----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:04:04]------------------------- 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 -3.397318845000000 3.397318845000000 2.969568360000000 b 3.397318845000000 -3.397318845000000 2.969568360000000 c 3.397318845000000 3.397318845000000 -2.969568360000000 Atomic positions (fractional): *1 O 0.16351686273897 0.34079715245961 0.17728028972064 15.999 2 O 0.73623657301833 0.41351686273897 0.32271971027936 15.999 3 O 0.09079715245960 0.41351686273897 0.67728028972064 15.999 4 O 0.16351686273897 0.98623657301833 0.82271971027936 15.999 5 O 0.01376342698167 0.83648313726103 0.17728028972064 15.999 6 O 0.58648313726103 0.90920284754040 0.32271971027936 15.999 7 O 0.58648313726103 0.26376342698167 0.67728028972064 15.999 8 O 0.65920284754039 0.83648313726103 0.82271971027936 15.999 *9 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 *11 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 12 Tm 0.25000000000000 0.75000000000000 0.50000000000000 168.934 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.794637690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.794637690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.939136720000000 Atomic positions (fractional): *1 O 0.67728028972064 0.50000000000000 0.66351686273897 15.999 > 1 2 O 0.00000000000000 0.32271971027936 0.41351686273897 15.999 > 2 3 O 0.50000000000000 0.17728028972064 0.91351686273897 15.999 > 3 4 O 0.32271971027936 0.50000000000000 0.66351686273897 15.999 > 4 5 O 0.00000000000000 0.17728028972064 0.83648313726103 15.999 > 5 6 O 0.32271971027936 0.00000000000000 0.58648313726103 15.999 > 6 7 O 0.17728028972064 0.50000000000000 0.08648313726103 15.999 > 7 8 O 0.00000000000000 0.82271971027936 0.83648313726103 15.999 > 8 9 O 0.17728028972064 0.00000000000000 0.16351686273897 15.999 > 1 10 O 0.50000000000000 0.82271971027936 0.91351686273897 15.999 > 2 11 O 0.00000000000000 0.67728028972064 0.41351686273897 15.999 > 3 12 O 0.82271971027936 0.00000000000000 0.16351686273897 15.999 > 4 13 O 0.50000000000000 0.67728028972064 0.33648313726103 15.999 > 5 14 O 0.82271971027936 0.50000000000000 0.08648313726103 15.999 > 6 15 O 0.67728028972064 0.00000000000000 0.58648313726103 15.999 > 7 16 O 0.50000000000000 0.32271971027936 0.33648313726103 15.999 > 8 *17 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 9 18 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 10 19 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 9 20 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 10 *21 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 11 22 Tm 0.00000000000000 0.50000000000000 0.75000000000000 168.934 > 12 23 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 11 24 Tm 0.50000000000000 0.00000000000000 0.25000000000000 168.934 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 6.794637690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.794637690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.878273439999999 Atomic positions (fractional): *1 O 0.67728028972064 0.50000000000000 0.33175843136948 15.999 > 1 2 O 0.67728028972064 0.50000000000000 0.83175843136948 15.999 > 1 3 O 0.00000000000000 0.32271971027936 0.20675843136948 15.999 > 2 4 O 0.00000000000000 0.32271971027936 0.70675843136948 15.999 > 2 5 O 0.50000000000000 0.17728028972064 0.45675843136948 15.999 > 3 6 O 0.50000000000000 0.17728028972064 0.95675843136948 15.999 > 3 7 O 0.32271971027936 0.50000000000000 0.33175843136948 15.999 > 4 8 O 0.32271971027936 0.50000000000000 0.83175843136948 15.999 > 4 9 O 0.00000000000000 0.17728028972064 0.41824156863052 15.999 > 5 10 O 0.00000000000000 0.17728028972064 0.91824156863052 15.999 > 5 11 O 0.32271971027936 0.00000000000000 0.29324156863052 15.999 > 6 12 O 0.32271971027936 0.00000000000000 0.79324156863052 15.999 > 6 13 O 0.17728028972064 0.50000000000000 0.04324156863052 15.999 > 7 14 O 0.17728028972064 0.50000000000000 0.54324156863052 15.999 > 7 15 O 0.00000000000000 0.82271971027936 0.41824156863052 15.999 > 8 16 O 0.00000000000000 0.82271971027936 0.91824156863052 15.999 > 8 17 O 0.17728028972064 0.00000000000000 0.08175843136948 15.999 > 1 18 O 0.17728028972064 0.00000000000000 0.58175843136948 15.999 > 1 19 O 0.50000000000000 0.82271971027936 0.45675843136948 15.999 > 2 20 O 0.50000000000000 0.82271971027936 0.95675843136948 15.999 > 2 21 O 0.00000000000000 0.67728028972064 0.20675843136948 15.999 > 3 22 O 0.00000000000000 0.67728028972064 0.70675843136948 15.999 > 3 23 O 0.82271971027936 0.00000000000000 0.08175843136948 15.999 > 4 24 O 0.82271971027936 0.00000000000000 0.58175843136948 15.999 > 4 25 O 0.50000000000000 0.67728028972064 0.16824156863052 15.999 > 5 26 O 0.50000000000000 0.67728028972064 0.66824156863052 15.999 > 5 27 O 0.82271971027936 0.50000000000000 0.04324156863052 15.999 > 6 28 O 0.82271971027936 0.50000000000000 0.54324156863052 15.999 > 6 29 O 0.67728028972064 0.00000000000000 0.29324156863052 15.999 > 7 30 O 0.67728028972064 0.00000000000000 0.79324156863052 15.999 > 7 31 O 0.50000000000000 0.32271971027936 0.16824156863052 15.999 > 8 32 O 0.50000000000000 0.32271971027936 0.66824156863052 15.999 > 8 *33 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 9 34 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 9 35 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 10 36 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 10 37 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 9 38 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 9 39 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 10 40 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 10 *41 Tm 0.00000000000000 0.00000000000000 0.25000000000000 168.934 > 11 42 Tm 0.00000000000000 0.00000000000000 0.75000000000000 168.934 > 11 43 Tm 0.00000000000000 0.50000000000000 0.37500000000000 168.934 > 12 44 Tm 0.00000000000000 0.50000000000000 0.87500000000000 168.934 > 12 45 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 11 46 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 11 47 Tm 0.50000000000000 0.00000000000000 0.12500000000000 168.934 > 12 48 Tm 0.50000000000000 0.00000000000000 0.62500000000000 168.934 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2088885 0.0000000 0.0000000 0.0000000 3.2088885 0.0000000 0.0000000 0.0000000 3.5882165 -------------------------- Born effective charges -------------------------- 1 O -2.5519766 0.0000000 -0.5280185 0.0000000 -1.0282195 0.0000000 -0.4624669 0.0000000 -2.1182322 2 O -1.0282195 0.0000000 0.0000000 0.0000000 -2.5519766 0.5280185 0.0000000 0.4624669 -2.1182322 3 O -1.0282195 0.0000000 0.0000000 0.0000000 -2.5519766 -0.5280185 0.0000000 -0.4624669 -2.1182322 4 O -2.5519766 0.0000000 0.5280185 0.0000000 -1.0282195 0.0000000 0.4624669 0.0000000 -2.1182322 5 O -1.0282195 0.0000000 0.0000000 0.0000000 -2.5519766 0.5280185 0.0000000 0.4624669 -2.1182322 6 O -2.5519766 0.0000000 -0.5280185 0.0000000 -1.0282195 0.0000000 -0.4624669 0.0000000 -2.1182322 7 O -2.5519766 0.0000000 0.5280185 0.0000000 -1.0282195 0.0000000 0.4624669 0.0000000 -2.1182322 8 O -1.0282195 0.0000000 0.0000000 0.0000000 -2.5519766 -0.5280185 0.0000000 -0.4624669 -2.1182322 9 P 3.3417665 0.0000000 0.0000000 0.0000000 3.3417665 0.0000000 0.0000000 0.0000000 4.3460266 10 P 3.3417665 0.0000000 0.0000000 0.0000000 3.3417665 0.0000000 0.0000000 0.0000000 4.3460266 11 Tm 3.8186256 0.0000000 0.0000000 0.0000000 3.8186256 0.0000000 0.0000000 0.0000000 4.1269024 12 Tm 3.8186256 0.0000000 0.0000000 0.0000000 3.8186256 0.0000000 0.0000000 0.0000000 4.1269024 ---------------------------------------------------------------------------- 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: 0.049 Solver_block: 160 / 160 - Time: 0.031 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.082 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 21:04:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:04:07]------------------------- 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 -3.397318845000000 3.397318845000000 2.969568360000000 b 3.397318845000000 -3.397318845000000 2.969568360000000 c 3.397318845000000 3.397318845000000 -2.969568360000000 Atomic positions (fractional): 1 O 0.16351686273897 0.34079715245961 0.17728028972064 15.999 2 O 0.73623657301833 0.41351686273897 0.32271971027936 15.999 3 O 0.09079715245960 0.41351686273897 0.67728028972064 15.999 4 O 0.16351686273897 0.98623657301833 0.82271971027936 15.999 5 O 0.01376342698167 0.83648313726103 0.17728028972064 15.999 6 O 0.58648313726103 0.90920284754040 0.32271971027936 15.999 7 O 0.58648313726103 0.26376342698167 0.67728028972064 15.999 8 O 0.65920284754039 0.83648313726103 0.82271971027936 15.999 9 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 11 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 12 Tm 0.25000000000000 0.75000000000000 0.50000000000000 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.794637690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.794637690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.878273439999999 Atomic positions (fractional): 1 O 0.67728028972064 0.50000000000000 0.33175843136948 15.999 > 1 2 O 0.67728028972064 0.50000000000000 0.83175843136948 15.999 > 1 3 O 0.00000000000000 0.32271971027936 0.20675843136948 15.999 > 3 4 O 0.00000000000000 0.32271971027936 0.70675843136948 15.999 > 3 5 O 0.50000000000000 0.17728028972064 0.45675843136948 15.999 > 5 6 O 0.50000000000000 0.17728028972064 0.95675843136948 15.999 > 5 7 O 0.32271971027936 0.50000000000000 0.33175843136948 15.999 > 7 8 O 0.32271971027936 0.50000000000000 0.83175843136948 15.999 > 7 9 O 0.00000000000000 0.17728028972064 0.41824156863052 15.999 > 9 10 O 0.00000000000000 0.17728028972064 0.91824156863052 15.999 > 9 11 O 0.32271971027936 0.00000000000000 0.29324156863052 15.999 > 11 12 O 0.32271971027936 0.00000000000000 0.79324156863052 15.999 > 11 13 O 0.17728028972064 0.50000000000000 0.04324156863052 15.999 > 13 14 O 0.17728028972064 0.50000000000000 0.54324156863052 15.999 > 13 15 O 0.00000000000000 0.82271971027936 0.41824156863052 15.999 > 15 16 O 0.00000000000000 0.82271971027936 0.91824156863052 15.999 > 15 17 O 0.17728028972064 0.00000000000000 0.08175843136948 15.999 > 1 18 O 0.17728028972064 0.00000000000000 0.58175843136948 15.999 > 1 19 O 0.50000000000000 0.82271971027936 0.45675843136948 15.999 > 3 20 O 0.50000000000000 0.82271971027936 0.95675843136948 15.999 > 3 21 O 0.00000000000000 0.67728028972064 0.20675843136948 15.999 > 5 22 O 0.00000000000000 0.67728028972064 0.70675843136948 15.999 > 5 23 O 0.82271971027936 0.00000000000000 0.08175843136948 15.999 > 7 24 O 0.82271971027936 0.00000000000000 0.58175843136948 15.999 > 7 25 O 0.50000000000000 0.67728028972064 0.16824156863052 15.999 > 9 26 O 0.50000000000000 0.67728028972064 0.66824156863052 15.999 > 9 27 O 0.82271971027936 0.50000000000000 0.04324156863052 15.999 > 11 28 O 0.82271971027936 0.50000000000000 0.54324156863052 15.999 > 11 29 O 0.67728028972064 0.00000000000000 0.29324156863052 15.999 > 13 30 O 0.67728028972064 0.00000000000000 0.79324156863052 15.999 > 13 31 O 0.50000000000000 0.32271971027936 0.16824156863052 15.999 > 15 32 O 0.50000000000000 0.32271971027936 0.66824156863052 15.999 > 15 33 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 33 34 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 33 35 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 35 36 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 35 37 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 33 38 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 33 39 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 35 40 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 35 41 Tm 0.00000000000000 0.00000000000000 0.25000000000000 168.934 > 41 42 Tm 0.00000000000000 0.00000000000000 0.75000000000000 168.934 > 41 43 Tm 0.00000000000000 0.50000000000000 0.37500000000000 168.934 > 43 44 Tm 0.00000000000000 0.50000000000000 0.87500000000000 168.934 > 43 45 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 41 46 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 41 47 Tm 0.50000000000000 0.00000000000000 0.12500000000000 168.934 > 43 48 Tm 0.50000000000000 0.00000000000000 0.62500000000000 168.934 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2088885 0.0000000 0.0000000 0.0000000 3.2088885 0.0000000 0.0000000 0.0000000 3.5882165 -------------------------- Born effective charges -------------------------- 1 O -2.5519766 0.0000000 -0.5280185 0.0000000 -1.0282195 0.0000000 -0.4624669 0.0000000 -2.1182322 2 O -1.0282195 0.0000000 0.0000000 0.0000000 -2.5519766 0.5280185 0.0000000 0.4624669 -2.1182322 3 O -1.0282195 0.0000000 0.0000000 0.0000000 -2.5519766 -0.5280185 0.0000000 -0.4624669 -2.1182322 4 O -2.5519766 0.0000000 0.5280185 0.0000000 -1.0282195 0.0000000 0.4624669 0.0000000 -2.1182322 5 O -1.0282195 0.0000000 0.0000000 0.0000000 -2.5519766 0.5280185 0.0000000 0.4624669 -2.1182322 6 O -2.5519766 0.0000000 -0.5280185 0.0000000 -1.0282195 0.0000000 -0.4624669 0.0000000 -2.1182322 7 O -2.5519766 0.0000000 0.5280185 0.0000000 -1.0282195 0.0000000 0.4624669 0.0000000 -2.1182322 8 O -1.0282195 0.0000000 0.0000000 0.0000000 -2.5519766 -0.5280185 0.0000000 -0.4624669 -2.1182322 9 P 3.3417665 0.0000000 0.0000000 0.0000000 3.3417665 0.0000000 0.0000000 0.0000000 4.3460266 10 P 3.3417665 0.0000000 0.0000000 0.0000000 3.3417665 0.0000000 0.0000000 0.0000000 4.3460266 11 Tm 3.8186256 0.0000000 0.0000000 0.0000000 3.8186256 0.0000000 0.0000000 0.0000000 4.1269024 12 Tm 3.8186256 0.0000000 0.0000000 0.0000000 3.8186256 0.0000000 0.0000000 0.0000000 4.1269024 ---------------------------------------------------------------------------- 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: -0.00000007 (xzx) -0.00000007 (xzx) -0.00000007 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 21:04:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:04:10]------------------------- 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 -3.397318845000000 3.397318845000000 2.969568360000000 b 3.397318845000000 -3.397318845000000 2.969568360000000 c 3.397318845000000 3.397318845000000 -2.969568360000000 Atomic positions (fractional): 1 O 0.16351686273897 0.34079715245961 0.17728028972064 15.999 2 O 0.73623657301833 0.41351686273897 0.32271971027936 15.999 3 O 0.09079715245960 0.41351686273897 0.67728028972064 15.999 4 O 0.16351686273897 