 ( -0.816 -36.792 13.442) 39.180 11.433 ( -4.665 -14.128 -2.127) 15.030 14.251 ( 3.376 11.542 -6.806) 13.818 14.640 ( 4.307 -0.233 8.013) 9.100 15.252 ( 1.054 -15.319 1.657) 15.444 15.563 ( -3.448 2.439 -9.130) 10.059 16.281 ( -2.928 -1.034 1.935) 3.658 16.702 ( -2.941 2.390 -9.626) 10.345 18.881 ( 0.662 2.585 3.911) 4.734 19.358 ( -5.921 -0.589 11.092) 12.587 28.753 ( -5.944 -2.002 -0.390) 6.284 28.901 ( -2.063 -5.149 -6.361) 8.439 29.173 ( 7.346 0.370 5.704) 9.308 29.798 ( -4.934 -7.183 6.661) 10.969 30.255 ( 6.497 2.191 -10.232) 12.317 30.639 ( 6.223 8.083 -27.190) 29.041 31.682 ( 5.352 -0.928 -5.373) 7.640 33.733 ( -10.503 -1.442 23.085) 25.404 ======================= Grid point 95 (52/125) ======================= q-point: ( 0.30 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.157 ( 35.094 15.138 6.903) 38.838 4.894 ( -3.898 -12.075 -3.232) 13.094 5.196 ( 2.865 7.625 10.195) 13.049 5.768 ( 2.007 13.633 -10.894) 17.566 6.128 ( 17.693 -1.694 -15.342) 23.479 6.391 ( 7.730 -2.102 -20.539) 22.046 6.583 ( -4.163 -3.561 8.133) 9.806 7.014 ( 2.865 -27.042 -2.708) 27.328 7.428 ( -6.918 2.520 47.866) 48.429 7.621 ( 9.189 -0.248 0.113) 9.193 8.033 ( -11.147 8.191 9.600) 16.837 8.575 ( -4.838 3.505 11.483) 12.944 8.966 ( -12.318 2.521 5.584) 13.758 9.117 ( 8.127 16.351 3.430) 18.579 9.297 ( -5.447 1.920 11.886) 13.215 9.545 ( -13.621 -2.085 2.861) 14.074 10.187 ( 10.568 1.485 -1.759) 10.816 10.428 ( 9.659 1.553 -2.405) 10.074 10.707 ( 0.587 -22.718 5.301) 23.336 11.070 ( -6.526 -10.073 2.103) 12.185 14.488 ( 5.349 4.867 -0.564) 7.254 14.677 ( 1.004 -5.203 -7.284) 9.007 15.118 ( 8.641 -5.649 10.275) 14.566 15.421 ( -4.237 -6.244 -6.097) 9.701 16.297 ( -5.625 8.436 -6.714) 12.161 16.669 ( -5.551 3.545 -4.213) 7.818 18.951 ( 0.845 2.347 4.372) 5.034 19.232 ( -6.522 1.417 9.913) 11.950 28.651 ( -1.823 -0.813 -4.445) 4.873 28.782 ( -3.118 -0.763 -6.517) 7.265 29.344 ( 8.418 1.236 9.547) 12.788 29.572 ( -2.977 -8.185 9.215) 12.680 30.386 ( 4.786 -0.733 -16.492) 17.188 30.828 ( 5.664 -0.540 -20.705) 21.473 31.753 ( 7.047 -4.744 -4.025) 9.401 33.563 ( -14.108 9.105 21.000) 26.888 ======================= Grid point 101 (53/125) ======================= q-point: ( 0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.453 ( 0.000 14.007 30.345) 33.422 4.640 ( 0.000 23.095 15.875) 28.025 4.998 ( -0.000 8.869 -16.700) 18.909 5.156 ( -0.000 7.376 -8.644) 11.363 5.402 ( -0.000 -1.315 -7.221) 7.339 5.868 ( -0.000 1.209 -18.830) 18.869 6.914 ( 0.000 -3.802 21.032) 21.373 7.468 ( 0.000 0.732 4.164) 4.228 7.640 ( -0.000 0.785 -1.067) 1.325 7.969 ( 0.000 -3.605 1.875) 4.064 8.554 ( 0.000 9.233 30.024) 31.412 8.844 ( 0.000 -1.296 9.100) 9.192 8.895 ( 0.000 2.960 24.162) 24.343 9.315 ( -0.000 2.079 -3.904) 4.423 9.486 ( -0.000 -0.215 -0.665) 0.699 9.716 ( -0.000 4.722 -10.134) 11.181 9.803 ( 0.000 6.792 11.937) 13.734 10.277 ( -0.000 -4.633 -2.786) 5.406 11.284 ( -0.000 -36.035 -15.461) 39.212 11.438 ( 0.000 -9.437 -1.864) 9.620 14.101 ( -0.000 7.128 -3.398) 7.897 14.856 ( 0.000 -0.940 14.081) 14.112 15.246 ( 0.000 -7.323 -1.226) 7.425 15.488 ( -0.000 0.933 -1.790) 2.019 16.321 ( 0.000 -3.910 -0.769) 3.985 16.473 ( -0.000 2.206 -13.798) 13.973 18.950 ( 0.000 1.709 3.667) 4.045 19.614 ( 0.000 -0.968 8.349) 8.405 28.794 ( -0.000 -5.709 -2.550) 6.253 28.992 ( 0.000 -2.132 6.225) 6.580 29.083 ( -0.000 1.942 -0.593) 2.030 29.932 ( 0.000 -6.597 0.991) 6.671 30.055 ( -0.000 3.114 -6.442) 7.155 30.110 ( -0.000 9.859 -17.071) 19.713 31.515 ( -0.000 -1.679 -4.707) 4.997 34.189 ( 0.000 -2.265 13.460) 13.649 ======================= Grid point 102 (54/125) ======================= q-point: ( 0.42 -0.08 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.915 ( 18.895 13.228 21.671) 31.648 4.913 ( -2.933 -2.541 -3.516) 5.236 5.214 ( 16.630 6.610 -14.460) 23.008 5.316 ( 2.794 3.019 -5.702) 7.030 5.547 ( 8.213 9.457 -8.351) 15.054 5.887 ( 2.918 -3.657 -21.123) 21.635 6.618 ( -0.879 -28.570 -8.439) 29.803 7.142 ( 3.357 -29.060 22.427) 36.861 7.549 ( 3.591 3.488 3.359) 6.028 8.226 ( -5.859 17.324 7.434) 19.741 8.544 ( -12.950 3.706 20.001) 24.114 8.918 ( 2.378 2.961 18.170) 18.562 9.064 ( 0.997 12.939 8.609) 15.573 9.318 ( -10.047 8.591 7.356) 15.128 9.553 ( 2.016 5.935 12.517) 13.998 9.842 ( 2.393 4.200 -8.635) 9.896 9.915 ( -2.265 1.529 7.604) 8.080 10.191 ( 5.078 -3.113 -4.080) 7.219 10.671 ( 0.874 -27.921 -10.348) 29.790 11.240 ( -4.463 -5.988 4.145) 8.541 14.246 ( 4.255 2.636 -8.363) 9.746 14.813 ( -2.333 -1.368 12.658) 12.944 15.155 ( 3.128 -3.429 5.545) 7.231 15.408 ( -1.676 -6.287 -1.036) 6.588 16.276 ( -4.611 3.522 -5.548) 8.028 16.542 ( 1.922 1.938 -11.268) 11.594 19.012 ( 0.855 3.343 3.585) 4.976 19.534 ( -5.372 -0.759 8.182) 9.817 28.679 ( -3.698 -1.438 -0.664) 4.023 28.816 ( -8.365 0.063 0.839) 8.407 29.295 ( 11.827 0.743 4.796) 12.784 29.753 ( -1.561 -9.414 4.352) 10.488 30.083 ( -1.552 3.078 -11.257) 11.773 30.343 ( 6.923 3.343 -15.663) 17.448 31.523 ( 6.827 -5.184 -4.663) 9.758 34.133 ( -9.276 6.286 14.076) 17.992 ======================= Grid point 103 (55/125) ======================= q-point: (-0.58 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.518 ( 4.004 -4.004 1.238) 5.796 4.553 ( 5.630 -5.630 10.500) 13.177 5.443 ( -0.319 0.319 -0.111) 0.465 5.592 ( 9.507 -9.507 -14.063) 19.456 5.806 ( -0.266 0.266 -24.919) 24.922 5.883 ( 11.238 -11.238 -9.069) 18.299 6.047 ( 14.674 -14.674 -22.650) 30.719 6.894 ( 13.968 -13.968 27.099) 33.535 7.643 ( 1.203 -1.203 1.385) 2.194 8.345 ( -10.226 10.226 25.758) 29.540 8.408 ( -11.008 11.008 8.910) 17.937 8.970 ( -0.980 0.980 16.750) 16.808 9.168 ( -8.584 8.584 1.426) 12.223 9.391 ( -8.097 8.097 5.338) 12.634 9.642 ( -6.265 6.265 11.424) 14.458 9.782 ( -3.801 3.801 19.011) 19.757 10.002 ( 10.342 -10.342 -13.313) 19.778 10.293 ( 7.102 -7.102 -2.608) 10.376 10.331 ( 5.176 -5.176 -7.045) 10.160 11.117 ( -2.106 2.106 8.367) 8.881 14.319 ( 3.363 -3.363 -10.166) 11.224 14.763 ( -1.167 1.167 13.014) 13.118 15.232 ( -0.645 0.645 -5.285) 5.363 15.252 ( 6.514 -6.514 11.899) 15.048 16.267 ( -5.742 5.742 -8.764) 11.948 16.584 ( -0.331 0.331 -9.386) 9.397 19.066 ( -0.690 0.690 4.247) 4.357 19.456 ( -3.859 3.859 7.509) 9.282 28.628 ( -2.960 2.960 1.055) 4.317 28.732 ( -3.375 3.375 -1.864) 5.123 29.508 ( 4.179 -4.179 7.046) 9.196 29.555 ( 5.994 -5.994 4.914) 9.797 30.100 ( -1.479 1.479 -12.450) 12.625 30.447 ( 2.737 -2.737 -15.620) 16.093 31.544 ( 8.133 -8.133 -4.152) 12.228 34.100 ( -11.393 11.393 14.072) 21.393 ======================= Grid point 107 (56/125) ======================= q-point: ( 0.42 -0.08 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.491 ( -16.479 16.479 29.442) 37.550 4.079 ( -23.742 23.742 23.888) 41.207 4.618 ( -11.175 11.175 8.559) 17.973 5.286 ( -3.536 3.536 -3.525) 6.118 5.466 ( -13.064 13.064 -8.491) 20.333 6.279 ( -11.596 11.596 -24.536) 29.511 6.365 ( -12.936 12.936 -8.705) 20.260 6.800 ( -19.532 19.532 61.193) 67.139 7.483 ( 2.803 -2.803 5.087) 6.450 8.212 ( 12.419 -12.419 22.516) 28.556 8.557 ( -0.962 0.962 2.893) 3.197 8.722 ( 3.371 -3.371 1.400) 4.968 9.269 ( -8.538 8.538 -20.807) 24.057 9.305 ( 7.538 -7.538 4.010) 11.389 9.418 ( 6.567 -6.567 10.674) 14.149 9.444 ( 0.467 -0.467 6.089) 6.125 10.003 ( 9.509 -9.509 0.427) 13.454 10.173 ( -0.299 0.299 -1.110) 1.187 11.626 ( 8.484 -8.484 -8.047) 14.447 12.241 ( 17.108 -17.108 -27.059) 36.298 14.004 ( -5.192 5.192 7.671) 10.618 14.875 ( 0.850 -0.850 8.284) 8.370 15.200 ( -1.977 1.977 1.800) 3.326 15.453 ( 3.878 -3.878 -8.447) 10.071 16.397 ( -0.071 0.071 -8.238) 8.239 16.563 ( 1.289 -1.289 -6.121) 6.387 19.022 ( 3.050 -3.050 6.643) 7.920 19.445 ( 3.616 -3.616 7.936) 9.441 28.707 ( 5.081 -5.081 -0.484) 7.203 28.910 ( 7.610 -7.610 -6.150) 12.396 29.442 ( -3.191 3.191 8.955) 10.028 29.685 ( -8.205 8.205 -12.713) 17.212 29.992 ( -1.424 1.424 -3.042) 3.648 30.186 ( -4.364 4.364 -7.166) 9.458 31.674 ( -10.794 10.794 -5.025) 16.071 34.195 ( 17.075 -17.075 11.897) 26.919 ======================= Grid point 109 (57/125) ======================= q-point: (-0.47 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.153 ( 0.000 6.282 11.356) 12.978 4.497 ( -0.000 -2.159 -16.818) 16.956 4.915 ( -0.000 -5.311 -9.420) 10.814 5.322 ( -0.000 8.864 -7.072) 11.340 5.331 ( -0.000 4.124 -1.786) 4.494 5.475 ( -0.000 -7.288 -12.895) 14.812 6.539 ( 0.000 -40.152 3.247) 40.283 7.562 ( -0.000 3.489 0.763) 3.572 7.581 ( 0.000 -17.346 22.936) 28.757 8.293 ( -0.000 14.222 0.043) 14.222 8.855 ( -0.000 1.508 -1.867) 2.400 8.949 ( 0.000 0.593 3.159) 3.214 9.158 ( -0.000 11.819 -18.787) 22.196 9.479 ( -0.000 0.188 -0.115) 0.221 9.582 ( 0.000 8.717 4.296) 9.718 10.037 ( -0.000 -6.341 -5.932) 8.683 10.054 ( 0.000 -4.856 -1.063) 4.971 10.153 ( 0.000 2.872 8.525) 8.996 10.510 ( 0.000 3.331 23.024) 23.264 11.380 ( 0.000 -0.042 5.767) 5.767 14.091 ( -0.000 0.536 -3.583) 3.623 15.072 ( 0.000 -0.574 8.471) 8.490 15.212 ( 0.000 1.042 2.180) 2.416 15.440 ( 0.000 -5.636 2.204) 6.051 16.269 ( -0.000 0.998 -9.266) 9.320 16.273 ( 0.000 -0.333 -0.074) 0.341 19.050 ( -0.000 4.036 1.058) 4.173 19.704 ( 0.000 -1.589 3.446) 3.795 28.744 ( 0.000 -0.072 3.669) 3.670 29.067 ( 0.000 -1.143 4.558) 4.699 29.104 ( -0.000 3.140 -2.498) 4.013 29.779 ( 0.000 -7.564 -2.177) 7.871 29.987 ( -0.000 1.816 -5.288) 5.591 30.035 ( -0.000 3.232 -4.859) 5.836 31.388 ( 0.000 -5.448 -0.878) 5.518 34.421 ( 0.000 6.876 6.066) 9.169 ======================= Grid point 110 (58/125) ======================= q-point: (-0.47 -0.09 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.295 ( 7.096 1.675 -12.879) 14.800 4.673 ( -0.255 -11.371 -7.897) 13.846 4.800 ( 25.913 0.312 -7.416) 26.955 5.339 ( 2.108 -12.673 -16.028) 20.541 5.406 ( -0.986 -0.120 -7.405) 7.471 5.508 ( 4.916 4.258 -8.975) 11.084 5.790 ( 2.437 -33.248 0.620) 33.343 7.283 ( 9.474 -18.749 36.943) 42.498 7.638 ( 0.236 2.826 -0.192) 2.843 8.593 ( 2.393 13.344 -12.667) 18.554 8.809 ( -9.196 6.127 2.322) 11.292 8.890 ( -6.267 -4.723 -14.776) 16.731 9.260 ( -3.464 3.672 -8.363) 9.769 9.512 ( 4.122 0.456 -6.056) 7.340 9.721 ( -6.327 9.022 4.106) 11.760 9.882 ( 4.772 -1.004 -2.622) 5.536 10.052 ( 0.598 -5.556 -6.530) 8.594 10.084 ( -6.562 1.886 7.675) 10.273 10.717 ( 1.936 7.149 47.241) 47.818 11.368 ( -3.393 2.637 10.626) 11.463 14.129 ( 2.277 -0.070 -3.860) 4.482 15.030 ( -2.530 -0.299 8.469) 8.844 15.225 ( -2.170 2.498 3.044) 4.497 15.334 ( 2.979 -6.242 4.435) 8.216 16.226 ( -2.250 0.955 -2.618) 3.582 16.351 ( 3.347 -0.532 -9.285) 9.885 19.135 ( 0.085 3.442 2.275) 4.127 19.637 ( -3.902 0.391 2.916) 4.887 28.755 ( -2.646 5.065 4.774) 7.446 28.869 ( -10.414 1.629 2.700) 10.881 29.360 ( 12.614 0.476 0.240) 12.626 29.602 ( -0.354 -10.301 0.318) 10.312 29.980 ( -2.333 2.033 -4.893) 5.789 30.139 ( 4.272 -0.417 -8.746) 9.743 31.337 ( 6.667 -7.467 -1.140) 10.075 34.505 ( -8.356 10.469 7.628) 15.415 ======================= Grid point 114 (59/125) ======================= q-point: ( 0.53 -0.09 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.200 ( -7.979 12.810 18.728) 24.052 4.759 ( -10.569 6.806 7.450) 14.613 4.961 ( -7.096 2.736 9.057) 11.827 5.274 ( 2.520 4.109 0.767) 4.881 5.551 ( -5.473 24.487 -4.877) 25.561 5.954 ( -2.106 22.441 -9.630) 24.511 6.697 ( -38.323 -2.889 -10.805) 39.922 7.517 ( 4.830 0.131 6.258) 7.906 7.912 ( 17.361 7.945 10.343) 21.715 8.385 ( -12.249 -4.897 32.187) 34.785 8.611 ( 0.750 -0.459 -1.704) 1.918 8.779 ( -14.970 2.083 -13.558) 20.304 9.042 ( -0.694 -0.520 -5.545) 5.612 9.206 ( 14.978 -2.579 8.416) 17.373 9.471 ( 8.036 -3.213 4.641) 9.821 9.661 ( -2.293 -6.870 15.036) 16.689 9.932 ( -0.931 -7.483 8.102) 11.068 10.221 ( -5.513 7.182 -0.978) 9.107 11.210 ( 22.280 -9.492 -37.242) 44.423 11.325 ( 7.195 -8.830 -7.021) 13.380 14.216 ( -4.837 8.525 3.202) 10.311 14.975 ( 0.483 -4.172 5.565) 6.972 15.200 ( 4.881 -2.530 -5.249) 7.601 15.300 ( -1.199 -5.979 0.026) 6.098 16.342 ( -0.547 3.490 1.611) 3.883 16.414 ( -0.695 2.962 -7.966) 8.527 19.059 ( 2.554 0.843 2.888) 3.946 19.506 ( 1.155 -8.203 2.731) 8.722 28.623 ( 2.836 -6.985 -0.421) 7.551 28.680 ( 4.768 -7.827 -3.800) 9.921 29.566 ( -0.140 10.647 1.781) 10.796 29.745 ( -8.109 0.905 0.120) 8.160 29.942 ( 1.066 0.260 -2.633) 2.852 30.138 ( -0.880 2.370 -2.104) 3.289 31.806 ( -9.736 18.787 -2.779) 21.342 34.056 ( 11.926 -18.806 3.787) 22.589 ======================= Grid point 117 (60/125) ======================= q-point: (-0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.663 ( -0.000 -6.617 -33.329) 33.980 4.226 ( -0.000 -23.912 -30.062) 38.412 4.588 ( -0.000 -4.911 -6.077) 7.813 5.110 ( -0.000 3.888 -6.544) 7.612 5.261 ( -0.000 -2.101 -7.304) 7.600 5.421 ( 0.000 -5.549 12.474) 13.652 6.013 ( 0.000 -35.177 20.180) 40.554 7.613 ( -0.000 -8.008 -47.519) 48.189 7.614 ( -0.000 3.620 -2.568) 4.438 8.012 ( 0.000 -17.819 24.504) 30.298 8.858 ( -0.000 7.084 -1.113) 7.171 8.989 ( -0.000 1.951 -1.873) 2.704 9.012 ( -0.000 8.547 -14.647) 16.958 9.472 ( -0.000 -0.814 -1.288) 1.524 9.587 ( -0.000 5.300 -16.712) 17.532 9.737 ( -0.000 -6.758 -7.523) 10.113 9.988 ( -0.000 15.667 5.428) 16.581 10.350 ( 0.000 2.322 4.816) 5.346 11.611 ( 0.000 5.573 10.538) 11.920 11.657 ( 0.000 11.909 48.087) 49.540 14.056 ( -0.000 4.105 -2.957) 5.059 15.101 ( -0.000 0.319 -5.876) 5.884 15.275 ( -0.000 -2.605 -1.404) 2.959 15.391 ( 0.000 -0.465 4.756) 4.779 16.216 ( 0.000 -0.667 4.222) 4.274 16.315 ( 0.000 -2.994 7.851) 8.402 19.146 ( -0.000 6.430 -1.276) 6.556 19.688 ( -0.000 -1.245 -2.229) 2.553 28.915 ( 0.000 4.687 7.775) 9.078 29.111 ( 0.000 0.272 0.464) 0.538 29.116 ( -0.000 4.207 -2.560) 4.925 29.575 ( 0.000 -9.696 -2.002) 9.901 29.935 ( -0.000 0.015 -1.491) 1.491 30.010 ( 0.000 -1.310 -0.177) 1.321 31.301 ( 0.000 -6.858 4.559) 8.235 34.673 ( -0.000 12.635 0.605) 12.650 ======================= Grid point 118 (61/125) ======================= q-point: (-0.35 -0.10 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.712 ( 7.757 -7.757 -34.818) 36.505 3.865 ( 15.361 -15.361 -32.722) 39.277 4.559 ( 6.418 -6.418 -18.200) 20.338 5.190 ( -0.464 0.464 -9.578) 9.601 5.244 ( 1.280 -1.280 -7.061) 7.289 5.439 ( 7.314 -7.314 19.609) 22.170 5.549 ( 12.309 -12.309 19.026) 25.787 7.525 ( 10.374 -10.374 -68.403) 69.959 7.652 ( -1.992 