0.98623657301833 0.82271971027936 15.999 5 O 0.01376342698167 0.83648313726103 0.17728028972064 15.999 6 O 0.58648313726103 0.90920284754040 0.32271971027936 15.999 7 O 0.58648313726103 0.26376342698167 0.67728028972064 15.999 8 O 0.65920284754039 0.83648313726103 0.82271971027936 15.999 9 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 11 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 12 Tm 0.25000000000000 0.75000000000000 0.50000000000000 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.794637690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.794637690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.878273439999999 Atomic positions (fractional): 1 O 0.67728028972064 0.50000000000000 0.33175843136948 15.999 > 1 2 O 0.67728028972064 0.50000000000000 0.83175843136948 15.999 > 1 3 O 0.00000000000000 0.32271971027936 0.20675843136948 15.999 > 3 4 O 0.00000000000000 0.32271971027936 0.70675843136948 15.999 > 3 5 O 0.50000000000000 0.17728028972064 0.45675843136948 15.999 > 5 6 O 0.50000000000000 0.17728028972064 0.95675843136948 15.999 > 5 7 O 0.32271971027936 0.50000000000000 0.33175843136948 15.999 > 7 8 O 0.32271971027936 0.50000000000000 0.83175843136948 15.999 > 7 9 O 0.00000000000000 0.17728028972064 0.41824156863052 15.999 > 9 10 O 0.00000000000000 0.17728028972064 0.91824156863052 15.999 > 9 11 O 0.32271971027936 0.00000000000000 0.29324156863052 15.999 > 11 12 O 0.32271971027936 0.00000000000000 0.79324156863052 15.999 > 11 13 O 0.17728028972064 0.50000000000000 0.04324156863052 15.999 > 13 14 O 0.17728028972064 0.50000000000000 0.54324156863052 15.999 > 13 15 O 0.00000000000000 0.82271971027936 0.41824156863052 15.999 > 15 16 O 0.00000000000000 0.82271971027936 0.91824156863052 15.999 > 15 17 O 0.17728028972064 0.00000000000000 0.08175843136948 15.999 > 1 18 O 0.17728028972064 0.00000000000000 0.58175843136948 15.999 > 1 19 O 0.50000000000000 0.82271971027936 0.45675843136948 15.999 > 3 20 O 0.50000000000000 0.82271971027936 0.95675843136948 15.999 > 3 21 O 0.00000000000000 0.67728028972064 0.20675843136948 15.999 > 5 22 O 0.00000000000000 0.67728028972064 0.70675843136948 15.999 > 5 23 O 0.82271971027936 0.00000000000000 0.08175843136948 15.999 > 7 24 O 0.82271971027936 0.00000000000000 0.58175843136948 15.999 > 7 25 O 0.50000000000000 0.67728028972064 0.16824156863052 15.999 > 9 26 O 0.50000000000000 0.67728028972064 0.66824156863052 15.999 > 9 27 O 0.82271971027936 0.50000000000000 0.04324156863052 15.999 > 11 28 O 0.82271971027936 0.50000000000000 0.54324156863052 15.999 > 11 29 O 0.67728028972064 0.00000000000000 0.29324156863052 15.999 > 13 30 O 0.67728028972064 0.00000000000000 0.79324156863052 15.999 > 13 31 O 0.50000000000000 0.32271971027936 0.16824156863052 15.999 > 15 32 O 0.50000000000000 0.32271971027936 0.66824156863052 15.999 > 15 33 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 33 34 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 33 35 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 35 36 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 35 37 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 33 38 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 33 39 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 35 40 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 35 41 Tm 0.00000000000000 0.00000000000000 0.25000000000000 168.934 > 41 42 Tm 0.00000000000000 0.00000000000000 0.75000000000000 168.934 > 41 43 Tm 0.00000000000000 0.50000000000000 0.37500000000000 168.934 > 43 44 Tm 0.00000000000000 0.50000000000000 0.87500000000000 168.934 > 43 45 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 41 46 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 41 47 Tm 0.50000000000000 0.00000000000000 0.12500000000000 168.934 > 43 48 Tm 0.50000000000000 0.00000000000000 0.62500000000000 168.934 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2088885 0.0000000 0.0000000 0.0000000 3.2088885 0.0000000 0.0000000 0.0000000 3.5882165 -------------------------- Born effective charges -------------------------- 1 O -2.5519766 0.0000000 -0.5280185 0.0000000 -1.0282195 0.0000000 -0.4624669 0.0000000 -2.1182322 2 O -1.0282195 0.0000000 0.0000000 0.0000000 -2.5519766 0.5280185 0.0000000 0.4624669 -2.1182322 3 O -1.0282195 0.0000000 0.0000000 0.0000000 -2.5519766 -0.5280185 0.0000000 -0.4624669 -2.1182322 4 O -2.5519766 0.0000000 0.5280185 0.0000000 -1.0282195 0.0000000 0.4624669 0.0000000 -2.1182322 5 O -1.0282195 0.0000000 0.0000000 0.0000000 -2.5519766 0.5280185 0.0000000 0.4624669 -2.1182322 6 O -2.5519766 0.0000000 -0.5280185 0.0000000 -1.0282195 0.0000000 -0.4624669 0.0000000 -2.1182322 7 O -2.5519766 0.0000000 0.5280185 0.0000000 -1.0282195 0.0000000 0.4624669 0.0000000 -2.1182322 8 O -1.0282195 0.0000000 0.0000000 0.0000000 -2.5519766 -0.5280185 0.0000000 -0.4624669 -2.1182322 9 P 3.3417665 0.0000000 0.0000000 0.0000000 3.3417665 0.0000000 0.0000000 0.0000000 4.3460266 10 P 3.3417665 0.0000000 0.0000000 0.0000000 3.3417665 0.0000000 0.0000000 0.0000000 4.3460266 11 Tm 3.8186256 0.0000000 0.0000000 0.0000000 3.8186256 0.0000000 0.0000000 0.0000000 4.1269024 12 Tm 3.8186256 0.0000000 0.0000000 0.0000000 3.8186256 0.0000000 0.0000000 0.0000000 4.1269024 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (xzx) -0.00000007 (xzx) -0.00000007 (xxz) 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 7 112 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 8 8 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: 0.81, Number of G-points: 297, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= 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: 90 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 3.446 ( 0.000 0.000 0.000) 0.000 3.941 ( -0.000 0.000 -0.000) 0.000 3.941 ( 0.000 -0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 5.516 ( -0.000 -0.000 -0.000) 0.000 5.516 ( -0.000 0.000 0.000) 0.000 6.088 ( 0.000 0.000 0.000) 0.000 6.088 ( 0.000 -0.000 0.000) 0.000 6.962 ( 0.000 -0.000 -0.000) 0.000 7.983 ( 0.000 0.000 -0.000) 0.000 8.998 ( -0.000 0.000 0.000) 0.000 8.998 ( 0.000 0.000 0.000) 0.000 9.322 ( 0.000 -0.000 -0.000) 0.000 9.332 ( 0.000 -0.000 -0.000) 0.000 10.094 ( 0.000 0.000 0.000) 0.000 10.094 ( 0.000 0.000 0.000) 0.000 12.039 ( -0.000 0.000 -0.000) 0.000 14.087 ( -0.000 0.000 -0.000) 0.000 14.784 ( 0.000 0.000 0.000) 0.000 14.784 ( -0.000 0.000 -0.000) 0.000 16.302 ( -0.000 0.000 0.000) 0.000 16.619 ( 0.000 0.000 0.000) 0.000 16.619 ( -0.000 0.000 0.000) 0.000 18.332 ( -0.000 0.000 -0.000) 0.000 19.012 ( 0.000 0.000 0.000) 0.000 28.801 ( -0.000 0.000 0.000) 0.000 29.080 ( 0.000 0.000 -0.000) 0.000 29.080 ( 0.000 0.000 -0.000) 0.000 29.239 ( -0.000 0.000 0.000) 0.000 29.989 ( 0.000 -0.000 0.000) 0.000 29.989 ( 0.000 0.000 -0.000) 0.000 31.217 ( 0.000 0.000 0.000) 0.000 31.307 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 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: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 25.696 25.696 0.000) 36.339 1.351 ( 31.425 31.425 0.000) 44.441 1.457 ( 33.702 33.702 0.000) 47.663 3.690 ( 10.506 10.506 0.000) 14.857 4.073 ( 6.044 6.044 0.000) 8.548 4.102 ( 7.056 7.056 0.000) 9.979 4.163 ( -3.671 -3.671 0.000) 5.192 5.587 ( 3.158 3.158 0.000) 4.466 5.598 ( 3.700 3.700 0.000) 5.233 6.033 ( -2.704 -2.704 0.000) 3.824 6.922 ( -1.977 -1.977 0.000) 2.796 7.804 ( -8.973 -8.973 0.000) 12.690 7.971 ( -0.295 -0.295 0.000) 0.418 8.969 ( -1.069 -1.069 0.000) 1.512 9.030 ( 1.508 1.508 0.000) 2.132 9.204 ( -5.336 -5.336 0.000) 7.546 9.501 ( 7.160 7.160 0.000) 10.126 10.025 ( -3.304 -3.304 0.000) 4.673 10.425 ( -5.975 -5.975 0.000) 8.450 11.919 ( -5.607 -5.607 0.000) 7.929 14.228 ( 6.393 6.393 0.000) 9.041 14.830 ( 2.214 2.214 0.000) 3.131 15.409 ( 4.216 4.216 0.000) 5.962 16.145 ( -6.223 -6.223 0.000) 8.800 16.430 ( -8.213 -8.213 0.000) 11.615 16.663 ( 0.735 0.735 0.000) 1.039 18.406 ( 2.930 2.930 0.000) 4.144 18.966 ( -2.066 -2.066 0.000) 2.921 28.764 ( -1.380 -1.380 0.000) 1.951 29.067 ( -0.516 -0.516 0.000) 0.730 29.193 ( -2.155 -2.155 0.000) 3.047 29.844 ( -6.100 -6.100 0.000) 8.626 30.139 ( 6.837 6.837 0.000) 9.669 31.335 ( 4.814 4.814 0.000) 6.808 31.377 ( 3.065 3.065 0.000) 4.335 32.713 ( -7.015 -7.015 0.000) 9.921 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.29) 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: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 21.507 21.507 0.000) 30.416 2.602 ( 27.421 27.421 0.000) 38.779 2.791 ( 29.196 29.196 0.000) 41.289 3.930 ( -7.341 -7.341 0.000) 10.382 4.145 ( 7.997 7.997 0.000) 11.310 4.428 ( 6.471 6.471 0.000) 9.151 4.442 ( 11.786 11.786 0.000) 16.668 5.767 ( 5.593 5.593 0.000) 7.910 5.808 ( 6.205 6.205 0.000) 8.775 5.850 ( -6.178 -6.178 0.000) 8.738 6.781 ( -4.910 -4.910 0.000) 6.944 7.315 ( -13.672 -13.672 0.000) 19.335 7.999 ( 2.208 2.208 0.000) 3.123 8.906 ( -8.420 -8.420 0.000) 11.907 8.957 ( 1.247 1.247 0.000) 1.764 9.126 ( 3.074 3.074 0.000) 4.347 9.784 ( 1.350 1.350 0.000) 1.909 9.822 ( -6.113 -6.113 0.000) 8.645 10.188 ( -0.269 -0.269 0.000) 0.380 11.582 ( -10.161 -10.161 0.000) 14.369 14.585 ( 10.044 10.044 0.000) 14.204 14.971 ( 4.540 4.540 0.000) 6.420 15.662 ( 7.639 7.639 0.000) 10.803 15.836 ( -8.246 -8.246 0.000) 11.661 16.011 ( -10.864 -10.864 0.000) 15.364 16.615 ( -3.295 -3.295 0.000) 4.660 18.532 ( 2.751 2.751 0.000) 3.891 18.855 ( -2.986 -2.986 0.000) 4.223 28.724 ( -0.170 -0.170 0.000) 0.240 29.057 ( 0.314 0.314 0.000) 0.445 29.067 ( -3.701 -3.701 0.000) 5.235 29.551 ( -7.155 -7.155 0.000) 10.119 30.534 ( 11.618 11.618 0.000) 16.430 31.533 ( 3.886 3.886 0.000) 5.495 31.546 ( 4.517 4.517 0.000) 6.388 32.297 ( -12.332 -12.332 0.000) 17.440 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 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: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( 16.067 16.067 0.000) 22.722 3.430 ( -2.625 -2.625 0.000) 3.713 3.711 ( 10.590 10.590 0.000) 14.977 3.856 ( 20.686 20.686 0.000) 29.255 4.202 ( -5.918 -5.918 0.000) 8.369 4.454 ( -6.812 -6.812 0.000) 9.634 4.995 ( 13.272 13.272 0.000) 18.770 5.501 ( -10.393 -10.393 0.000) 14.698 6.118 ( 11.606 11.606 0.000) 16.413 6.127 ( 8.872 8.872 0.000) 12.547 6.503 ( -8.228 -8.228 0.000) 11.637 6.699 ( -15.036 -15.036 0.000) 21.264 8.189 ( 6.754 6.754 0.000) 9.551 8.531 ( -8.990 -8.990 0.000) 12.713 9.121 ( 6.706 6.706 0.000) 9.484 9.294 ( 4.991 4.991 0.000) 7.058 9.490 ( -10.007 -10.007 0.000) 14.152 9.543 ( -6.680 -6.680 0.000) 9.446 10.550 ( 12.523 12.523 0.000) 17.711 11.093 ( -12.733 -12.733 0.000) 18.007 15.029 ( 10.658 10.658 0.000) 15.072 15.215 ( 7.111 7.111 0.000) 10.056 15.459 ( -9.654 -9.654 0.000) 13.653 15.570 ( -9.680 -9.680 0.000) 13.689 16.024 ( 9.117 9.117 0.000) 12.893 16.384 ( -7.459 -7.459 0.000) 10.549 18.634 ( 2.228 2.228 0.000) 3.150 18.733 ( -2.636 -2.636 0.000) 3.728 28.767 ( 2.260 2.260 0.000) 3.196 28.902 ( -3.861 -3.861 0.000) 5.461 29.114 ( 2.585 2.585 0.000) 3.655 29.281 ( -5.356 -5.356 0.000) 7.574 31.089 ( 14.443 14.443 0.000) 20.426 31.664 ( 1.984 1.984 0.000) 2.806 31.677 ( 1.477 1.477 0.000) 2.089 31.715 ( -14.864 -14.864 0.000) 21.020 ======================= Grid point 7 (5/90) ======================= q-point: ( 0.13 -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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -0.000 8.364 29.800) 30.951 1.280 ( -0.000 34.953 24.955) 42.947 2.004 ( -0.000 33.137 57.799) 66.624 3.629 ( -0.000 9.915 4.947) 11.081 3.984 ( -0.000 6.043 -1.354) 6.193 4.017 ( -0.000 8.415 -1.556) 8.558 4.336 ( -0.000 -2.788 10.848) 11.201 5.403 ( 0.000 2.976 -11.328) 11.712 5.469 ( 0.000 5.600 -8.115) 9.859 6.193 ( -0.000 0.159 7.681) 7.683 6.507 ( 0.000 19.807 -23.763) 30.936 6.969 ( -0.000 -1.927 2.384) 3.065 8.837 ( 0.000 -14.410 1.405) 14.478 8.993 ( 0.000 -0.057 -0.574) 0.577 9.177 ( 0.000 -4.093 -7.694) 8.715 9.382 ( -0.000 2.644 2.784) 3.839 9.741 ( -0.000 -25.493 29.030) 38.635 10.144 ( -0.000 0.162 3.891) 3.894 10.621 ( 0.000 -17.344 7.068) 18.729 11.939 ( 0.000 -5.576 -3.747) 6.718 14.085 ( 0.000 3.763 -3.113) 4.884 14.820 ( -0.000 -0.276 3.562) 3.572 15.171 ( -0.000 18.932 -7.255) 20.274 16.055 ( 0.000 -6.263 -13.817) 15.170 16.579 ( 0.000 0.610 -4.242) 4.286 16.583 ( 0.000 -2.202 -2.571) 3.385 18.901 ( -0.000 -22.786 24.665) 33.579 19.164 ( -0.000 -0.885 13.068) 13.098 28.797 ( -0.000 -1.742 1.441) 2.261 29.113 ( -0.000 -1.175 4.067) 4.233 29.135 ( 0.000 -2.505 -6.312) 6.791 29.896 ( 0.000 26.286 -24.666) 36.047 29.970 ( 0.000 1.536 -3.244) 3.589 29.975 ( 0.000 15.925 -17.217) 23.453 31.293 ( 0.000 3.120 -4.300) 5.312 34.121 ( -0.000 -42.547 40.594) 58.806 ======================= Grid point 8 (6/90) ======================= q-point: ( 0.13 -0.01 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: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 37.747 12.488 10.871) 41.219 2.125 ( 18.231 25.024 24.153) 39.267 2.935 ( 4.501 42.994 29.731) 52.466 3.961 ( 7.620 10.452 -0.405) 12.941 4.175 ( -5.176 -2.918 7.310) 9.420 4.278 ( 6.952 13.017 2.348) 14.942 4.284 ( 4.373 7.435 1.391) 8.737 5.541 ( 3.585 4.486 -9.834) 11.388 5.609 ( 4.835 3.268 -5.777) 8.211 6.104 ( -7.611 0.352 6.181) 9.811 6.847 ( 2.782 0.768 -25.266) 25.430 6.889 ( -1.402 -2.234 -2.812) 3.856 8.420 ( -7.136 -10.666 12.015) 17.579 8.914 ( -4.454 -2.234 -4.479) 6.700 9.051 ( -1.519 -4.522 -0.157) 4.773 9.295 ( -2.703 -2.275 15.112) 15.519 9.674 ( 12.443 -1.621 8.420) 15.111 10.034 ( -8.109 -1.187 3.422) 8.881 10.286 ( -1.845 -11.808 4.165) 12.656 11.712 ( -5.276 -10.405 -3.245) 12.109 14.305 ( 5.359 10.409 -7.691) 14.008 14.879 ( 5.404 -0.014 2.671) 6.028 15.505 ( 0.065 12.931 -5.023) 13.873 15.832 ( -2.775 -10.764 -9.482) 14.610 16.372 ( -6.469 -9.330 5.751) 12.727 16.594 ( -0.883 -0.224 -5.035) 5.117 18.647 ( -0.346 -1.749 13.606) 13.722 19.078 ( -5.143 -1.067 12.168) 13.254 28.727 ( -2.059 -1.577 -0.335) 2.615 29.033 ( -2.627 -4.180 -7.439) 8.928 29.106 ( 1.855 -1.307 5.357) 5.818 29.752 ( -7.519 -4.372 2.151) 8.960 30.207 ( 11.822 4.312 -5.077) 13.570 30.705 ( 8.462 17.148 -41.052) 45.287 31.418 ( 5.009 3.340 -2.237) 6.423 33.279 ( -14.815 -18.384 39.421) 45.951 ======================= Grid point 9 (7/90) ======================= q-point: ( 0.13 -0.01 0.29) 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: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( 26.970 16.191 4.967) 31.846 3.031 ( 31.076 11.059 17.388) 37.288 3.819 ( -1.000 18.954 15.555) 24.541 3.878 ( -5.997 5.546 5.052) 9.605 4.254 ( 2.418 -1.219 3.828) 4.689 4.478 ( 6.649 -1.094 2.039) 7.040 4.781 ( 7.494 17.706 0.363) 19.230 5.624 ( -4.159 -1.686 -6.485) 7.886 5.806 ( 8.723 2.620 -5.389) 10.583 6.002 ( -4.174 6.865 -4.598) 9.257 6.668 ( -4.015 -9.112 -0.995) 10.007 6.790 ( -5.897 -4.470 -8.974) 11.632 8.253 ( -0.626 2.414 10.392) 10.687 8.704 ( -5.761 -7.010 -1.073) 9.137 9.026 ( 1.971 2.777 1.054) 3.564 9.260 ( 0.220 0.278 4.517) 4.531 9.713 ( -2.607 -6.194 4.587) 8.136 9.760 ( -5.448 -10.684 7.423) 14.104 10.303 ( 9.199 8.507 -0.110) 12.530 11.302 ( -9.257 -13.403 -2.268) 16.446 14.679 ( 8.705 9.496 -8.841) 15.624 15.039 ( 6.758 2.407 -1.629) 7.357 15.521 ( -1.176 -12.447 -2.461) 12.743 15.699 ( -3.999 3.185 -7.620) 9.176 16.088 ( -3.989 -0.039 9.159) 9.990 16.498 ( -6.183 -1.883 -3.032) 7.139 18.681 ( 1.436 2.135 7.687) 8.107 18.932 ( -5.651 -1.401 10.602) 12.095 28.681 ( -0.413 0.123 -3.741) 3.765 28.873 ( -3.830 -3.876 -8.018) 9.694 29.150 ( 3.414 0.543 7.266) 8.047 29.497 ( -6.017 -5.610 6.325) 10.377 30.583 ( 14.323 3.406 -11.606) 18.747 31.049 ( 1.480 6.759 -32.430) 33.160 31.615 ( 10.222 -0.607 4.269) 11.094 32.679 ( -18.339 -5.577 30.203) 35.772 ======================= Grid point 10 (8/90) ======================= q-point: ( 0.13 -0.01 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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.308 ( 1.582 -1.582 7.732) 8.049 3.392 ( -1.400 1.400 10.163) 10.354 3.840 ( 10.346 -10.346 2.709) 14.880 3.893 ( 12.698 -12.698 8.770) 19.985 4.358 ( -4.838 4.838 2.110) 7.160 4.481 ( -6.430 6.430 11.660) 14.787 5.241 ( -1.592 1.592 -3.600) 4.246 5.337 ( -5.729 5.729 0.728) 8.135 6.029 ( 1.046 -1.046 -14.833) 14.906 6.103 ( -2.429 2.429 -17.728) 18.057 6.429 ( 4.774 -4.774 5.362) 8.622 6.626 ( -4.265 4.265 7.585) 9.691 8.407 ( 0.254 -0.254 4.921) 4.934 8.443 ( -1.454 1.454 5.831) 6.183 9.192 ( 0.555 -0.555 -2.978) 3.080 9.223 ( -0.601 0.601 -3.102) 3.216 9.547 ( 0.841 -0.841 8.056) 8.143 9.556 ( 0.372 -0.372 9.948) 9.962 10.740 ( 3.842 -3.842 -3.543) 6.487 10.834 ( -0.572 0.572 0.910) 1.218 14.968 ( 4.148 -4.148 -8.163) 10.052 15.106 ( -1.056 1.056 -12.875) 12.961 15.417 ( 4.287 -4.287 6.613) 8.972 15.522 ( -0.228 0.228 -0.611) 0.691 16.205 ( -1.600 1.600 -2.141) 3.115 16.315 ( -5.647 5.647 3.533) 8.733 18.751 ( 0.491 -0.491 6.648) 6.684 18.823 ( -2.961 2.961 9.856) 10.708 28.709 ( 0.855 -0.855 -7.164) 7.265 28.756 ( -1.309 1.309 -6.277) 6.544 29.267 ( 1.519 -1.519 7.916) 8.203 29.296 ( 0.142 -0.142 8.093) 8.095 30.819 ( 7.512 -7.512 -21.226) 23.736 31.106 ( -3.901 3.901 -25.115) 25.714 31.752 ( 12.534 -12.534 12.942) 21.947 32.378 ( -14.497 14.497 23.819) 31.427 ======================= Grid point 15 (9/90) ======================= q-point: ( 0.27 -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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -0.000 7.514 26.310) 27.362 2.488 ( -0.000 30.738 23.103) 38.452 3.674 ( -0.000 21.648 36.728) 42.633 3.803 ( 0.000 4.074 -6.274) 7.480 4.239 ( -0.000 12.741 5.662) 13.942 4.265 ( -0.000 16.312 5.736) 17.291 4.521 ( -0.000 -3.562 13.266) 13.735 5.254 ( 0.000 2.899 -7.393) 7.941 5.498 ( -0.000 7.399 -1.498) 7.549 6.329 ( 0.000 -1.014 -12.256) 12.297 6.344 ( -0.000 2.178 3.224) 3.891 6.972 ( -0.000 -3.793 3.628) 5.249 8.559 ( 0.000 -9.189 -1.812) 9.366 8.935 ( 0.000 -3.094 -5.815) 6.587 8.975 ( 0.000 -0.079 -0.682) 0.686 9.576 ( -0.000 6.330 6.343) 8.962 9.719 ( 0.000 -13.767 6.823) 15.365 10.228 ( -0.000 -0.958 4.033) 4.145 10.324 ( 0.000 -14.468 -2.319) 14.653 11.668 ( 0.000 -9.435 -6.065) 11.216 14.138 ( -0.000 6.920 -2.711) 7.432 14.910 ( -0.000 -0.515 5.414) 5.438 15.438 ( -0.000 12.730 -2.991) 13.077 15.593 ( 0.000 -6.126 -12.983) 14.356 16.421 ( 0.000 -6.073 -3.511) 7.015 16.482 ( 0.000 1.158 -6.215) 6.322 18.964 ( -0.000 -8.948 12.737) 15.566 19.442 ( -0.000 -0.573 13.357) 13.370 28.790 ( -0.000 -2.145 1.400) 2.562 28.923 ( 0.000 -4.585 -5.279) 6.993 29.190 ( -0.000 -2.186 6.255) 6.626 29.896 ( 0.000 -0.900 -0.732) 1.160 29.924 ( 0.000 2.783 -5.247) 5.939 29.946 ( 0.000 18.755 -20.064) 27.465 31.267 ( 0.000 4.269 -5.386) 6.872 34.073 ( -0.000 -21.126 18.968) 28.392 ======================= Grid point 16 (10/90) ======================= q-point: ( 0.27 -0.02 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: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 30.134 8.628 17.320) 35.812 3.119 ( 7.376 20.660 21.538) 30.743 3.938 ( 3.989 7.040 -6.600) 10.442 4.071 ( -0.438 1.980 4.521) 4.955 4.420 ( 2.545 -1.460 5.191) 5.963 4.549 ( 1.240 12.946 29.086) 31.861 4.682 ( 4.020 17.403 2.165) 17.992 5.394 ( 4.826 3.472 -9.699) 11.376 5.618 ( 1.581 3.412 0.001) 3.760 6.087 ( -12.028 -2.009 -8.962) 15.133 6.506 ( 4.875 -1.359 -5.025) 7.132 6.875 ( -1.702 -2.306 4.426) 5.273 8.452 ( -0.905 -0.034 2.721) 2.868 8.743 ( -6.491 -2.739 -3.124) 7.707 9.037 ( 2.084 0.599 1.488) 2.630 9.424 ( -2.644 -7.400 5.114) 9.376 9.793 ( 5.619 0.731 6.596) 8.696 9.966 ( -3.419 -10.941 2.964) 11.840 10.213 ( 1.133 -0.495 1.127) 1.673 11.387 ( -4.961 -11.751 -3.736) 13.291 14.375 ( 4.221 10.185 -6.815) 12.961 14.937 ( 3.241 -0.817 3.230) 4.648 15.394 ( -0.265 -8.586 -10.360) 13.458 15.651 ( -2.811 5.789 -2.460) 6.890 16.252 ( -1.076 -6.385 0.965) 6.547 16.504 ( -1.151 1.490 -4.764) 5.123 18.865 ( 0.343 -1.046 10.313) 10.371 19.349 ( -6.617 -0.613 13.661) 15.192 28.685 ( -4.199 -1.862 -1.095) 4.722 28.799 ( -4.015 -2.584 -5.389) 7.200 29.217 ( 5.669 -1.610 7.577) 9.599 29.727 ( -6.116 -3.446 2.669) 7.510 30.117 ( 7.841 2.409 -9.422) 12.492 30.355 ( 6.033 10.993 -23.101) 26.285 31.417 ( 9.160 0.390 -2.037) 9.392 33.590 ( -13.243 -9.466 21.400) 26.887 ======================= Grid point 17 (11/90) ======================= q-point: ( 0.27 -0.02 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: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.009 ( 32.731 8.309 8.969) 34.940 3.600 ( 9.434 1.220 12.747) 15.905 3.791 ( -6.685 -9.104 2.943) 11.672 4.079 ( 1.907 -9.988 7.644) 12.721 4.375 ( 3.650 -1.511 -0.476) 3.979 4.875 ( -0.025 10.491 17.490) 20.395 5.110 ( 4.830 11.033 2.285) 12.258 5.508 ( -2.999 2.805 -3.729) 5.547 5.728 ( -0.919 5.678 -8.690) 10.421 5.826 ( -7.922 0.189 -13.280) 15.465 6.446 ( 2.090 -7.874 1.466) 8.277 6.852 ( -2.701 3.334 5.591) 7.047 8.472 ( 0.704 1.129 3.902) 4.123 8.596 ( -2.366 -2.306 0.382) 3.326 9.131 ( 1.646 4.343 2.058) 5.080 9.264 ( -2.358 -2.705 0.803) 3.677 9.720 ( -2.330 -5.129 6.494) 8.597 9.768 ( -2.657 -2.177 7.175) 7.955 10.427 ( 11.685 3.365 -2.949) 12.512 11.009 ( -8.045 -8.839 0.545) 11.965 14.684 ( 6.490 7.283 -8.489) 12.931 14.921 ( -1.819 -5.001 -4.590) 7.028 15.320 ( 6.352 -1.676 -3.538) 7.461 15.548 ( -3.340 -7.138 -0.431) 7.892 16.193 ( -1.625 2.293 -1.018) 2.989 16.493 ( -3.664 2.761 -0.120) 4.589 18.896 ( 1.342 0.987 8.825) 8.980 19.196 ( -7.556 2.032 12.824) 15.023 28.587 ( -2.162 -0.449 -4.050) 4.613 28.687 ( -3.897 0.728 -5.123) 6.478 29.338 ( 6.402 0.693 8.417) 10.598 29.526 ( -3.605 -5.493 6.774) 9.437 30.287 ( 5.702 -1.009 -15.092) 16.165 30.607 ( 2.147 4.121 -22.494) 22.969 31.615 ( 16.171 -9.199 4.130) 19.057 33.202 ( -18.129 6.548 19.309) 27.284 ======================= Grid point 21 (12/90) ======================= q-point: ( 0.27 -0.02 -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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( -14.616 14.616 25.443) 32.781 1.945 ( -21.286 21.286 21.521) 37.005 3.392 ( -8.439 8.439 49.087) 50.517 3.836 ( -7.523 7.523 8.907) 13.875 3.989 ( -6.218 6.218 -5.894) 10.586 4.120 ( -10.129 10.129 5.751) 15.435 4.553 ( 4.124 -4.124 12.379) 13.684 5.303 ( -4.030 4.030 -7.793) 9.654 5.333 ( -5.131 5.131 -1.553) 7.421 6.216 ( 4.012 -4.012 1.251) 5.810 6.424 ( -4.611 4.611 -4.342) 7.835 7.013 ( 2.173 -2.173 3.694) 4.805 8.750 ( 9.337 -9.337 0.633) 13.219 8.820 ( 3.440 -3.440 -10.283) 11.376 9.052 ( -0.794 0.794 -2.338) 2.594 9.492 ( -2.433 2.433 5.622) 6.591 9.969 ( 6.079 -6.079 4.170) 9.555 10.163 ( 4.039 -4.039 4.861) 7.500 10.524 ( 4.400 -4.400 -6.800) 9.218 11.769 ( 5.133 -5.133 -6.861) 9.988 14.081 ( -1.672 1.672 0.360) 2.392 14.946 ( -1.134 1.134 4.394) 4.678 15.220 ( -8.451 8.451 0.779) 11.977 15.669 ( 3.268 -3.268 -16.692) 17.320 16.466 ( -0.156 0.156 -6.139) 6.143 16.482 ( 0.359 -0.359 -5.330) 5.354 19.132 ( 8.763 -8.763 11.224) 16.719 19.399 ( 2.609 -2.609 13.925) 14.405 28.786 ( 3.272 -3.272 1.407) 4.837 28.978 ( 3.992 -3.992 -4.789) 7.403 29.259 ( -0.769 0.769 7.381) 7.461 29.674 ( -12.580 12.580 -14.930) 23.225 29.831 ( 0.012 -0.012 -1.371) 1.371 29.986 ( -5.255 5.255 -5.772) 9.410 31.228 ( -5.238 5.238 -6.306) 9.728 34.335 ( 18.769 -18.769 14.216) 30.110 ======================= Grid point 22 (13/90) ======================= q-point: ( 0.40 -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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( -0.000 5.309 19.030) 19.756 3.471 ( -0.000 20.636 15.876) 26.036 3.626 ( 0.000 0.195 -12.258) 12.259 4.129 ( -0.000 2.931 0.187) 2.937 4.497 ( -0.000 -5.259 3.794) 6.485 4.697 ( -0.000 11.650 3.338) 12.119 5.175 ( -0.000 11.021 26.768) 28.948 5.220 ( 0.000 2.342 -1.876) 3.001 5.658 ( -0.000 3.557 3.780) 5.190 6.008 ( 0.000 -4.704 -9.304) 10.426 6.395 ( 0.000 0.766 -1.254) 1.469 6.977 ( -0.000 -2.085 3.148) 3.776 8.413 ( 0.000 -0.534 -3.363) 3.405 8.883 ( -0.000 2.790 1.817) 3.330 8.968 ( 0.000 0.265 -0.272) 0.380 9.458 ( 0.000 -11.695 -3.821) 12.304 9.879 ( -0.000 7.705 6.955) 10.380 9.997 ( 0.000 -9.463 -2.186) 9.712 10.239 ( 0.000 -3.389 0.688) 3.458 11.356 ( 0.000 -7.665 -4.056) 8.672 14.228 ( -0.000 5.614 -2.516) 6.152 15.007 ( -0.000 -0.478 4.293) 4.320 15.183 ( 0.000 -4.613 -8.205) 9.413 15.670 ( -0.000 5.533 0.059) 5.534 16.238 ( 0.000 -4.274 -1.907) 4.681 16.384 ( 0.000 1.054 -4.886) 4.998 19.047 ( -0.000 -2.657 6.371) 6.903 19.661 ( -0.000 -0.354 7.835) 7.843 28.701 ( 0.000 -3.645 -2.151) 4.233 28.829 ( 0.000 -0.086 0.040) 0.094 29.270 ( -0.000 -2.201 5.523) 5.946 29.856 ( 0.000 -2.095 -0.071) 2.097 29.873 ( 0.000 2.740 -5.054) 5.749 29.906 ( 0.000 8.147 -10.262) 13.103 31.241 ( 0.000 1.615 -3.260) 3.638 34.055 ( -0.000 -8.132 9.085) 12.194 ======================= Grid point 23 (14/90) ======================= q-point: ( 0.40 -0.03 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: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( 24.845 4.896 13.104) 28.512 3.613 ( 0.820 1.530 -6.244) 6.481 3.852 ( 6.542 -6.458 1.084) 9.256 4.036 ( 0.930 -4.515 1.742) 4.928 4.394 ( 2.640 -6.903 8.012) 10.900 4.905 ( 1.266 5.693 -5.046) 7.712 5.335 ( 0.992 7.721 -4.898) 9.197 5.391 ( 2.123 7.605 16.546) 18.333 5.718 ( -0.343 2.585 1.942) 3.252 5.851 ( -9.438 -0.389 -6.584) 11.514 6.399 ( 2.826 -4.667 -0.328) 5.466 6.975 ( -0.771 2.860 3.042) 4.246 8.431 ( 3.277 -1.782 -2.280) 4.372 8.709 ( -9.770 -0.873 -0.226) 9.811 9.135 ( 5.231 0.913 2.002) 5.675 9.294 ( 0.201 -1.922 0.638) 2.036 9.838 ( -1.206 -1.233 2.859) 3.339 10.031 ( -4.591 1.624 8.051) 9.410 10.175 ( 6.377 -2.293 -2.961) 7.396 11.170 ( -4.682 -4.312 1.925) 6.650 14.385 ( 4.225 3.808 -7.630) 9.517 14.976 ( -2.063 -1.181 3.748) 4.438 15.126 ( 2.511 -1.875 -4.335) 5.349 15.611 ( -2.227 -6.572 0.779) 6.982 16.210 ( -1.152 1.563 -0.569) 2.023 16.442 ( 2.251 1.611 -4.496) 5.280 19.042 ( 0.522 1.243 6.269) 6.413 19.584 ( -6.409 0.678 7.998) 10.272 28.609 ( -3.577 -0.291 -0.978) 3.720 28.744 ( -7.271 1.247 -0.728) 7.413 29.337 ( 8.254 -1.239 6.247) 10.425 29.699 ( -3.312 -5.028 2.526) 6.529 29.958 ( 1.709 1.637 -8.553) 8.874 30.140 ( 5.662 4.063 -12.810) 14.583 31.332 ( 11.569 -5.549 -0.818) 12.857 33.860 ( -12.031 3.036 11.309) 16.789 ======================= Grid point 24 (15/90) ======================= q-point: (-0.60 -0.03 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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.307 ( 14.377 -14.377 4.541) 20.833 3.324 ( 12.527 -12.527 8.295) 19.561 3.694 ( 1.183 -1.183 -7.390) 7.577 4.098 ( 6.486 -6.486 -9.699) 13.349 4.359 ( 3.337 -3.337 18.905) 19.485 4.980 ( -0.261 0.261 -9.010) 9.017 5.519 ( -1.796 1.796 11.103) 11.390 5.521 ( -2.356 2.356 -10.109) 10.644 5.631 ( -5.442 5.442 0.146) 7.698 5.767 ( -6.123 6.123 -2.193) 8.933 6.354 ( 5.640 -5.640 3.076) 8.549 7.013 ( -2.674 2.674 2.625) 4.604 8.461 ( 2.403 -2.403 -0.477) 3.431 8.565 ( -1.007 1.007 -2.549) 2.919 9.150 ( 1.511 -1.511 -1.355) 2.531 9.354 ( -1.315 1.315 5.909) 6.195 9.870 ( -4.475 4.475 7.472) 9.792 9.886 ( -2.008 2.008 3.498) 4.505 10.278 ( 6.901 -6.901 -3.310) 10.306 11.053 ( -3.433 3.433 6.373) 8.011 14.489 ( 2.792 -2.792 -10.675) 11.382 14.922 ( -1.985 1.985 5.449) 6.130 15.166 ( 1.665 -1.665 -6.416) 6.835 15.472 ( 4.530 -4.530 3.627) 7.361 16.215 ( -2.227 2.227 -0.708) 3.228 16.493 ( 0.038 -0.038 -3.484) 3.484 19.075 ( -0.392 0.392 6.603) 6.626 19.503 ( -5.449 5.449 7.496) 10.750 28.569 ( -3.367 3.367 0.057) 4.762 28.665 ( -4.017 4.017 -2.015) 6.027 29.487 ( 3.318 -3.318 5.641) 7.337 29.540 ( 3.612 -3.612 5.163) 7.263 29.997 ( 0.397 -0.397 -10.053) 10.068 30.249 ( 1.074 -1.074 -14.241) 14.322 31.414 ( 13.718 -13.718 1.231) 19.439 33.750 ( -13.305 13.305 11.608) 22.108 ======================= Grid point 27 (16/90) ======================= q-point: ( 0.40 -0.03 -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: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( -4.736 23.806 20.176) 31.563 2.968 ( -29.020 4.267 17.131) 33.968 3.689 ( -1.877 4.991 -7.131) 8.905 4.000 ( -8.527 3.344 -4.885) 10.381 4.492 ( -11.681 5.716 9.690) 16.218 4.621 ( 4.858 1.161 7.609) 9.102 4.904 ( -13.229 1.465 30.522) 33.298 5.267 ( 0.464 4.422 2.725) 5.215 5.546 ( -7.353 1.234 4.372) 8.644 6.051 ( 7.673 -7.496 -5.352) 11.988 6.407 ( -2.558 3.717 -3.357) 5.624 7.026 ( 3.579 -1.871 3.302) 5.216 8.486 ( 4.692 1.912 -4.907) 7.054 8.678 ( -0.385 -10.106 -2.583) 10.438 9.049 ( -0.510 3.002 0.667) 3.117 9.643 ( 4.699 -3.261 1.551) 5.926 9.821 ( -1.452 6.336 -2.265) 6.884 10.139 ( 5.903 -5.735 -0.733) 8.263 10.299 ( 4.445 -0.549 -2.582) 5.170 11.470 ( 7.451 -4.619 -7.624) 11.618 14.167 ( -3.927 3.253 1.722) 5.383 15.022 ( 0.601 0.205 2.557) 2.634 15.277 ( 3.765 0.537 -10.079) 10.773 15.461 ( -9.412 -0.853 -0.036) 9.451 16.339 ( 2.749 0.757 -3.954) 4.875 16.381 ( -0.998 1.011 -3.280) 3.574 19.142 ( 6.101 -1.278 5.545) 8.343 19.601 ( 1.392 -5.660 8.212) 10.071 28.729 ( 4.139 -4.766 -0.685) 6.349 28.789 ( 4.160 -5.638 -2.450) 7.423 29.393 ( 1.110 5.710 4.920) 7.618 29.660 ( -7.408 -0.699 -5.494) 9.250 29.845 ( -2.786 1.833 -2.084) 3.933 29.966 ( -3.063 5.743 -3.713) 7.493 31.256 ( -7.961 9.684 -4.597) 13.353 34.171 ( 15.403 -12.690 6.057) 20.856 ======================= Grid point 29 (17/90) ======================= q-point: (-0.46 -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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( 0.000 -0.403 -3.154) 3.179 3.460 ( -0.000 0.283 0.606) 0.669 3.716 ( 0.000 -12.317 -7.450) 14.395 4.100 ( 0.000 -6.969 2.612) 7.442 4.508 ( -0.000 4.035 3.701) 5.475 4.779 ( 0.000 -3.272 -4.539) 5.596 5.236 ( 0.000 2.730 -2.791) 3.904 5.533 ( 0.000 -2.770 -4.339) 5.147 5.726 ( 0.000 -1.105 -2.576) 2.803 5.885 ( -0.000 3.892 1.781) 4.281 6.367 ( 0.000 -1.925 0.905) 2.127 7.015 ( -0.000 2.316 -0.243) 2.329 8.364 ( -0.000 -0.827 0.562) 1.000 8.925 ( 0.000 -4.755 -1.557) 5.003 8.968 ( 0.000 0.204 -0.262) 0.332 9.346 ( -0.000 6.332 5.099) 8.130 9.941 ( -0.000 4.224 2.911) 5.129 10.000 ( 0.000 -5.184 -4.344) 6.764 10.216 ( -0.000 2.765 3.094) 4.149 11.277 ( -0.000 1.896 3.313) 3.817 14.228 ( 0.000 -0.574 -2.582) 2.645 15.053 ( -0.000 -0.021 0.298) 0.299 15.077 ( -0.000 1.119 1.823) 2.139 15.664 ( 0.000 -6.692 0.938) 6.758 16.210 ( -0.000 3.048 0.229) 3.057 16.335 ( 0.000 0.084 -0.653) 0.659 19.111 ( -0.000 2.062 0.344) 2.090 19.744 ( -0.000 0.131 0.091) 0.159 28.662 ( -0.000 1.278 1.468) 1.946 28.838 ( 0.000 1.352 -0.772) 1.557 29.320 ( -0.000 -0.494 1.672) 1.743 29.783 ( 0.000 -6.524 2.004) 6.825 29.832 ( 0.000 0.705 -2.063) 2.180 29.887 ( 0.000 3.372 -3.323) 4.734 31.194 ( 0.000 -3.447 0.885) 3.559 34.131 ( -0.000 4.760 1.617) 5.027 ======================= Grid point 30 (18/90) ======================= q-point: (-0.46 -0.04 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: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.728 ( 22.793 -1.105 -8.927) 24.504 3.276 ( 1.120 -25.051 -10.895) 27.341 3.563 ( 6.484 -2.055 2.069) 7.110 3.891 ( 1.784 -11.168 3.348) 11.795 4.626 ( 0.430 4.128 7.463) 8.540 4.709 ( 3.877 -6.087 -11.170) 13.298 5.302 ( -1.040 2.008 -10.706) 10.943 5.498 ( 5.195 -2.421 -10.936) 12.347 5.654 ( -1.201 -4.547 -5.976) 7.605 5.947 ( -6.754 8.516 4.105) 11.619 6.335 ( 2.785 -3.800 3.301) 5.753 7.073 ( -1.462 3.625 -0.803) 3.990 8.398 ( 3.117 0.781 2.184) 3.885 8.657 ( -9.991 -0.702 0.027) 10.016 9.072 ( 3.633 -1.343 -1.370) 4.108 9.511 ( 1.514 4.682 10.260) 11.379 9.866 ( 1.614 -4.790 -4.603) 6.836 10.090 ( -1.468 5.666 3.576) 6.859 10.234 ( -2.160 1.937 4.383) 5.257 11.301 ( -3.912 4.385 8.215) 10.101 14.247 ( 2.768 -1.331 -5.978) 6.720 15.060 ( -0.121 0.302 -1.646) 1.677 15.100 ( -0.670 2.046 6.997) 7.321 15.459 ( 1.231 -9.521 1.059) 9.658 16.263 ( -0.985 1.825 1.946) 2.844 16.379 ( 2.526 0.042 -2.687) 3.688 19.178 ( -0.519 3.525 1.883) 4.030 19.695 ( -5.112 2.130 -0.533) 5.564 28.683 ( -3.292 5.089 2.726) 6.645 28.777 ( -7.686 2.664 -0.277) 8.139 29.416 ( 8.147 -0.248 2.522) 8.532 29.603 ( -0.801 -8.053 1.670) 8.263 29.856 ( 0.121 0.644 -3.587) 3.646 29.981 ( 3.937 -0.752 -5.550) 6.846 31.179 ( 9.871 -9.163 2.179) 13.644 34.186 ( -10.678 11.568 4.285) 16.315 ======================= Grid point 33 (19/90) ======================= q-point: ( 0.54 -0.04 -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: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( -0.482 23.272 3.256) 23.504 3.493 ( -0.908 3.131 0.540) 3.304 3.800 ( -12.071 7.075 5.652) 15.090 4.088 ( -6.130 -1.021 -2.777) 6.806 4.538 ( 3.293 2.706 -3.379) 5.439 4.807 ( -2.564 2.341 4.100) 5.372 5.241 ( 2.260 0.282 2.822) 3.627 5.557 ( -1.462 2.014 4.009) 4.718 5.714 ( -1.338 -1.100 2.208) 2.806 5.800 ( 4.017 -7.574 -1.757) 8.752 6.408 ( -2.372 3.896 -1.238) 4.726 7.003 ( 2.278 -1.073 0.417) 2.552 8.406 ( -1.079 3.761 -0.489) 3.943 8.698 ( -1.770 -10.438 0.419) 10.595 9.126 ( -3.668 4.540 2.277) 6.265 9.360 ( 7.524 0.812 -5.203) 9.184 9.880 ( 1.958 -1.632 -1.406) 2.911 10.085 ( -4.005 -0.812 3.397) 5.314 10.180 ( 3.249 1.781 -3.667) 5.213 11.225 ( 2.189 -4.815 -3.251) 6.209 14.277 ( -1.063 4.560 2.501) 5.308 15.042 ( 0.979 -3.021 -0.105) 3.178 15.077 ( 0.257 1.999 -2.069) 2.888 15.619 ( -4.616 -3.983 -0.078) 6.097 16.228 ( 1.217 1.850 -1.682) 2.781 16.373 ( 0.319 2.895 1.285) 3.183 19.115 ( 1.876 0.379 -0.268) 1.933 19.669 ( 0.520 -6.671 0.055) 6.692 28.612 ( 1.639 -4.129 -1.138) 4.586 28.734 ( 1.180 -7.782 0.308) 7.877 29.421 ( -0.145 7.394 -0.965) 7.458 29.724 ( -2.967 -2.630 -0.383) 3.983 29.855 ( -0.539 1.329 0.695) 1.593 29.977 ( 0.707 5.606 2.541) 6.195 31.337 ( -4.557 13.471 -1.152) 14.267 33.992 ( 5.463 -12.901 -1.251) 14.066 ======================= Grid point 34 (20/90) ======================= q-point: ( 0.54 -0.04 -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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.218 ( -13.412 13.412 12.793) 22.879 3.386 ( -15.131 15.131 4.495) 21.865 3.673 ( -4.591 4.591 -5.042) 8.220 3.983 ( -6.407 6.407 -1.222) 9.143 4.628 ( 0.398 -0.398 -5.490) 5.518 4.802 ( -4.229 4.229 7.782) 9.815 5.280 ( 1.638 -1.638 8.266) 8.584 5.584 ( -2.282 2.282 9.854) 10.369 5.648 ( -0.820 0.820 -0.320) 1.203 5.765 ( 9.297 -9.297 -2.250) 13.339 6.422 ( -5.197 5.197 -3.299) 8.057 7.028 ( 2.752 -2.752 1.180) 4.067 8.470 ( -2.524 2.524 -2.152) 4.168 8.518 ( 1.523 -1.523 1.546) 2.651 9.115 ( -1.289 1.289 1.750) 2.528 9.491 ( 4.153 -4.153 -6.285) 8.602 9.907 ( -0.880 0.880 0.240) 1.267 9.987 ( 5.924 -5.924 -3.254) 8.987 10.254 ( -3.498 3.498 -0.533) 4.975 11.192 ( 5.940 -5.940 -6.767) 10.787 14.326 ( -4.410 4.410 5.013) 8.001 15.013 ( 3.425 -3.425 -0.753) 4.901 15.117 ( -1.415 1.415 -4.252) 4.699 15.490 ( -1.519 1.519 1.161) 2.442 16.262 ( -0.863 0.863 -4.382) 4.548 16.420 ( -1.145 1.145 2.901) 3.323 19.159 ( 1.328 -1.328 -0.901) 2.084 19.576 ( 5.364 -5.364 0.686) 7.617 28.597 ( 4.673 -4.673 -2.475) 7.057 28.637 ( 4.685 -4.685 0.812) 6.675 29.552 ( -2.411 2.411 0.047) 3.410 29.616 ( -3.575 3.575 -2.397) 5.595 29.868 ( -1.113 1.113 1.827) 2.411 30.047 ( -1.853 1.853 4.412) 5.131 31.459 ( -15.349 15.349 -2.796) 21.887 33.895 ( 15.547 -15.547 -2.110) 22.088 ======================= Grid point 36 (21/90) ======================= q-point: (-0.33 -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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( 0.000 -4.550 -22.318) 22.777 2.929 ( 0.000 -29.690 -18.945) 35.219 3.624 ( -0.000 0.369 9.662) 9.669 3.966 ( 0.000 -10.210 1.987) 10.402 4.430 ( 0.000 -13.089 -9.718) 16.302 4.596 ( 0.000 3.563 -11.746) 12.274 4.908 ( 0.000 -12.560 -29.009) 31.611 5.203 ( 0.000 0.363 -2.337) 2.366 5.536 ( 0.000 -8.041 -4.620) 9.274 6.144 ( -0.000 6.862 6.854) 9.699 6.356 ( -0.000 -2.264 1.538) 2.737 7.047 ( 0.000 3.766 -3.103) 4.879 8.463 ( -0.000 4.895 6.190) 7.892 8.850 ( -0.000 0.058 1.963) 1.964 8.969 ( -0.000 0.412 -0.097) 0.423 9.711 ( -0.000 11.313 7.256) 13.440 9.713 ( 0.000 -7.709 -6.608) 10.153 10.210 ( -0.000 9.123 6.366) 11.125 10.295 ( 0.000 2.034 -1.670) 2.631 11.519 ( -0.000 7.300 7.899) 10.756 14.133 ( 0.000 -2.638 -1.957) 3.285 15.016 ( 0.000 0.369 -3.972) 3.990 15.271 ( -0.000 2.949 10.112) 10.534 15.473 ( 0.000 -11.179 0.893) 11.214 16.331 ( -0.000 3.141 4.059) 5.132 16.365 ( -0.000 -0.732 4.087) 4.152 19.155 ( 0.000 7.308 -5.167) 8.950 19.669 ( 0.000 0.433 -7.724) 7.736 28.789 ( -0.000 4.430 2.250) 4.968 28.863 ( -0.000 3.227 0.107) 3.228 29.309 ( 0.000 1.398 -3.831) 4.078 29.683 ( -0.000 -11.135 6.107) 12.700 29.828 ( -0.000 -1.505 2.722) 3.110 29.883 ( 0.000 -0.875 0.208) 0.899 31.151 ( -0.000 -6.246 5.204) 8.129 34.312 ( -0.000 15.177 -4.800) 15.918 ======================= Grid point 37 (22/90) ======================= q-point: (-0.33 -0.04 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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 11.791 -11.791 -23.121) 28.506 2.394 ( 16.462 -16.462 -20.220) 30.836 3.665 ( 0.737 -0.737 4.816) 4.928 3.831 ( 6.196 -6.196 8.604) 12.281 4.270 ( 8.439 -8.439 -13.738) 18.198 4.642 ( 8.174 -8.174 -41.870) 43.437 4.744 ( -4.038 4.038 -4.720) 7.409 5.268 ( 1.476 -1.476 -4.966) 5.387 5.389 ( 5.637 -5.637 -5.708) 9.805 6.190 ( -5.324 5.324 3.203) 8.182 6.354 ( 2.389 -2.389 3.457) 4.834 7.090 ( -2.192 2.192 -3.259) 4.498 8.574 ( -1.219 1.219 11.206) 11.338 8.753 ( -8.615 8.615 0.364) 12.189 9.035 ( 1.396 -1.396 -0.204) 1.984 9.615 ( 3.525 -3.525 -6.189) 7.947 9.876 ( -3.181 3.181 13.251) 13.994 10.241 ( -4.374 4.374 -1.872) 6.463 10.365 ( -0.754 0.754 5.407) 5.511 11.597 ( -4.381 4.381 9.293) 11.169 14.127 ( 0.022 -0.022 -3.669) 3.670 15.027 ( 0.090 -0.090 -2.848) 2.851 15.258 ( 7.418 -7.418 -1.931) 10.667 15.351 ( -1.731 1.731 12.732) 12.965 16.359 ( 0.193 -0.193 5.298) 5.305 16.366 ( 0.639 -0.639 2.736) 2.881 19.266 ( -4.572 4.572 -2.099) 6.798 19.647 ( -2.818 2.818 -8.879) 9.732 28.821 ( -4.432 4.432 -1.682) 6.490 28.891 ( -4.732 4.732 3.977) 7.785 29.398 ( 2.004 -2.004 -4.626) 5.425 29.487 ( 6.022 -6.022 4.590) 9.675 29.814 ( 0.656 -0.656 -0.273) 0.968 29.890 ( 3.879 -3.879 2.035) 5.851 31.091 ( 6.546 -6.546 6.083) 11.077 34.483 ( -12.441 12.441 -1.265) 17.639 ======================= Grid point 39 (23/90) ======================= q-point: (-0.33 -0.04 0.47) 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: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 5.373 24.581 -16.826) 30.269 3.463 ( 15.429 1.544 -9.422) 18.144 3.763 ( 6.017 9.894 6.262) 13.164 4.122 ( 1.123 -0.819 -0.103) 1.394 4.522 ( -4.448 2.436 -3.865) 6.376 4.733 ( 10.116 3.099 -3.000) 10.997 5.162 ( 10.374 0.157 -19.747) 22.307 5.278 ( 2.084 3.817 -3.900) 5.841 5.662 ( 3.585 0.226 -3.252) 4.846 5.902 ( -5.188 -8.914 7.411) 12.700 6.445 ( 0.357 4.043 2.118) 4.578 6.962 ( -1.769 -1.432 -3.312) 4.018 8.446 ( 0.013 2.739 2.358) 3.614 8.700 ( 1.166 -9.446 0.822) 9.553 9.075 ( 2.349 3.574 -2.200) 4.809 9.454 ( -10.473 -1.191 2.262) 10.780 9.890 ( 0.774 1.659 -1.535) 2.389 10.008 ( -3.386 -1.254 -2.781) 4.557 10.224 ( -2.613 0.349 0.505) 2.685 11.303 ( -7.762 -4.929 4.025) 10.037 14.277 ( 5.864 4.515 2.379) 7.774 15.003 ( -1.150 -0.741 -2.720) 3.045 15.191 ( -4.023 1.035 7.832) 8.865 15.625 ( 4.903 -3.930 0.595) 6.311 16.250 ( -4.639 1.293 0.564) 4.848 16.408 ( 1.529 1.647 3.935) 4.531 19.049 ( -2.303 0.278 -6.395) 6.803 19.583 ( -0.419 -6.863 -7.940) 10.504 28.649 ( -3.213 -4.323 2.119) 5.788 28.737 ( -0.821 -6.728 0.940) 6.843 29.366 ( -1.399 6.801 -5.704) 8.986 29.743 ( 0.726 -4.222 0.999) 4.399 29.920 ( 2.794 2.634 7.081) 8.055 30.038 ( 4.613 7.124 8.174) 11.783 31.373 ( 2.143 12.573 2.076) 12.922 33.910 ( -8.026 -13.385 -9.257) 18.146 ======================= Grid point 40 (24/90) ======================= q-point: (-0.33 -0.04 0.62) 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: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.225 ( 5.547 29.851 -10.222) 32.037 3.677 ( 0.130 5.086 4.494) 6.789 3.871 ( -17.302 -3.853 -5.429) 18.538 4.140 ( 4.074 6.610 3.133) 8.373 4.475 ( -7.869 5.056 -9.151) 13.085 4.926 ( 5.061 0.263 3.375) 6.089 5.351 ( 7.515 0.390 4.361) 8.698 5.456 ( 6.692 3.718 -12.236) 14.434 5.603 ( -0.711 -12.106 3.972) 12.761 5.686 ( 1.109 -4.032 -0.597) 4.224 6.486 ( -5.834 5.737 -2.079) 8.442 6.945 ( 3.273 -2.372 -2.939) 4.998 8.508 ( -1.659 3.295 -0.017) 3.689 8.580 ( -0.978 -1.749 1.511) 2.510 9.173 ( 1.417 -0.666 -0.954) 1.833 9.287 ( 0.787 -1.487 -1.830) 2.486 9.825 ( -2.052 -1.607 -3.223) 4.145 9.883 ( -0.150 -6.228 -4.000) 7.403 10.370 ( -0.778 10.856 2.227) 11.109 11.032 ( -2.500 -8.115 -1.766) 8.673 14.505 ( 2.073 6.841 7.082) 10.062 14.907 ( -1.123 -4.516 -1.942) 5.042 15.196 ( -1.567 3.908 5.805) 7.171 15.546 ( -1.452 -3.749 1.144) 4.180 16.213 ( -2.350 1.831 -3.000) 4.228 16.472 ( 1.843 0.219 1.833) 2.609 19.062 ( 0.682 1.391 -6.140) 6.333 19.418 ( 2.249 -8.517 -7.531) 11.589 28.527 ( 0.345 -3.564 1.595) 3.920 28.606 ( 1.664 -5.456 2.603) 6.270 29.494 ( 0.238 6.032 -5.887) 8.432 29.640 ( -3.503 -2.215 -3.903) 5.693 30.012 ( -0.774 3.379 9.999) 10.583 30.225 ( 3.068 1.767 13.289) 13.752 31.692 ( -10.226 21.823 -2.927) 24.277 33.508 ( 7.432 -20.560 -9.778) 23.949 ======================= Grid point 43 (25/90) ======================= q-point: (-0.20 -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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 0.000 -4.363 -29.333) 29.656 1.804 ( 0.000 -31.122 -25.066) 39.961 3.306 ( 0.000 -12.037 -59.138) 60.351 3.735 ( 0.000 -1.842 -2.137) 2.822 3.970 ( 0.000 -10.969 1.703) 11.100 3.974 ( 0.000 -10.862 -2.987) 11.265 4.606 ( 0.000 4.011 -12.818) 13.431 5.213 ( -0.000 -1.129 5.082) 5.206 5.312 ( 0.000 -8.830 3.717) 9.580 6.310 ( 0.000 -1.036 -2.864) 3.045 6.321 ( -0.000 -1.394 2.706) 3.044 7.036 ( 0.000 2.135 -3.744) 4.310 8.800 ( -0.000 11.551 5.929) 12.984 8.983 ( -0.000 1.359 7.993) 8.108 8.983 ( -0.000 0.532 0.283) 0.602 9.462 ( 0.000 -4.130 -4.628) 6.203 10.028 ( -0.000 15.255 -4.566) 15.923 10.245 ( 0.000 0.581 -5.062) 5.096 10.545 ( -0.000 5.164 12.005) 13.068 11.824 ( -0.000 5.155 7.115) 8.786 14.077 ( 0.000 1.595 -1.699) 2.330 14.919 ( 0.000 0.285 -5.389) 5.397 15.130 ( 0.000 -15.097 -1.305) 15.154 15.703 ( -0.000 3.704 17.608) 17.994 16.464 ( -0.000 -0.596 6.079) 6.108 16.476 ( -0.000 -0.459 6.328) 6.344 19.227 ( 0.000 14.209 -8.613) 16.615 19.450 ( 0.000 0.213 -13.058) 13.059 28.836 ( 0.000 2.221 -2.152) 3.093 29.026 ( -0.000 4.787 3.839) 6.136 29.226 ( 0.000 1.197 -6.129) 6.245 29.519 ( 0.000 -20.197 7.322) 21.483 29.880 ( -0.000 -1.384 4.795) 4.991 29.886 ( -0.000 -1.368 3.307) 3.578 31.168 ( -0.000 -4.333 7.113) 8.328 34.560 ( -0.000 22.238 -8.707) 23.882 ======================= Grid point 45 (26/90) ======================= q-point: (-0.20 -0.05 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: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 8.190 28.580 -20.862) 36.320 2.580 ( 30.450 9.221 -19.655) 37.397 3.659 ( 15.894 1.174 -23.653) 28.521 3.975 ( 5.839 13.000 -5.903) 15.425 4.235 ( 14.771 1.017 -5.566) 15.818 4.368 ( 12.592 7.451 -6.875) 16.166 4.474 ( -2.427 -3.216 -12.752) 13.373 5.339 ( 1.861 7.056 7.985) 10.817 5.506 ( 7.648 0.739 1.969) 7.932 6.143 ( -3.125 -9.065 2.388) 9.881 6.496 ( 2.039 5.856 6.894) 9.272 6.948 ( -3.770 -2.219 -3.742) 5.756 8.531 ( -8.066 -3.306 -1.084) 8.784 8.788 ( -1.482 -6.856 6.872) 9.820 9.045 ( -0.885 1.677 0.196) 1.906 9.526 ( -0.799 -3.220 -7.841) 8.514 9.825 ( -5.249 7.689 -3.828) 10.066 10.111 ( -2.350 -7.861 -3.122) 8.778 10.344 ( -10.901 -1.225 0.191) 10.972 11.614 ( -9.393 -5.069 5.922) 12.207 14.180 ( 7.607 4.122 3.296) 9.258 14.951 ( -0.413 3.189 -3.817) 4.991 15.436 ( 10.177 0.445 2.494) 10.487 15.571 ( -5.345 -2.119 12.698) 13.939 16.410 ( -6.373 -1.017 2.063) 6.776 16.480 ( 0.767 -0.818 5.216) 