1.992 -2.726) 3.920 7.827 ( 8.471 -8.471 43.543) 45.161 8.935 ( -5.653 5.653 -1.932) 8.225 8.956 ( -7.499 7.499 -3.371) 11.128 9.157 ( -4.552 4.552 -15.778) 17.041 9.460 ( 0.996 -0.996 -3.276) 3.566 9.595 ( 0.096 -0.096 -5.306) 5.308 9.706 ( 2.227 -2.227 -10.073) 10.554 10.248 ( -6.119 6.119 6.205) 10.648 10.275 ( -5.887 5.887 4.681) 9.552 11.663 ( -3.591 3.591 12.098) 13.120 11.767 ( -0.958 0.958 49.501) 49.519 14.134 ( -4.143 4.143 0.099) 5.860 15.075 ( -1.575 1.575 -4.528) 5.046 15.232 ( 3.794 -3.794 -5.678) 7.811 15.395 ( -1.754 1.754 8.397) 8.756 16.234 ( 1.564 -1.564 1.997) 2.980 16.263 ( 2.904 -2.904 8.319) 9.277 19.225 ( -2.684 2.684 0.881) 3.897 19.658 ( -1.759 1.759 -2.997) 3.895 28.939 ( -6.188 6.188 0.263) 8.755 29.045 ( -4.994 4.994 9.771) 12.056 29.295 ( 4.955 -4.955 -3.123) 7.672 29.423 ( 4.567 -4.567 -3.089) 7.159 29.945 ( 0.249 -0.249 -0.901) 0.967 29.996 ( 2.738 -2.738 -2.418) 4.565 31.239 ( 5.503 -5.503 4.680) 9.081 34.798 ( -9.187 9.187 2.684) 13.267 ======================= Grid point 121 (62/125) ======================= q-point: (-0.35 -0.10 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.339 ( 6.239 13.367 -9.567) 17.582 4.864 ( 0.863 3.184 1.509) 3.628 5.113 ( 7.068 -1.899 -0.556) 7.340 5.252 ( 1.647 1.537 2.105) 3.083 5.585 ( -0.594 36.782 8.824) 37.830 5.969 ( -1.182 16.776 3.968) 17.279 7.232 ( -26.429 -4.626 -8.018) 28.003 7.389 ( 28.300 -0.396 6.345) 29.006 7.666 ( -2.675 6.555 -0.114) 7.080 8.458 ( -6.579 4.701 -30.732) 31.778 8.580 ( -4.639 -5.326 -8.991) 11.433 8.989 ( 0.403 -10.732 -5.496) 12.064 9.013 ( 0.297 -4.277 -0.737) 4.350 9.090 ( 6.521 6.206 14.375) 16.961 9.442 ( 8.738 2.729 9.774) 13.391 9.719 ( 2.474 -10.446 -9.949) 14.637 10.037 ( 8.759 -2.939 -21.369) 23.281 10.316 ( 4.662 8.437 -2.478) 9.953 10.739 ( -25.467 -8.018 30.398) 40.458 11.220 ( -3.348 -9.615 0.951) 10.225 14.282 ( 1.448 9.992 -0.290) 10.101 14.975 ( 0.453 -4.384 -8.885) 9.918 15.123 ( -2.784 -3.976 5.775) 7.544 15.335 ( 2.258 -6.626 3.402) 7.783 16.316 ( -3.125 3.615 -5.042) 6.947 16.426 ( 0.629 3.646 5.769) 6.853 19.039 ( 0.729 1.986 -1.593) 2.649 19.496 ( -0.060 -9.687 -2.755) 10.071 28.592 ( -0.711 -6.655 0.335) 6.701 28.626 ( -0.639 -8.299 1.669) 8.489 29.571 ( 0.400 10.723 -1.371) 10.818 29.857 ( 3.069 -0.688 -1.234) 3.379 29.899 ( -3.201 1.701 4.095) 5.469 30.160 ( 1.804 2.012 5.416) 6.053 31.892 ( -1.539 22.185 -0.191) 22.240 33.934 ( 0.012 -20.933 -3.997) 21.311 ======================= Grid point 122 (63/125) ======================= q-point: ( 0.65 -0.10 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.611 ( -6.882 6.882 5.566) 11.212 4.830 ( -2.872 2.872 -4.669) 6.188 5.130 ( 3.970 -3.970 11.709) 12.985 5.276 ( 6.284 -6.284 2.344) 9.191 6.080 ( -18.123 18.123 7.939) 26.831 6.405 ( -14.707 14.707 2.642) 20.966 6.532 ( -16.099 16.100 -6.767) 23.753 7.604 ( 3.579 -3.579 4.785) 6.966 7.882 ( 3.233 -3.233 -5.262) 6.971 8.354 ( 6.299 -6.299 -7.820) 11.854 8.448 ( -14.951 14.951 -33.952) 39.997 8.907 ( 5.992 -5.992 -2.795) 8.923 8.936 ( 1.617 -1.617 9.292) 9.569 9.159 ( 6.872 -6.872 -5.856) 11.347 9.587 ( 4.543 -4.543 -2.126) 6.768 9.924 ( -5.918 5.918 27.364) 28.615 10.125 ( 10.603 -10.603 -34.777) 37.872 10.156 ( -0.025 0.025 22.108) 22.108 10.480 ( -4.514 4.514 0.002) 6.383 11.059 ( 6.977 -6.977 -3.880) 10.603 14.417 ( -7.312 7.312 1.107) 10.400 14.930 ( 3.624 -3.624 -12.079) 13.121 15.043 ( 1.323 -1.323 8.262) 8.471 15.286 ( 4.834 -4.834 6.433) 9.387 16.318 ( -4.239 4.239 -8.582) 10.469 16.472 ( -1.000 1.000 4.145) 4.380 19.095 ( -0.373 0.373 -0.746) 0.914 19.369 ( 5.528 -5.528 -2.606) 8.241 28.518 ( 3.338 -3.338 -0.546) 4.753 28.537 ( 3.655 -3.655 2.201) 5.618 29.721 ( -2.629 2.629 -1.936) 4.192 29.796 ( -3.158 3.158 -1.244) 4.635 29.928 ( -1.756 1.756 3.941) 4.658 30.196 ( 1.785 -1.785 7.990) 8.379 32.136 ( -19.595 19.595 -3.093) 27.883 33.693 ( 18.256 -18.256 -3.168) 26.012 ======================= Grid point 125 (64/125) ======================= q-point: (-0.23 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.830 ( -0.000 -5.144 -41.236) 41.555 3.043 ( -0.000 -24.783 -40.082) 47.125 4.147 ( -0.000 -8.965 -16.328) 18.628 5.074 ( 0.000 -2.004 -0.470) 2.058 5.082 ( -0.000 -3.827 -2.948) 4.830 5.756 ( 0.000 -0.192 23.379) 23.380 5.876 ( -0.000 -16.363 -34.122) 37.843 5.997 ( -0.000 -20.032 -24.337) 31.521 7.602 ( -0.000 2.114 -4.171) 4.676 8.355 ( -0.000 -1.664 -1.737) 2.406 8.833 ( -0.000 9.347 -5.273) 10.732 8.924 ( -0.000 1.326 -9.146) 9.242 8.993 ( 0.000 -0.930 8.371) 8.423 9.326 ( -0.000 -3.905 -6.442) 7.533 9.562 ( -0.000 6.367 -1.105) 6.462 9.619 ( 0.000 0.119 0.171) 0.208 10.319 ( -0.000 11.385 0.337) 11.390 10.425 ( -0.000 0.987 -0.013) 0.987 11.920 ( 0.000 4.454 10.311) 11.232 12.613 ( 0.000 0.694 37.959) 37.966 14.207 ( -0.000 18.308 -1.851) 18.401 14.899 ( -0.000 0.384 -13.955) 13.960 15.039 ( -0.000 -9.623 -7.437) 12.162 15.609 ( 0.000 2.890 11.963) 12.307 16.376 ( 0.000 -0.831 12.367) 12.395 16.440 ( 0.000 -5.845 13.190) 14.427 19.252 ( -0.000 7.784 -1.771) 7.982 19.576 ( -0.000 -0.142 -7.898) 7.900 29.056 ( -0.000 1.811 -0.749) 1.959 29.083 ( -0.000 0.726 -4.353) 4.413 29.243 ( -0.000 4.823 0.223) 4.828 29.351 ( 0.000 -9.643 3.124) 10.137 29.945 ( 0.000 -0.693 3.261) 3.334 29.980 ( 0.000 -3.391 2.554) 4.245 31.319 ( 0.000 -4.463 8.661) 9.743 34.911 ( -0.000 13.429 -2.033) 13.582 ======================= Grid point 128 (65/125) ======================= q-point: (-0.23 -0.10 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.795 ( 15.609 21.835 -21.275) 34.250 4.530 ( 22.496 16.326 -15.626) 31.887 4.852 ( 12.756 7.139 -3.081) 14.939 5.322 ( 0.635 2.271 6.542) 6.954 5.698 ( 10.210 17.633 9.780) 22.602 6.235 ( -4.562 23.223 17.293) 29.312 6.939 ( 33.346 -6.908 12.428) 36.251 7.123 ( 8.329 17.030 -46.845) 50.535 7.470 ( 5.196 -0.992 -11.570) 12.722 7.994 ( -9.068 -13.742 -16.864) 23.568 8.506 ( -7.111 3.156 -12.510) 14.732 8.705 ( 0.344 -6.651 -6.693) 9.442 9.040 ( -14.554 -0.512 -8.432) 16.828 9.303 ( -7.904 -7.858 -1.238) 11.214 9.411 ( 2.581 -1.082 -4.480) 5.282 9.516 ( 10.967 2.047 12.142) 16.489 9.838 ( -5.057 -5.754 -0.942) 7.718 10.236 ( 4.664 3.931 0.420) 6.114 11.443 ( -10.438 -8.916 6.286) 15.099 11.795 ( -28.664 -12.746 19.770) 37.080 14.139 ( 8.301 8.343 -3.606) 12.310 14.850 ( -1.863 -1.213 -6.946) 7.293 15.260 ( 2.788 -2.044 3.930) 5.234 15.378 ( -2.723 -2.911 5.314) 6.643 16.371 ( -4.176 0.277 3.649) 5.552 16.517 ( -1.751 -1.471 2.446) 3.349 18.975 ( -1.254 0.752 -5.473) 5.665 19.404 ( -1.007 -7.773 -7.610) 10.925 28.640 ( -2.252 -6.293 1.489) 6.848 28.775 ( -6.150 -6.822 6.351) 11.167 29.471 ( 0.868 7.304 -7.994) 10.864 29.812 ( 3.498 -0.285 3.889) 5.238 30.039 ( 3.167 4.508 10.876) 12.192 30.261 ( 4.138 4.139 10.071) 11.648 31.854 ( 6.658 16.748 1.994) 18.133 33.899 ( -12.391 -19.426 -12.864) 26.389 ======================= Grid point 129 (66/125) ======================= q-point: (-0.23 -0.10 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.508 ( 13.638 21.258 -4.770) 25.703 4.963 ( -4.266 1.604 1.225) 4.719 5.130 ( 8.411 1.773 1.598) 8.743 5.274 ( 4.325 -7.757 10.066) 13.424 6.263 ( 10.209 18.590 1.433) 21.257 6.563 ( -10.447 22.204 12.043) 27.335 6.964 ( -17.743 -3.263 -6.680) 19.238 7.419 ( 19.412 -5.740 2.354) 20.379 7.807 ( 3.206 9.059 -5.253) 10.951 7.882 ( 8.953 6.743 -38.916) 40.498 8.209 ( -22.633 -0.916 -18.747) 29.403 8.609 ( 6.395 -5.516 -15.826) 17.938 8.890 ( 1.490 -13.509 -5.289) 14.584 8.901 ( -2.508 -9.787 -5.192) 11.359 9.408 ( 2.790 -1.326 -7.173) 7.810 9.513 ( -1.346 -7.745 -11.178) 13.666 10.138 ( 16.654 18.761 17.020) 30.315 10.525 ( 5.258 10.965 0.202) 12.162 10.973 ( -25.833 -15.711 16.079) 34.245 11.052 ( -8.494 -11.395 3.343) 14.600 14.464 ( 5.871 9.424 -0.096) 11.103 14.742 ( -4.054 -4.458 -4.096) 7.286 15.233 ( -1.984 0.420 8.854) 9.083 15.328 ( 2.844 -3.673 5.462) 7.170 16.281 ( -7.111 3.591 -5.552) 9.710 16.476 ( 3.344 -4.353 -1.159) 5.610 19.030 ( 1.919 3.132 -4.349) 5.692 19.231 ( -0.468 -7.772 -6.332) 10.036 28.534 ( -0.230 -2.096 4.002) 4.524 28.589 ( -1.479 -4.431 6.112) 7.692 29.621 ( 2.156 5.381 -7.858) 9.765 29.761 ( -2.945 -2.831 -5.471) 6.828 30.186 ( -1.507 6.370 16.188) 17.461 30.372 ( 4.878 -1.853 16.277) 17.093 32.318 ( -4.559 25.683 -4.871) 26.536 33.338 ( 2.233 -25.573 -10.727) 27.822 ======================= Grid point 133 (67/125) ======================= q-point: (-0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( -0.000 -0.000 -47.381) 47.381 1.916 ( -0.000 -0.000 -47.381) 47.381 3.768 ( -0.000 -0.000 -12.395) 12.395 3.962 ( -0.000 -0.000 -97.974) 97.974 5.103 ( 0.000 0.000 6.578) 6.578 5.103 ( 0.000 0.000 6.578) 6.578 6.200 ( 0.000 0.000 22.296) 22.296 6.200 ( 0.000 0.000 22.296) 22.296 7.542 ( -0.000 -0.000 -3.967) 3.967 7.916 ( -0.000 -0.000 -29.827) 29.827 8.683 ( -0.000 -0.000 -16.313) 16.313 8.683 ( -0.000 -0.000 -16.313) 16.313 9.185 ( -0.000 -0.000 -4.357) 4.357 9.519 ( 0.000 0.000 31.941) 31.941 9.646 ( 0.000 0.000 1.566) 1.566 9.646 ( 0.000 0.000 1.566) 1.566 10.403 ( -0.000 -0.000 -2.670) 2.670 10.403 ( -0.000 -0.000 -2.670) 2.670 12.138 ( 0.000 0.000 7.479) 7.479 13.182 ( 0.000 0.000 23.438) 23.438 14.638 ( -0.000 -0.000 -12.626) 12.626 14.638 ( -0.000 -0.000 -12.626) 12.626 14.642 ( 0.000 0.000 9.323) 9.323 15.903 ( 0.000 0.000 14.469) 14.469 16.609 ( 0.000 0.000 11.718) 11.718 16.609 ( 0.000 0.000 11.718) 11.718 19.341 ( 0.000 0.000 0.127) 0.127 19.387 ( -0.000 -0.000 -11.383) 11.383 28.986 ( -0.000 -0.000 -5.822) 5.822 28.986 ( -0.000 -0.000 -5.822) 5.822 29.103 ( -0.000 -0.000 -4.253) 4.253 29.468 ( 0.000 0.000 6.405) 6.405 30.022 ( 0.000 0.000 4.901) 4.901 30.022 ( 0.000 0.000 4.901) 4.901 31.451 ( 0.000 0.000 8.704) 8.704 35.054 ( -0.000 -0.000 -0.661) 0.661 ======================= Grid point 135 (68/125) ======================= q-point: (-0.11 -0.11 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.987 ( 25.968 25.968 -21.016) 42.312 3.620 ( 30.510 30.510 -22.829) 48.814 4.492 ( 15.177 15.177 -4.921) 22.020 5.408 ( 28.156 28.156 -67.015) 77.952 5.442 ( 5.671 5.671 12.046) 14.472 5.668 ( 12.132 12.132 9.346) 19.537 6.726 ( 9.384 9.384 15.271) 20.232 6.736 ( 10.581 10.581 21.849) 26.482 7.384 ( -3.632 -3.632 -4.999) 7.168 7.655 ( -6.803 -6.803 -29.917) 31.426 8.455 ( -5.071 -5.071 -8.772) 11.330 8.671 ( -3.015 -3.015 -2.452) 4.919 9.197 ( -8.407 -8.407 -8.589) 14.667 9.238 ( -8.602 -8.602 -3.627) 12.694 9.392 ( 2.166 2.166 2.387) 3.884 9.631 ( -0.535 -0.535 8.901) 8.933 10.053 ( -5.297 -5.297 7.763) 10.787 10.178 ( -0.081 -0.081 -0.460) 0.474 11.763 ( -9.351 -9.351 6.073) 14.552 12.443 ( -25.125 -25.125 -9.687) 36.828 13.932 ( 10.058 10.058 3.041) 14.546 14.710 ( 1.901 1.901 -8.062) 8.499 15.212 ( 5.365 5.365 2.588) 8.016 15.632 ( -5.773 -5.773 9.955) 12.874 16.574 ( -7.804 -7.804 -5.642) 12.395 16.581 ( -1.974 -1.974 9.894) 10.280 18.878 ( -1.673 -1.673 -7.624) 7.983 19.262 ( -3.108 -3.108 -10.508) 11.390 28.730 ( -3.428 -3.428 2.016) 5.250 29.059 ( -6.424 -6.424 9.877) 13.420 29.255 ( 2.644 2.644 -10.060) 10.733 29.853 ( -2.650 -2.650 0.089) 3.749 30.249 ( 12.514 12.514 28.391) 33.455 30.349 ( 6.686 6.686 8.964) 13.030 31.759 ( 7.880 7.880 3.520) 11.687 33.849 ( -18.394 -18.394 -24.917) 36.022 ======================= Grid point 136 (69/125) ======================= q-point: (-0.11 -0.11 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.025 ( 26.974 26.974 -4.760) 38.442 4.633 ( 20.281 20.281 -11.169) 30.780 5.032 ( 11.890 11.890 1.435) 16.876 5.525 ( -2.692 -2.692 15.330) 15.795 6.091 ( 11.454 11.454 -3.450) 16.562 6.492 ( 26.251 26.251 -41.496) 55.679 6.920 ( -5.630 -5.630 0.613) 7.985 7.090 ( 8.838 8.838 8.687) 15.221 7.302 ( 0.310 0.310 6.925) 6.939 7.428 ( -1.296 -1.296 -24.204) 24.274 8.302 ( -4.934 -4.934 -7.398) 10.169 8.461 ( -7.588 -7.588 -5.906) 12.249 8.864 ( -8.845 -8.845 -3.950) 13.118 8.880 ( -5.551 -5.551 -10.158) 12.838 9.403 ( -9.039 -9.039 -8.926) 15.591 9.405 ( -2.236 -2.236 6.455) 7.188 10.138 ( 8.791 8.791 10.129) 16.035 10.357 ( 8.744 8.744 -0.749) 12.389 11.353 ( -11.823 -11.823 4.821) 17.401 11.514 ( -22.840 -22.840 -11.453) 34.271 14.338 ( 10.410 10.410 6.625) 16.144 14.774 ( 0.635 0.635 -0.615) 1.089 15.387 ( 2.771 2.771 7.616) 8.565 15.427 ( -4.130 -4.130 4.637) 7.457 16.284 ( -5.204 -5.204 -12.720) 14.695 16.455 ( -4.567 -4.567 5.096) 8.227 18.893 ( 1.856 1.856 -5.055) 5.696 19.129 ( -3.716 -3.716 -8.719) 10.180 28.642 ( -0.949 -0.949 5.727) 5.882 28.824 ( -5.459 -5.459 10.502) 13.034 29.376 ( 3.793 3.793 -10.881) 12.131 29.712 ( -4.363 -4.363 -7.021) 9.347 30.583 ( 5.036 5.036 15.680) 17.222 30.599 ( 5.748 5.748 29.649) 30.743 32.125 ( 11.351 11.351 -4.619) 16.704 33.194 ( -16.251 -16.251 -21.844) 31.707 ======================= Grid point 137 (70/125) ======================= q-point: (-0.11 -0.11 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 187 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.859 ( -12.388 -12.388 -0.154) 17.519 4.859 ( 12.388 12.388 -0.154) 17.519 5.321 ( -3.620 -3.620 9.100) 10.441 5.321 ( 3.620 3.620 9.100) 10.441 6.521 ( -11.611 -11.611 -4.735) 17.089 6.521 ( 11.611 11.611 -4.735) 17.089 7.288 ( -0.604 -0.604 6.310) 6.368 7.288 ( 0.604 0.604 6.310) 6.368 7.309 ( -13.153 -13.153 -36.452) 40.923 7.309 ( 13.153 13.153 -36.452) 40.923 8.176 ( -3.223 -3.223 -4.618) 6.488 8.176 ( 3.223 3.223 -4.618) 6.488 8.749 ( -2.022 -2.022 2.054) 3.521 8.749 ( 2.022 2.022 2.054) 3.521 9.270 ( -2.955 -2.955 -6.148) 7.434 9.270 ( 2.955 2.955 -6.148) 7.434 10.559 ( -8.132 -8.132 -4.313) 12.283 10.559 ( 8.132 8.132 -4.313) 12.283 10.959 ( -3.377 -3.377 2.671) 5.472 10.959 ( 3.377 3.377 2.671) 5.472 14.671 ( -6.356 -6.356 6.747) 11.239 14.671 ( 6.356 6.356 6.747) 11.239 15.384 ( -1.445 -1.445 2.901) 3.548 15.384 ( 1.445 1.445 2.901) 3.548 16.274 ( -3.322 -3.322 -4.362) 6.410 16.274 ( 3.322 3.322 -4.362) 6.410 18.994 ( -3.173 -3.173 -6.307) 7.741 18.994 ( 3.173 3.173 -6.307) 7.741 28.670 ( -2.414 -2.414 8.845) 9.481 28.670 ( 2.414 2.414 8.845) 9.481 29.538 ( -4.591 -4.591 -10.014) 11.935 29.538 ( 4.591 4.591 -10.014) 11.935 30.695 ( -0.114 -0.114 23.834) 23.834 30.695 ( 0.114 0.114 23.834) 23.834 32.613 ( -13.041 -13.041 -14.365) 23.376 32.613 ( 13.041 