5.335 18.946 ( -6.969 -1.719 -12.771) 14.650 19.366 ( -0.986 -6.019 -13.510) 14.823 28.727 ( -2.287 -4.392 -0.261) 4.958 28.881 ( -4.718 -3.681 6.094) 8.541 29.249 ( -1.259 3.726 -7.604) 8.561 29.770 ( -0.878 -5.148 1.536) 5.443 30.020 ( 10.411 7.933 15.987) 20.662 30.106 ( 8.600 8.346 10.947) 16.231 31.352 ( 5.395 7.692 4.056) 10.233 33.905 ( -19.486 -14.833 -20.169) 31.726 ======================= Grid point 46 (27/90) ======================= q-point: (-0.20 -0.05 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: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.800 ( 11.600 29.017 -12.173) 33.537 3.374 ( 16.421 17.520 -13.438) 27.517 4.003 ( 5.832 -1.228 -3.483) 6.903 4.019 ( -2.341 -1.653 -2.921) 4.092 4.495 ( -3.686 4.298 -9.224) 10.824 4.624 ( 11.743 4.403 -19.884) 23.508 4.804 ( 15.732 7.985 -3.410) 17.969 5.501 ( -0.691 3.872 7.360) 8.346 5.633 ( 4.339 -0.894 5.952) 7.420 5.853 ( -3.330 -8.862 8.161) 12.499 6.575 ( -3.197 2.366 2.629) 4.768 6.818 ( -1.028 -3.941 -4.939) 6.402 8.419 ( 2.228 -1.080 -5.362) 5.906 8.664 ( -2.886 -1.680 2.869) 4.402 9.059 ( 1.621 0.543 -1.929) 2.578 9.353 ( -5.019 -3.997 -3.677) 7.396 9.817 ( -4.471 -3.978 -4.948) 7.765 9.903 ( -8.878 -2.788 -4.046) 10.147 10.304 ( 6.527 8.290 -0.334) 10.556 11.237 ( -11.546 -9.142 3.673) 15.178 14.502 ( 9.449 7.573 6.884) 13.929 14.995 ( -1.990 1.195 2.273) 3.248 15.399 ( -5.124 1.038 8.016) 9.571 15.586 ( 3.202 -2.951 3.579) 5.636 16.235 ( -5.861 -0.067 -4.456) 7.363 16.447 ( 1.348 -4.352 1.414) 4.770 18.880 ( 0.089 1.207 -10.093) 10.165 19.190 ( -1.273 -7.539 -12.479) 14.635 28.607 ( -1.295 -2.713 3.022) 4.262 28.707 ( -2.685 -4.451 6.940) 8.671 29.325 ( 0.658 4.216 -8.672) 9.665 29.619 ( -3.536 -4.268 -4.603) 7.205 30.292 ( 0.794 8.622 15.202) 17.495 30.458 ( 9.437 2.812 21.709) 23.838 31.707 ( 2.052 17.655 -3.451) 18.106 33.215 ( -8.796 -21.262 -20.105) 30.556 ======================= Grid point 47 (28/90) ======================= q-point: (-0.20 -0.05 -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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.497 ( -4.512 4.512 -9.320) 11.295 3.600 ( -1.038 1.038 -8.861) 8.981 3.873 ( -7.944 7.944 -0.304) 11.239 4.119 ( -1.903 1.903 -9.348) 9.728 4.443 ( -4.740 4.740 -6.673) 9.459 4.793 ( 8.049 -8.049 -12.987) 17.270 5.218 ( -1.429 1.429 -4.667) 5.086 5.362 ( 5.454 -5.454 -2.178) 8.015 5.714 ( 1.616 -1.616 13.301) 13.496 5.720 ( 1.806 -1.806 17.337) 17.524 6.536 ( -6.023 6.023 -4.833) 9.793 6.769 ( 4.695 -4.695 -6.029) 8.968 8.513 ( -1.300 1.300 -4.221) 4.604 8.554 ( 0.626 -0.626 -3.900) 3.999 9.163 ( 0.511 -0.511 0.255) 0.767 9.189 ( 1.882 -1.882 0.105) 2.663 9.697 ( -1.548 1.548 -5.565) 5.980 9.742 ( 0.209 -0.209 -6.735) 6.741 10.659 ( -5.711 5.711 3.889) 8.964 10.847 ( 3.103 -3.103 -0.506) 4.418 14.830 ( -0.865 0.865 11.745) 11.809 14.839 ( -0.191 0.191 3.827) 3.837 15.428 ( -2.533 2.533 7.033) 7.893 15.507 ( -0.118 0.118 -0.662) 0.682 16.199 ( -2.452 2.452 -2.198) 4.106 16.395 ( 4.991 -4.991 -3.548) 7.900 18.930 ( -1.551 1.551 -9.281) 9.537 19.060 ( 4.545 -4.545 -11.446) 13.128 28.569 ( -0.305 0.305 5.674) 5.690 28.621 ( 2.068 -2.068 5.881) 6.568 29.442 ( -1.454 1.454 -7.903) 8.166 29.469 ( -0.199 0.199 -7.792) 7.797 30.397 ( -4.523 4.523 18.086) 19.184 30.587 ( 3.756 -3.756 22.092) 22.721 32.012 ( -18.699 18.699 -10.421) 28.423 32.803 ( 17.397 -17.397 -16.221) 29.469 ======================= Grid point 51 (29/90) ======================= 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.000 0.000 -33.915) 33.915 0.731 ( 0.000 0.000 -33.915) 33.915 1.650 ( 0.000 0.000 -76.561) 76.561 3.518 ( 0.000 0.000 -6.805) 6.805 3.921 ( -0.000 -0.000 2.043) 2.043 3.921 ( -0.000 -0.000 2.043) 2.043 4.370 ( 0.000 0.000 -11.475) 11.475 5.372 ( -0.000 -0.000 10.252) 10.252 5.372 ( -0.000 -0.000 10.252) 10.252 6.193 ( 0.000 0.000 -6.924) 6.924 6.193 ( 0.000 0.000 -6.924) 6.924 6.989 ( 0.000 0.000 -2.493) 2.493 8.994 ( -0.000 -0.000 0.284) 0.284 8.994 ( -0.000 -0.000 0.284) 0.284 9.219 ( -0.000 -0.000 9.492) 9.492 9.353 ( 0.000 0.000 -2.014) 2.014 10.142 ( 0.000 0.000 -4.257) 4.257 10.142 ( 0.000 0.000 -4.257) 4.257 10.964 ( -0.000 -0.000 13.676) 13.676 11.998 ( -0.000 -0.000 3.866) 3.866 14.102 ( 0.000 0.000 -1.274) 1.274 14.823 ( 0.000 0.000 -3.572) 3.572 14.823 ( 0.000 0.000 -3.572) 3.572 16.122 ( -0.000 -0.000 15.412) 15.412 16.572 ( -0.000 -0.000 4.257) 4.257 16.572 ( -0.000 -0.000 4.257) 4.257 19.158 ( 0.000 0.000 -12.434) 12.434 19.399 ( 0.000 0.000 -0.747) 0.747 28.819 ( 0.000 0.000 -1.649) 1.649 29.125 ( 0.000 0.000 -4.106) 4.106 29.125 ( 0.000 0.000 -4.106) 4.106 29.201 ( -0.000 -0.000 3.502) 3.502 29.954 ( -0.000 -0.000 3.220) 3.220 29.954 ( -0.000 -0.000 3.220) 3.220 31.255 ( -0.000 -0.000 4.815) 4.815 34.844 ( 0.000 0.000 -0.064) 0.064 ======================= Grid point 52 (30/90) ======================= q-point: (-0.06 -0.06 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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 21.085 21.085 -17.899) 34.779 1.534 ( 27.577 27.577 -15.947) 42.134 2.206 ( 21.466 21.466 -54.850) 62.691 3.733 ( 9.209 9.209 -3.719) 13.544 4.075 ( 6.966 6.966 -0.344) 9.858 4.076 ( 6.594 6.594 2.497) 9.653 4.288 ( -3.612 -3.612 -10.850) 11.992 5.456 ( 3.589 3.589 8.725) 10.095 5.518 ( 4.447 4.447 8.958) 10.946 6.132 ( -2.885 -2.885 -6.210) 7.430 6.695 ( 11.542 11.542 29.143) 33.403 6.947 ( -2.060 -2.060 -2.303) 3.714 8.698 ( -12.980 -12.980 -7.086) 19.677 8.948 ( -1.976 -1.976 2.443) 3.712 9.144 ( -3.326 -3.326 5.119) 6.952 9.345 ( -2.506 -2.506 -11.866) 12.383 9.716 ( -2.057 -2.057 -19.536) 19.751 10.066 ( -3.551 -3.551 -3.709) 6.243 10.525 ( -8.904 -8.904 -6.302) 14.081 11.881 ( -5.501 -5.501 3.645) 8.591 14.134 ( 5.294 5.294 5.490) 9.284 14.864 ( 1.939 1.939 -3.045) 4.098 15.264 ( 8.809 8.809 6.011) 13.833 15.999 ( -5.191 -5.191 12.931) 14.869 16.530 ( -4.963 -4.963 -2.225) 7.363 16.596 ( 0.385 0.385 5.512) 5.539 18.765 ( -9.208 -9.208 -23.256) 26.654 19.109 ( -2.275 -2.275 -12.120) 12.539 28.767 ( -2.019 -2.019 -0.388) 2.882 29.107 ( -2.596 -2.596 6.794) 7.723 29.123 ( -0.055 -0.055 -5.031) 5.031 29.843 ( -4.569 -4.569 0.317) 6.469 30.095 ( 6.348 6.348 4.002) 9.829 30.263 ( 23.627 23.627 45.470) 56.426 31.337 ( 3.723 3.723 3.698) 6.434 33.762 ( -25.754 -25.754 -44.719) 57.674 ======================= Grid point 53 (31/90) ======================= q-point: (-0.06 -0.06 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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 21.839 21.839 -9.176) 32.219 2.699 ( 26.415 26.415 -8.544) 38.321 3.162 ( 22.301 22.301 -30.786) 44.074 4.030 ( -7.530 -7.530 -8.203) 13.442 4.151 ( 8.415 8.415 -1.234) 11.964 4.421 ( 6.961 6.961 0.283) 9.849 4.468 ( 11.302 11.302 -2.461) 16.172 5.613 ( 2.623 2.623 7.346) 8.230 5.735 ( 5.900 5.900 8.039) 11.586 5.963 ( -4.299 -4.299 -3.863) 7.203 6.808 ( -4.608 -4.608 -2.509) 6.983 6.876 ( -2.285 -2.285 23.196) 23.420 8.277 ( -4.845 -4.845 -12.262) 14.046 8.829 ( -4.499 -4.499 5.052) 8.124 9.009 ( -1.282 -1.282 -2.641) 3.203 9.264 ( -0.680 -0.680 -10.137) 10.182 9.859 ( -5.971 -5.971 -3.185) 9.025 9.878 ( 1.735 1.735 -7.253) 7.656 10.209 ( -2.135 -2.135 -2.143) 3.702 11.550 ( -9.961 -9.961 3.004) 14.403 14.468 ( 9.619 9.619 8.775) 16.188 14.984 ( 3.680 3.680 -1.032) 5.305 15.564 ( 5.901 5.901 5.229) 9.848 15.735 ( -6.974 -6.974 8.973) 13.334 16.202 ( -8.463 -8.463 -11.532) 16.621 16.553 ( -2.769 -2.769 5.063) 6.401 18.649 ( 0.757 0.757 -10.294) 10.349 18.982 ( -3.490 -3.490 -10.938) 12.000 28.691 ( -1.165 -1.165 2.358) 2.876 28.960 ( -4.103 -4.103 8.234) 10.073 29.136 ( 0.924 0.924 -6.693) 6.819 29.614 ( -5.781 -5.781 -4.436) 9.301 30.445 ( 9.669 9.669 7.803) 15.744 30.884 ( 8.204 8.204 37.997) 39.729 31.548 ( 6.129 6.129 -1.040) 8.729 32.928 ( -16.331 -16.331 -35.388) 42.257 ======================= Grid point 54 (32/90) ======================= q-point: (-0.06 -0.06 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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.029 ( 16.543 16.543 -9.606) 25.291 3.579 ( -2.392 -2.392 -12.621) 13.067 3.722 ( 9.661 9.661 -1.017) 13.700 3.990 ( 15.134 15.134 -9.453) 23.398 4.251 ( -3.751 -3.751 -7.257) 8.989 4.505 ( -4.698 -4.698 -4.673) 8.123 4.992 ( 12.803 12.803 0.033) 18.106 5.469 ( -9.077 -9.077 2.347) 13.049 5.987 ( 4.763 4.763 10.482) 12.460 5.998 ( 5.492 5.492 12.926) 15.080 6.585 ( -4.915 -4.915 -6.153) 9.282 6.625 ( -7.042 -7.042 3.190) 10.457 8.296 ( 4.669 4.669 -7.928) 10.318 8.566 ( -7.144 -7.144 -2.818) 10.489 9.101 ( 4.883 4.883 1.313) 7.030 9.260 ( -0.666 -0.666 1.264) 1.576 9.616 ( -4.561 -4.561 -5.796) 8.671 9.628 ( -6.527 -6.527 -9.809) 13.469 10.541 ( 12.150 12.150 0.768) 17.199 11.071 ( -12.456 -12.456 2.027) 17.732 14.880 ( 9.280 9.280 10.760) 16.971 15.120 ( 0.486 0.486 7.376) 7.408 15.476 ( -2.987 -2.987 -0.173) 4.228 15.602 ( -5.080 -5.080 0.092) 7.185 16.091 ( 4.773 4.773 -6.478) 9.355 16.359 ( -6.205 -6.205 1.688) 8.936 18.721 ( 2.291 2.291 -7.702) 8.356 18.837 ( -3.218 -3.218 -8.986) 10.073 28.691 ( 1.235 1.235 5.611) 5.876 28.793 ( -3.479 -3.479 7.994) 9.387 29.216 ( 2.982 2.982 -7.968) 9.015 29.384 ( -4.905 -4.905 -7.526) 10.236 30.840 ( 8.072 8.072 18.054) 21.360 31.037 ( -0.708 -0.708 30.063) 30.080 31.854 ( 8.709 8.709 -12.625) 17.637 32.310 ( -13.016 -13.016 -26.056) 31.902 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.07 -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: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( -0.000 18.290 0.000) 18.290 0.801 ( -0.000 37.344 0.000) 37.344 1.350 ( -0.000 62.598 0.000) 62.598 3.574 ( -0.000 11.651 0.000) 11.651 3.999 ( -0.000 5.458 0.000) 5.458 4.032 ( -0.000 8.092 0.000) 8.092 4.215 ( 0.000 -2.374 -0.000) 2.374 5.542 ( -0.000 2.070 0.000) 2.070 5.567 ( -0.000 4.815 0.000) 4.815 6.073 ( 0.000 -1.371 -0.000) 1.371 6.943 ( 0.000 -1.817 -0.000) 1.817 7.920 ( 0.000 -8.271 -0.000) 8.271 7.976 ( 0.000 -0.580 -0.000) 0.580 8.996 ( -0.000 0.025 0.000) 0.025 9.001 ( -0.000 0.236 0.000) 0.236 9.262 ( 0.000 -5.476 -0.000) 5.476 9.352 ( -0.000 1.821 0.000) 1.821 10.100 ( -0.000 0.580 0.000) 0.580 10.465 ( 0.000 -8.750 -0.000) 8.750 11.979 ( 0.000 -5.699 -0.000) 5.699 14.158 ( -0.000 6.581 0.000) 6.581 14.781 ( 0.000 -0.264 -0.000) 0.264 15.402 ( -0.000 7.686 0.000) 7.686 16.202 ( 0.000 -9.454 -0.000) 9.454 16.559 ( 0.000 -5.301 -0.000) 5.301 16.625 ( -0.000 0.589 0.000) 0.589 18.372 ( -0.000 3.492 0.000) 3.492 19.007 ( 0.000 -0.463 -0.000) 0.463 28.781 ( 0.000 -1.747 -0.000) 1.747 29.068 ( 0.000 -1.129 -0.000) 1.129 29.216 ( 0.000 -2.198 -0.000) 2.198 29.966 ( 0.000 -2.388 -0.000) 2.388 30.005 ( -0.000 1.555 0.000) 1.555 31.286 ( -0.000 6.483 0.000) 6.483 31.306 ( 0.000 -0.239 -0.000) 0.239 32.818 ( 0.000 -4.172 -0.000) 4.172 ======================= Grid point 59 (34/90) ======================= q-point: ( 0.07 -0.07 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: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 53.864 8.668 0.000) 54.557 1.725 ( 14.957 29.684 -0.000) 33.240 2.626 ( 2.906 54.024 -0.000) 54.102 3.964 ( 7.490 13.325 -0.000) 15.286 4.073 ( -5.781 -4.944 0.000) 7.607 4.256 ( 6.312 12.299 -0.000) 13.825 4.285 ( 5.463 8.535 -0.000) 10.134 5.629 ( 4.881 1.165 0.000) 5.018 5.745 ( 2.166 9.501 -0.000) 9.745 5.973 ( -5.108 -3.001 -0.000) 5.924 6.858 ( -2.429 -4.182 0.000) 4.836 7.559 ( -9.162 -14.371 0.000) 17.043 7.976 ( 0.401 1.226 -0.000) 1.290 8.963 ( -1.591 0.703 -0.000) 1.739 9.051 ( -5.014 -8.857 0.000) 10.178 9.067 ( 2.669 2.142 -0.000) 3.422 9.578 ( 12.930 0.973 0.000) 12.966 9.995 ( -8.370 -1.448 -0.000) 8.494 10.236 ( -1.094 -9.473 0.000) 9.536 11.747 ( -5.330 -10.710 0.000) 11.963 14.412 ( 5.876 10.576 -0.000) 12.098 14.849 ( 6.153 0.182 0.000) 6.155 15.601 ( -0.877 12.970 -0.000) 13.000 15.911 ( -1.248 -15.498 0.000) 15.548 16.275 ( -11.359 -6.805 -0.000) 13.241 16.655 ( -0.245 -0.949 0.000) 0.980 18.482 ( 1.822 4.049 -0.000) 4.440 18.935 ( -4.262 -1.158 -0.000) 4.416 28.733 ( -0.572 -1.279 0.000) 1.401 29.045 ( 0.729 -1.416 0.000) 1.593 29.128 ( -2.031 -3.942 0.000) 4.435 29.720 ( -8.994 -5.961 -0.000) 10.790 30.263 ( 13.265 4.802 0.000) 14.107 31.390 ( 7.831 -1.702 0.000) 8.014 31.491 ( 1.207 9.965 -0.000) 10.038 32.567 ( -11.425 -6.618 -0.000) 13.203 ======================= Grid point 60 (35/90) ======================= q-point: ( 0.07 -0.07 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: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.585 ( 14.631 21.744 -0.000) 26.209 2.793 ( 48.061 6.136 0.000) 48.452 3.628 ( -0.124 21.498 -0.000) 21.498 3.823 ( -6.491 9.180 -0.000) 11.243 4.229 ( 1.238 -2.859 0.000) 3.115 4.460 ( 5.826 -2.578 0.000) 6.371 4.777 ( 7.754 18.943 -0.000) 20.468 5.723 ( -10.242 -5.622 -0.000) 11.683 5.844 ( 11.427 4.718 0.000) 12.363 6.035 ( 2.928 12.852 -0.000) 13.182 6.650 ( -5.805 -7.676 0.000) 9.624 6.998 ( -12.658 -15.886 0.000) 20.313 8.085 ( 3.138 6.157 -0.000) 6.910 8.715 ( -7.989 -9.296 0.000) 12.257 9.015 ( 2.989 4.016 -0.000) 5.006 9.203 ( 3.811 4.416 -0.000) 5.833 9.646 ( -2.225 -8.510 0.000) 8.796 9.683 ( -7.343 -9.737 0.000) 12.195 10.305 ( 9.554 9.137 -0.000) 13.220 11.326 ( -9.279 -13.986 0.000) 16.784 14.792 ( 10.115 8.159 -0.000) 12.996 15.058 ( 8.774 5.340 0.000) 10.271 15.533 ( -1.036 -17.425 0.000) 17.456 15.862 ( -14.231 -6.164 -0.000) 15.508 15.906 ( 2.007 14.330 -0.000) 14.470 16.538 ( -6.529 -3.421 -0.000) 7.371 18.595 ( 1.520 3.262 -0.000) 3.599 18.808 ( -4.500 -1.557 -0.000) 4.761 28.732 ( 1.081 1.033 -0.000) 1.495 28.978 ( -3.267 -4.498 0.000) 5.559 29.061 ( 2.442 0.272 0.000) 2.457 29.410 ( -7.043 -6.523 0.000) 9.600 30.721 ( 18.798 5.833 0.000) 19.682 31.480 ( 9.483 -9.744 0.000) 13.597 31.701 ( -2.250 10.360 -0.000) 10.602 32.131 ( -18.442 -2.336 -0.000) 18.589 ======================= Grid point 61 (36/90) ======================= q-point: ( 0.07 -0.07 -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: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.239 ( -13.941 -10.717 0.000) 17.584 3.239 ( 10.717 13.941 -0.000) 17.584 3.801 ( -3.038 -31.872 0.000) 32.016 3.801 ( 31.872 3.038 0.000) 32.016 4.350 ( -15.363 -1.497 -0.000) 15.436 4.350 ( 1.497 15.363 -0.000) 15.436 5.308 ( -15.505 -7.178 -0.000) 17.086 5.308 ( 7.178 15.505 -0.000) 17.086 6.280 ( -5.997 -11.298 0.000) 12.791 6.280 ( 11.298 5.997 0.000) 12.791 6.431 ( -10.987 -5.405 0.000) 12.245 6.431 ( 5.405 10.987 0.000) 12.245 8.358 ( -8.710 -6.980 0.000) 11.162 8.358 ( 6.980 8.710 -0.000) 11.162 9.273 ( -6.973 -9.494 0.000) 11.780 9.273 ( 9.494 