13.041 -14.365) 23.376 ======================= Grid point 150 (71/125) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -0.000 29.744 0.000) 29.744 2.059 ( -0.000 52.123 0.000) 52.123 3.114 ( -0.000 76.831 0.000) 76.831 4.024 ( -0.000 23.942 0.000) 23.942 5.599 ( -0.000 12.712 0.000) 12.712 5.635 ( -0.000 15.751 0.000) 15.751 6.811 ( -0.000 0.678 0.000) 0.678 7.066 ( 0.000 -8.465 -0.000) 8.465 7.234 ( -0.000 20.448 0.000) 20.448 7.378 ( 0.000 -3.908 -0.000) 3.908 8.061 ( 0.000 -5.021 -0.000) 5.021 9.118 ( 0.000 -25.520 -0.000) 25.520 9.200 ( -0.000 5.145 0.000) 5.145 9.619 ( 0.000 -10.716 -0.000) 10.716 9.640 ( 0.000 -2.308 -0.000) 2.308 9.899 ( -0.000 4.021 0.000) 4.021 10.002 ( 0.000 -8.774 -0.000) 8.774 10.330 ( -0.000 0.013 0.000) 0.013 11.529 ( 0.000 -31.202 -0.000) 31.202 12.079 ( 0.000 -10.542 -0.000) 10.542 13.934 ( -0.000 13.579 0.000) 13.579 14.363 ( 0.000 -0.582 -0.000) 0.582 15.314 ( -0.000 17.489 0.000) 17.489 15.996 ( 0.000 -15.382 -0.000) 15.382 16.539 ( 0.000 -13.189 -0.000) 13.189 16.889 ( -0.000 1.649 0.000) 1.649 18.664 ( -0.000 3.802 0.000) 3.802 19.107 ( -0.000 0.827 0.000) 0.827 28.822 ( 0.000 -1.553 -0.000) 1.553 28.964 ( 0.000 -1.907 -0.000) 1.907 29.530 ( 0.000 -4.197 -0.000) 4.197 29.987 ( 0.000 -7.737 -0.000) 7.737 30.179 ( -0.000 2.318 0.000) 2.318 31.592 ( 0.000 -2.941 -0.000) 2.941 31.630 ( -0.000 12.809 0.000) 12.809 32.905 ( 0.000 -3.814 -0.000) 3.814 ======================= Grid point 151 (72/125) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( 55.069 20.840 -0.000) 58.881 3.167 ( 15.690 44.971 0.000) 47.629 4.509 ( 3.269 64.424 0.000) 64.507 4.608 ( 7.025 27.738 0.000) 28.614 5.889 ( 5.995 9.646 0.000) 11.357 6.035 ( 5.831 19.032 0.000) 19.905 6.763 ( -10.364 -11.348 -0.000) 15.369 6.931 ( 9.930 2.184 -0.000) 10.167 7.253 ( -3.916 -5.635 -0.000) 6.862 7.705 ( 6.849 19.852 0.000) 21.000 7.928 ( -2.235 -7.959 -0.000) 8.267 8.578 ( -0.088 -27.413 -0.000) 27.413 8.983 ( -19.824 -1.988 0.000) 19.923 9.438 ( -14.894 -2.285 0.000) 15.068 9.509 ( -0.472 -13.434 -0.000) 13.443 9.935 ( 12.301 -1.734 -0.000) 12.422 10.017 ( 3.167 3.544 0.000) 4.753 10.323 ( -0.869 -0.454 0.000) 0.981 10.884 ( -1.119 -35.627 -0.000) 35.645 11.791 ( -4.786 -14.559 -0.000) 15.325 14.229 ( 4.129 9.694 0.000) 10.537 14.466 ( 9.608 4.347 -0.000) 10.545 15.626 ( -0.524 -22.008 -0.000) 22.014 15.657 ( -2.565 21.723 0.000) 21.874 16.208 ( -8.175 -12.219 -0.000) 14.702 16.878 ( -4.946 1.103 0.000) 5.067 18.742 ( 0.703 3.213 0.000) 3.289 19.063 ( -4.952 0.412 0.000) 4.969 28.815 ( 2.511 -1.477 -0.000) 2.913 28.938 ( 0.482 -0.709 -0.000) 0.857 29.417 ( -1.898 -5.565 -0.000) 5.880 29.679 ( -9.950 -9.406 0.000) 13.692 30.408 ( 14.710 2.832 -0.000) 14.980 31.586 ( 7.786 -7.925 -0.000) 11.110 31.900 ( -0.523 14.792 0.000) 14.801 32.726 ( -11.558 -1.504 0.000) 11.656 ======================= Grid point 152 (73/125) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.765 ( 55.940 15.369 -0.000) 58.013 4.261 ( 17.492 34.494 0.000) 38.676 5.218 ( 5.373 19.560 0.000) 20.285 5.531 ( -0.287 31.881 0.000) 31.882 6.093 ( 8.992 -5.426 -0.000) 10.502 6.318 ( -14.646 -6.014 0.000) 15.832 6.514 ( 6.179 17.336 0.000) 18.404 7.028 ( -7.457 -5.095 0.000) 9.031 7.202 ( 11.698 0.035 -0.000) 11.698 7.670 ( -5.982 -10.004 -0.000) 11.656 7.898 ( 10.900 -12.697 -0.000) 16.733 8.542 ( -19.535 -3.085 0.000) 19.777 8.585 ( 11.803 20.242 0.000) 23.432 9.045 ( -21.058 -0.721 0.000) 21.070 9.105 ( -6.213 -18.398 -0.000) 19.419 10.119 ( -9.479 -29.196 -0.000) 30.696 10.126 ( 2.451 2.011 -0.000) 3.171 10.178 ( 5.313 -1.061 -0.000) 5.417 10.427 ( 10.628 4.674 -0.000) 11.610 11.365 ( -8.103 -16.857 -0.000) 18.703 14.458 ( 11.825 1.260 -0.000) 11.892 14.865 ( 11.748 12.916 0.000) 17.460 15.179 ( -0.316 -23.235 -0.000) 23.237 15.794 ( -12.253 -10.737 0.000) 16.292 16.040 ( -1.161 22.000 0.000) 22.031 16.725 ( -12.065 -0.247 0.000) 12.068 18.808 ( 0.439 2.826 0.000) 2.860 18.965 ( -5.161 -0.121 0.000) 5.162 28.873 ( 5.200 0.186 -0.000) 5.204 28.969 ( 2.576 0.954 -0.000) 2.747 29.259 ( -3.181 -5.519 -0.000) 6.370 29.327 ( -7.918 -8.859 -0.000) 11.882 30.790 ( 19.538 2.403 -0.000) 19.685 31.504 ( 6.896 -16.880 -0.000) 18.234 32.141 ( -3.797 14.546 0.000) 15.033 32.483 ( -15.787 4.717 0.000) 16.476 ======================= Grid point 153 (74/125) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.793 ( -3.989 -12.009 0.000) 12.654 4.793 ( 12.009 3.989 0.000) 12.654 5.459 ( 3.064 -8.041 0.000) 8.605 5.459 ( 8.041 -3.064 0.000) 8.605 6.149 ( -5.190 1.500 0.000) 5.403 6.149 ( -1.500 5.190 0.000) 5.403 6.841 ( -6.707 2.953 0.000) 7.329 6.841 ( -2.953 6.707 0.000) 7.329 7.383 ( 1.253 -5.755 0.000) 5.890 7.383 ( 5.755 -1.253 0.000) 5.890 8.147 ( -8.859 -7.763 0.000) 11.779 8.147 ( 7.763 8.859 0.000) 11.779 8.783 ( -3.210 3.023 0.000) 4.410 8.783 ( -3.023 3.210 0.000) 4.410 9.329 ( -18.948 -20.997 0.000) 28.283 9.329 ( 20.997 18.948 0.000) 28.283 10.183 ( 0.799 -1.070 0.000) 1.335 10.183 ( 1.070 -0.799 0.000) 1.335 10.870 ( -8.786 -16.634 -0.000) 18.812 10.870 ( 16.634 8.786 -0.000) 18.812 14.766 ( 2.856 -16.205 -0.000) 16.455 14.766 ( 16.205 -2.856 -0.000) 16.455 15.340 ( -10.981 -8.134 0.000) 13.665 15.340 ( 8.134 10.981 0.000) 13.665 16.424 ( -17.343 0.714 0.000) 17.358 16.424 ( -0.714 17.343 0.000) 17.358 18.875 ( -3.072 0.354 0.000) 3.093 18.875 ( -0.354 3.072 0.000) 3.093 29.010 ( 1.962 -3.785 0.000) 4.263 29.010 ( 3.785 -1.962 0.000) 4.263 29.122 ( -0.318 0.083 0.000) 0.328 29.122 ( -0.083 0.318 0.000) 0.328 31.204 ( 5.201 -17.261 -0.000) 18.027 31.204 ( 17.261 -5.201 -0.000) 18.027 32.312 ( -11.371 10.245 0.000) 15.305 32.312 ( -10.245 11.371 0.000) 15.305 ======================= Grid point 159 (75/125) ======================= q-point: ( 0.24 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 0.000 24.040 23.715) 33.769 3.210 ( 0.000 44.209 18.406) 47.887 4.556 ( -0.000 28.295 1.749) 28.349 4.820 ( 0.000 59.312 34.336) 68.534 5.738 ( -0.000 8.393 -8.743) 12.120 5.839 ( -0.000 16.659 -13.966) 21.739 6.581 ( -0.000 -0.034 -19.992) 19.992 7.100 ( 0.000 -8.643 21.976) 23.615 7.324 ( 0.000 -4.367 3.268) 5.454 7.631 ( -0.000 21.416 -2.152) 21.524 8.215 ( 0.000 -4.459 21.914) 22.363 8.618 ( 0.000 -27.760 3.774) 28.015 8.981 ( -0.000 -0.875 -34.490) 34.501 9.341 ( -0.000 6.887 2.774) 7.425 9.511 ( 0.000 -16.299 -1.155) 16.340 9.581 ( 0.000 -2.652 -0.810) 2.773 10.117 ( -0.000 -1.441 -4.501) 4.726 10.337 ( 0.000 -0.627 0.778) 0.999 11.498 ( 0.000 -41.427 43.601) 60.143 11.811 ( 0.000 -14.285 -2.724) 14.542 14.117 ( -0.000 15.224 -8.477) 17.425 14.419 ( 0.000 -0.730 7.010) 7.048 15.533 ( -0.000 3.293 -6.179) 7.001 15.676 ( -0.000 -5.506 -4.448) 7.078 16.353 ( 0.000 -12.797 6.070) 14.164 16.862 ( -0.000 2.326 -6.639) 7.035 18.764 ( 0.000 2.358 3.080) 3.879 19.217 ( 0.000 0.064 9.409) 9.409 28.823 ( 0.000 -2.084 3.517) 4.088 28.949 ( 0.000 -1.631 1.460) 2.189 29.299 ( -0.000 -5.983 -10.735) 12.289 29.897 ( 0.000 -8.509 6.474) 10.692 30.201 ( -0.000 3.443 -3.370) 4.818 31.035 ( -0.000 12.302 -40.339) 42.173 31.727 ( -0.000 4.477 -6.455) 7.856 33.384 ( 0.000 -9.605 36.683) 37.920 ======================= Grid point 160 (76/125) ======================= q-point: ( 0.24 -0.13 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.849 ( 41.487 20.360 12.325) 47.829 4.117 ( 11.947 36.185 13.002) 40.264 5.129 ( 1.671 25.680 -1.657) 25.787 5.742 ( -0.872 10.120 4.179) 10.984 5.874 ( 3.269 26.700 8.005) 28.065 6.201 ( 6.207 12.942 -18.362) 23.306 6.696 ( 8.719 -0.153 -16.903) 19.020 6.876 ( -4.794 -7.705 24.811) 26.419 7.217 ( -3.325 -2.928 6.509) 7.874 7.727 ( 3.261 -18.089 -0.830) 18.400 8.017 ( -8.901 -4.419 15.816) 18.679 8.490 ( 6.497 13.924 6.194) 16.567 8.770 ( -13.072 -3.875 -15.440) 20.598 9.169 ( -0.739 -17.214 1.007) 17.259 9.407 ( -12.244 -1.910 0.935) 12.427 9.618 ( 8.550 3.709 -6.070) 11.122 10.106 ( 1.690 -0.967 -2.348) 3.050 10.317 ( 0.154 1.008 -1.168) 1.551 10.810 ( 1.024 -30.276 34.579) 45.971 11.469 ( -4.421 -16.711 -1.454) 17.347 14.337 ( 0.563 5.371 -0.522) 5.426 14.586 ( 11.147 8.269 -2.648) 14.130 15.210 ( 0.273 -21.527 2.248) 21.646 15.780 ( -4.433 0.541 -12.499) 13.273 16.203 ( -3.128 6.204 6.248) 9.344 16.853 ( -5.978 2.220 -5.659) 8.526 18.821 ( 0.381 2.972 2.100) 3.659 19.157 ( -5.073 -0.396 8.795) 10.160 28.767 ( -0.789 -1.421 -1.204) 2.023 28.972 ( 4.339 -2.192 1.817) 5.190 29.162 ( -2.557 -4.330 -7.279) 8.847 29.635 ( -5.782 -9.483 9.906) 14.883 30.407 ( 12.062 2.691 -5.528) 13.538 31.173 ( 5.101 -3.294 -23.303) 24.081 31.858 ( -0.337 8.149 -15.675) 17.670 33.203 ( -9.332 0.775 31.161) 32.538 ======================= Grid point 161 (77/125) ======================= q-point: ( 0.24 -0.13 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.072 ( 46.681 15.653 2.257) 49.288 4.903 ( 9.495 19.378 6.143) 22.437 5.091 ( -9.467 -26.637 -6.460) 28.998 5.897 ( 2.730 15.196 -1.160) 15.483 6.278 ( 0.235 0.134 23.185) 23.187 6.424 ( -8.330 2.561 1.309) 8.812 6.590 ( -0.702 2.607 -3.895) 4.739 6.922 ( 9.232 -1.872 -13.658) 16.592 7.077 ( -3.049 -3.950 0.926) 5.075 7.673 ( 10.196 -1.863 -0.225) 10.368 7.805 ( -1.192 -2.900 10.066) 10.543 8.423 ( -8.930 -8.585 4.348) 13.128 8.880 ( -7.890 3.319 2.781) 9.001 9.035 ( 8.871 14.642 4.742) 17.764 9.115 ( -12.525 3.532 5.829) 14.259 9.571 ( -10.448 -7.513 -4.170) 13.528 10.158 ( 5.247 -2.112 3.290) 6.544 10.362 ( 1.132 -6.646 11.799) 13.589 10.571 ( 13.188 -0.172 3.316) 13.599 11.039 ( -6.684 -15.891 1.162) 17.279 14.463 ( 7.243 0.319 0.297) 7.257 14.832 ( 2.387 -15.046 1.668) 15.325 15.006 ( 10.587 6.915 -5.194) 13.671 15.527 ( -6.718 -9.640 -4.083) 12.439 16.406 ( -3.628 15.790 -3.989) 16.685 16.724 ( -11.488 2.919 -1.711) 11.976 18.884 ( 0.280 2.584 2.135) 3.363 19.051 ( -5.294 0.846 8.138) 9.745 28.762 ( 2.012 -0.613 -6.934) 7.246 28.930 ( -1.195 -3.842 -8.234) 9.164 29.159 ( 5.027 1.041 8.700) 10.102 29.375 ( -3.459 -7.829 10.942) 13.892 30.678 ( 11.686 -0.574 -12.871) 17.394 31.124 ( 7.370 -12.381 -7.528) 16.256 31.972 ( -3.828 7.207 -20.657) 22.211 33.088 ( -12.022 8.888 28.011) 31.751 ======================= Grid point 167 (78/125) ======================= q-point: ( 0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.875 ( 0.000 18.237 28.640) 33.954 4.303 ( 0.000 31.579 17.937) 36.318 5.088 ( -0.000 25.324 -1.430) 25.365 5.573 ( -0.000 -4.016 -10.202) 10.964 5.612 ( -0.000 3.971 -28.981) 29.252 6.235 ( -0.000 3.067 -18.920) 19.167 6.379 ( 0.000 27.121 31.294) 41.411 7.368 ( 0.000 -0.225 6.035) 6.039 7.537 ( 0.000 -5.167 20.038) 20.693 7.791 ( 0.000 -22.197 23.570) 32.377 8.229 ( -0.000 14.914 -18.529) 23.785 8.571 ( 0.000 -2.816 19.564) 19.766 8.672 ( 0.000 2.391 4.685) 5.259 9.276 ( 0.000 -9.921 4.626) 10.947 9.501 ( -0.000 0.192 -0.713) 0.738 9.601 ( 0.000 5.597 8.094) 9.841 9.960 ( -0.000 3.112 -10.970) 11.402 10.312 ( 0.000 -2.564 -1.033) 2.765 11.304 ( 0.000 -38.408 14.118) 40.921 11.478 ( 0.000 -14.091 -2.083) 14.244 14.220 ( -0.000 12.801 -8.909) 15.596 14.594 ( 0.000 -0.827 12.320) 12.348 15.242 ( 0.000 -16.450 1.409) 16.511 15.598 ( -0.000 2.348 -9.495) 9.781 16.311 ( 0.000 -0.782 2.055) 2.198 16.728 ( -0.000 2.598 -11.921) 12.201 18.875 ( 0.000 2.569 3.777) 4.567 19.419 ( 0.000 -1.099 11.439) 11.492 28.870 ( -0.000 -5.627 -4.527) 7.222 28.872 ( 0.000 -2.346 5.842) 6.295 29.091 ( -0.000 0.039 -1.454) 1.455 29.859 ( 0.000 -9.156 6.206) 11.061 30.180 ( -0.000 3.974 -6.102) 7.282 30.571 ( -0.000 8.594 -29.110) 30.352 31.635 ( -0.000 0.712 -7.983) 8.014 33.835 ( 0.000 -2.557 23.557) 23.695 ======================= Grid point 168 (79/125) ======================= q-point: ( 0.36 -0.14 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.511 ( 29.007 16.077 19.150) 38.296 4.854 ( 5.545 11.320 7.365) 14.599 5.242 ( -7.259 -5.594 0.182) 9.166 5.661 ( 7.535 14.057 -8.544) 18.094 5.800 ( 14.792 -0.834 -27.460) 31.202 6.314 ( 2.047 2.179 -21.953) 22.156 6.665 ( -3.776 3.739 7.641) 9.307 6.998 ( -0.489 -35.626 -9.412) 36.851 7.465 ( 6.316 3.088 4.884) 8.560 7.573 ( -6.719 2.819 52.059) 52.567 8.263 ( -12.748 4.582 9.927) 16.795 8.621 ( 1.383 -1.001 10.315) 10.456 8.961 ( 7.211 17.844 5.035) 19.894 9.148 ( -7.393 5.815 8.695) 12.809 9.425 ( -6.428 0.273 3.421) 7.286 9.714 ( -3.364 3.033 6.396) 7.837 10.038 ( 4.950 0.271 -4.738) 6.858 10.279 ( 4.402 -1.111 -4.176) 6.169 10.686 ( 1.714 -27.157 9.061) 28.680 11.177 ( -4.166 -12.360 2.481) 13.277 14.425 ( 1.108 6.331 -5.907) 8.729 14.630 ( 3.708 -1.496 2.282) 4.604 14.987 ( 4.589 -10.876 9.835) 15.364 15.497 ( -3.182 -7.369 -7.038) 10.675 16.390 ( -3.663 10.238 -5.343) 12.115 16.750 ( -2.904 2.569 -9.753) 10.495 18.936 ( 0.610 2.837 3.925) 4.881 19.345 ( -4.788 -0.479 10.866) 11.883 28.711 ( -4.237 -2.176 -1.856) 5.112 28.830 ( -1.432 -2.330 -2.959) 4.029 29.185 ( 7.448 0.887 5.853) 9.514 29.627 ( -2.600 -10.547 8.466) 13.772 30.301 ( 3.857 2.671 -10.464) 11.468 30.702 ( 6.028 -1.410 -19.988) 20.925 31.678 ( 1.663 1.080 -12.345) 12.503 33.780 ( -8.182 5.579 22.632) 24.703 ======================= Grid point 169 (80/125) ======================= q-point: ( 0.36 -0.14 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.408 ( 11.583 -11.582 3.620) 16.776 4.420 ( 9.987 -9.987 7.113) 15.813 5.295 ( -0.792 0.792 13.616) 13.662 5.924 ( 0.876 -0.876 -17.317) 17.362 6.036 ( 7.139 -7.139 -14.630) 17.775 6.379 ( -1.537 1.537 -26.951) 27.038 6.536 ( 17.421 -17.421 -23.568) 34.094 6.559 ( -1.424 1.424 5.448) 5.808 7.530 ( -7.235 7.235 53.258) 54.232 7.602 ( 2.959 -2.959 2.337) 4.793 8.166 ( -7.059 7.059 16.719) 19.473 8.603 ( 0.231 -0.231 17.584) 17.587 9.118 ( -10.863 10.863 3.102) 15.673 9.307 ( -3.418 3.417 7.444) 8.876 9.439 ( -5.511 5.511 8.676) 11.663 9.543 ( -8.056 8.056 5.050) 12.462 10.131 ( 7.298 -7.298 -1.185) 10.388 10.365 ( 6.159 -6.159 3.105) 9.247 10.420 ( 9.498 -9.498 -6.787) 15.050 10.965 ( 0.899 -0.899 7.523) 7.630 14.545 ( 0.277 -0.277 8.819) 8.828 14.559 ( 3.833 -3.833 -12.203) 13.352 15.022 ( 6.715 -6.715 8.790) 12.940 15.336 ( 1.222 -1.222 -4.874) 5.171 16.469 ( -8.535 8.535 -10.964) 16.306 16.737 ( -3.511 3.511 -6.121) 7.881 18.978 ( -0.490 0.490 4.405) 4.459 19.281 ( -3.534 3.534 10.281) 11.432 28.647 ( -0.775 0.775 -3.025) 3.217 28.788 ( -0.965 0.965 -3.992) 4.219 29.342 ( 3.902 -3.902 9.745) 11.198 29.425 ( 4.473 -4.473 8.027) 10.220 30.372 ( 0.802 -0.802 -14.887) 14.930 30.744 ( 7.079 -7.079 -13.264) 16.618 31.708 ( 0.214 -0.214 -14.040) 14.043 33.753 ( -9.916 9.916 22.019) 26.105 ======================= Grid point 176 (81/125) ======================= q-point: ( 0.48 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.715 ( 0.000 13.437 26.725) 29.913 4.955 ( 0.000 5.722 4.949) 7.565 5.012 ( -0.000 -2.248 -30.834) 30.915 5.352 ( -0.000 -0.210 -0.846) 0.871 5.415 ( -0.000 13.574 -5.928) 14.812 5.868 ( -0.000 -0.098 -22.843) 22.843 6.624 ( 0.000 -27.727 -10.518) 29.655 7.114 ( 0.000 -30.762 21.002) 37.248 7.515 ( 0.000 3.901 4.223) 5.749 8.286 ( -0.000 17.675 4.783) 18.311 8.728 ( 0.000 7.843 21.956) 23.315 8.823 ( 0.000 -0.776 10.648) 10.677 9.068 ( 0.000 13.953 19.725) 24.161 9.476 ( 0.000 14.663 16.423) 22.016 9.483 ( -0.000 0.112 -0.335) 0.353 9.807 ( -0.000 1.946 -10.465) 10.645 9.922 ( 0.000 5.422 11.632) 12.834 10.170 ( -0.000 -6.753 -4.949) 8.372 10.652 ( 0.000 -28.888 -10.447) 30.719 11.283 ( 0.000 -6.550 4.266) 7.817 14.204 ( -0.000 3.460 -8.814) 9.468 14.839 ( 0.000 -0.847 14.051) 14.077 15.120 ( 0.000 -5.677 8.120) 9.908 15.426 ( 0.000 -6.483 -2.489) 6.944 16.330 ( -0.000 4.366 -4.908) 6.569 16.515 ( -0.000 2.085 -14.463) 14.612 19.004 ( 0.000 3.418 3.516) 4.904 19.588 ( 0.000 -1.560 8.444) 8.587 28.717 ( -0.000 -2.202 -0.958) 2.401 28.952 ( 0.000 -2.013 6.712) 7.007 29.125 ( -0.000 2.259 0.404) 2.295 29.770 ( 0.000 -10.318 3.501) 10.895 30.118 ( -0.000 3.371 -7.623) 8.335 30.249 ( -0.000 4.576 -17.185) 17.783 31.461 ( -0.000 -3.354 -6.917) 7.687 34.223 ( 0.000 5.155 14.594) 15.478 ======================= Grid point 177 (82/125) ======================= q-point: (-0.52 -0.15 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.150 ( 18.363 11.329 18.774) 28.601 4.703 ( -7.411 -17.625 3.726) 19.480 5.179 ( 20.096 -3.597 -26.841) 33.723 5.441 ( 1.928 -0.081 0.769) 2.078 5.638 ( 9.353 -3.455 -13.573) 16.842 5.902 ( -4.429 7.818 -26.701) 28.172 5.985 ( 0.091 -28.894 -16.271) 33.161 6.716 ( 5.512 -17.277 17.788) 25.402 7.612 ( 1.586 2.712 3.065) 4.389 8.511 ( -6.519 13.570 17.929) 23.412 8.638 ( -12.277 5.885 15.684) 20.769 8.959 ( 2.577 2.471 17.823) 18.177 9.301 ( -5.204 10.032 4.663) 12.226 9.485 ( -2.725 8.311 8.325) 12.075 9.712 ( -0.219 7.367 10.975) 13.220 9.808 ( 5.568 -6.596 -8.932) 12.421 9.908 ( -7.868 -1.815 5.950) 10.030 10.134 ( 8.627 -2.491 2.039) 9.208 10.283 ( 2.500 -12.585 -4.213) 13.505 11.169 ( -2.544 -1.689 10.023) 10.477 14.261 ( 2.202 -0.308 -10.405) 10.640 14.796 ( -2.129 -0.389 13.605) 13.776 15.096 ( 6.977 -4.313 12.622) 15.052 15.282 ( -2.052 -4.858 -2.295) 5.751 16.379 ( -5.420 6.287 -11.242) 13.974 16.573 ( 1.343 1.241 -12.513) 12.646 19.066 ( 0.389 1.948 4.540) 4.955 19.532 ( -3.452 0.740 7.853) 8.611 28.690 ( -2.756 2.533 1.801) 4.155 28.822 ( -6.218 0.517 1.998) 6.551 29.310 ( 11.422 0.736 4.619) 12.343 29.546 ( -0.533 -11.972 5.309) 13.107 30.139 ( -2.592 2.802 -10.735) 11.393 30.359 ( 5.567 -1.453 -13.402) 14.584 31.437 ( 3.269 -3.384 -9.675) 10.758 34.283 ( -7.121 8.542 15.512) 19.086 ======================= Grid point 184 (83/125) ======================= q-point: (-0.40 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.215 ( -0.000 0.593 -15.848) 15.860 4.522 ( 0.000 4.699 2.592) 5.366 4.697 ( -0.000 -15.937 -16.917) 23.242 5.289 ( -0.000 -11.189 -9.996) 15.004 5.413 ( -0.000 -0.244 -3.437) 3.446 5.492 ( -0.000 8.169 -19.645) 21.276 5.763 ( 0.000 -34.839 -0.267) 34.840 7.190 ( 0.000 -20.240 36.597) 41.821 7.637 ( -0.000 3.949 0.292) 3.960 8.559 ( -0.000 9.447 -21.146) 23.160 8.906 ( -0.000 3.275 -8.013) 8.657 8.971 ( 0.000 1.730 3.999) 4.357 9.271 ( -0.000 2.591 -15.056) 15.277 9.487 ( -0.000 0.846 -0.595) 1.034 9.781 ( 0.000 12.486 10.864) 16.551 9.883 ( -0.000 -8.795 -7.421) 11.507 9.953 ( -0.000 -1.324 -11.853) 11.927 10.210 ( 0.000 2.396 9.590) 9.884 10.674 ( 0.000 7.093 50.981) 51.472 11.402 ( 0.000 1.959 11.012) 11.185 14.107 ( -0.000 1.644 -3.753) 4.097 15.062 ( 0.000 -0.474 9.094) 9.107 15.245 ( 0.000 1.750 5.944) 6.196 15.298 ( 0.000 -8.343 4.075) 9.286 16.280 ( -0.000 0.814 -4.598) 4.669 16.286 ( -0.000 0.799 -10.688) 10.718 19.132 ( 0.000 3.942 2.505) 4.670 19.678 ( 0.000 -0.776 3.235) 3.327 28.782 ( 0.000 4.210 5.452) 6.889 29.046 ( 0.000 -1.000 5.714) 5.801 29.162 ( -0.000 2.708 -1.492) 3.091 29.605 ( 0.000 -10.352 0.171) 10.353 30.022 ( -0.000 1.765 -7.035) 7.253 30.074 ( -0.000 0.752 -7.233) 7.272 31.274 ( -0.000 -5.897 -2.398) 6.366 34.587 ( 0.000 9.652 8.341) 12.757 ======================= Grid point 185 (84/125) ======================= q-point: (-0.40 -0.15 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.295 ( 3.226 -3.226 -23.502) 23.940 4.429 ( 9.358 -9.358 -21.993) 25.668 4.829 ( 7.698 -7.698 -5.601) 12.244 4.948 ( 9.662 -9.662 16.016) 21.052 5.252 ( 13.111 -13.111 -2.148) 18.666 5.565 ( -4.050 4.050 -21.904) 22.641 5.608 ( -1.914 1.914 -18.080) 18.281 6.984 ( 11.802 -11.802 41.106) 44.366 7.683 ( -1.660 1.660 -0.012) 2.348 8.649 ( 5.307 -5.307 -45.346) 45.963 8.919 ( -6.622 6.622 5.754) 10.991 8.931 ( -6.013 6.013 1.409) 8.620 9.380 ( -6.840 6.840 -6.518) 11.664 9.490 ( 0.272 -0.272 -0.583) 0.699 9.723 ( 3.170 -3.170 -7.272) 8.542 9.939 ( 4.266 -4.266 -11.609) 13.083 10.051 ( -7.200 7.200 15.817) 18.811 10.136 ( -5.250 5.250 9.157) 11.789 10.757 ( 2.253 -2.253 52.293) 52.390 11.418 ( -2.180 2.180 13.271) 13.624 14.142 ( -1.186 1.186 -2.325) 2.866 15.034 ( -0.908 0.908 8.779) 8.872 15.209 ( 6.293 -6.293 8.490) 12.299 15.268 ( -1.736 1.736 3.784) 4.511 16.257 ( -2.065 2.065 -7.787) 8.316 16.331 ( 1.457 -1.457 -10.941) 11.133 19.177 ( -1.050 1.050 3.932) 4.204 19.660 ( -1.647 1.647 2.754) 3.607 28.878 ( -4.899 4.899 7.436) 10.164 28.906 ( -4.808 4.808 2.902) 7.393 29.331 ( 6.365 -6.365 0.061) 9.002 29.428 ( 4.714 -4.714 2.399) 7.085 30.018 ( -1.960 1.960 -6.764) 7.310 30.110 ( 2.359 -2.359 -8.881) 9.487 31.223 ( 4.152 -4.152 -3.722) 6.951 34.680 ( -7.092 7.092 9.682) 13.940 ======================= Grid point 189 (85/125) ======================= q-point: ( 0.60 -0.15 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.434 ( -11.594 11.594 12.392) 20.552 4.889 ( -6.006 6.006 -0.434) 8.504 4.998 ( -2.354 2.354 2.258) 4.022 5.240 ( 5.418 -5.418 0.455) 7.675 5.986 ( -18.312 18.312 1.640) 25.949 6.458 ( -14.704 14.705 -8.371) 22.417 6.685 ( -14.095 14.095 -8.709) 21.752 7.488 ( 5.458 -5.458 7.135) 10.511 7.914 ( 6.184 -6.184 1.205) 8.828 8.349 ( 0.193 -0.193 18.777) 18.779 8.634 ( -5.103 5.103 15.257) 16.878 8.813 ( 0.049 -0.049 3.790) 3.791 9.088 ( 9.677 -9.677 8.687) 16.210 9.166 ( -10.599 10.599 -24.554) 28.768 9.464 ( 3.571 -3.571 13.098) 14.038 9.515 ( -0.721 0.721 11.341) 11.387 9.805 ( 3.685 -3.685 9.955) 11.237 10.389 ( -9.279 9.279 0.234) 13.125 10.926 ( 20.011 -20.011 -34.786) 44.844 11.146 ( 9.378 -9.378 -5.083) 14.203 14.386 ( -8.504 8.504 3.096) 12.418 14.904 ( 3.175 -3.175 6.020) 7.510 15.151 ( 3.443 -3.443 -10.413) 11.495 15.200 ( 3.044 -3.044 1.146) 4.455 16.398 ( -2.018 2.018 2.857) 4.039 16.451 ( -0.886 0.886 -4.182) 4.365 19.074 ( -0.789 0.789 2.810) 3.024 19.371 ( 5.357 -5.357 2.358) 7.935 28.521 ( 3.559 -3.559 -0.528) 5.061 28.558 ( 4.771 -4.771 -3.572) 7.635 29.699 ( -3.003 3.003 4.288) 6.036 29.794 ( -3.991 3.991 -1.044) 5.740 29.955 ( -1.232 1.232 -4.582) 4.902 30.152 ( 0.419 -0.419 -3.463) 3.513 32.180 ( -18.515 18.515 -1.348) 26.219 33.682 ( 18.707 -18.707 4.363) 26.814 ======================= Grid point 192 (86/125) ======================= q-point: (-0.28 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.570 ( -0.000 -3.133 -35.846) 35.982 3.767 ( -0.000 -21.402 -35.026) 41.047 4.490 ( -0.000 -4.471 -18.405) 18.940 5.185 ( -0.000 3.259 -4.201) 5.317 5.234 ( -0.000 -0.844 -12.565) 12.593 5.332 ( 0.000 -3.444 12.893) 13.345 5.478 ( 0.000 -19.725 22.739) 30.102 7.416 ( -0.000 -10.211 -68.989) 69.741 7.671 ( -0.000 2.233 -2.781) 3.567 7.747 ( 0.000 -9.261 43.993) 44.958 8.994 ( -0.000 6.085 -1.920) 6.381 9.031 ( -0.000 2.211 -2.260) 3.161 9.210 ( -0.000 10.926 -19.411) 22.275 9.442 ( -0.000 -2.136 -5.147) 5.572 9.637 ( -0.000 -0.400 -7.720) 7.730 9.639 ( -0.000 -3.197 -2.601) 4.121 10.266 ( 0.000 12.126 5.552) 13.337 10.382 ( 0.000 1.078 4.812) 4.931 11.698 ( 0.000 3.373 12.658) 13.099 11.761 ( 0.000 0.442 50.488) 50.490 14.182 ( -0.000 7.862 2.742) 8.326 15.105 ( -0.000 0.157 -5.263) 5.265 15.177 ( -0.000 -5.965 -4.248) 7.323 15.413 ( 0.000 1.497 8.454) 8.586 16.206 ( 0.000 -0.352 3.145) 3.164 16.243 ( 0.000 -3.749 5.131) 6.354 19.248 ( 0.000 3.665 1.928) 4.141 19.681 ( -0.000 0.509 -2.792) 2.838 29.021 ( 0.000 6.328 5.314) 8.263 29.114 ( 0.000 0.074 1.586) 1.588 29.195 ( -0.000 3.551 0.668) 3.613 29.393 ( 0.000 -9.102 -2.908) 9.555 29.937 ( -0.000 0.165 -2.945) 2.950 29.969 ( -0.000 -2.536 -2.083) 3.282 31.185 ( 0.000 -4.676 4.406) 6.425 34.890 ( 0.000 9.035 4.114) 9.928 ======================= Grid point 196 (87/125) ======================= q-point: (-0.28 -0.16 0.66) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.612 ( 6.044 15.165 -4.599) 16.961 4.925 ( -3.630 2.995 2.132) 5.166 5.066 ( 3.305 -2.771 3.765) 5.725 5.167 ( 1.876 -8.880 1.555) 9.208 6.267 ( 10.635 22.500 -2.069) 24.973 6.369 ( -10.222 31.035 7.397) 33.502 7.051 ( -10.589 -10.460 -2.390) 15.074 7.371 ( 11.644 -5.312 1.611) 12.899 7.834 ( -0.734 10.856 -0.182) 10.882 8.321 ( -1.431 -12.860 -4.896) 13.835 8.723 ( -5.881 12.323 -31.174) 34.034 8.815 ( 3.444 -4.796 -5.127) 7.820 8.915 ( -3.903 -5.841 -3.300) 7.762 9.142 ( -6.098 -1.479 -6.090) 8.745 9.530 ( 3.410 -0.463 2.056) 4.008 9.681 ( 17.616 12.552 10.228) 23.927 9.886 ( 11.505 -10.155 -20.723) 25.787 10.492 ( -23.459 -17.176 31.599) 42.940 10.522 ( 2.327 12.075 0.218) 12.299 11.010 ( -3.174 -12.149 1.075) 12.603 14.490 ( 0.982 11.520 -1.560) 11.666 14.872 ( 0.773 -7.092 -7.885) 10.633 15.071 ( -3.611 -0.640 7.465) 8.317 15.208 ( 2.889 -6.391 5.122) 8.685 16.391 ( -2.781 3.920 -5.286) 7.144 16.469 ( 1.015 0.742 2.142) 2.484 19.090 ( 0.759 3.450 -1.686) 3.914 19.316 ( -0.189 -8.705 -2.346) 9.017 28.488 ( -0.066 -3.732 0.754) 3.808 28.506 ( -0.562 -4.452 2.572) 5.172 29.727 ( 0.680 5.636 -2.815) 6.336 29.835 ( -0.057 -1.465 -2.392) 2.806 29.968 ( -1.064 5.280 6.057) 8.106 30.155 ( 1.523 -2.466 6.011) 6.673 32.378 ( -1.619 28.148 -1.489) 28.234 33.473 ( 0.724 -26.998 -3.455) 27.227 ======================= Grid point 200 (88/125) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.782 ( -0.000 -0.000 -42.461) 42.461 2.782 ( -0.000 -0.000 -42.461) 42.461 4.059 ( -0.000 -0.000 -17.767) 17.767 5.053 ( -0.000 -0.000 -2.741) 2.741 5.053 ( -0.000 -0.000 -2.741) 2.741 5.753 ( -0.000 -0.000 -87.912) 87.912 5.755 ( 0.000 0.000 24.025) 24.025 5.755 ( 0.000 0.000 24.025) 24.025 7.623 ( -0.000 -0.000 -4.227) 4.227 8.336 ( 0.000 0.000 4.565) 4.565 8.938 ( -0.000 -0.000 -9.878) 9.878 8.938 ( -0.000 -0.000 -9.878) 9.878 8.980 ( 0.000 0.000 6.399) 6.399 9.286 ( -0.000 -0.000 -6.050) 6.050 9.620 ( 0.000 0.000 0.944) 0.944 9.620 ( 0.000 0.000 0.944) 0.944 10.435 ( -0.000 -0.000 -0.138) 0.138 10.435 ( -0.000 -0.000 -0.138) 0.138 11.963 ( 0.000 0.000 10.712) 10.712 12.601 ( 0.000 0.000 37.276) 37.276 14.450 ( 0.000 0.000 10.151) 10.151 14.903 ( -0.000 -0.000 -13.931) 13.931 14.903 ( -0.000 -0.000 -13.931) 13.931 15.637 ( 0.000 0.000 12.681) 12.681 16.368 ( 0.000 0.000 12.257) 12.257 16.368 ( 0.000 0.000 12.257) 12.257 19.328 ( 0.000 0.000 1.472) 1.472 19.582 ( -0.000 -0.000 -8.273) 8.273 29.090 ( -0.000 -0.000 -4.142) 4.142 29.090 ( -0.000 -0.000 -4.142) 4.142 29.194 ( -0.000 -0.000 -4.944) 4.944 29.340 ( 0.000 0.000 6.559) 6.559 29.939 ( 0.000 0.000 2.960) 2.960 29.939 ( 0.000 0.000 2.960) 2.960 31.274 ( 0.000 0.000 8.990) 8.990 35.049 ( 0.000 0.000 1.580) 1.580 ======================= Grid point 203 (89/125) ======================= q-point: (-0.17 -0.17 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.190 ( 19.355 19.355 -11.654) 29.749 4.821 ( 13.459 13.459 -7.451) 20.441 5.001 ( 7.924 7.924 1.501) 11.307 5.301 ( -3.861 -3.861 7.496) 9.273 6.016 ( 15.122 15.122 4.383) 21.830 6.702 ( 8.225 8.225 15.536) 19.408 6.855 ( 12.156 12.156 8.241) 19.064 7.344 ( -6.046 -6.046 -7.100) 11.114 7.540 ( 18.394 18.394 -51.949) 58.098 7.808 ( -3.581 -3.581 -11.795) 12.837 8.548 ( -6.503 -6.503 -2.392) 9.502 8.564 ( -2.071 -2.071 -18.559) 18.789 8.948 ( -9.928 -9.928 -5.596) 15.115 9.076 ( -11.068 -11.068 -11.854) 19.634 9.389 ( -0.924 -0.924 -3.369) 3.613 9.559 ( -2.045 -2.045 -3.956) 4.901 9.843 ( 11.085 11.085 17.841) 23.749 10.374 ( 8.921 8.921 -0.939) 12.651 11.250 ( -11.009 -11.009 5.639) 16.559 11.451 ( -22.835 -22.835 17.278) 36.625 14.311 ( 9.218 9.218 -2.997) 13.376 14.813 ( -2.862 -2.862 -3.456) 5.322 15.251 ( 0.720 0.720 5.800) 5.888 15.318 ( -2.735 -2.735 6.971) 7.972 16.384 ( -0.611 -0.611 1.672) 1.883 16.453 ( -3.331 -3.331 -4.386) 6.436 18.995 ( 1.440 1.440 -5.107) 5.498 19.282 ( -4.732 -4.732 -6.689) 9.461 28.557 ( -2.565 -2.565 3.163) 4.813 28.657 ( -5.268 -5.268 6.824) 10.103 29.569 ( 3.519 3.519 -8.823) 10.130 29.800 ( -1.210 -1.210 -1.931) 2.580 30.146 ( 5.506 5.506 16.820) 18.535 30.308 ( 1.711 1.711 12.004) 12.245 32.182 ( 15.628 15.628 -1.318) 22.140 33.522 ( -18.184 -18.184 -12.492) 28.590 ======================= Grid point 204 (90/125) ======================= q-point: (-0.17 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 187 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.858 ( -13.611 -13.611 -0.364) 19.252 4.858 ( 13.611 13.611 -0.364) 19.252 5.159 ( -0.222 -0.222 7.812) 7.818 5.159 ( 0.222 0.222 7.812) 7.818 6.574 ( -13.028 -13.028 -1.535) 18.488 6.574 ( 13.028 13.028 -1.535) 18.489 7.182 ( -2.141 -2.141 4.179) 5.161 7.182 ( 2.141 2.141 4.179) 5.161 7.950 ( -3.286 -3.286 -18.424) 19.001 7.950 ( 3.286 3.286 -18.424) 19.001 8.386 ( -2.817 -2.817 -26.132) 26.434 8.386 ( 2.817 2.817 -26.132) 26.434 8.748 ( -1.815 -1.815 -1.902) 3.195 8.748 ( 1.815 1.815 -1.902) 3.195 9.420 ( -2.477 -2.477 -8.243) 8.957 9.420 ( 2.477 2.477 -8.243) 8.957 10.517 ( -17.690 -17.690 10.980) 27.321 10.517 ( 17.690 17.690 10.980) 27.321 10.842 ( -7.093 -7.093 7.186) 12.340 10.842 ( 7.093 7.093 7.186) 12.340 14.628 ( -6.846 -6.846 -1.879) 9.863 14.628 ( 6.846 6.846 -1.879) 9.863 15.264 ( -0.128 -0.128 8.551) 8.553 15.264 ( 0.128 0.128 8.551) 8.553 16.375 ( -0.173 -0.173 -5.347) 5.353 16.375 ( 0.173 0.173 -5.347) 5.353 19.107 ( -4.005 -4.005 -5.105) 7.625 19.107 ( 4.005 4.005 -5.105) 7.625 28.530 ( -1.261 -1.261 5.600) 5.877 28.530 ( 1.261 1.261 5.600) 5.877 29.703 ( -3.341 -3.341 -6.949) 8.403 29.703 ( 3.341 3.341 -6.949) 8.403 30.300 ( -1.793 -1.793 16.584) 16.777 30.300 ( 1.793 1.793 16.584) 16.777 32.829 ( -16.825 -16.825 -8.180) 25.161 32.829 ( 16.825 16.825 -8.180) 25.161 ======================= Grid point 226 (91/125) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( -0.000 27.911 0.000) 27.911 3.013 ( -0.000 48.100 0.000) 48.100 4.480 ( -0.000 66.078 0.000) 66.078 4.540 ( -0.000 29.636 0.000) 29.636 5.832 ( -0.000 10.319 0.000) 10.319 5.977 ( -0.000 19.683 0.000) 19.683 6.828 ( -0.000 1.140 0.000) 1.140 6.872 ( 0.000 -11.674 -0.000) 11.674 7.291 ( 0.000 -5.207 -0.000) 5.207 7.643 ( -0.000 20.216 0.000) 20.216 7.947 ( 0.000 -6.926 -0.000) 6.926 8.579 ( 0.000 -28.457 -0.000) 28.457 9.315 ( -0.000 6.731 0.000) 6.731 9.395 ( 0.000 -12.351 -0.000) 12.351 9.590 ( 0.000 -2.781 -0.000) 2.781 9.795 ( 0.000 -13.971 -0.000) 13.971 9.977 ( -0.000 4.010 0.000) 4.010 10.329 ( 0.000 -0.168 -0.000) 0.168 10.884 ( 0.000 -34.762 -0.000) 34.762 11.837 ( 0.000 -14.775 -0.000) 14.775 14.209 ( -0.000 15.081 0.000) 15.081 14.351 ( 0.000 -0.710 -0.000) 0.710 15.631 ( 0.000 -22.368 -0.000) 22.368 15.687 ( -0.000 21.298 0.000) 21.298 16.286 ( 0.000 -13.325 -0.000) 13.325 16.927 ( -0.000 2.310 0.000) 2.310 18.735 ( -0.000 3.555 0.000) 3.555 19.118 ( -0.000 0.187 0.000) 0.187 28.788 ( 0.000 -2.011 -0.000) 2.011 28.934 ( 0.000 -1.156 -0.000) 1.156 29.435 ( 0.000 -5.649 -0.000) 5.649 29.806 ( 0.000 -11.175 -0.000) 11.175 30.234 ( -0.000 3.513 0.000) 3.513 31.506 ( 0.000 -6.408 -0.000) 6.408 31.906 ( -0.000 15.833 0.000) 15.833 32.841 ( 0.000 -2.540 -0.000) 2.540 ======================= Grid point 227 (92/125) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.729 ( 47.620 20.720 -0.000) 51.933 3.981 ( 10.939 40.316 0.000) 41.774 5.147 ( 2.388 27.853 0.000) 27.955 5.555 ( -1.323 42.838 0.000) 42.859 5.951 ( 5.307 -5.759 -0.000) 7.831 6.405 ( 4.656 19.139 0.000) 19.697 6.555 ( -9.575 -8.665 0.000) 12.914 6.971 ( 10.864 1.873 -0.000) 11.025 7.143 ( -4.339 -5.667 -0.000) 7.137 7.747 ( 4.705 -17.007 -0.000) 17.646 7.767 ( -3.786 -8.823 -0.000) 9.601 8.431 ( 4.900 16.424 0.000) 17.139 8.940 ( -21.628 -2.216 0.000) 21.741 9.187 ( -3.240 -22.289 -0.000) 22.523 9.395 ( -14.215 -2.014 0.000) 14.357 9.875 ( 21.486 -5.815 -0.000) 22.259 10.075 ( 2.699 2.350 -0.000) 3.579 10.273 ( -4.640 -20.096 -0.000) 20.625 10.339 ( 1.100 -2.055 -0.000) 2.331 11.484 ( -4.321 -17.611 -0.000) 18.133 14.327 ( 2.018 1.718 -0.000) 2.651 14.635 ( 11.448 12.157 0.000) 16.699 15.184 ( -0.151 -23.504 -0.000) 23.505 15.970 ( -6.270 -13.058 -0.000) 14.485 16.079 ( -2.137 22.210 0.000) 22.313 16.908 ( -6.868 2.054 0.000) 7.168 18.802 ( 0.243 3.201 0.000) 3.210 19.064 ( -4.603 -0.393 0.000) 4.619 28.785 ( 3.678 -1.571 -0.000) 3.999 28.932 ( 1.276 -0.007 -0.000) 1.276 29.306 ( -1.704 -5.881 -0.000) 6.123 29.481 ( -7.705 -11.325 -0.000) 13.697 30.461 ( 14.155 2.953 -0.000) 14.460 31.389 ( 4.653 -12.520 -0.000) 13.357 32.197 ( -2.028 16.061 0.000) 16.189 32.728 ( -9.404 1.708 0.000) 9.558 ======================= Grid point 228 (93/125) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.053 ( 51.902 14.730 -0.000) 53.952 4.817 ( 4.834 17.057 0.000) 17.729 5.291 ( 1.114 -14.997 -0.000) 15.038 5.689 ( -15.808 -8.775 0.000) 18.081 6.040 ( 9.484 10.388 0.000) 14.066 6.375 ( -13.266 5.365 0.000) 14.310 6.809 ( 3.555 12.917 0.000) 13.397 6.983 ( -5.326 0.409 0.000) 5.342 7.200 ( 9.670 2.097 -0.000) 9.895 7.480 ( -6.571 -9.982 -0.000) 11.951 7.809 ( 20.608 2.075 -0.000) 20.712 8.392 ( -13.261 -20.391 -0.000) 24.323 8.856 ( -4.308 0.935 0.000) 4.409 8.981 ( 2.978 15.030 0.000) 15.322 9.065 ( -9.758 7.247 0.000) 12.155 9.637 ( -11.748 -19.313 -0.000) 22.606 10.145 ( 2.286 -0.153 -0.000) 2.291 10.151 ( 3.694 -1.635 -0.000) 4.040 10.556 ( 14.813 7.184 -0.000) 16.463 11.027 ( -7.065 -18.440 -0.000) 19.747 14.471 ( 11.332 0.345 -0.000) 11.337 14.768 ( -0.145 -19.199 -0.000) 19.199 15.106 ( 13.103 12.010 -0.000) 17.774 15.566 ( -9.913 -13.092 -0.000) 16.422 16.444 ( -1.974 19.921 0.000) 20.018 16.740 ( -14.352 1.656 0.000) 14.447 18.870 ( 0.251 3.737 0.000) 3.746 18.959 ( -4.950 -0.448 0.000) 4.970 28.876 ( 7.242 0.034 -0.000) 7.242 28.972 ( 2.884 -1.749 -0.000) 3.373 29.165 ( -2.404 -4.006 -0.000) 4.672 29.171 ( -4.648 -6.515 -0.000) 8.003 30.820 ( 18.579 1.044 -0.000) 18.608 31.166 ( 2.431 -18.149 -0.000) 18.311 32.423 ( -4.852 14.696 0.000) 15.476 32.583 ( -13.011 5.459 0.000) 14.110 ======================= Grid point 234 (94/125) ======================= q-point: ( 0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( 0.000 22.753 18.686) 29.443 4.000 ( -0.000 38.397 12.364) 40.339 5.113 ( -0.000 29.764 -1.094) 29.784 5.752 ( -0.000 1.862 -0.759) 2.010 5.845 ( -0.000 36.157 14.536) 38.969 6.133 ( -0.000 13.161 -22.246) 25.848 6.596 ( -0.000 2.097 -19.029) 19.144 6.937 ( 0.000 -8.546 27.289) 28.596 7.250 ( 0.000 -3.063 5.672) 6.446 7.697 ( 0.000 -20.550 -0.488) 20.556 8.124 ( 0.000 -5.063 24.892) 25.401 8.415 ( -0.000 14.731 1.440) 14.801 8.913 ( -0.000 -8.799 -30.610) 31.849 9.194 ( 0.000 -14.083 3.333) 14.472 9.476 ( 0.000 7.018 2.889) 7.590 9.534 ( 0.000 -2.076 -0.281) 2.095 10.095 ( -0.000 -1.320 -2.964) 3.245 10.323 ( 0.000 -0.894 -0.240) 0.926 10.794 ( 0.000 -31.410 35.210) 47.184 11.512 ( 0.000 -16.910 -1.347) 16.964 14.403 ( -0.000 14.603 -8.584) 16.939 14.405 ( 0.000 -0.731 6.962) 7.000 15.207 ( 0.000 -21.801 1.907) 21.884 15.823 ( -0.000 1.097 -12.986) 13.032 16.234 ( 0.000 4.917 6.091) 7.828 16.910 ( -0.000 2.700 -6.647) 7.175 18.817 ( 0.000 3.070 1.980) 3.653 19.209 ( 0.000 -0.872 9.194) 9.236 28.781 ( 0.000 -2.231 3.386) 4.055 28.920 ( 0.000 -1.704 -0.535) 1.786 29.190 ( -0.000 -5.124 -8.584) 9.997 29.705 ( 0.000 -11.491 9.352) 14.815 30.276 ( -0.000 4.363 -3.562) 5.633 31.121 ( -0.000 -2.605 -23.524) 23.668 31.864 ( -0.000 9.709 -18.101) 20.541 33.294 ( 0.000 -0.500 31.717) 31.721 ======================= Grid point 235 (95/125) ======================= q-point: ( 0.31 -0.19 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.213 ( 38.517 17.817 11.161) 43.881 4.720 ( 7.874 26.392 4.926) 27.979 5.276 ( -9.458 -24.265 -4.497) 26.428 5.775 ( 8.451 18.158 -4.529) 20.534 6.311 ( -1.017 3.314 -6.134) 7.046 6.473 ( 0.731 18.406 4.834) 19.044 6.663 ( -4.291 -4.563 4.643) 7.796 6.765 ( 5.262 -1.130 -3.363) 6.347 7.150 ( -4.663 -5.706 1.651) 7.551 7.437 ( 10.372 -5.297 -4.092) 12.345 7.936 ( -7.972 -4.798 22.824) 24.647 8.541 ( -2.274 -20.788 -1.139) 20.943 8.879 ( 5.835 21.541 3.279) 22.557 9.023 ( -8.242 5.551 3.743) 10.619 9.383 ( -11.798 -0.445 1.329) 11.881 9.662 ( 1.344 0.648 -1.136) 1.875 10.071 ( 3.064 -2.767 0.216) 4.134 10.328 ( 2.227 -2.752 3.206) 4.776 10.387 ( 5.483 -11.586 15.109) 19.814 11.143 ( -3.928 -17.275 1.117) 17.751 14.384 ( 0.930 0.798 4.280) 4.452 14.769 ( 7.995 5.536 -8.995) 13.247 14.831 ( 3.049 -13.384 5.412) 14.755 15.638 ( -4.345 -11.337 -6.652) 13.844 16.463 ( -2.200 16.562 -2.191) 16.851 16.899 ( -6.501 2.572 -5.479) 8.883 18.878 ( 0.262 2.918 1.761) 3.418 19.146 ( -4.146 -0.542 8.928) 9.858 28.740 ( 0.362 -1.428 -1.344) 1.994 28.911 ( 2.861 -4.092 -3.369) 6.024 29.113 ( 0.040 -0.931 -0.304) 0.980 29.441 ( -3.133 -10.560 10.544) 15.248 30.463 ( 9.607 3.129 -6.002) 11.752 31.020 ( 3.511 -11.249 -11.358) 16.367 32.037 ( -2.533 9.636 -25.160) 27.061 33.274 ( -7.056 5.993 29.465) 30.885 ======================= Grid point 236 (96/125) ======================= q-point: ( 0.31 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.308 ( 15.017 -15.017 3.369) 21.503 4.383 ( 18.823 -18.823 1.586) 26.667 5.116 ( -3.172 3.172 -1.357) 4.687 6.127 ( -6.015 6.015 7.098) 11.078 6.262 ( -1.605 1.605 6.698) 7.072 6.467 ( -6.223 6.223 3.331) 9.409 6.673 ( -1.725 1.725 -3.276) 4.085 6.906 ( 1.261 -1.261 -16.618) 16.714 6.974 ( 5.427 -5.427 -14.656) 16.543 7.606 ( 8.054 -8.054 -4.850) 12.379 7.772 ( -1.494 1.494 22.980) 23.077 8.253 ( 5.802 -5.802 19.351) 21.019 9.072 ( -11.770 11.770 1.309) 16.697 9.158 ( -7.452 7.452 6.322) 12.290 9.334 ( -4.836 4.836 1.847) 7.085 9.482 ( -4.205 4.205 4.009) 7.172 10.098 ( 3.994 -3.994 2.414) 6.142 10.247 ( 4.755 -4.755 7.863) 10.347 10.546 ( 7.575 -7.575 -6.762) 12.668 10.823 ( 3.579 -3.579 7.343) 8.919 14.442 ( 2.779 -2.779 1.731) 4.294 14.601 ( 7.149 -7.149 6.562) 12.053 15.082 ( 2.489 -2.489 -12.729) 13.207 15.389 ( 2.199 -2.199 0.113) 3.111 16.658 ( -9.234 9.234 -8.303) 15.475 16.808 ( -6.482 6.482 -1.080) 9.230 18.919 ( -0.921 0.921 1.197) 1.769 19.086 ( -2.843 2.843 9.310) 10.140 28.739 ( 1.648 -1.648 -6.298) 6.716 28.877 ( 2.231 -2.231 -4.412) 5.424 29.158 ( 2.043 -2.043 8.295) 8.784 29.262 ( 2.692 -2.692 8.561) 9.369 30.642 ( 4.018 -4.018 -12.651) 13.868 30.893 ( 9.786 -9.786 -1.945) 13.976 32.107 ( -6.326 6.326 -26.779) 28.234 33.263 ( -8.876 8.876 28.586) 31.220 ======================= Grid point 243 (97/125) ======================= q-point: ( 0.42 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.209 ( 0.000 16.564 24.809) 29.831 4.790 ( 0.000 16.999 9.946) 19.694 5.365 ( 0.000 -16.403 -0.524) 16.411 5.542 ( -0.000 21.571 -7.708) 22.907 5.647 ( -0.000 0.158 -33.795) 33.795 6.294 ( -0.000 3.315 -21.025) 21.285 6.703 ( 0.000 6.534 7.300) 9.797 7.008 ( 0.000 -37.332 -12.574) 39.393 7.400 ( 0.000 3.408 7.657) 8.381 7.643 ( 0.000 2.928 53.008) 53.088 8.477 ( -0.000 3.228 -0.887) 3.348 8.517 ( 0.000 -2.781 21.423) 21.603 8.888 ( -0.000 19.094 4.708) 19.666 9.231 ( 0.000 7.273 9.221) 11.744 9.491 ( -0.000 -0.237 -0.539) 0.589 9.721 ( 0.000 5.982 8.458) 10.360 9.993 ( -0.000 -0.398 -6.049) 6.062 10.251 ( -0.000 -3.966 -3.510) 5.296 10.664 ( 0.000 -28.195 9.615) 29.790 11.217 ( 0.000 -12.849 2.636) 13.117 14.425 ( -0.000 7.990 -13.278) 15.496 14.579 ( 0.000 -0.718 12.181) 12.202 14.945 ( 0.000 -13.450 8.668) 16.001 15.529 ( -0.000 -7.649 -7.453) 10.679 16.426 ( -0.000 10.573 -4.369) 11.441 16.777 ( -0.000 2.518 -12.153) 12.411 18.930 ( 0.000 2.880 3.747) 4.726 19.394 ( 0.000 -1.259 11.185) 11.256 28.776 ( -0.000 -3.950 -4.866) 6.268 28.829 ( 0.000 -2.149 5.797) 6.182 29.104 ( 0.000 1.186 1.011) 1.559 29.656 ( 0.000 -11.958 8.053) 14.417 30.259 ( -0.000 4.221 -6.700) 7.919 30.640 ( -0.000 -0.977 -21.506) 21.528 31.665 ( -0.000 2.772 -14.955) 15.209 33.859 ( 0.000 4.398 23.208) 23.621 ======================= Grid point 244 (98/125) ======================= q-point: ( 0.42 -0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.786 ( 28.329 12.614 17.453) 35.584 4.593 ( -6.700 -31.382 5.062) 32.486 5.267 ( 2.080 5.246 14.394) 15.461 5.756 ( 11.329 -1.374 -31.364) 33.376 5.913 ( 5.597 6.706 -15.020) 17.375 6.333 ( 4.262 -27.900 -19.914) 34.542 6.402 ( 0.351 6.152 -22.391) 23.223 6.681 ( -8.054 -2.022 -11.529) 14.207 7.524 ( 4.349 2.008 5.803) 7.525 7.674 ( -6.684 7.019 58.322) 59.122 8.314 ( -8.369 2.341 19.773) 21.599 8.572 ( 3.411 -3.376 19.528) 20.109 9.239 ( -0.668 13.345 2.730) 13.638 9.404 ( -7.213 9.476 3.816) 12.505 9.476 ( -2.681 10.185 8.289) 13.403 9.748 ( -8.023 0.686 6.936) 10.628 9.989 ( 5.957 -5.343 -4.194) 9.034 10.226 ( 7.640 -4.998 -6.681) 11.313 10.297 ( 3.779 -13.753 3.589) 14.708 10.988 ( -1.945 -7.006 8.698) 11.337 14.488 ( 0.888 0.404 -6.772) 6.842 14.569 ( -0.307 -3.323 5.818) 6.707 14.866 ( 8.143 -3.657 7.924) 11.936 15.355 ( -1.858 -6.211 -4.305) 7.782 16.596 ( -4.513 10.306 -10.401) 15.322 16.796 ( -2.467 2.192 -10.085) 10.611 18.977 ( 0.323 1.319 4.205) 4.419 19.349 ( -3.067 0.909 10.743) 11.209 28.684 ( -2.907 -0.315 -0.967) 3.080 28.802 ( -0.111 -0.900 -0.178) 0.924 29.204 ( 7.163 1.002 5.796) 9.269 29.414 ( -0.665 -11.323 7.958) 13.856 30.352 ( 1.293 2.471 -10.617) 10.977 30.615 ( 5.235 -6.508 -12.093) 14.697 31.721 ( -1.007 2.991 -20.112) 20.358 33.911 ( -6.112 7.344 23.154) 25.048 ======================= Grid point 251 (99/125) ======================= q-point: (-0.46 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.954 ( 0.000 11.464 24.270) 26.841 4.790 ( 0.000 -18.329 5.555) 19.153 4.967 ( -0.000 -2.234 -32.906) 32.982 5.424 ( 0.000 0.002 0.899) 0.899 5.540 ( -0.000 -1.206 -15.456) 15.503 5.946 ( -0.000 8.974 -24.833) 26.404 5.985 ( -0.000 -29.405 -15.428) 33.206 6.666 ( 0.000 -18.653 12.298) 22.342 7.596 ( 0.000 4.038 4.198) 5.824 8.573 ( 0.000 13.268 14.100) 19.361 8.817 ( 0.000 0.210 12.641) 12.643 8.879 ( 0.000 9.225 23.307) 25.066 9.360 ( 0.000 14.814 16.517) 22.187 9.498 ( -0.000 1.663 -0.503) 1.738 9.688 ( -0.000 -5.641 -12.151) 13.397 9.805 ( 0.000 9.181 17.498) 19.761 10.003 ( 0.000 3.087 10.751) 11.185 10.021 ( -0.000 -8.694 -6.689) 10.969 10.246 ( 0.000 -13.839 -3.955) 14.393 11.195 ( 0.000 -2.846 10.373) 10.756 14.241 ( -0.000 0.993 -10.614) 10.660 14.824 ( 0.000 -0.636 13.990) 14.004 15.019 ( 0.000 -5.849 14.130) 15.292 15.303 ( -0.000 -4.943 -2.667) 5.617 16.442 ( -0.000 6.347 -10.522) 12.289 16.551 ( -0.000 1.638 -15.068) 15.157 19.061 ( 0.000 2.239 4.575) 5.093 19.567 ( 0.000 -0.341 8.086) 8.093 28.717 ( 0.000 2.260 1.330) 2.622 28.918 ( 0.000 -1.557 7.035) 7.205 29.163 ( 0.000 1.635 1.211) 2.034 29.552 ( 0.000 -12.234 5.187) 13.288 30.179 ( -0.000 2.908 -8.626) 9.103 30.286 ( -0.000 -0.313 -14.011) 14.014 31.409 ( -0.000 -1.896 -11.851) 12.002 34.353 ( 0.000 7.622 16.092) 17.806 ======================= Grid point 252 (100/125) ======================= q-point: (-0.46 -0.21 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.330 ( 5.510 -5.510 20.008) 21.471 4.335 ( 5.323 -5.323 15.937) 17.625 5.106 ( 9.753 -9.753 -27.555) 30.815 5.175 ( 11.590 -11.590 -26.979) 31.567 5.529 ( 6.355 -6.355 -20.520) 22.402 5.798 ( -1.987 1.987 6.535) 7.114 6.062 ( -6.602 6.602 -27.623) 29.158 6.457 ( 9.852 -9.852 4.298) 14.581 7.646 ( -0.964 0.964 3.934) 4.164 8.734 ( -5.645 5.645 13.950) 16.073 8.741 ( -7.427 7.427 18.458) 21.237 9.028 ( -4.716 4.716 27.851) 28.638 9.448 ( -6.621 6.621 -1.506) 9.483 9.572 ( 4.219 -4.219 -1.149) 6.077 9.620 ( 2.655 -2.655 1.190) 3.939 9.851 ( 0.528 -0.528 -4.273) 4.338 9.907 ( -6.386 6.386 11.108) 14.316 10.089 ( 3.630 -3.630 13.654) 14.587 10.120 ( 5.648 -5.648 -3.903) 8.890 11.160 ( -0.313 0.313 13.385) 13.393 14.259 ( -0.270 0.270 -10.086) 10.094 14.799 ( -0.682 0.682 13.834) 13.867 14.974 ( 7.070 -7.070 13.809) 17.049 15.250 ( -0.301 0.301 -1.175) 1.250 16.488 ( -4.785 4.785 -14.245) 15.771 16.585 ( 0.070 -0.070 -14.023) 14.024 19.084 ( -0.237 0.237 5.338) 5.349 19.557 ( -1.528 1.528 7.782) 8.076 28.762 ( -4.072 4.072 4.555) 7.343 28.842 ( -2.212 2.212 3.344) 4.579 29.296 ( 6.948 -6.948 3.167) 10.324 29.343 ( 3.880 -3.880 6.032) 8.155 30.188 ( -2.418 2.418 -10.286) 10.839 30.307 ( 3.375 -3.375 -10.879) 11.880 31.397 ( 1.051 -1.051 -14.489) 14.565 34.425 ( -5.714 5.714 16.920) 18.750 ======================= Grid point 259 (101/125) ======================= q-point: (-0.34 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.210 ( -0.000 -0.540 -29.121) 29.126 4.376 ( -0.000 -15.738 -26.432) 30.763 4.647 ( 0.000 7.871 10.770) 13.340 5.012 ( 0.000 -24.320 18.934) 30.822 5.067 ( -0.000 -11.612 -11.979) 16.683 5.619 ( -0.000 4.268 -21.594) 22.012 5.622 ( -0.000 4.996 -24.437) 24.942 6.867 ( 0.000 -12.914 42.995) 44.892 7.698 ( -0.000 2.268 0.227) 2.279 8.584 ( -0.000 -4.401 -48.015) 48.217 8.980 ( 0.000 4.545 2.344) 5.113 9.009 ( 0.000 1.948 4.850) 5.226 9.424 ( -0.000 12.628 -4.262) 13.328 9.516 ( -0.000 2.300 -2.623) 3.488 9.721 ( -0.000 -7.792 -5.749) 9.683 9.857 ( -0.000 -4.160 -11.421) 12.155 10.095 ( 0.000 12.890 12.718) 18.108 10.241 ( 0.000 1.012 9.494) 9.548 10.708 ( 0.000 -2.986 56.606) 56.685 11.440 ( 0.000 1.714 14.062) 14.166 14.157 ( -0.000 3.149 -1.343) 3.423 15.055 ( 0.000 -0.270 9.473) 9.477 15.132 ( 0.000 -7.459 9.267) 11.896 15.286 ( 0.000 1.530 4.025) 4.306 16.296 ( -0.000 0.681 -9.822) 9.846 16.298 ( -0.000 0.447 -11.627) 11.636 19.184 ( 0.000 1.511 4.494) 4.741 19.679 ( 0.000 0.726 2.894) 2.984 28.900 ( 0.000 7.874 6.221) 10.035 29.031 ( 0.000 -0.578 6.394) 6.420 29.194 ( 0.000 0.082 0.399) 0.408 29.406 ( 0.000 -9.686 1.755) 9.844 30.050 ( -0.000 1.084 -8.137) 8.209 30.070 ( -0.000 -0.727 -8.211) 8.243 31.184 ( -0.000 -3.294 -4.991) 5.980 34.750 ( 0.000 6.687 10.562) 12.501 ======================= Grid point 267 (102/125) ======================= q-point: (-0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.541 ( -0.000 -0.000 -36.776) 36.776 3.541 ( -0.000 -0.000 -36.776) 36.776 4.444 ( -0.000 -0.000 -22.175) 22.175 5.218 ( -0.000 -0.000 -3.434) 3.434 5.218 ( -0.000 -0.000 -3.434) 3.434 5.298 ( 0.000 0.000 12.530) 12.530 5.298 ( 0.000 0.000 12.530) 12.530 7.307 ( -0.000 -0.000 -73.100) 73.100 7.661 ( 0.000 0.000 47.549) 47.549 7.693 ( -0.000 -0.000 -2.825) 2.825 9.057 ( -0.000 -0.000 -2.449) 2.449 9.057 ( -0.000 -0.000 -2.449) 2.449 9.341 ( -0.000 -0.000 -25.834) 25.834 9.415 ( -0.000 -0.000 -7.337) 7.337 9.611 ( 0.000 0.000 0.024) 0.024 9.611 ( 0.000 0.000 0.024) 0.024 10.392 ( 0.000 0.000 4.847) 4.847 10.392 ( 0.000 0.000 4.847) 4.847 11.731 ( 0.000 0.000 13.312) 13.312 11.750 ( 0.000 0.000 51.307) 51.307 14.276 ( 0.000 0.000 7.380) 7.380 15.107 ( -0.000 -0.000 -5.040) 5.040 15.107 ( -0.000 -0.000 -5.040) 5.040 15.429 ( 0.000 0.000 8.839) 8.839 16.203 ( 0.000 0.000 2.759) 2.759 16.203 ( 0.000 0.000 2.759) 2.759 19.281 ( 0.000 0.000 3.430) 3.430 19.690 ( -0.000 -0.000 -2.872) 2.872 29.115 ( 0.000 0.000 1.981) 1.981 29.115 ( 0.000 0.000 1.981) 1.981 29.227 ( 0.000 0.000 4.996) 4.996 29.278 ( -0.000 -0.000 -3.366) 3.366 29.939 ( -0.000 -0.000 -3.456) 3.456 29.939 ( -0.000 -0.000 -3.456) 3.456 31.139 ( 0.000 0.000 4.095) 4.095 34.981 ( 0.000 0.000 5.778) 5.778 ======================= Grid point 271 (103/125) ======================= q-point: (-0.22 -0.22 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 187 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.888 ( -11.031 -11.031 -2.516) 15.801 4.888 ( 11.031 11.031 -2.516) 15.801 5.027 ( -0.487 -0.487 5.366) 5.410 5.027 ( 0.487 0.487 5.366) 5.410 6.591 ( -9.878 -9.878 -0.375) 13.975 6.591 ( 9.878 9.878 -0.375) 13.975 7.130 ( -8.473 -8.473 1.296) 12.053 7.130 ( 8.473 8.473 1.296) 12.053 8.065 ( -9.572 -9.572 -0.938) 13.570 8.065 ( 9.572 9.572 -0.938) 13.570 8.780 ( -1.237 -1.237 -1.793) 2.505 8.780 ( 1.237 1.237 -1.793) 2.505 9.024 ( -8.020 -8.020 -25.554) 27.958 9.024 ( 8.020 8.020 -25.554) 27.958 9.606 ( -2.236 -2.236 -14.595) 14.934 9.606 ( 2.236 2.236 -14.595) 14.934 10.104 ( -21.711 -21.711 28.589) 41.953 10.104 ( 21.711 21.711 28.589) 41.953 10.768 ( -9.911 -9.911 1.218) 14.069 10.768 ( 9.911 9.911 1.218) 14.069 14.703 ( -7.088 -7.088 -4.040) 10.808 14.703 ( 7.088 7.088 -4.040) 10.808 15.106 ( -0.832 -0.832 6.154) 6.265 15.106 ( 0.832 0.832 6.154) 6.265 16.453 ( -0.543 -0.543 -2.292) 2.417 16.453 ( 0.543 0.543 -2.292) 2.417 19.177 ( -4.173 -4.173 -1.918) 6.206 19.177 ( 4.173 4.173 -1.918) 6.206 28.458 ( -0.406 -0.406 1.903) 1.988 28.458 ( 0.406 0.406 1.903) 1.988 29.799 ( -1.991 -1.991 -2.882) 4.029 29.799 ( 1.991 1.991 -2.882) 4.029 30.076 ( -3.150 -3.150 6.308) 7.722 30.076 ( 3.150 3.150 6.308) 7.722 32.932 ( -19.237 -19.237 -2.602) 27.329 32.932 ( 19.237 19.237 -2.602) 27.329 ======================= Grid point 301 (104/125) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( -0.000 25.042 0.000) 25.042 3.874 ( -0.000 42.318 0.000) 42.318 5.124 ( -0.000 31.365 0.000) 31.365 5.569 ( -0.000 46.241 0.000) 46.241 5.901 ( 0.000 -6.465 -0.000) 6.465 6.358 ( -0.000 19.613 0.000) 19.613 6.652 ( 0.000 -9.790 -0.000) 9.790 6.857 ( -0.000 2.109 0.000) 2.109 7.185 ( 0.000 -5.781 -0.000) 5.781 7.705 ( 0.000 -17.732 -0.000) 17.732 7.804 ( 0.000 -7.892 -0.000) 7.892 8.386 ( -0.000 14.899 0.000) 14.899 9.160 ( 0.000 -14.005 -0.000) 14.005 9.417 ( 0.000 -25.208 -0.000) 25.208 9.448 ( -0.000 7.011 0.000) 7.011 9.539 ( 0.000 -2.419 -0.000) 2.419 10.043 ( -0.000 2.612 0.000) 2.612 10.323 ( 0.000 -21.557 -0.000) 21.557 10.325 ( 0.000 -0.260 -0.000) 0.260 11.525 ( 0.000 -17.843 -0.000) 17.843 14.337 ( 0.000 -0.709 -0.000) 0.709 14.495 ( -0.000 14.711 0.000) 14.711 15.185 ( 0.000 -23.560 -0.000) 23.560 16.030 ( 0.000 -13.809 -0.000) 13.809 16.101 ( -0.000 21.815 0.000) 21.815 16.975 ( -0.000 2.715 0.000) 2.715 18.800 ( -0.000 3.342 0.000) 3.342 19.112 ( 0.000 -0.802 -0.000) 0.802 28.748 ( 0.000 -2.154 -0.000) 2.154 28.920 ( 0.000 -0.363 -0.000) 0.363 29.322 ( 0.000 -5.988 -0.000) 5.988 29.570 ( 0.000 -13.430 -0.000) 13.430 30.311 ( -0.000 4.481 0.000) 4.481 31.343 ( 0.000 -10.723 -0.000) 10.723 32.216 ( -0.000 16.512 0.000) 16.512 32.820 ( -0.000 0.497 0.000) 0.497 ======================= Grid point 302 (105/125) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.103 ( 42.611 18.341 -0.000) 46.391 4.678 ( 7.042 31.947 0.000) 32.714 5.374 ( -7.342 -24.827 -0.000) 25.890 5.842 ( 10.354 15.909 0.000) 18.981 5.948 ( -10.252 -1.533 0.000) 10.366 6.583 ( -7.944 10.936 0.000) 13.517 6.727 ( 4.292 13.603 0.000) 14.264 7.018 ( 8.591 4.333 -0.000) 9.622 7.054 ( -2.392 -3.067 -0.000) 3.889 7.507 ( 9.892 -5.110 -0.000) 11.134 7.600 ( -5.299 -8.710 -0.000) 10.195 8.576 ( -4.751 -36.428 -0.000) 36.737 8.842 ( 5.184 22.786 0.000) 23.368 8.996 ( -11.405 5.783 0.000) 12.787 9.369 ( -13.466 -0.493 0.000) 13.476 9.716 ( 5.481 -8.108 -0.000) 9.787 10.064 ( 2.550 -3.599 -0.000) 4.411 10.097 ( 2.530 -0.162 -0.000) 2.535 10.364 ( 5.211 2.289 -0.000) 5.692 11.132 ( -3.859 -19.165 -0.000) 19.549 14.340 ( 2.838 0.143 -0.000) 2.842 14.771 ( -0.116 -19.173 -0.000) 19.173 14.871 ( 10.566 11.982 0.000) 15.976 15.711 ( -5.191 -14.188 -0.000) 15.108 16.481 ( -1.646 19.747 0.000) 19.815 16.953 ( -7.765 2.496 0.000) 8.156 18.866 ( 0.171 3.600 0.000) 3.604 19.049 ( -3.905 -1.155 0.000) 4.072 28.757 ( 4.836 -1.427 -0.000) 5.042 28.926 ( 1.720 -1.264 -0.000) 2.135 29.203 ( -1.409 -4.759 -0.000) 4.963 29.266 ( -4.643 -10.572 -0.000) 11.546 30.522 ( 12.015 3.385 -0.000) 12.483 31.125 ( 1.612 -14.793 -0.000) 14.880 32.494 ( -2.540 14.877 0.000) 15.092 32.783 ( -7.524 3.713 0.000) 8.390 ======================= Grid point 303 (106/125) ======================= q-point: ( 0.25 -0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.312 ( -11.992 -49.361 -0.000) 50.796 4.312 ( 49.361 11.992 -0.000) 50.796 5.464 ( -11.661 -3.058 0.000) 12.055 5.464 ( 3.058 11.661 0.000) 12.055 6.372 ( -17.814 -2.482 0.000) 17.986 6.372 ( 2.482 17.814 0.000) 17.986 6.985 ( -2.951 0.867 0.000) 3.075 6.985 ( -0.867 2.951 0.000) 3.075 7.297 ( -1.819 -3.693 0.000) 4.117 7.297 ( 3.693 1.819 0.000) 4.117 7.876 ( 2.594 -21.803 -0.000) 21.957 7.876 ( 21.803 -2.594 -0.000) 21.957 9.078 ( -16.386 4.788 0.000) 17.072 9.078 ( -4.788 16.386 0.000) 17.072 9.375 ( -14.896 -8.139 0.000) 16.975 9.375 ( 8.139 14.896 0.000) 16.975 10.115 ( 2.660 -2.745 0.000) 3.822 10.115 ( 2.745 -2.660 0.000) 3.822 10.682 ( -4.048 -15.373 0.000) 15.897 10.682 ( 15.373 4.048 0.000) 15.897 14.475 ( 1.162 -9.918 0.000) 9.986 14.475 ( 9.918 -1.162 0.000) 9.986 15.308 ( -6.682 -11.353 0.000) 13.173 15.308 ( 11.353 6.682 0.000) 13.173 16.778 ( -13.956 3.130 0.000) 14.302 16.778 ( -3.130 13.956 0.000) 14.302 18.948 ( -3.049 0.629 0.000) 3.114 18.948 ( -0.629 3.049 0.000) 3.114 28.870 ( 2.507 -6.108 -0.000) 6.603 28.870 ( 6.108 -2.507 -0.000) 6.603 29.118 ( 0.306 -0.390 0.000) 0.496 29.118 ( 0.390 -0.306 0.000) 0.496 30.837 ( 1.208 -13.928 -0.000) 13.980 30.837 ( 13.928 -1.208 -0.000) 13.980 32.679 ( -8.577 7.730 0.000) 11.546 32.679 ( -7.730 8.577 0.000) 11.546 ======================= Grid point 310 (107/125) ======================= q-point: ( 0.37 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( 0.000 19.520 15.505) 24.929 4.642 ( -0.000 28.319 4.613) 28.692 5.396 ( 0.000 -32.106 -3.701) 32.319 5.662 ( -0.000 27.420 -4.716) 27.822 6.300 ( -0.000 4.439 -31.817) 32.125 6.477 ( 0.000 20.395 26.819) 33.693 6.667 ( -0.000 4.828 -17.903) 18.543 6.754 ( 0.000 -9.381 19.395) 21.545 7.227 ( 0.000 1.113 9.981) 10.042 7.311 ( -0.000 -13.551 -10.988) 17.446 8.028 ( 0.000 -4.836 27.611) 28.032 8.544 ( 0.000 -25.880 -4.821) 26.325 8.822 ( -0.000 22.608 2.425) 22.738 9.137 ( -0.000 6.469 0.013) 6.469 9.502 ( -0.000 -0.662 -0.449) 0.800 9.606 ( 0.000 6.024 3.655) 7.046 10.048 ( 0.000 -3.879 -0.666) 3.936 10.303 ( -0.000 -1.226 -1.844) 2.214 10.341 ( 0.000 -16.439 20.743) 26.467 11.181 ( 0.000 -17.590 1.211) 17.631 14.392 ( 0.000 -0.625 6.912) 6.941 14.659 ( -0.000 11.937 -9.614) 15.328 14.816 ( 0.000 -18.268 4.493) 18.812 15.681 ( -0.000 -11.688 -7.278) 13.768 16.484 ( -0.000 16.451 -1.680) 16.537 16.962 ( -0.000 2.684 -6.714) 7.230 18.875 ( 0.000 2.940 1.623) 3.359 19.188 ( 0.000 -1.173 9.187) 9.261 28.740 ( 0.000 -2.038 3.258) 3.843 28.873 ( -0.000 -3.400 -4.070) 5.303 29.119 ( -0.000 -2.122 -3.540) 4.127 29.475 ( 0.000 -12.150 10.230) 15.883 30.363 ( -0.000 4.683 -3.837) 6.054 30.987 ( -0.000 -10.084 -12.842) 16.328 32.061 ( -0.000 10.260 -26.254) 28.187 33.343 ( 0.000 4.951 29.942) 30.349 ======================= Grid point 311 (108/125) ======================= q-point: ( 0.37 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.514 ( 36.507 13.553 10.255) 40.269 4.534 ( -7.131 -45.875 2.205) 46.478 5.097 ( 2.762 12.151 -1.681) 12.574 6.152 ( 2.677 15.827 -10.143) 18.988 6.305 ( -3.930 0.545 -1.848) 4.377 6.574 ( 3.504 -2.511 2.459) 4.963 6.669 ( -3.931 2.299 8.608) 9.738 6.808 ( 4.448 2.552 -19.943) 20.592 7.022 ( -7.710 -6.001 -12.851) 16.143 7.425 ( 9.643 -0.160 2.306) 9.916 7.856 ( -6.209 -2.918 27.019) 27.876 8.173 ( 4.237 -14.573 21.139) 26.023 9.197 ( -2.858 14.746 1.054) 15.058 9.305 ( -2.088 17.619 5.018) 18.438 9.400 ( -10.414 2.646 1.519) 10.852 9.648 ( -6.893 -1.585 3.829) 8.043 10.013 ( 4.617 -3.112 0.157) 5.570 10.167 ( 3.824 -7.375 7.683) 11.315 10.352 ( 8.781 -1.440 -5.554) 10.490 10.841 ( -2.270 -13.428 6.346) 15.024 14.389 ( 1.527 -0.054 5.207) 5.427 14.540 ( 0.991 -10.620 5.335) 11.926 14.944 ( 8.500 5.729 -11.163) 15.156 15.422 ( -2.965 -10.179 -2.245) 10.837 16.756 ( -2.456 13.469 -5.871) 14.896 16.946 ( -6.277 2.328 -5.386) 8.593 18.924 ( 0.068 1.741 0.826) 1.929 19.144 ( -2.745 0.509 9.760) 10.151 28.713 ( 0.899 -1.396 -1.630) 2.327 28.828 ( 2.822 -4.465 -2.007) 5.651 29.113 ( 1.405 0.592 2.772) 3.163 29.257 ( -0.725 -8.186 8.001) 11.469 30.521 ( 6.899 2.795 -6.485) 9.873 30.793 ( 1.866 -11.707 -6.095) 13.330 32.201 ( -3.432 7.325 -29.034) 30.139 33.403 ( -5.382 6.945 29.288) 30.578 ======================= Grid point 318 (109/125) ======================= q-point: ( 0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.492 ( 0.000 12.928 22.462) 25.917 4.658 ( 0.000 -30.027 5.319) 30.494 5.247 ( 0.000 5.324 14.892) 15.815 5.634 ( -0.000 -1.153 -35.853) 35.872 5.852 ( -0.000 9.714 -16.509) 19.155 6.298 ( -0.000 -31.525 -18.403) 36.503 6.396 ( -0.000 8.570 -21.408) 23.060 6.771 ( -0.000 -1.769 -16.976) 17.068 7.474 ( 0.000 3.642 8.388) 9.145 7.743 ( 0.000 6.943 60.503) 60.900 8.465 ( 0.000 -1.840 17.318) 17.416 8.470 ( 0.000 -1.974 23.435) 23.518 9.232 ( -0.000 16.332 2.318) 16.496 9.498 ( 0.000 16.581 9.874) 19.298 9.507 ( -0.000 2.065 -0.435) 2.110 9.814 ( 0.000 3.745 8.017) 8.849 9.929 ( -0.000 -6.238 -5.259) 8.159 10.153 ( -0.000 -6.492 -6.680) 9.315 10.254 ( 0.000 -14.981 4.097) 15.531 11.009 ( 0.000 -8.612 8.798) 12.311 14.494 ( -0.000 -0.496 -13.307) 13.316 14.567 ( 0.000 -0.522 12.055) 12.067 14.775 ( 0.000 -4.773 9.040) 10.223 15.376 ( -0.000 -7.249 -4.429) 8.495 16.638 ( -0.000 10.642 -9.192) 14.062 16.821 ( -0.000 2.017 -12.416) 12.579 18.973 ( 0.000 1.489 4.082) 4.345 19.380 ( 0.000 -0.047 10.938) 10.938 28.729 ( -0.000 -0.965 -2.390) 2.577 28.792 ( 0.000 -1.631 5.745) 5.972 29.129 ( 0.000 1.208 1.957) 2.300 29.422 ( 0.000 -12.091 7.885) 14.435 30.335 ( -0.000 3.617 -7.302) 8.149 30.565 ( -0.000 -5.798 -13.830) 14.996 31.732 ( -0.000 3.824 -21.833) 22.165 33.970 ( 0.000 6.494 23.612) 24.489 ======================= Grid point 319 (110/125) ======================= q-point: (-0.51 -0.26 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.969 ( 10.109 -10.109 16.304) 21.684 3.986 ( 10.770 -10.770 17.587) 23.266 5.324 ( -1.244 1.244 13.475) 13.589 5.707 ( 5.159 -5.159 -33.223) 34.014 5.900 ( 13.645 -13.645 -28.818) 34.682 5.948 ( 0.989 -0.989 -22.424) 22.468 6.573 ( -5.792 5.791 -24.677) 26.001 6.660 ( -2.088 2.088 -15.295) 15.577 7.532 ( 0.770 -0.770 7.680) 7.757 7.812 ( -6.442 6.442 64.664) 65.303 8.371 ( -3.589 3.589 23.765) 24.301 8.509 ( 3.248 -3.248 23.845) 24.284 9.459 ( -7.062 7.062 0.049) 9.987 9.486 ( -5.260 5.260 2.121) 7.735 9.710 ( -7.427 7.427 8.790) 13.696 9.761 ( -2.484 2.484 5.357) 6.406 9.881 ( 4.152 -4.152 -6.169) 8.517 10.097 ( 7.319 -7.319 -7.870) 13.003 10.124 ( 6.185 -6.185 2.845) 9.198 10.909 ( 1.824 -1.824 12.657) 12.917 14.474 ( 0.088 -0.088 -7.045) 7.046 14.549 ( -0.313 0.313 11.364) 11.372 14.772 ( 6.361 -6.361 2.238) 9.270 15.289 ( 1.110 -1.110 -2.130) 2.646 16.752 ( -5.616 5.616 -12.468) 14.783 16.832 ( -1.610 1.610 -11.014) 11.247 18.988 ( -0.045 0.045 4.224) 4.224 19.374 ( -1.410 1.410 10.840) 11.021 28.702 ( -2.008 2.008 1.813) 3.369 28.787 ( 0.901 -0.901 2.326) 2.652 29.219 ( 2.094 -2.094 6.311) 6.971 29.224 ( 5.389 -5.389 4.094) 8.651 30.387 ( -1.006 1.006 -9.907) 10.009 30.499 ( 4.655 -4.655 -8.518) 10.766 31.774 ( -2.158 2.158 -24.310) 24.500 34.032 ( -4.838 4.838 23.913) 24.872 ======================= Grid point 326 (111/125) ======================= q-point: (-0.40 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.137 ( 0.000 7.270 23.863) 24.946 4.409 ( 0.000 -18.599 18.562) 26.277 4.933 ( -0.000 -1.258 -33.581) 33.605 5.131 ( -0.000 -20.506 -27.172) 34.041 5.461 ( -0.000 -4.803 -23.885) 24.363 5.832 ( 0.000 5.259 14.234) 15.174 6.124 ( -0.000 7.754 -26.452) 27.566 6.360 ( -0.000 -13.521 -5.639) 14.650 7.654 ( 0.000 1.986 4.581) 4.992 8.772 ( 0.000 6.940 14.315) 15.909 8.828 ( 0.000 0.706 14.515) 14.532 9.090 ( 0.000 11.795 33.849) 35.846 9.499 ( -0.000 -7.664 -14.967) 16.815 9.552 ( -0.000 4.064 -1.310) 4.270 9.576 ( 0.000 6.736 15.498) 16.898 9.851 ( -0.000 -8.782 -7.545) 11.578 9.987 ( 0.000 6.617 15.193) 16.571 10.042 ( 0.000 1.213 10.382) 10.453 10.052 ( 0.000 -8.072 -3.197) 8.682 11.165 ( 0.000 -0.603 14.351) 14.364 14.265 ( -0.000 1.688 -10.055) 10.196 14.815 ( 0.000 -0.340 13.930) 13.934 14.889 ( 0.000 -6.890 13.939) 15.549 15.257 ( -0.000 -0.537 -0.453) 0.702 16.544 ( -0.000 4.009 -14.324) 14.874 16.575 ( -0.000 0.906 -15.496) 15.522 19.085 ( 0.000 0.466 5.550) 5.570 19.574 ( 0.000 0.774 7.879) 7.917 28.798 ( 0.000 5.939 4.286) 7.324 28.895 ( 0.000 -0.846 7.215) 7.265 29.173 ( 0.000 -1.507 1.646) 2.232 29.335 ( 0.000 -9.104 5.194) 10.481 30.223 ( -0.000 1.695 -9.316) 9.469 30.260 ( -0.000 -1.771 -10.769) 10.914 31.389 ( -0.000 -0.394 -16.261) 16.266 34.481 ( 0.000 5.249 17.503) 18.273 ======================= Grid point 334 (112/125) ======================= q-point: (-0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.204 ( -0.000 -0.000 -31.738) 31.738 4.204 ( -0.000 -0.000 -31.738) 31.738 4.774 ( 0.000 0.000 24.327) 24.327 4.774 ( 0.000 0.000 24.327) 24.327 4.903 ( -0.000 -0.000 -25.357) 25.357 5.671 ( -0.000 -0.000 -26.232) 26.232 5.671 ( -0.000 -0.000 -26.232) 26.232 6.736 ( 0.000 0.000 46.817) 46.817 7.720 ( 0.000 0.000 0.292) 0.292 8.526 ( -0.000 -0.000 -52.874) 52.874 9.031 ( 0.000 0.000 5.364) 5.364 9.031 ( 0.000 0.000 5.364) 5.364 9.566 ( -0.000 -0.000 -8.294) 8.294 9.616 ( -0.000 -0.000 -0.374) 0.374 9.616 ( -0.000 -0.000 -0.374) 0.374 9.758 ( -0.000 -0.000 -16.352) 16.352 10.251 ( 0.000 0.000 9.504) 9.504 10.251 ( 0.000 0.000 9.504) 9.504 10.645 ( 0.000 0.000 63.162) 63.162 11.458 ( 0.000 0.000 15.026) 15.026 14.195 ( 0.000 0.000 0.268) 0.268 15.052 ( 0.000 0.000 9.599) 9.599 15.052 ( 0.000 0.000 9.599) 9.599 15.301 ( 0.000 0.000 4.431) 4.431 16.303 ( -0.000 -0.000 -11.956) 11.956 16.303 ( -0.000 -0.000 -11.956) 11.956 19.197 ( 0.000 0.000 5.232) 5.232 19.690 ( 0.000 0.000 2.911) 2.911 29.025 ( 0.000 0.000 6.616) 6.616 29.025 ( 0.000 0.000 6.616) 6.616 29.152 ( 0.000 0.000 2.900) 2.900 29.307 ( 0.000 0.000 0.585) 0.585 30.061 ( -0.000 -0.000 -8.514) 8.514 30.061 ( -0.000 -0.000 -8.514) 8.514 31.153 ( -0.000 -0.000 -6.223) 6.223 34.817 ( 0.000 0.000 11.512) 11.512 ======================= Grid point 377 (113/125) ======================= q-point: ( 0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.655 ( -0.000 20.891 0.000) 20.891 4.606 ( -0.000 34.216 0.000) 34.216 5.480 ( 0.000 -37.372 -0.000) 37.372 5.710 ( -0.000 29.805 0.000) 29.805 6.049 ( -0.000 1.543 0.000) 1.543 6.661 ( -0.000 13.186 0.000) 13.186 6.679 ( -0.000 12.483 0.000) 12.483 6.928 ( -0.000 6.404 0.000) 6.404 7.077 ( 0.000 -5.506 -0.000) 5.506 7.420 ( 0.000 -7.565 -0.000) 7.565 7.655 ( 0.000 -7.670 -0.000) 7.670 8.607 ( 0.000 -40.193 -0.000) 40.193 8.794 ( -0.000 23.266 0.000) 23.266 9.177 ( -0.000 0.012 0.000) 0.012 9.506 ( 0.000 -0.842 -0.000) 0.842 9.572 ( -0.000 5.915 0.000) 5.915 10.060 ( 0.000 -8.210 -0.000) 8.210 10.067 ( 0.000 -0.166 -0.000) 0.166 10.321 ( 0.000 -0.062 -0.000) 0.062 11.169 ( 0.000 -19.386 -0.000) 19.386 14.324 ( 0.000 -0.606 -0.000) 0.606 14.758 ( -0.000 12.736 0.000) 12.736 14.772 ( 0.000 -19.167 -0.000) 19.167 15.760 ( 0.000 -14.522 -0.000) 14.522 16.498 ( -0.000 19.500 0.000) 19.500 17.027 ( -0.000 2.726 0.000) 2.726 18.864 ( -0.000 3.529 0.000) 3.529 19.089 ( 0.000 -1.603 -0.000) 1.603 28.708 ( 0.000 -1.969 -0.000) 1.969 28.910 ( 0.000 -1.298 -0.000) 1.298 29.216 ( 0.000 -4.952 -0.000) 4.952 29.316 ( 0.000 -12.462 -0.000) 12.462 30.400 ( -0.000 4.837 0.000) 4.837 31.109 ( 0.000 -13.429 -0.000) 13.429 32.518 ( -0.000 14.977 0.000) 14.977 32.856 ( -0.000 2.974 0.000) 2.974 ======================= Grid point 378 (114/125) ======================= q-point: ( 0.31 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.413 ( 39.675 13.909 -0.000) 42.042 4.501 ( -7.230 -49.257 -0.000) 49.785 5.273 ( 7.281 23.204 0.000) 24.320 5.794 ( -12.683 -10.077 0.000) 16.199 6.281 ( 4.347 23.445 0.000) 23.845 6.702 ( -14.498 0.365 0.000) 14.503 6.896 ( 6.825 4.952 -0.000) 8.433 7.029 ( 0.920 -1.203 -0.000) 1.514 7.150 ( 5.596 8.247 0.000) 9.966 7.440 ( -7.069 -8.190 -0.000) 10.819 7.484 ( 12.536 0.435 -0.000) 12.543 7.891 ( 1.457 -32.137 -0.000) 32.170 9.198 ( -7.637 13.973 0.000) 15.923 9.244 ( 3.333 18.961 0.000) 19.251 9.387 ( -12.249 2.608 0.000) 12.524 9.606 ( -7.766 -3.845 0.000) 8.666 10.023 ( 6.037 -1.843 -0.000) 6.313 10.066 ( 2.649 -3.090 -0.000) 4.070 10.415 ( 9.840 2.847 -0.000) 10.244 10.771 ( -3.320 -18.382 -0.000) 18.679 14.340 ( 3.442 -0.075 -0.000) 3.443 14.478 ( -0.102 -11.345 -0.000) 11.345 15.074 ( 10.022 9.061 -0.000) 13.511 15.440 ( -4.805 -13.900 -0.000) 14.707 16.813 ( -1.362 14.839 0.000) 14.902 16.998 ( -7.995 2.208 0.000) 8.294 18.937 ( 0.479 3.747 0.000) 3.778 19.023 ( -3.156 -1.403 0.000) 3.454 28.732 ( 5.710 -1.152 -0.000) 5.825 28.851 ( 0.959 -6.876 -0.000) 6.942 29.126 ( -1.148 -3.460 -0.000) 3.646 29.132 ( -0.808 -2.591 -0.000) 2.714 30.586 ( 9.843 3.165 -0.000) 10.339 30.850 ( -0.546 -13.566 -0.000) 13.577 32.747 ( -2.526 11.453 0.000) 11.728 32.857 ( -6.574 3.823 0.000) 7.605 ======================= Grid point 385 (115/125) ======================= q-point: ( 0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 329 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( 0.000 14.505 13.631) 19.905 4.604 ( 0.000 -45.829 1.865) 45.867 5.066 ( -0.000 14.271 -0.738) 14.290 6.116 ( -0.000 18.778 -11.797) 22.176 6.341 ( -0.000 1.201 -34.665) 34.686 6.513 ( 0.000 -5.754 33.459) 33.950 6.732 ( 0.000 -1.500 1.036) 1.823 6.757 ( -0.000 5.246 -16.255) 17.081 7.161 ( -0.000 -4.594 -16.720) 17.340 7.280 ( 0.000 3.318 11.460) 11.931 7.945 ( 0.000 -3.751 29.738) 29.974 8.105 ( 0.000 -17.292 19.082) 25.751 9.206 ( -0.000 17.732 0.374) 17.736 9.359 ( -0.000 14.718 5.297) 15.642 9.514 ( -0.000 2.142 -0.270) 2.159 9.702 ( 0.000 3.959 3.756) 5.457 9.960 ( 0.000 -4.774 0.534) 4.804 10.123 ( 0.000 -8.286 7.694) 11.308 10.270 ( -0.000 -2.659 -5.020) 5.681 10.865 ( 0.000 -14.903 5.907) 16.031 14.382 ( 0.000 -0.449 6.871) 6.886 14.532 ( 0.000 -10.917 4.964) 11.993 14.850 ( -0.000 7.294 -11.026) 13.220 15.454 ( 0.000 -11.207 -3.222) 11.661 16.777 ( -0.000 13.605 -5.041) 14.509 17.009 ( -0.000 2.190 -6.814) 7.157 18.923 ( -0.000 1.876 0.754) 2.022 19.173 ( 0.000 -0.320 9.826) 9.831 28.706 ( 0.000 -1.545 3.152) 3.510 28.794 ( -0.000 -4.617 -3.860) 6.018 29.104 ( 0.000 0.114 0.222) 0.250 29.266 ( 0.000 -9.338 7.913) 12.240 30.447 ( -0.000 4.051 -4.145) 5.796 30.779 ( -0.000 -10.927 -7.849) 13.453 32.234 ( -0.000 7.617 -29.634) 30.597 33.456 ( 0.000 6.288 29.562) 30.223 ======================= Grid point 386 (116/125) ======================= q-point: ( 0.43 -0.32 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 328 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.713 ( 13.787 -13.785 10.068) 21.942 3.720 ( 14.335 -14.337 9.504) 22.391 5.218 ( -2.145 2.145 -6.735) 7.387 6.283 ( -1.941 1.940 -14.968) 15.217 6.380 ( -3.023 3.023 -18.997) 19.472 6.488 ( 7.372 -7.372 -27.797) 29.687 6.659 ( 0.548 -0.548 37.649) 37.657 6.886 ( -5.088 5.088 -7.067) 10.085 6.984 ( -3.239 3.239 -17.104) 17.707 7.381 ( 4.305 -4.305 6.375) 8.815 7.844 ( -1.557 1.557 29.994) 30.075 7.993 ( 5.966 -5.966 29.248) 30.440 9.457 ( -7.717 7.718 -0.051) 10.915 9.462 ( -7.537 7.536 0.585) 10.674 9.581 ( -7.559 7.559 4.391) 11.557 9.642 ( -4.102 4.102 5.924) 8.292 9.949 ( 3.901 -3.901 -1.529) 5.725 10.047 ( 5.549 -5.549 4.360) 8.977 10.269 ( 6.580 -6.580 -9.626) 13.388 10.676 ( 3.856 -3.856 11.607) 12.824 14.382 ( 0.655 -0.655 5.687) 5.762 14.417 ( 2.661 -2.661 6.419) 7.441 14.967 ( 2.963 -2.963 -15.028) 15.602 15.303 ( 2.003 -2.003 1.438) 3.177 16.947 ( -5.496 5.496 -7.523) 10.817 16.992 ( -3.251 3.251 -5.382) 7.078 18.942 ( -0.318 0.318 0.010) 0.449 19.163 ( -1.204 1.204 10.428) 10.566 28.690 ( 0.850 -0.850 -0.492) 1.299 28.749 ( 3.492 -3.492 1.820) 5.263 29.123 ( 0.153 -0.153 3.222) 3.230 29.149 ( 2.778 -2.778 3.471) 5.242 30.551 ( 1.123 -1.123 -6.758) 6.942 30.618 ( 4.617 -4.617 -3.653) 7.482 32.308 ( -3.849 3.849 -30.585) 31.066 33.515 ( -4.425 4.425 29.499) 30.156 ======================= Grid point 394 (117/125) ======================= q-point: (-0.45 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.687 ( 0.000 7.259 21.510) 22.702 4.048 ( 0.000 -28.046 16.946) 32.768 5.336 ( 0.000 3.320 14.458) 14.834 5.613 ( -0.000 -0.920 -36.435) 36.447 5.806 ( -0.000 -19.480 -29.628) 35.458 5.932 ( -0.000 0.650 -24.697) 24.706 6.593 ( -0.000 9.874 -21.460) 23.622 6.724 ( -0.000 -2.488 -21.752) 21.894 7.519 ( 0.000 0.966 9.464) 9.513 7.879 ( 0.000 6.309 67.583) 67.877 8.442 ( 0.000 -0.588 24.475) 24.482 8.444 ( 0.000 -0.794 25.168) 25.181 9.503 ( -0.000 11.631 0.735) 11.654 9.571 ( -0.000 4.338 -0.715) 4.396 9.740 ( 0.000 4.874 3.419) 5.954 9.817 ( -0.000 -0.825 -3.673) 3.764 9.864 ( 0.000 1.631 7.383) 7.561 10.012 ( -0.000 -7.759 -8.710) 11.665 10.053 ( 0.000 -7.734 2.835) 8.238 10.896 ( 0.000 -3.540 13.591) 14.045 14.485 ( -0.000 1.317 -6.004) 6.147 14.560 ( 0.000 -0.273 11.967) 11.970 14.686 ( 0.000 -6.004 0.727) 6.048 15.283 ( -0.000 -2.420 -1.694) 2.954 16.802 ( -0.000 6.193 -11.842) 13.363 16.852 ( -0.000 1.128 -12.626) 12.676 18.987 ( 0.000 0.170 4.172) 4.175 19.389 ( 0.000 0.758 10.924) 10.950 28.737 ( 0.000 1.528 2.140) 2.629 28.768 ( 0.000 -0.877 5.706) 5.773 29.138 ( 0.000 -1.085 1.810) 2.110 29.227 ( 0.000 -6.973 5.522) 8.895 30.391 ( -0.000 2.107 -7.762) 8.043 30.458 ( -0.000 -4.644 -9.364) 10.452 31.795 ( -0.000 2.468 -25.526) 25.645 34.079 ( 0.000 4.419 24.249) 24.648 ======================= Grid point 402 (118/125) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.210 ( 0.000 0.000 24.395) 24.395 4.210 ( 0.000 0.000 24.395) 24.395 4.921 ( -0.000 -0.000 -33.680) 33.680 4.921 ( -0.000 -0.000 -33.680) 33.680 5.409 ( -0.000 -0.000 -27.077) 27.077 5.921 ( 0.000 0.000 36.811) 36.811 6.201 ( -0.000 -0.000 -27.807) 27.807 6.201 ( -0.000 -0.000 -27.807) 27.807 7.672 ( 0.000 0.000 4.939) 4.939 8.836 ( 0.000 0.000 15.323) 15.323 8.836 ( 0.000 0.000 15.323) 15.323 9.214 ( 0.000 0.000 20.126) 20.126 9.455 ( 0.000 0.000 20.972) 20.972 9.623 ( -0.000 -0.000 -0.366) 0.366 9.623 ( -0.000 -0.000 -0.366) 0.366 9.732 ( -0.000 -0.000 -9.076) 9.076 9.955 ( -0.000 -0.000 -4.417) 4.417 10.053 ( 0.000 0.000 10.239) 10.239 10.053 ( 0.000 0.000 10.239) 10.239 11.161 ( 0.000 0.000 15.641) 15.641 14.287 ( -0.000 -0.000 -10.077) 10.077 14.812 ( 0.000 0.000 13.906) 13.906 14.812 ( 0.000 0.000 13.906) 13.906 15.256 ( 0.000 0.000 0.517) 0.517 16.584 ( -0.000 -0.000 -15.651) 15.651 16.584 ( -0.000 -0.000 -15.651) 15.651 19.088 ( 0.000 0.000 5.843) 5.843 19.584 ( 0.000 0.000 7.911) 7.911 28.887 ( 0.000 0.000 7.273) 7.273 28.887 ( 0.000 0.000 7.273) 7.273 29.113 ( 0.000 0.000 1.315) 1.315 29.261 ( 0.000 0.000 3.749) 3.749 30.240 ( -0.000 -0.000 -9.564) 9.564 30.240 ( -0.000 -0.000 -9.564) 9.564 31.386 ( -0.000 -0.000 -17.862) 17.862 34.534 ( 0.000 0.000 18.086) 18.086 ======================= Grid point 454 (119/125) ======================= q-point: ( 0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.000 ( -0.000 15.249 0.000) 15.249 4.572 ( 0.000 -49.620 -0.000) 49.620 5.202 ( -0.000 24.097 0.000) 24.097 5.918 ( 0.000 -9.583 -0.000) 9.583 6.236 ( -0.000 25.044 0.000) 25.044 6.811 ( -0.000 3.258 0.000) 3.258 6.879 ( -0.000 5.528 0.000) 5.528 6.982 ( 0.000 -4.350 -0.000) 4.350 7.098 ( -0.000 9.191 0.000) 9.191 7.375 ( -0.000 0.519 0.000) 0.519 7.521 ( 0.000 -6.165 -0.000) 6.165 7.861 ( 0.000 -35.305 -0.000) 35.305 9.210 ( -0.000 20.036 0.000) 20.036 9.297 ( -0.000 10.898 0.000) 10.898 9.517 ( -0.000 2.116 0.000) 2.116 9.666 ( -0.000 3.903 0.000) 3.903 9.951 ( 0.000 -4.185 -0.000) 4.185 10.035 ( 0.000 -3.257 -0.000) 3.257 10.323 ( -0.000 0.313 0.000) 0.313 10.803 ( 0.000 -18.740 -0.000) 18.740 14.315 ( 0.000 -0.435 -0.000) 0.435 14.479 ( 0.000 -11.387 -0.000) 11.387 14.970 ( -0.000 9.384 0.000) 9.384 15.486 ( 0.000 -13.962 -0.000) 13.962 16.826 ( -0.000 14.740 0.000) 14.740 17.075 ( -0.000 2.240 0.000) 2.240 18.932 ( -0.000 3.509 0.000) 3.509 19.055 ( 0.000 -1.797 -0.000) 1.797 28.675 ( 0.000 -1.494 -0.000) 1.494 28.841 ( 0.000 -6.379 -0.000) 6.379 29.140 ( 0.000 -2.955 -0.000) 2.955 29.141 ( 0.000 -5.150 -0.000) 5.150 30.488 ( -0.000 4.204 0.000) 4.204 30.856 ( 0.000 -12.659 -0.000) 