6.973 0.000) 11.780 9.415 ( -6.314 -5.321 0.000) 8.257 9.415 ( 5.321 6.314 -0.000) 8.257 10.802 ( -10.913 -14.421 0.000) 18.085 10.802 ( 14.421 10.913 0.000) 18.085 15.157 ( 0.307 -12.506 0.000) 12.510 15.157 ( 12.506 -0.307 0.000) 12.510 15.432 ( -10.662 -5.047 0.000) 11.796 15.432 ( 5.047 10.662 0.000) 11.796 16.256 ( -11.615 -3.743 0.000) 12.203 16.256 ( 3.743 11.615 0.000) 12.203 18.693 ( -3.067 -0.890 0.000) 3.193 18.693 ( 0.890 3.067 -0.000) 3.193 28.824 ( -2.598 -2.951 0.000) 3.932 28.824 ( 2.951 2.598 0.000) 3.932 29.176 ( -3.317 -4.670 0.000) 5.728 29.176 ( 4.670 3.317 0.000) 5.728 31.240 ( 4.835 -17.274 0.000) 17.938 31.240 ( 17.274 -4.835 0.000) 17.938 31.841 ( -10.786 9.824 0.000) 14.590 31.841 ( -9.824 10.786 0.000) 14.590 ======================= Grid point 66 (37/90) ======================= q-point: ( 0.21 -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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -0.000 12.334 22.897) 26.008 1.944 ( -0.000 28.834 27.939) 40.150 2.892 ( -0.000 46.129 28.663) 54.309 3.875 ( -0.000 11.344 -1.018) 11.389 4.193 ( -0.000 14.724 1.419) 14.792 4.217 ( -0.000 7.089 0.459) 7.103 4.264 ( -0.000 -2.317 9.249) 9.535 5.494 ( 0.000 5.444 -14.076) 15.092 5.558 ( 0.000 2.597 -2.403) 3.538 6.207 ( -0.000 1.444 9.551) 9.660 6.789 ( 0.000 6.245 -35.044) 35.596 6.908 ( -0.000 -3.850 2.220) 4.444 8.506 ( -0.000 -13.557 9.529) 16.571 8.995 ( 0.000 0.287 -1.036) 1.075 9.051 ( 0.000 -7.549 -4.230) 8.653 9.384 ( -0.000 -10.036 25.115) 27.046 9.457 ( -0.000 4.148 4.563) 6.167 10.151 ( -0.000 0.618 2.823) 2.890 10.277 ( 0.000 -16.486 4.906) 17.201 11.768 ( 0.000 -10.552 -3.295) 11.054 14.250 ( 0.000 10.721 -7.111) 12.865 14.812 ( -0.000 -0.504 3.537) 3.572 15.514 ( -0.000 14.574 -5.630) 15.624 15.861 ( 0.000 -11.881 -9.234) 15.047 16.444 ( 0.000 -9.728 1.506) 9.844 16.598 ( 0.000 1.204 -4.210) 4.379 18.653 ( -0.000 -3.518 15.036) 15.442 19.147 ( -0.000 -0.984 12.954) 12.991 28.757 ( -0.000 -1.823 1.402) 2.300 29.063 ( 0.000 -4.135 -6.943) 8.081 29.078 ( -0.000 -2.107 3.956) 4.482 29.893 ( 0.000 -4.004 0.804) 4.083 30.018 ( 0.000 3.064 -3.327) 4.523 30.596 ( 0.000 21.760 -41.870) 47.187 31.364 ( 0.000 3.396 -3.721) 5.038 33.453 ( -0.000 -21.859 40.671) 46.173 ======================= Grid point 67 (38/90) ======================= q-point: ( 0.21 -0.08 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: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 39.724 10.791 9.409) 42.225 2.620 ( 10.714 22.145 23.180) 33.801 3.800 ( 0.577 35.645 15.191) 38.751 4.037 ( -5.614 -4.502 3.968) 8.218 4.163 ( 5.056 4.118 2.399) 6.948 4.352 ( 3.693 -3.574 1.997) 5.514 4.652 ( 4.611 21.239 0.876) 21.751 5.629 ( 2.496 3.854 -6.560) 8.007 5.660 ( 4.455 2.526 -8.545) 9.962 6.154 ( -8.448 4.297 4.419) 10.458 6.743 ( -2.959 -7.856 -7.464) 11.233 6.846 ( 0.414 -3.718 -12.919) 13.450 8.300 ( -2.896 -0.845 12.557) 12.914 8.812 ( -4.728 -6.971 -3.027) 8.950 9.010 ( 0.070 0.662 1.010) 1.210 9.256 ( 0.268 -1.141 9.611) 9.682 9.647 ( 7.197 -1.153 6.410) 9.706 9.875 ( -4.872 -12.865 4.336) 14.424 10.192 ( 2.055 2.454 0.729) 3.283 11.452 ( -4.923 -14.016 -2.253) 15.026 14.542 ( 4.047 11.314 -7.968) 14.418 14.881 ( 6.913 0.689 1.780) 7.172 15.535 ( -0.312 -14.974 -2.124) 15.127 15.778 ( -3.322 8.840 -9.174) 13.166 16.191 ( -4.362 -5.689 4.650) 8.545 16.597 ( -3.077 0.680 -3.781) 4.923 18.659 ( 0.658 2.129 8.026) 8.329 19.057 ( -5.483 -0.913 12.366) 13.557 28.705 ( -1.648 -0.507 -0.994) 1.991 28.943 ( -2.553 -4.178 -7.144) 8.661 29.074 ( 3.562 -1.681 5.514) 6.777 29.643 ( -7.738 -6.329 4.671) 11.034 30.281 ( 13.472 2.946 -5.810) 14.964 30.964 ( 5.336 6.548 -31.063) 32.191 31.477 ( 3.161 3.229 -5.573) 7.175 33.010 ( -11.926 -7.209 32.859) 35.692 ======================= Grid point 68 (39/90) ======================= q-point: ( 0.21 -0.08 0.37) 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: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.887 ( 35.406 10.055 1.851) 36.852 3.257 ( 16.392 9.514 16.792) 25.321 3.670 ( -10.052 -10.680 7.932) 16.675 3.933 ( -2.975 -22.939 6.242) 23.959 4.379 ( 0.352 12.592 1.812) 12.727 4.515 ( 4.847 5.508 9.032) 11.636 5.165 ( 3.170 17.591 -3.081) 18.138 5.583 ( -10.554 -0.867 -3.491) 11.150 5.911 ( 8.461 6.788 -7.105) 12.967 6.145 ( -3.012 5.506 -14.075) 15.411 6.439 ( -4.072 -11.590 -0.912) 12.319 6.734 ( -4.529 -0.342 4.531) 6.416 8.345 ( 1.364 5.259 7.223) 9.038 8.564 ( -5.719 -5.390 2.153) 8.148 9.108 ( 3.904 4.405 0.108) 5.887 9.265 ( -0.774 -0.643 -1.454) 1.768 9.554 ( -1.282 -6.315 9.204) 11.235 9.610 ( -3.840 -3.987 6.210) 8.319 10.481 ( 12.622 7.376 -1.934) 14.746 11.005 ( -8.124 -14.034 -0.058) 16.216 14.820 ( 6.952 3.264 -5.013) 9.172 15.099 ( 3.701 0.698 -9.684) 10.390 15.276 ( 6.331 -6.890 5.496) 10.852 15.628 ( -7.223 -8.085 -5.400) 12.112 16.221 ( -1.498 9.833 -0.632) 9.967 16.489 ( -8.119 1.198 0.053) 8.207 18.730 ( 0.954 2.224 5.906) 6.382 18.924 ( -5.866 0.903 11.565) 12.999 28.689 ( 0.228 0.377 -5.290) 5.308 28.812 ( -3.091 -1.586 -6.034) 6.963 29.163 ( 5.825 0.735 7.498) 9.523 29.369 ( -4.598 -6.667 7.508) 11.043 30.606 ( 12.180 -0.761 -14.058) 18.616 31.083 ( 5.966 -5.618 -16.655) 18.562 31.586 ( 2.152 0.908 -6.762) 7.154 32.704 ( -14.892 6.543 27.542) 31.987 ======================= Grid point 73 (40/90) ======================= q-point: ( 0.34 -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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -0.000 8.791 22.656) 24.302 3.044 ( -0.000 21.984 24.334) 32.794 3.884 ( 0.000 3.216 -10.989) 11.450 4.070 ( -0.000 9.636 6.555) 11.654 4.394 ( -0.000 -0.786 5.108) 5.168 4.546 ( -0.000 10.299 29.028) 30.801 4.638 ( -0.000 18.571 2.297) 18.712 5.337 ( 0.000 5.042 -9.618) 10.859 5.597 ( -0.000 2.700 1.346) 3.017 6.283 ( 0.000 -2.874 -17.699) 17.931 6.391 ( -0.000 1.662 2.391) 2.912 6.893 ( -0.000 -3.006 4.418) 5.344 8.456 ( 0.000 -1.109 0.469) 1.204 8.864 ( 0.000 -3.200 -0.041) 3.201 8.981 ( 0.000 0.599 -0.971) 1.141 9.454 ( 0.000 -11.074 4.932) 12.122 9.713 ( -0.000 6.315 8.556) 10.634 10.005 ( 0.000 -14.297 1.990) 14.434 10.207 ( -0.000 -0.997 1.872) 2.121 11.440 ( 0.000 -11.833 -3.719) 12.403 14.330 ( 0.000 10.458 -7.048) 12.611 14.898 ( -0.000 -0.644 5.451) 5.488 15.398 ( 0.000 -9.685 -10.780) 14.491 15.684 ( -0.000 6.538 -2.336) 6.943 16.265 ( 0.000 -6.188 -0.206) 6.192 16.512 ( 0.000 1.593 -6.434) 6.629 18.862 ( -0.000 -1.436 10.415) 10.514 19.426 ( -0.000 -0.882 13.949) 13.977 28.741 ( 0.000 -2.616 -0.684) 2.704 28.853 ( 0.000 -1.752 -3.469) 3.886 29.137 ( -0.000 -2.751 6.309) 6.883 29.833 ( 0.000 -5.281 2.249) 5.740 29.996 ( 0.000 3.992 -5.849) 7.081 30.276 ( 0.000 12.251 -24.691) 27.563 31.323 ( 0.000 0.903 -4.509) 4.599 33.735 ( -0.000 -10.502 21.670) 24.081 ======================= Grid point 74 (41/90) ======================= q-point: ( 0.34 -0.09 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: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 30.056 7.756 14.734) 34.360 3.450 ( 4.477 9.882 18.853) 21.752 3.906 ( -3.474 -12.390 -0.782) 12.891 4.014 ( 4.135 -5.562 -2.568) 7.392 4.298 ( 2.603 -5.691 1.439) 6.422 4.857 ( 0.662 12.572 24.990) 27.982 5.038 ( 2.302 14.655 -2.761) 15.089 5.498 ( 1.877 6.990 -9.082) 11.613 5.704 ( 2.467 6.061 -1.168) 6.647 6.056 ( -11.750 -1.112 -12.192) 16.969 6.423 ( 1.373 -6.353 -2.303) 6.896 6.879 ( -0.191 2.487 5.804) 6.317 8.460 ( 0.902 -0.657 0.889) 1.427 8.694 ( -7.086 -1.512 1.579) 7.415 9.077 ( 3.842 2.674 2.469) 5.292 9.288 ( -0.153 -4.305 0.780) 4.378 9.743 ( -1.056 -5.399 6.442) 8.471 9.837 ( -1.581 -0.147 9.562) 9.693 10.235 ( 5.693 1.136 -2.514) 6.326 11.144 ( -4.547 -10.632 0.642) 11.582 14.579 ( 3.262 8.557 -9.813) 13.423 14.914 ( 1.922 -1.637 1.585) 2.981 15.213 ( 3.124 -7.488 -2.598) 8.520 15.620 ( -2.944 -8.334 -3.222) 9.408 16.243 ( -2.442 5.360 -1.864) 6.178 16.540 ( -0.989 1.926 -4.523) 5.014 18.876 ( 0.583 1.454 8.725) 8.864 19.346 ( -5.876 0.576 13.962) 15.159 28.651 ( -3.312 -1.058 -2.612) 4.349 28.777 ( -4.487 0.195 -2.864) 5.327 29.186 ( 7.599 -1.311 7.580) 10.813 29.612 ( -4.392 -7.587 5.586) 10.395 30.164 ( 5.677 2.353 -9.903) 11.655 30.513 ( 5.412 3.408 -21.825) 22.743 31.381 ( 6.298 -2.833 -4.359) 8.167 33.514 ( -10.740 1.622 21.560) 24.141 ======================= Grid point 75 (42/90) ======================= q-point: ( 0.34 -0.09 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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( 12.928 -12.928 7.125) 19.622 3.158 ( 15.335 -15.335 7.638) 22.992 3.845 ( -2.649 2.649 -4.119) 5.567 3.850 ( 5.108 -5.108 24.461) 25.505 4.342 ( 4.104 -4.104 -9.102) 10.795 4.992 ( -0.902 0.902 23.005) 23.041 5.233 ( -2.246 2.246 -7.061) 7.742 5.641 ( -7.069 7.069 -0.778) 10.028 5.860 ( -4.567 4.567 -17.248) 18.418 5.865 ( -5.338 5.338 -7.124) 10.380 6.295 ( 5.106 -5.106 2.489) 7.638 6.920 ( -2.553 2.553 6.082) 7.073 8.458 ( 1.249 -1.249 1.267) 2.174 8.594 ( -1.708 1.708 0.611) 2.491 9.167 ( 0.857 -0.857 -0.378) 1.269 9.251 ( 0.097 -0.097 3.690) 3.692 9.694 ( -2.105 2.105 8.693) 9.189 9.754 ( -1.295 1.295 8.492) 8.687 10.387 ( 6.892 -6.892 -6.463) 11.695 10.924 ( -0.728 0.728 5.911) 6.000 14.768 ( 1.749 -1.749 -14.966) 15.169 14.834 ( -0.099 0.099 2.504) 2.508 15.329 ( 2.165 -2.165 -8.307) 8.853 15.343 ( 6.585 -6.585 7.457) 11.930 16.287 ( -5.413 5.413 -5.311) 9.317 16.549 ( -2.291 2.291 -1.573) 3.602 18.908 ( -0.080 0.080 8.482) 8.483 19.275 ( -5.021 5.021 13.543) 15.292 28.599 ( -1.773 1.773 -3.022) 3.927 28.725 ( -2.658 2.658 -3.709) 5.281 29.333 ( 3.896 -3.896 8.493) 10.123 29.405 ( 3.147 -3.147 7.331) 8.576 30.258 ( 1.627 -1.627 -13.984) 14.172 30.610 ( 3.867 -3.867 -18.265) 19.066 31.424 ( 6.960 -6.960 -3.342) 10.394 33.408 ( -11.177 11.177 20.773) 26.103 ======================= Grid point 81 (43/90) ======================= q-point: ( 0.47 -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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( -0.000 4.963 15.132) 15.925 3.625 ( 0.000 -0.262 -13.747) 13.749 3.740 ( -0.000 1.239 7.315) 7.419 4.038 ( 0.000 -9.349 3.013) 9.822 4.366 ( -0.000 -6.510 7.153) 9.671 4.889 ( 0.000 5.924 -5.786) 8.280 5.322 ( 0.000 7.704 -5.372) 9.392 5.370 ( -0.000 7.816 17.987) 19.612 5.717 ( -0.000 2.994 2.991) 4.232 5.961 ( 0.000 -0.592 -8.443) 8.464 6.365 ( 0.000 -3.543 -0.690) 3.610 6.983 ( -0.000 2.622 3.279) 4.199 8.393 ( 0.000 -1.694 -2.865) 3.329 8.917 ( -0.000 -1.825 2.779) 3.325 8.979 ( 0.000 0.717 -0.723) 1.018 9.290 ( 0.000 -2.368 0.418) 2.405 9.873 ( -0.000 -1.468 3.739) 4.017 10.018 ( -0.000 4.864 5.179) 7.105 10.151 ( 0.000 -4.701 0.210) 4.706 11.221 ( 0.000 -4.734 1.997) 5.138 14.339 ( 0.000 4.370 -7.906) 9.033 14.997 ( -0.000 -0.492 4.616) 4.642 15.099 ( 0.000 -2.962 -3.459) 4.554 15.635 ( 0.000 -8.647 1.262) 8.738 16.231 ( -0.000 3.892 -1.935) 4.346 16.409 ( 0.000 1.208 -5.761) 5.886 19.037 ( -0.000 1.295 6.336) 6.467 19.656 ( -0.000 0.063 8.163) 8.164 28.651 ( 0.000 -0.801 -0.710) 1.071 28.850 ( -0.000 1.809 -0.067) 1.810 29.220 ( -0.000 -2.490 6.655) 7.105 29.749 ( 0.000 -7.401 2.204) 7.722 29.940 ( 0.000 3.502 -6.976) 7.806 30.057 ( 0.000 5.312 -13.477) 14.486 31.213 ( 0.000 -3.856 -2.777) 4.751 33.990 ( -0.000 1.733 11.845) 11.972 ======================= Grid point 82 (44/90) ======================= q-point: (-0.53 -0.10 0.24) 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: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( 24.694 3.573 9.479) 26.692 3.362 ( -1.402 -28.630 3.568) 28.886 3.659 ( 2.521 -0.966 -10.650) 10.987 3.954 ( 5.427 -7.063 -8.511) 12.319 4.307 ( 1.729 -1.387 20.780) 20.898 4.964 ( 1.177 0.436 -12.920) 12.981 5.480 ( 1.779 0.328 11.573) 11.713 5.539 ( 0.885 10.589 -8.214) 13.431 5.779 ( -4.524 1.139 -7.944) 9.213 5.890 ( -5.599 5.754 0.894) 8.078 6.279 ( 1.466 -5.810 1.770) 6.248 7.051 ( -1.018 3.632 2.954) 4.791 8.399 ( 2.890 -0.713 -1.657) 3.407 8.672 ( -8.512 -1.408 -1.137) 8.702 9.101 ( 4.160 -1.633 -1.173) 4.620 9.327 ( 2.543 0.628 6.554) 7.058 9.891 ( -1.601 5.178 4.814) 7.249 10.025 ( -4.841 -1.765 3.907) 6.466 10.132 ( 5.352 -1.419 1.540) 5.747 11.130 ( -3.115 0.193 7.879) 8.475 14.428 ( 2.330 0.641 -11.392) 11.646 14.964 ( -1.743 0.043 5.914) 6.166 15.113 ( 3.145 0.504 -3.004) 4.378 15.402 ( 1.735 -11.630 3.628) 12.306 16.284 ( -3.802 4.483 -3.762) 6.978 16.470 ( 2.010 0.865 -5.303) 5.737 19.078 ( 0.062 1.619 7.187) 7.367 19.619 ( -4.731 2.619 7.780) 9.475 28.643 ( -2.999 3.570 0.761) 4.724 28.781 ( -6.915 2.092 -0.178) 7.227 29.316 ( 9.831 -0.766 6.425) 11.769 29.539 ( -1.011 -9.780 4.589) 10.850 29.999 ( -0.630 2.189 -9.411) 9.683 30.184 ( 4.364 -0.026 -13.116) 13.823 31.186 ( 7.241 -7.093 -3.268) 10.650 33.997 ( -8.972 8.630 13.635) 18.463 ======================= Grid point 86 (45/90) ======================= q-point: ( 0.47 -0.10 -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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.876 ( -15.505 15.505 18.198) 28.495 3.187 ( -19.203 19.203 12.123) 29.740 3.794 ( -5.105 5.105 -4.684) 8.607 4.090 ( -3.793 3.793 -6.185) 8.187 4.615 ( 0.887 -0.887 5.430) 5.573 4.650 ( -8.345 8.345 6.736) 13.589 5.013 ( -8.056 8.056 27.239) 29.525 5.330 ( -1.337 1.337 1.165) 2.221 5.598 ( -3.259 3.259 4.345) 6.334 5.864 ( 9.676 -9.676 -6.017) 14.949 6.489 ( -3.904 3.904 -3.160) 6.361 6.972 ( 3.127 -3.127 3.837) 5.855 8.490 ( 2.572 -2.572 1.615) 3.980 8.564 ( -1.006 1.006 -6.356) 6.513 9.082 ( -0.657 0.657 1.411) 1.689 9.551 ( 5.954 -5.954 1.568) 8.565 9.940 ( -3.227 3.227 -3.409) 5.696 10.003 ( 6.251 -6.251 1.527) 8.971 10.272 ( 0.767 -0.767 -0.709) 1.296 11.334 ( 7.957 -7.957 -6.556) 13.024 14.268 ( -6.131 6.131 0.551) 8.688 15.009 ( 1.540 -1.540 0.027) 2.178 15.277 ( 1.056 -1.056 -9.476) 9.593 15.466 ( -1.897 1.897 0.409) 2.713 16.354 ( 0.282 -0.282 -3.317) 3.341 16.391 ( -0.407 0.407 -0.503) 0.764 19.102 ( 2.324 -2.324 6.373) 7.170 19.479 ( 4.983 -4.983 8.258) 10.856 28.630 ( 4.190 -4.190 -0.208) 5.930 28.668 ( 5.125 -5.125 -4.351) 8.453 29.474 ( -1.757 1.757 6.742) 7.185 29.672 ( -1.169 1.169 -2.769) 3.225 29.916 ( -4.740 4.740 -7.064) 9.738 30.070 ( -3.828 3.828 -5.860) 7.978 31.520 ( -13.804 13.804 -2.620) 19.697 33.833 ( 17.629 -17.629 8.269) 26.266 ======================= Grid point 88 (46/90) ======================= q-point: (-0.39 -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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 0.000 -0.936 -8.765) 8.815 3.272 ( 0.000 -27.216 -12.566) 29.977 3.474 ( -0.000 1.171 1.800) 2.147 3.879 ( 0.000 -12.264 3.864) 12.858 4.620 ( -0.000 5.432 