12.659 32.772 ( -0.000 11.394 0.000) 11.394 32.920 ( -0.000 3.515 0.000) 3.515 ======================= Grid point 455 (120/125) ======================= q-point: ( 0.37 -0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.619 ( -7.581 -38.297 -0.000) 39.040 3.619 ( 38.297 7.581 -0.000) 39.040 5.633 ( -6.231 1.021 0.000) 6.314 5.633 ( -1.021 6.231 0.000) 6.314 6.665 ( -13.272 0.201 0.000) 13.273 6.665 ( -0.201 13.272 0.000) 13.273 6.947 ( 2.146 -4.609 0.000) 5.084 6.947 ( 4.609 -2.146 0.000) 5.084 7.285 ( -1.434 -2.969 0.000) 3.298 7.285 ( 2.969 1.434 0.000) 3.298 7.475 ( 5.313 -7.446 0.000) 9.147 7.475 ( 7.446 -5.313 0.000) 9.147 9.459 ( -11.775 4.954 0.000) 12.774 9.459 ( -4.954 11.775 0.000) 12.774 9.557 ( -12.938 -1.310 0.000) 13.005 9.557 ( 1.310 12.938 0.000) 13.005 9.980 ( 3.322 -5.268 -0.000) 6.228 9.980 ( 5.268 -3.322 -0.000) 6.228 10.463 ( 1.167 -9.735 0.000) 9.805 10.463 ( 9.735 -1.167 0.000) 9.805 14.338 ( 0.335 -3.524 -0.000) 3.540 14.338 ( 3.524 -0.335 -0.000) 3.540 15.207 ( -2.170 -7.068 0.000) 7.394 15.207 ( 7.068 2.170 0.000) 7.394 17.032 ( -7.796 1.474 0.000) 7.934 17.032 ( -1.474 7.796 0.000) 7.935 19.000 ( -1.303 0.309 0.000) 1.339 19.000 ( -0.309 1.303 0.000) 1.339 28.714 ( 1.133 -5.629 -0.000) 5.742 28.714 ( 5.629 -1.133 -0.000) 5.742 29.102 ( 0.303 -0.476 0.000) 0.564 29.102 ( 0.476 -0.303 0.000) 0.564 30.636 ( -1.633 -8.063 -0.000) 8.227 30.636 ( 8.063 1.633 -0.000) 8.227 32.918 ( -4.409 4.175 0.000) 6.072 32.918 ( -4.175 4.409 0.000) 6.072 ======================= Grid point 463 (121/125) ======================= q-point: ( 0.49 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.350 ( 0.000 7.817 12.719) 14.929 3.788 ( 0.000 -35.308 9.667) 36.607 5.231 ( -0.000 4.070 -7.168) 8.243 6.295 ( -0.000 1.583 -31.688) 31.727 6.396 ( -0.000 -7.568 -19.133) 20.576 6.403 ( -0.000 4.236 -25.510) 25.859 6.666 ( 0.000 -1.618 46.043) 46.072 6.910 ( -0.000 10.565 -10.173) 14.667 7.088 ( -0.000 -3.198 -15.041) 15.377 7.306 ( 0.000 -1.301 11.346) 11.420 7.891 ( 0.000 -1.855 31.095) 31.150 7.911 ( 0.000 -4.606 29.916) 30.269 9.499 ( -0.000 12.637 -0.432) 12.644 9.581 ( -0.000 4.431 -0.370) 4.447 9.618 ( 0.000 11.589 5.833) 12.975 9.756 ( 0.000 1.877 3.771) 4.212 9.880 ( 0.000 -3.710 -0.793) 3.793 9.982 ( 0.000 -7.033 3.487) 7.850 10.189 ( -0.000 -5.684 -9.491) 11.063 10.649 ( 0.000 -7.213 11.919) 13.931 14.375 ( 0.000 -0.233 6.844) 6.848 14.400 ( 0.000 -3.479 6.115) 7.035 14.919 ( -0.000 0.001 -15.100) 15.100 15.296 ( 0.000 -4.649 1.072) 4.771 16.981 ( -0.000 7.526 -6.504) 9.947 17.042 ( -0.000 1.238 -6.904) 7.014 18.944 ( -0.000 0.464 -0.167) 0.493 19.177 ( 0.000 0.569 10.528) 10.543 28.683 ( 0.000 -0.831 3.082) 3.192 28.712 ( 0.000 -3.607 0.614) 3.659 29.108 ( 0.000 -0.230 1.169) 1.191 29.138 ( 0.000 -3.640 3.417) 4.992 30.510 ( -0.000 2.375 -4.395) 4.995 30.602 ( -0.000 -7.014 -5.324) 8.805 32.344 ( -0.000 3.978 -31.015) 31.269 33.559 ( 0.000 4.115 29.617) 29.902 ======================= Grid point 471 (122/125) ======================= q-point: (-0.39 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.757 ( 0.000 0.000 21.346) 21.346 3.757 ( 0.000 0.000 21.346) 21.346 5.376 ( 0.000 0.000 18.531) 18.531 5.604 ( -0.000 -0.000 -36.575) 36.575 5.604 ( -0.000 -0.000 -36.575) 36.575 5.932 ( -0.000 -0.000 -27.126) 27.126 6.697 ( -0.000 -0.000 -22.961) 22.961 6.697 ( -0.000 -0.000 -22.961) 22.961 7.524 ( 0.000 0.000 10.634) 10.634 7.945 ( 0.000 0.000 70.881) 70.881 8.437 ( 0.000 0.000 25.851) 25.851 8.437 ( 0.000 0.000 25.851) 25.851 9.630 ( -0.000 -0.000 -0.363) 0.363 9.630 ( -0.000 -0.000 -0.363) 0.363 9.721 ( -0.000 -0.000 -10.434) 10.434 9.882 ( 0.000 0.000 7.304) 7.304 9.882 ( 0.000 0.000 7.304) 7.304 9.914 ( -0.000 -0.000 -9.880) 9.880 9.957 ( 0.000 0.000 3.099) 3.099 10.864 ( 0.000 0.000 15.132) 15.132 14.557 ( 0.000 0.000 11.936) 11.936 14.557 ( 0.000 0.000 11.936) 11.936 14.563 ( -0.000 -0.000 -17.455) 17.455 15.265 ( -0.000 -0.000 -0.894) 0.894 16.862 ( -0.000 -0.000 -12.706) 12.706 16.862 ( -0.000 -0.000 -12.706) 12.706 18.987 ( 0.000 0.000 4.148) 4.148 19.398 ( 0.000 0.000 10.970) 10.970 28.760 ( 0.000 0.000 5.691) 5.691 28.760 ( 0.000 0.000 5.691) 5.691 29.096 ( 0.000 0.000 0.543) 0.543 29.183 ( 0.000 0.000 3.899) 3.899 30.411 ( -0.000 -0.000 -7.936) 7.936 30.411 ( -0.000 -0.000 -7.936) 7.936 31.819 ( -0.000 -0.000 -26.612) 26.612 34.123 ( 0.000 0.000 24.542) 24.542 ======================= Grid point 533 (123/125) ======================= q-point: ( 0.44 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.224 ( -0.000 8.122 0.000) 8.122 3.692 ( 0.000 -37.932 -0.000) 37.932 5.572 ( -0.000 13.732 0.000) 13.732 5.763 ( 0.000 -5.987 -0.000) 5.987 6.632 ( -0.000 15.504 0.000) 15.504 6.855 ( -0.000 2.058 0.000) 2.058 6.861 ( 0.000 -5.953 -0.000) 5.953 6.916 ( 0.000 -2.414 -0.000) 2.414 7.215 ( -0.000 2.832 0.000) 2.832 7.362 ( 0.000 -15.736 -0.000) 15.736 7.390 ( -0.000 0.571 0.000) 0.571 7.428 ( 0.000 -3.468 -0.000) 3.468 9.520 ( -0.000 10.786 0.000) 10.786 9.542 ( -0.000 14.700 0.000) 14.700 9.585 ( -0.000 4.535 0.000) 4.535 9.720 ( -0.000 1.793 0.000) 1.793 9.881 ( 0.000 -3.484 -0.000) 3.484 9.946 ( 0.000 -6.065 -0.000) 6.065 10.331 ( -0.000 0.392 0.000) 0.392 10.483 ( 0.000 -13.903 -0.000) 13.903 14.308 ( 0.000 -0.226 -0.000) 0.226 14.338 ( 0.000 -3.912 -0.000) 3.912 15.107 ( -0.000 4.982 0.000) 4.982 15.254 ( 0.000 -9.664 -0.000) 9.664 17.045 ( -0.000 7.980 0.000) 7.980 17.109 ( -0.000 1.272 0.000) 1.272 18.990 ( -0.000 2.349 0.000) 2.349 19.026 ( 0.000 -1.199 -0.000) 1.199 28.653 ( 0.000 -0.804 -0.000) 0.804 28.707 ( 0.000 -6.119 -0.000) 6.119 29.098 ( 0.000 -0.580 -0.000) 0.580 29.103 ( 0.000 -1.065 -0.000) 1.065 30.553 ( -0.000 2.472 0.000) 2.472 30.655 ( 0.000 -7.860 -0.000) 7.860 32.941 ( -0.000 6.164 0.000) 6.164 32.978 ( -0.000 2.258 0.000) 2.258 ======================= Grid point 541 (124/125) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.425 ( 0.000 0.000 12.465) 12.465 3.425 ( 0.000 0.000 12.465) 12.465 5.263 ( -0.000 -0.000 -8.028) 8.028 6.303 ( -0.000 -0.000 -35.187) 35.187 6.303 ( -0.000 -0.000 -35.187) 35.187 6.439 ( -0.000 -0.000 -25.340) 25.340 6.664 ( 0.000 0.000 60.408) 60.408 7.054 ( -0.000 -0.000 -13.706) 13.706 7.054 ( -0.000 -0.000 -13.706) 13.706 7.262 ( 0.000 0.000 16.554) 16.554 7.874 ( 0.000 0.000 31.493) 31.493 7.874 ( 0.000 0.000 31.493) 31.493 9.637 ( -0.000 -0.000 -0.387) 0.387 9.637 ( -0.000 -0.000 -0.387) 0.387 9.775 ( 0.000 0.000 3.853) 3.853 9.775 ( 0.000 0.000 3.853) 3.853 9.819 ( -0.000 -0.000 -1.464) 1.464 9.881 ( 0.000 0.000 3.811) 3.811 10.113 ( -0.000 -0.000 -10.905) 10.905 10.585 ( 0.000 0.000 13.819) 13.819 14.373 ( 0.000 0.000 6.835) 6.835 14.373 ( 0.000 0.000 6.835) 6.835 14.902 ( -0.000 -0.000 -16.485) 16.485 15.261 ( 0.000 0.000 2.146) 2.146 17.054 ( -0.000 -0.000 -6.939) 6.939 17.054 ( -0.000 -0.000 -6.939) 6.939 18.947 ( -0.000 -0.000 -0.423) 0.423 19.184 ( 0.000 0.000 10.686) 10.686 28.675 ( 0.000 0.000 3.058) 3.058 28.675 ( 0.000 0.000 3.058) 3.058 29.089 ( 0.000 0.000 0.111) 0.111 29.123 ( 0.000 0.000 2.311) 2.311 30.533 ( -0.000 -0.000 -4.492) 4.492 30.533 ( -0.000 -0.000 -4.492) 4.492 32.382 ( -0.000 -0.000 -31.402) 31.402 33.600 ( 0.000 0.000 29.683) 29.683 ======================= Grid point 616 (125/125) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.302 ( -0.000 0.000 0.000) 0.000 3.302 ( -0.000 0.000 0.000) 0.000 5.705 ( -0.000 0.000 0.000) 0.000 5.705 ( -0.000 0.000 0.000) 0.000 6.775 ( -0.000 0.000 0.000) 0.000 6.775 ( -0.000 0.000 0.000) 0.000 6.893 ( 0.000 -0.000 0.000) 0.000 6.893 ( 0.000 -0.000 0.000) 0.000 7.230 ( -0.000 0.000 0.000) 0.000 7.230 ( -0.000 0.000 0.000) 0.000 7.394 ( -0.000 0.000 0.000) 0.000 7.394 ( -0.000 0.000 0.000) 0.000 9.642 ( -0.000 0.000 0.000) 0.000 9.642 ( -0.000 0.000 0.000) 0.000 9.736 ( -0.000 0.000 0.000) 0.000 9.736 ( -0.000 0.000 0.000) 0.000 9.833 ( 0.000 -0.000 0.000) 0.000 9.833 ( 0.000 -0.000 0.000) 0.000 10.335 ( -0.000 0.000 0.000) 0.000 10.335 ( -0.000 0.000 0.000) 0.000 14.306 ( -0.000 0.000 0.000) 0.000 14.306 ( -0.000 0.000 0.000) 0.000 15.155 ( -0.000 0.000 0.000) 0.000 15.155 ( -0.000 0.000 0.000) 0.000 17.122 ( -0.000 0.000 0.000) 0.000 17.122 ( -0.000 0.000 0.000) 0.000 19.014 ( -0.000 0.000 0.000) 0.000 19.014 ( -0.000 0.000 0.000) 0.000 28.645 ( -0.000 0.000 0.000) 0.000 28.645 ( -0.000 0.000 0.000) 0.000 29.094 ( -0.000 0.000 0.000) 0.000 29.094 ( -0.000 0.000 0.000) 0.000 30.577 ( -0.000 0.000 0.000) 0.000 30.577 ( -0.000 0.000 0.000) 0.000 33.000 ( -0.000 0.000 0.000) 0.000 33.000 ( -0.000 0.000 0.000) 0.000 =================== 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 3/41472 10.0 46248.100 46248.100 25466.424 0.000 -0.000 -0.000 3/41472 20.0 9121.615 9121.615 10566.691 0.000 -0.000 -0.000 3/41472 30.0 2357.062 2357.062 2638.998 0.000 -0.000 -0.000 3/41472 40.0 878.701 878.701 988.459 0.000 -0.000 -0.000 3/41472 50.0 427.629 427.629 491.157 0.000 -0.000 -0.000 3/41472 60.0 251.597 251.597 297.722 0.000 -0.000 -0.000 3/41472 70.0 168.844 168.844 206.874 0.000 -0.000 -0.000 3/41472 80.0 123.892 123.892 157.110 0.000 -0.000 -0.000 3/41472 90.0 96.638 96.638 126.334 0.000 0.000 -0.000 3/41472 100.0 78.699 78.699 105.513 0.000 0.000 -0.000 3/41472 110.0 66.143 66.143 90.497 0.000 0.000 -0.000 3/41472 120.0 56.934 56.934 79.161 0.000 0.000 -0.000 3/41472 130.0 49.928 49.928 70.312 0.000 0.000 -0.000 3/41472 140.0 44.440 44.440 63.227 0.000 0.000 -0.000 3/41472 150.0 40.038 40.038 57.436 0.000 0.000 -0.000 3/41472 160.0 36.436 36.436 52.626 0.000 0.000 -0.000 3/41472 170.0 33.439 33.439 48.574 0.000 0.000 -0.000 3/41472 180.0 30.910 30.910 45.121 0.000 0.000 -0.000 3/41472 190.0 28.750 28.750 42.148 0.000 0.000 -0.000 3/41472 200.0 26.884 26.884 39.565 0.000 0.000 -0.000 3/41472 210.0 25.258 25.258 37.305 0.000 0.000 -0.000 3/41472 220.0 23.829 23.829 35.311 0.000 0.000 -0.000 3/41472 230.0 22.564 22.564 33.543 0.000 0.000 -0.000 3/41472 240.0 21.436 21.436 31.965 0.000 0.000 -0.000 3/41472 250.0 20.425 20.425 30.549 0.000 0.000 -0.000 3/41472 260.0 19.513 19.513 29.272 0.000 0.000 -0.000 3/41472 270.0 18.686 18.686 28.115 0.000 0.000 -0.000 3/41472 280.0 17.934 17.934 27.062 0.000 0.000 -0.000 3/41472 290.0 17.246 17.246 26.100 0.000 0.000 -0.000 3/41472 300.0 16.615 16.615 25.217 0.000 0.000 -0.000 3/41472 310.0 16.033 16.033 24.404 0.000 0.000 -0.000 3/41472 320.0 15.495 15.495 23.652 0.000 0.000 -0.000 3/41472 330.0 14.996 14.996 22.955 0.000 0.000 -0.000 3/41472 340.0 14.532 14.532 22.306 0.000 0.000 -0.000 3/41472 350.0 14.099 14.099 21.701 0.000 0.000 -0.000 3/41472 360.0 13.693 13.693 21.134 0.000 0.000 -0.000 3/41472 370.0 13.313 13.313 20.602 0.000 0.000 -0.000 3/41472 380.0 12.956 12.956 20.101 0.000 0.000 -0.000 3/41472 390.0 12.620 12.620 19.629 0.000 0.000 -0.000 3/41472 400.0 12.302 12.302 19.183 0.000 0.000 -0.000 3/41472 410.0 12.001 12.001 18.760 0.000 0.000 -0.000 3/41472 420.0 11.716 11.716 18.358 0.000 0.000 -0.000 3/41472 430.0 11.446 11.446 17.976 0.000 0.000 -0.000 3/41472 440.0 11.189 11.189 17.612 0.000 0.000 -0.000 3/41472 450.0 10.944 10.944 17.264 0.000 0.000 -0.000 3/41472 460.0 10.711 10.711 16.932 0.000 0.000 -0.000 3/41472 470.0 10.488 10.488 16.614 0.000 0.000 -0.000 3/41472 480.0 10.274 10.274 16.309 0.000 0.000 -0.000 3/41472 490.0 10.070 10.070 16.016 0.000 0.000 -0.000 3/41472 500.0 9.875 9.875 15.735 0.000 0.000 -0.000 3/41472 510.0 9.687 9.687 15.464 0.000 0.000 -0.000 3/41472 520.0 9.507 9.507 15.203 0.000 0.000 -0.000 3/41472 530.0 9.334 9.334 14.952 0.000 0.000 -0.000 3/41472 540.0 9.167 9.167 14.709 0.000 0.000 -0.000 3/41472 550.0 9.006 9.006 14.475 0.000 0.000 -0.000 3/41472 560.0 8.851 8.851 14.248 0.000 0.000 -0.000 3/41472 570.0 8.702 8.702 14.029 0.000 0.000 -0.000 3/41472 580.0 8.558 8.558 13.817 0.000 0.000 -0.000 3/41472 590.0 8.419 8.419 13.611 0.000 0.000 -0.000 3/41472 600.0 8.284 8.284 13.411 0.000 0.000 -0.000 3/41472 610.0 8.154 8.154 13.218 0.000 0.000 -0.000 3/41472 620.0 8.028 8.028 13.030 0.000 0.000 -0.000 3/41472 630.0 7.905 7.905 12.848 0.000 0.000 -0.000 3/41472 640.0 7.787 7.787 12.671 0.000 0.000 -0.000 3/41472 650.0 7.672 7.672 12.498 0.000 0.000 -0.000 3/41472 660.0 7.561 7.561 12.331 0.000 0.000 -0.000 3/41472 670.0 7.453 7.453 12.167 0.000 0.000 -0.000 3/41472 680.0 7.347 7.347 12.009 0.000 0.000 -0.000 3/41472 690.0 7.245 7.245 11.854 0.000 0.000 -0.000 3/41472 700.0 7.146 7.146 11.703 0.000 0.000 -0.000 3/41472 710.0 7.050 7.050 11.556 0.000 0.000 -0.000 3/41472 720.0 6.956 6.956 11.413 0.000 0.000 -0.000 3/41472 730.0 6.864 6.864 11.273 0.000 0.000 -0.000 3/41472 740.0 6.775 6.775 11.137 0.000 0.000 -0.000 3/41472 750.0 6.689 6.689 11.003 0.000 0.000 -0.000 3/41472 760.0 6.604 6.604 10.873 0.000 0.000 -0.000 3/41472 770.0 6.522 6.522 10.746 0.000 0.000 -0.000 3/41472 780.0 6.442 6.442 10.622 0.000 0.000 -0.000 3/41472 790.0 6.363 6.363 10.501 0.000 0.000 -0.000 3/41472 800.0 6.287 6.287 10.382 0.000 0.000 -0.000 3/41472 810.0 6.212 6.212 10.266 0.000 0.000 -0.000 3/41472 820.0 6.139 6.139 10.153 0.000 0.000 -0.000 3/41472 830.0 6.068 6.068 10.042 0.000 0.000 -0.000 3/41472 840.0 5.999 5.999 9.933 0.000 0.000 -0.000 3/41472 850.0 5.931 5.931 9.827 0.000 0.000 -0.000 3/41472 860.0 5.864 5.864 9.723 0.000 0.000 -0.000 3/41472 870.0 5.799 5.799 9.621 0.000 0.000 -0.000 3/41472 880.0 5.736 5.736 9.521 0.000 0.000 -0.000 3/41472 890.0 5.674 5.674 9.423 0.000 0.000 -0.000 3/41472 900.0 5.613 5.613 9.327 0.000 0.000 -0.000 3/41472 910.0 5.553 5.553 9.233 0.000 0.000 -0.000 3/41472 920.0 5.495 5.495 9.141 0.000 0.000 -0.000 3/41472 930.0 5.438 5.438 9.051 0.000 0.000 -0.000 3/41472 940.0 5.382 5.382 8.962 0.000 0.000 -0.000 3/41472 950.0 5.327 5.327 8.875 0.000 0.000 -0.000 3/41472 960.0 5.273 5.273 8.790 0.000 0.000 -0.000 3/41472 970.0 5.221 5.221 8.706 0.000 0.000 -0.000 3/41472 980.0 5.169 5.169 8.624 0.000 0.000 -0.000 3/41472 990.0 5.119 5.119 8.543 0.000 0.000 -0.000 3/41472 1000.0 5.069 5.069 8.464 0.000 0.000 -0.000 3/41472 Thermal conductivity related properties were written into "kappa-m18144.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:05:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|