8.061) 9.720 4.665 ( 0.000 -6.886 -12.414) 14.196 5.327 ( 0.000 5.201 -8.530) 9.991 5.422 ( 0.000 -6.813 -14.378) 15.911 5.670 ( 0.000 -4.390 -7.573) 8.753 6.021 ( -0.000 7.807 4.774) 9.151 6.307 ( -0.000 -3.166 2.551) 4.066 7.088 ( -0.000 3.954 -0.577) 3.996 8.362 ( -0.000 1.252 2.389) 2.698 8.832 ( 0.000 -2.124 0.246) 2.138 8.978 ( 0.000 0.785 -0.728) 1.071 9.483 ( -0.000 4.229 11.659) 12.402 9.853 ( 0.000 -7.632 -6.750) 10.189 10.088 ( -0.000 8.575 5.905) 10.412 10.274 ( -0.000 2.274 3.976) 4.580 11.344 ( -0.000 3.918 8.588) 9.440 14.217 ( 0.000 0.063 -6.176) 6.177 15.052 ( -0.000 -0.047 0.831) 0.833 15.115 ( -0.000 2.249 4.414) 4.954 15.445 ( 0.000 -12.659 2.402) 12.885 16.287 ( -0.000 3.225 -0.327) 3.242 16.338 ( 0.000 0.189 -1.829) 1.839 19.183 ( -0.000 4.147 2.240) 4.713 19.755 ( -0.000 1.060 -0.220) 1.083 28.721 ( -0.000 4.490 3.239) 5.537 28.884 ( -0.000 2.740 -1.244) 3.009 29.303 ( -0.000 -1.011 4.330) 4.447 29.616 ( 0.000 -9.162 2.038) 9.386 29.857 ( 0.000 1.487 -5.435) 5.635 29.926 ( 0.000 0.410 -5.273) 5.289 31.073 ( 0.000 -7.122 1.510) 7.281 34.303 ( -0.000 10.457 5.279) 11.714 ======================= Grid point 89 (47/90) ======================= q-point: (-0.39 -0.11 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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( 10.714 -10.714 -13.158) 20.068 2.744 ( 13.288 -13.288 -10.890) 21.720 3.552 ( 1.443 -1.443 2.991) 3.620 3.681 ( 6.600 -6.600 3.314) 9.905 4.582 ( 5.179 -5.179 -16.304) 17.874 4.692 ( -2.023 2.023 11.083) 11.446 5.298 ( 0.847 -0.847 -19.494) 19.531 5.494 ( 1.278 -1.278 -13.179) 13.302 5.546 ( 2.940 -2.940 -9.362) 10.244 6.107 ( -5.856 5.856 4.212) 9.292 6.271 ( 2.060 -2.060 4.260) 5.160 7.135 ( -2.123 2.123 -0.747) 3.094 8.406 ( 0.575 -0.575 4.152) 4.231 8.734 ( -8.149 8.149 1.257) 11.593 9.050 ( 1.484 -1.484 -1.071) 2.356 9.528 ( 2.443 -2.443 15.991) 16.360 9.757 ( 4.282 -4.282 -6.918) 9.194 10.221 ( -4.420 4.420 4.062) 7.455 10.269 ( -1.989 1.989 5.318) 6.016 11.385 ( -3.141 3.141 10.708) 11.593 14.235 ( -0.272 0.272 -6.952) 6.963 15.059 ( 0.349 -0.349 0.003) 0.493 15.143 ( -1.597 1.597 6.818) 7.182 15.266 ( 7.590 -7.590 1.813) 10.886 16.300 ( -1.744 1.744 -0.365) 2.493 16.368 ( 1.074 -1.074 -2.984) 3.348 19.239 ( -1.924 1.924 4.300) 5.088 19.754 ( -2.902 2.902 -0.961) 4.215 28.807 ( -4.739 4.739 3.765) 7.688 28.844 ( -4.877 4.877 -0.357) 6.907 29.411 ( 4.246 -4.246 3.240) 6.823 29.413 ( 5.122 -5.122 3.644) 8.109 29.874 ( -0.839 0.839 -5.770) 5.891 29.946 ( 2.205 -2.205 -7.166) 7.815 31.006 ( 6.351 -6.351 1.208) 9.063 34.415 ( -8.854 8.854 7.537) 14.615 ======================= Grid point 92 (48/90) ======================= q-point: ( 0.61 -0.11 -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: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.322 ( -1.854 27.904 5.072) 28.422 3.594 ( -1.353 6.797 -0.369) 6.940 3.932 ( -15.445 2.464 0.407) 15.646 4.084 ( -1.023 2.243 -0.109) 2.467 4.612 ( 0.805 4.079 -2.687) 4.950 4.858 ( -0.840 1.942 2.883) 3.576 5.236 ( 1.735 -0.827 2.616) 3.246 5.565 ( 4.991 -8.729 -0.517) 10.068 5.621 ( -0.774 -0.915 2.167) 2.476 5.695 ( -0.562 -1.239 0.725) 1.541 6.526 ( -3.515 6.998 -1.503) 7.974 6.968 ( 2.248 -2.436 0.788) 3.407 8.503 ( -1.865 4.866 -0.050) 5.211 8.556 ( -1.704 -2.355 0.230) 2.916 9.154 ( -2.665 -0.898 2.156) 3.544 9.350 ( 7.220 -2.334 -3.437) 8.330 9.870 ( 1.763 -0.640 -1.805) 2.603 9.934 ( 0.743 -8.442 -0.581) 8.495 10.337 ( -2.987 9.678 1.066) 10.185 11.083 ( 3.408 -8.407 -3.009) 9.558 14.407 ( -2.539 7.416 2.238) 8.152 14.948 ( 2.081 -5.630 -0.936) 6.075 15.140 ( -0.588 3.774 -1.443) 4.083 15.514 ( -0.654 -5.578 0.996) 5.704 16.288 ( -1.103 3.642 -2.869) 4.766 16.428 ( 0.166 1.808 1.737) 2.512 19.131 ( 0.967 1.242 -0.099) 1.577 19.497 ( 1.905 -8.800 0.226) 9.006 28.520 ( 2.030 -4.053 -0.853) 4.613 28.575 ( 1.420 -6.474 0.309) 6.635 29.562 ( 0.018 5.232 -0.038) 5.232 29.687 ( -1.780 -1.058 -0.670) 2.176 29.900 ( -1.449 3.087 0.215) 3.417 30.061 ( 0.110 1.982 1.938) 2.774 31.738 ( -8.612 23.531 -1.438) 25.099 33.615 ( 8.571 -21.998 -0.399) 23.612 ======================= Grid point 95 (49/90) ======================= q-point: (-0.26 -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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 0.000 -2.632 -24.475) 24.616 2.311 ( 0.000 -25.940 -22.399) 34.273 3.651 ( -0.000 2.151 7.850) 8.139 3.770 ( -0.000 -7.426 6.032) 9.567 4.174 ( 0.000 -10.403 -14.233) 17.629 4.544 ( 0.000 -7.458 -44.573) 45.192 4.806 ( 0.000 2.913 -5.879) 6.561 5.220 ( 0.000 0.952 -5.707) 5.786 5.347 ( 0.000 -8.887 -6.245) 10.862 6.260 ( -0.000 3.892 3.649) 5.335 6.316 ( -0.000 -1.350 1.904) 2.334 7.113 ( 0.000 2.302 -3.250) 3.983 8.577 ( -0.000 4.062 11.875) 12.550 8.909 ( -0.000 5.540 1.078) 5.643 8.984 ( -0.000 0.869 -0.413) 0.962 9.573 ( 0.000 -5.118 -5.913) 7.821 9.907 ( -0.000 6.945 17.384) 18.720 10.326 ( 0.000 0.979 -2.025) 2.249 10.331 ( -0.000 2.090 4.662) 5.109 11.645 ( -0.000 4.302 9.764) 10.669 14.136 ( 0.000 2.653 -3.748) 4.592 15.022 ( 0.000 0.197 -3.733) 3.738 15.170 ( 0.000 -11.104 -1.523) 11.208 15.373 ( -0.000 1.267 12.940) 13.002 16.354 ( -0.000 -0.362 3.527) 3.546 16.357 ( -0.000 -0.184 4.095) 4.099 19.313 ( -0.000 6.397 -0.313) 6.405 19.686 ( 0.000 1.294 -8.615) 8.712 28.881 ( -0.000 4.185 -1.470) 4.435 28.950 ( -0.000 4.251 3.175) 5.305 29.329 ( 0.000 0.576 -2.190) 2.264 29.455 ( 0.000 -9.712 0.946) 9.758 29.807 ( -0.000 -0.514 0.671) 0.845 29.839 ( 0.000 -2.725 0.089) 2.727 31.018 ( -0.000 -5.405 6.411) 8.385 34.625 ( -0.000 12.686 1.441) 12.768 ======================= Grid point 98 (50/90) ======================= q-point: (-0.26 -0.12 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: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.086 ( 7.553 26.800 -13.995) 31.163 3.575 ( 11.553 9.625 -5.293) 15.941 3.951 ( 10.673 6.278 3.432) 12.849 4.094 ( -4.369 -1.620 -1.064) 4.780 4.599 ( -2.008 4.749 -3.140) 6.037 4.804 ( 5.973 2.880 -2.383) 7.046 5.194 ( 8.410 2.759 -14.638) 17.106 5.353 ( 2.003 3.326 -3.594) 5.290 5.643 ( -0.545 -5.238 -2.122) 5.678 5.692 ( -4.192 -7.356 5.496) 10.094 6.548 ( 0.604 5.728 0.763) 5.810 6.916 ( -1.202 -3.019 -3.908) 5.082 8.491 ( 2.215 0.818 -1.775) 2.954 8.592 ( 0.411 0.233 3.366) 3.399 9.104 ( 2.231 -0.199 -2.354) 3.250 9.394 ( -8.056 -4.406 0.126) 9.183 9.905 ( -2.451 -6.753 -2.916) 7.753 9.915 ( -4.835 -0.681 1.730) 5.180 10.318 ( 4.224 8.184 -0.818) 9.246 11.156 ( -8.204 -8.833 3.814) 12.644 14.407 ( 6.447 7.489 2.169) 10.117 14.959 ( -3.025 -3.633 0.921) 4.816 15.237 ( -2.269 3.297 6.755) 7.852 15.525 ( 2.821 -5.058 2.028) 6.136 16.295 ( -4.412 2.980 -1.730) 5.598 16.425 ( 2.322 -0.480 0.990) 2.569 19.062 ( -1.032 1.127 -6.436) 6.615 19.411 ( -1.443 -8.581 -7.730) 11.639 28.555 ( -2.802 -3.899 2.122) 5.249 28.600 ( -1.263 -5.805 3.005) 6.657 29.490 ( 0.242 4.476 -6.392) 7.807 29.680 ( -0.602 -2.079 -1.337) 2.544 30.003 ( 2.375 5.047 10.054) 11.498 30.144 ( 3.879 2.750 9.324) 10.467 31.749 ( 5.547 22.035 -0.596) 22.730 33.523 ( -9.322 -22.353 -9.308) 25.946 ======================= Grid point 99 (51/90) ======================= q-point: (-0.26 -0.12 -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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.686 ( -4.232 4.232 -8.243) 10.187 3.738 ( -0.825 0.825 -2.842) 3.072 3.876 ( -11.451 11.451 -1.367) 16.251 4.197 ( 2.769 -2.769 0.900) 4.018 4.611 ( -7.819 7.819 -6.896) 13.032 4.887 ( 4.450 -4.450 0.742) 6.336 5.350 ( 2.357 -2.357 7.166) 7.903 5.382 ( 4.301 -4.301 2.682) 6.648 5.531 ( -0.070 0.070 -9.116) 9.117 5.583 ( 2.753 -2.753 -3.225) 5.056 6.627 ( -6.708 6.708 -3.566) 10.135 6.869 ( 4.511 -4.511 -3.225) 7.148 8.571 ( -2.321 2.321 -1.424) 3.578 8.592 ( -1.224 1.224 0.055) 1.732 9.158 ( 0.744 -0.744 0.561) 1.193 9.211 ( 3.719 -3.719 -1.870) 5.582 9.779 ( -0.325 0.325 -2.516) 2.558 9.827 ( 1.231 -1.231 -1.777) 2.488 10.588 ( -7.285 7.285 2.778) 10.671 10.863 ( 5.619 -5.619 -1.146) 8.029 14.640 ( -4.053 4.053 6.117) 8.383 14.804 ( 3.511 -3.511 -0.135) 4.967 15.280 ( -3.802 3.802 5.832) 7.933 15.461 ( 3.939 -3.939 3.678) 6.676 16.283 ( -4.389 4.389 -4.790) 7.841 16.446 ( 2.564 -2.564 -1.071) 3.781 19.101 ( -2.054 2.054 -6.197) 6.844 19.262 ( 5.352 -5.352 -7.014) 10.319 28.480 ( 0.629 -0.629 2.653) 2.799 28.522 ( 2.485 -2.485 3.437) 4.915 29.580 ( -1.342 1.342 -4.870) 5.227 29.608 ( -0.096 0.096 -5.187) 5.189 30.087 ( -3.270 3.270 10.678) 11.637 30.215 ( 2.346 -2.346 12.760) 13.184 32.179 ( -21.069 21.069 -5.478) 30.295 33.056 ( 19.421 -19.421 -7.800) 28.552 ======================= Grid point 103 (52/90) ======================= q-point: (-0.13 -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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 0.000 0.000 -30.544) 30.544 1.412 ( 0.000 0.000 -30.544) 30.544 3.181 ( 0.000 0.000 -67.806) 67.806 3.727 ( 0.000 0.000 -12.793) 12.793 3.844 ( -0.000 -0.000 5.571) 5.571 3.844 ( -0.000 -0.000 5.571) 5.571 4.658 ( 0.000 0.000 -13.905) 13.905 5.202 ( -0.000 -0.000 4.141) 4.141 5.202 ( -0.000 -0.000 4.141) 4.141 6.300 ( 0.000 0.000 -2.609) 2.609 6.300 ( 0.000 0.000 -2.609) 2.609 7.059 ( 0.000 0.000 -3.858) 3.858 8.945 ( -0.000 -0.000 15.686) 15.686 8.990 ( -0.000 -0.000 0.028) 0.028 8.990 ( -0.000 -0.000 0.028) 0.028 9.416 ( 0.000 0.000 -3.905) 3.905 10.251 ( 0.000 0.000 -5.369) 5.369 10.251 ( 0.000 0.000 -5.369) 5.369 10.558 ( -0.000 -0.000 24.177) 24.177 11.879 ( -0.000 -0.000 7.406) 7.406 14.136 ( 0.000 0.000 -1.912) 1.912 14.922 ( 0.000 0.000 -5.380) 5.380 14.922 ( 0.000 0.000 -5.380) 5.380 15.743 ( -0.000 -0.000 18.741) 18.741 16.457 ( -0.000 -0.000 6.034) 6.034 16.457 ( -0.000 -0.000 6.034) 6.034 19.410 ( -0.000 -0.000 0.037) 0.037 19.456 ( 0.000 0.000 -14.175) 14.175 28.869 ( 0.000 0.000 -3.022) 3.022 29.106 ( -0.000 -0.000 5.121) 5.121 29.239 ( 0.000 0.000 -6.060) 6.060 29.239 ( 0.000 0.000 -6.060) 6.060 29.866 ( -0.000 -0.000 4.618) 4.618 29.866 ( -0.000 -0.000 4.618) 4.618 31.118 ( -0.000 -0.000 7.774) 7.774 34.834 ( -0.000 -0.000 1.364) 1.364 ======================= Grid point 105 (53/90) ======================= q-point: (-0.13 -0.12 0.41) 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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 19.121 19.121 -16.741) 31.803 2.925 ( 23.351 23.351 -12.172) 35.196 3.758 ( 8.628 8.628 -14.530) 18.974 4.162 ( -2.902 -2.902 -1.199) 4.275 4.337 ( 13.647 13.647 -23.355) 30.297 4.468 ( 3.672 3.672 -6.133) 8.036 4.547 ( 9.130 9.130 -5.523) 14.043 5.488 ( 4.425 4.425 12.623) 14.090 5.533 ( 3.064 3.064 -0.245) 4.340 5.969 ( -7.237 -7.237 3.017) 10.671 6.578 ( 2.092 2.092 6.753) 7.373 6.882 ( -3.835 -3.835 -4.284) 6.911 8.434 ( -3.922 -3.922 -4.161) 6.934 8.707 ( -1.828 -1.828 6.555) 7.046 9.052 ( -0.340 -0.340 -1.537) 1.610 9.451 ( -4.056 -4.056 -7.125) 9.147 9.939 ( -6.011 -6.011 -3.977) 9.386 9.980 ( 2.968 2.968 -1.092) 4.338 10.264 ( -4.180 -4.180 -1.967) 6.230 11.461 ( -9.283 -9.283 5.323) 14.166 14.311 ( 8.104 8.104 4.948) 12.483 15.005 ( 1.212 1.212 -0.679) 1.844 15.485 ( 4.112 4.112 2.312) 6.259 15.504 ( -3.924 -3.924 11.718) 12.966 16.363 ( -4.434 -4.434 -3.208) 7.043 16.445 ( -1.393 -1.393 4.359) 4.784 18.902 ( -1.999 -1.999 -11.989) 12.318 19.248 ( -4.345 -4.345 -12.882) 14.272 28.648 ( -2.821 -2.821 1.532) 4.274 28.788 ( -4.604 -4.604 7.200) 9.708 29.304 ( 1.533 1.533 -8.664) 8.932 29.686 ( -3.220 -3.220 -1.761) 4.882 30.228 ( 9.257 9.257 23.224) 26.659 30.247 ( 6.341 6.341 9.925) 13.376 31.556 ( 10.316 10.316 0.634) 14.602 33.529 ( -18.727 -18.727 -21.184) 33.914 ======================= Grid point 106 (54/90) ======================= q-point: (-0.13 -0.12 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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.261 ( 16.207 16.207 -11.647) 25.710 3.755 ( 7.650 7.650 -2.117) 11.023 3.868 ( -2.434 -2.434 -12.672) 13.131 4.074 ( 3.975 3.975 0.377) 5.633 4.595 ( -0.091 -0.091 -19.601) 19.601 4.626 ( 0.536 0.536 -5.697) 5.747 5.030 ( 12.518 12.518 -5.961) 18.680 5.451 ( -7.256 -7.256 -1.643) 10.392 5.650 ( 2.881 2.881 17.108) 17.586 5.742 ( -2.509 -2.509 11.491) 12.026 6.625 ( 1.075 1.075 -2.126) 2.614 6.721 ( -3.414 -3.414 -6.352) 7.979 8.448 ( 3.677 3.677 -5.780) 7.775 8.620 ( -3.208 -3.208 -1.673) 4.836 9.086 ( 2.676 2.676 -0.082) 3.785 9.258 ( -4.729 -4.729 -0.782) 6.734 9.737 ( -2.422 -2.422 -4.814) 5.908 9.806 ( -5.523 -5.523 -5.699) 9.669 10.523 ( 11.154 11.154 0.675) 15.789 11.014 ( -11.591 -11.591 3.110) 16.685 14.676 ( 8.449 8.449 7.627) 14.175 14.962 ( -4.296 -4.296 6.791) 9.112 15.430 ( 1.298 1.298 4.569) 4.924 15.536 ( -1.858 -1.858 5.127) 5.762 16.252 ( 0.305 0.305 -7.273) 7.286 16.346 ( -3.021 -3.021 -0.910) 4.368 18.918 ( 2.247 2.247 -9.987) 10.481 19.061 ( -4.238 -4.238 -11.034) 12.557 28.576 ( -0.347 -0.347 4.763) 4.788 28.627 ( -2.713 -2.713 7.102) 8.072 29.397 ( 2.891 2.891 -8.578) 9.502 29.538 ( -3.628 -3.628 -6.451) 8.242 30.457 ( 3.088 3.088 16.935) 17.489 30.474 ( 2.550 2.550 22.642) 22.927 32.088 ( 14.764 14.764 -8.904) 22.699 32.770 ( -17.337 -17.337 -17.405) 30.068 ======================= Grid point 118 (55/90) ======================= q-point: ( 0.14 -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: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -0.000 17.380 0.000) 17.380 1.556 ( -0.000 34.168 0.000) 34.168 2.596 ( -0.000 54.921 0.000) 54.921 3.880 ( -0.000 14.945 0.000) 14.945 4.142 ( 0.000 -4.435 -0.000) 4.435 4.182 ( -0.000 13.157 0.000) 13.157 4.230 ( -0.000 8.839 0.000) 8.839 5.578 ( -0.000 0.815 0.000) 0.815 5.719 ( -0.000 9.606 0.000) 9.606 6.035 ( 0.000 -2.173 -0.000) 2.173 6.884 ( 0.000 -3.810 -0.000) 3.810 7.667 ( 0.000 -15.445 -0.000) 15.445 7.972 ( -0.000 0.826 0.000) 0.826 9.009 ( -0.000 0.527 0.000) 0.527 9.013 ( -0.000 1.869 0.000) 1.869 9.105 ( 0.000 -9.035 -0.000) 9.035 9.404 ( -0.000 3.013 0.000) 3.013 10.120 ( -0.000 1.380 0.000) 1.380 10.215 ( 0.000 -14.350 -0.000) 14.350 11.803 ( 0.000 -10.891 -0.000) 10.891 14.349 ( -0.000 11.154 0.000) 11.154 14.773 ( 0.000 -0.488 -0.000) 0.488 15.626 ( -0.000 13.201 0.000) 13.201 15.922 ( 0.000 -16.435 -0.000) 16.435 16.413 ( 0.000 -8.435 -0.000) 8.435 16.644 ( -0.000 1.178 0.000) 1.178 18.462 ( -0.000 4.647 0.000) 4.647 18.992 ( 0.000 -0.965 -0.000) 0.965 28.741 ( 0.000 -1.741 -0.000) 1.741 29.035 ( 0.000 -2.023 -0.000) 2.023 29.150 ( 0.000 -4.021 -0.000) 4.021 29.879 ( 0.000 -6.013 -0.000) 6.013 30.055 ( -0.000 3.118 0.000) 3.118 31.289 ( 0.000 -1.641 -0.000) 1.641 31.480 ( -0.000 11.699 0.000) 11.699 32.702 ( 0.000 -6.342 -0.000) 6.342 ======================= Grid point 119 (56/90) ======================= q-point: ( 0.14 -0.14 0.29) 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: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 47.746 9.957 0.000) 48.773 2.326 ( 9.205 26.991 -0.000) 28.517 3.612 ( 0.910 35.645 -0.000) 35.657 3.976 ( -6.355 -1.241 -0.000) 6.475 4.170 ( 4.043 5.387 -0.000) 6.735 4.334 ( 4.084 -5.016 0.000) 6.468 4.643 ( 4.855 22.589 -0.000) 23.105 5.656 ( 6.203 2.585 0.000) 6.720 5.910 ( -6.916 -2.791 -0.000) 7.458 5.984 ( 1.979 12.793 -0.000) 12.945 6.747 ( -3.361 -6.402 0.000) 7.231 7.212 ( -7.333 -17.923 0.000) 19.365 8.045 ( 1.042 5.582 -0.000) 5.678 8.851 ( -4.712 -9.617 0.000) 10.709 8.997 ( -0.947 2.300 -0.000) 2.487 9.129 ( 3.218 4.021 -0.000) 5.150 9.571 ( 7.336 -1.288 0.000) 7.449 9.826 ( -5.676 -13.102 0.000) 14.278 10.184 ( 2.479 3.547 -0.000) 4.327 11.477 ( -4.896 -14.735 0.000) 15.527 14.640 ( 4.034 9.837 -0.000) 10.632 14.866 ( 8.439 2.458 0.000) 8.790 15.544 ( -0.230 -18.263 0.000) 18.264 15.912 ( -1.579 15.857 -0.000) 15.935 16.111 ( -8.790 -9.214 0.000) 12.734 16.642 ( -3.205 -0.035 -0.000) 3.206 18.569 ( 0.894 4.184 -0.000) 4.279 18.911 ( -4.610 -1.156 -0.000) 4.753 28.719 ( 0.260 0.020 0.000) 0.261 29.010 ( 1.858 -2.049 0.000) 2.766 29.035 ( -1.634 -4.445 0.000) 4.736 29.579 ( -8.798 -7.678 0.000) 11.677 30.345 ( 15.983 3.273 0.000) 16.314 31.298 ( 7.040 -7.319 0.000) 10.155 31.744 ( -1.533 13.596 -0.000) 13.682 32.453 ( -11.387 -3.688 -0.000) 11.970 ======================= Grid point 120 (57/90) ======================= q-point: ( 0.14 -0.14 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: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( 45.377 5.904 0.000) 45.759 3.015 ( 9.890 18.744 -0.000) 21.193 3.553 ( -11.277 -8.507 -0.000) 14.125 3.861 ( -2.558 -30.760 0.000) 30.866 4.339 ( -0.163 18.716 -0.000) 18.717 4.459 ( 3.387 2.146 0.000) 4.009 5.199 ( 3.365 20.370 -0.000) 20.646 5.627 ( -13.897 -3.170 -0.000) 14.254 5.989 ( 12.895 8.464 0.000) 15.425 6.312 ( 3.528 12.796 -0.000) 13.274 6.447 ( -7.336 -11.991 0.000) 14.057 6.698 ( -10.529 -11.109 0.000) 15.306 8.247 ( 3.480 8.634 -0.000) 9.309 8.536 ( -7.725 -7.226 0.000) 10.578 9.111 ( 5.289 4.827 -0.000) 7.161 9.315 ( 4.163 6.182 -0.000) 7.453 9.410 ( -5.625 -11.431 0.000) 12.741 9.539 ( -4.599 -5.176 0.000) 6.924 10.502 ( 13.060 9.039 0.000) 15.883 11.006 ( -8.192 -16.074 0.000) 18.041 14.888 ( 10.012 1.652 0.000) 10.147 15.176 ( -0.264 -15.654 0.000) 15.657 15.237 ( 10.833 10.717 -0.000) 15.238 15.695 ( -11.309 -9.910 0.000) 15.037 16.220 ( -0.252 14.711 -0.000) 14.714 16.492 ( -9.896 -0.782 -0.000) 9.927 18.672 ( 0.756 4.104 -0.000) 4.173 18.783 ( -4.936 -0.935 -0.000) 5.023 28.766 ( 2.129 2.062 -0.000) 2.964 28.886 ( -2.732 -4.095 0.000) 4.923 29.074 ( 4.813 1.039 0.000) 4.924 29.267 ( -5.263 -7.170 0.000) 8.895 30.789 ( 20.338 1.242 0.000) 20.375 31.174 ( 4.644 -17.547 0.000) 18.151 31.964 ( -4.816 13.841 -0.000) 14.655 32.162 ( -14.936 3.716 -0.000) 15.391 ======================= Grid point 125 (58/90) ======================= q-point: ( 0.28 -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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -0.000 12.865 17.619) 21.816 2.510 ( -0.000 24.804 23.470) 34.148 3.797 ( -0.000 37.635 16.366) 41.040 4.059 ( 0.000 6.380 -5.428) 8.377 4.137 ( -0.000 -6.516 9.169) 11.248 4.317 ( -0.000 -3.360 2.259) 4.049 4.601 ( -0.000 22.893 1.140) 22.922 5.590 ( -0.000 1.692 -0.046) 1.692 5.617 ( 0.000 5.872 -16.208) 17.239 6.263 ( -0.000 3.857 10.154) 10.861 6.789 ( 0.000 -5.304 -29.955) 30.421 6.813 ( -0.000 -4.864 2.755) 5.590 8.336 ( -0.000 -2.605 12.690) 12.954 8.879 ( 0.000 -8.356 -1.242) 8.448 9.007 ( 0.000 0.836 -1.313) 1.557 9.250 ( -0.000 -3.208 12.657) 13.057 9.545 ( -0.000 3.958 6.591) 7.688 9.933 ( 0.000 -15.633 3.562) 16.033 10.173 ( -0.000 1.592 1.148) 1.963 11.504 ( 0.000 -14.218 -2.224) 14.391 14.503 ( 0.000 12.858 -8.332) 15.321 14.799 ( -0.000 -0.644 3.514) 3.572 15.538 ( 0.000 -15.471 -1.963) 15.595 15.817 ( 0.000 9.885 -9.099) 13.435 16.240 ( 0.000 -7.509 2.241) 7.837 16.628 ( 0.000 1.687 -4.189) 4.516 18.652 ( -0.000 2.111 8.247) 8.513 19.122 ( -0.000 -1.249 13.078) 13.138 28.729 ( -0.000 -0.697 0.984) 1.206 28.972 ( 0.000 -4.269 -6.423) 7.712 29.027 ( -0.000 -2.607 3.791) 4.601 29.763 ( 0.000 -8.303 3.880) 9.164 30.098 ( 0.000 4.396 -3.499) 5.619 30.896 ( 0.000 6.759 -30.159) 30.907 31.450 ( 0.000 5.620 -9.679) 11.192 33.141 ( -0.000 -8.712 33.769) 34.874 ======================= Grid point 126 (59/90) ======================= q-point: ( 0.28 -0.15 0.29) 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: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 37.901 9.259 8.808) 39.998 3.038 ( 6.409 16.915 16.937) 24.780 3.843 ( -5.263 -18.564 4.647) 19.847 4.007 ( -4.400 -12.458 7.563) 15.224 4.296 ( 8.174 2.611 -1.475) 8.707 4.424 ( 0.992 17.359 10.085) 20.100 5.118 ( 1.388 21.952 -2.970) 22.195 5.715 ( -2.221 3.006 -10.761) 11.392 5.745 ( 6.139 7.275 -1.966) 9.720 6.258 ( -6.786 4.529 -3.512) 8.882 6.540 ( -4.970 -10.762 -7.905) 14.248 6.774 ( 1.034 -1.934 1.137) 2.470 8.346 ( -0.750 3.876 9.374) 10.172 8.670 ( -4.246 -5.643 0.387) 7.073 9.050 ( 1.706 2.613 0.202) 3.127 9.259 ( 1.069 1.206 1.608) 2.276 9.587 ( -1.623 -6.714 7.164) 9.952 9.660 ( -0.338 -3.871 6.551) 7.617 10.277 ( 6.162 4.505 -1.370) 7.755 11.139 ( -4.425 -15.248 -0.013) 15.877 14.729 ( 1.152 5.043 -3.308) 6.140 14.942 ( 9.174 5.969 -4.276) 11.751 15.211 ( 0.941 -14.548 1.981) 14.712 15.764 ( -4.994 -8.892 -8.883) 13.525 16.260 ( -1.801 10.446 0.491) 10.611 16.622 ( -4.283 1.565 -2.976) 5.445 18.715 ( 0.476 2.830 5.602) 6.294 19.044 ( -4.856 -0.081 13.048) 13.923 28.704 ( -1.410 0.222 -2.300) 2.707 28.870 ( -2.208 -2.465 -5.253) 6.209 29.040 ( 5.403 -1.441 5.690) 7.978 29.478 ( -5.372 -9.361 6.524) 12.611 30.342 ( 11.580 2.939 -6.351) 13.530 30.946 ( 5.287 -7.408 -14.867) 17.431 31.594 ( -1.308 7.511 -18.993) 20.466 32.963 ( -9.053 2.109 30.045) 31.450 ======================= Grid point 127 (60/90) ======================= q-point: ( 0.28 -0.15 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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.033 ( 16.745 -16.745 3.471) 23.934 3.068 ( 15.600 -15.600 0.003) 22.062 3.401 ( 3.154 -3.154 15.419) 16.051 3.745 ( -4.797 4.797 15.164) 16.613 4.476 ( 0.459 -0.459 -3.507) 3.567 4.580 ( 1.446 -1.446 9.974) 10.182 5.440 ( -6.777 6.777 -9.631) 13.587 5.649 ( -7.829 7.829 0.484) 11.083 6.039 ( -2.188 2.188 -8.255) 8.816 6.208 ( 0.269 -0.269 -9.982) 9.990 6.261 ( 0.482 -0.482 -4.339) 4.392 6.764 ( -2.100 2.100 8.690) 9.183 8.415 ( -0.540 0.540 1.896) 2.044 8.527 ( -2.481 2.481 5.232) 6.300 9.181 ( 0.180 -0.180 -1.268) 1.294 9.211 ( 1.213 -1.213 0.182) 1.725 9.526 ( -0.463 0.463 6.782) 6.814 9.561 ( -1.051 1.051 8.768) 8.893 10.531 ( 5.734 -5.734 -6.938) 10.672 10.801 ( 1.867 -1.867 5.901) 6.465 14.825 ( 2.370 -2.370 -1.681) 3.750 14.992 ( 5.024 -5.024 -0.838) 7.155 15.279 ( 2.346 -2.346 -6.079) 6.925 15.473 ( 2.095 -2.095 -4.134) 5.087 16.405 ( -6.425 6.425 -5.308) 10.523 16.552 ( -4.785 4.785 1.314) 6.894 18.761 ( -0.634 0.634 4.332) 4.424 18.976 ( -3.835 3.835 13.445) 14.497 28.693 ( -0.232 0.232 -5.628) 5.637 28.812 ( -1.258 1.258 -3.736) 4.138 29.157 ( 3.805 -3.805 7.189) 8.980 29.244 ( 2.542 -2.542 7.679) 8.479 30.554 ( 4.618 -4.618 -13.474) 14.973 30.873 ( 10.788 -10.788 -3.614) 15.679 31.664 ( -4.898 4.898 -21.462) 22.552 32.886 ( -9.466 9.466 28.365) 31.366 ======================= Grid point 133 (61/90) ======================= q-point: ( 0.41 -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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( -0.000 8.306 19.268) 20.982 3.406 ( -0.000 11.501 21.574) 24.449 3.932 ( 0.000 1.343 -13.699) 13.765 3.964 ( 0.000 -17.673 3.759) 18.068 4.275 ( 0.000 -7.272 3.100) 7.906 4.853 ( -0.000 13.004 27.971) 30.846 5.012 ( -0.000 15.955 -5.524) 16.885 5.474 ( 0.000 8.472 -9.614) 12.814 5.671 ( -0.000 5.539 0.720) 5.585 6.221 ( 0.000 -2.933 -16.172) 16.436 6.381 ( 0.000 -3.086 -0.220) 3.093 6.878 ( -0.000 1.818 6.589) 6.835 8.446 ( 0.000 -1.100 -0.863) 1.398 8.816 ( -0.000 -1.759 6.138) 6.385 9.000 ( 0.000 1.155 -1.287) 1.730 9.285 ( 0.000 -4.298 0.979) 4.408 9.774 ( -0.000 -6.856 5.792) 8.975 9.826 ( -0.000 4.164 10.905) 11.673 10.185 ( 0.000 -1.271 -1.966) 2.341 11.193 ( 0.000 -11.049 0.721) 11.073 14.546 ( 0.000 9.382 -11.129) 14.556 14.884 ( -0.000 -0.646 5.497) 5.535 15.184 ( 0.000 -9.872 -3.302) 10.410 15.653 ( 0.000 -8.676 -4.242) 9.657 16.273 ( -0.000 6.410 -1.518) 6.587 16.547 ( 0.000 1.759 -6.709) 6.935 18.870 ( -0.000 1.489 8.722) 8.848 19.413 ( -0.000 -0.123 14.354) 14.354 28.692 ( 0.000 -1.509 -2.717) 3.108 28.846 ( -0.000 0.740 -0.235) 0.777 29.078 ( -0.000 -2.752 6.263) 6.841 29.673 ( -0.000 -9.784 5.027) 11.000 30.088 ( 0.000 4.592 -6.537) 7.989 30.446 ( 0.000 3.625 -22.399) 22.691 31.321 ( 0.000 -0.411 -7.999) 8.010 33.630 ( -0.000 -0.023 22.325) 22.325 ======================= Grid point 134 (62/90) ======================= q-point: ( 0.41 -0.16 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: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.446 ( 29.330 5.845 12.865) 32.556 3.228 ( -2.316 -31.522 6.736) 32.317 3.734 ( 3.120 1.764 20.773) 21.080 3.934 ( -2.154 -2.078 -6.743) 7.377 4.214 ( 6.275 -4.259 -9.256) 11.966 4.983 ( 0.613 0.052 27.625) 27.631 5.260 ( -0.665 6.753 -13.143) 14.792 5.704 ( -0.400 11.735 -5.377) 12.914 5.885 ( 2.661 9.940 -2.386) 10.563 6.040 ( -9.905 -0.021 -13.927) 17.090 6.268 ( -1.237 -7.665 -0.754) 7.801 6.947 ( -0.164 3.185 6.807) 7.517 8.432 ( 1.219 -1.208 -0.762) 1.878 8.675 ( -5.828 -0.162 1.579) 6.040 9.110 ( 4.641 0.610 0.318) 4.691 9.239 ( 0.369 -2.151 1.742) 2.792 9.723 ( -1.073 3.788 9.658) 10.430 9.840 ( -4.489 0.143 10.839) 11.733 10.219 ( 7.157 -3.190 -6.296) 10.052 10.974 ( -2.582 -5.051 6.913) 8.943 14.706 ( 1.830 3.050 -13.022) 13.499 14.864 ( -0.989 -2.368 2.281) 3.434 15.120 ( 8.530 -1.578 3.459) 9.339 15.396 ( -2.633 -11.030 -4.688) 12.271 16.391 ( -4.049 7.254 -5.542) 9.987 16.580 ( -0.596 1.704 -4.755) 5.086 18.904 ( 0.272 0.918 8.450) 8.504 19.380 ( -4.289 2.621 14.258) 15.118 28.655 ( -2.980 1.679 -1.803) 3.867 28.795 ( -4.044 1.332 -1.479) 4.508 29.164 ( 9.306 -0.822 7.633) 12.064 29.415 ( -1.522 -10.782 6.943) 12.914 30.216 ( 2.375 2.400 -10.324) 10.862 30.493 ( 5.321 -4.569 -14.635) 16.229 31.342 ( 1.536 -0.374 -12.577) 12.676 33.614 ( -7.474 6.702 22.563) 24.695 ======================= Grid point 140 (63/90) ======================= q-point: (-0.46 -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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( -0.000 3.756 11.286) 11.895 3.378 ( 0.000 -28.687 2.922) 28.836 3.618 ( 0.000 -0.303 -13.832) 13.835 3.900 ( 0.000 -7.204 -5.493) 9.059 4.288 ( -0.000 -0.801 20.708) 20.724 4.949 ( 0.000 0.461 -14.484) 14.491 5.461 ( -0.000 0.332 12.634) 12.638 5.525 ( 0.000 10.556 -9.554) 14.238 5.813 ( 0.000 4.965 -6.165) 7.916 5.963 ( 0.000 1.731 -1.356) 2.199 6.269 ( 0.000 -4.927 0.731) 4.981 7.061 ( -0.000 4.012 3.322) 5.208 8.365 ( 0.000 -0.402 -2.095) 2.133 8.826 ( 0.000 -3.979 0.798) 4.058 8.999 ( 0.000 1.224 -1.214) 1.724 9.297 ( -0.000 -0.400 5.561) 5.575 9.939 ( -0.000 6.829 8.383) 10.812 9.997 ( 0.000 -6.208 -6.871) 9.260 10.126 ( -0.000 2.053 9.814) 10.026 11.165 ( -0.000 -0.733 8.218) 8.250 14.403 ( 0.000 1.976 -11.606) 11.773 14.987 ( -0.000 -0.403 4.879) 4.895 15.069 ( -0.000 -0.051 1.050) 1.051 15.388 ( 0.000 -13.071 1.780) 13.192 16.340 ( 0.000 5.256 -4.240) 6.753 16.433 ( 0.000 1.081 -6.541) 6.630 19.077 ( -0.000 1.910 7.395) 7.638 19.673 ( -0.000 1.594 7.996) 8.153 28.676 ( -0.000 3.364 0.749) 3.446 28.894 ( -0.000 2.188 0.480) 2.240 29.170 ( -0.000 -2.103 7.246) 7.545 29.553 ( 0.000 -10.985 4.333) 11.808 30.013 ( 0.000 3.275 -8.376) 8.993 30.122 ( 0.000 0.904 -13.004) 13.036 31.112 ( 0.000 -4.817 -5.654) 7.428 34.095 ( -0.000 7.167 14.474) 16.151 ======================= Grid point 141 (64/90) ======================= q-point: (-0.46 -0.17 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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.749 ( 10.913 -10.913 6.151) 16.614 2.772 ( 11.674 -11.674 7.345) 18.070 3.646 ( 1.139 -1.139 -11.590) 11.701 3.782 ( 7.046 -7.046 -12.156) 15.718 4.293 ( 0.419 -0.419 24.803) 24.810 4.951 ( 1.086 -1.086 -18.507) 18.570 5.452 ( 1.642 -1.642 11.126) 11.366 5.725 ( -3.740 3.740 -14.384) 15.326 5.771 ( -1.676 1.676 -10.773) 11.031 6.033 ( -5.222 5.222 2.008) 7.653 6.187 ( 2.215 -2.215 3.391) 4.617 7.110 ( -1.832 1.832 3.327) 4.217 8.383 ( 1.216 -1.216 -1.005) 1.992 8.715 ( -5.991 5.991 0.233) 8.476 9.077 ( 1.465 -1.465 -1.533) 2.577 9.275 ( 4.485 -4.485 7.883) 10.118 9.905 ( 3.023 -3.023 -6.511) 7.789 10.072 ( -4.157 4.157 9.765) 11.398 10.120 ( -0.836 0.836 8.172) 8.257 11.154 ( -1.434 1.434 11.095) 11.279 14.434 ( -0.339 0.339 -12.117) 12.126 14.971 ( -0.472 0.472 6.263) 6.298 15.130 ( 0.219 -0.219 -3.728) 3.741 15.178 ( 7.643 -7.643 6.004) 12.365 16.373 ( -3.738 3.738 -5.961) 7.967 16.473 ( 0.594 -0.594 -6.310) 6.366 19.100 ( -0.538 0.538 8.398) 8.433 19.682 ( -2.887 2.887 7.677) 8.695 28.743 ( -4.726 4.726 2.168) 7.026 28.838 ( -4.039 4.039 0.709) 5.756 29.295 ( 5.419 -5.419 7.160) 10.488 29.319 ( 6.197 -6.197 5.148) 10.164 30.043 ( -1.850 1.850 -9.669) 10.016 30.150 ( 2.608 -2.608 -11.255) 11.844 31.071 ( 3.569 -3.569 -7.910) 9.383 34.169 ( -6.631 6.631 15.874) 18.437 ======================= Grid point 147 (65/90) ======================= q-point: (-0.32 -0.18 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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 0.000 -0.775 -12.510) 12.534 2.704 ( 0.000 -23.300 -13.178) 26.768 3.506 ( -0.000 1.632 3.159) 3.555 3.637 ( 0.000 -9.588 3.780) 10.306 4.523 ( 0.000 -5.773 -18.401) 19.286 4.712 ( -0.000 3.132 12.481) 12.868 5.301 ( 0.000 -3.686 -21.809) 22.119 5.427 ( 0.000 3.814 -12.983) 13.531 5.551 ( 0.000 -6.157 -12.381) 13.827 6.169 ( -0.000 5.567 4.696) 7.283 6.251 ( -0.000 -1.875 3.722) 4.167 7.158 ( -0.000 2.379 -0.658) 2.469 8.395 ( -0.000 0.944 4.724) 4.817 8.885 ( -0.000 7.102 1.680) 7.298 9.000 ( 0.000 1.110 -1.052) 1.530 9.482 ( -0.000 -4.099 18.646) 19.091 9.710 ( 0.000 -5.429 -6.998) 8.857 10.252 ( -0.000 6.072 5.011) 7.872 10.308 ( -0.000 0.991 4.037) 4.157 11.420 ( -0.000 2.874 11.424) 11.780 14.243 ( 0.000 2.270 -6.852) 7.218 15.051 ( -0.000 -0.038 1.194) 1.195 15.156 ( -0.000 0.181 3.859) 3.863 15.186 ( 0.000 -9.497 4.028) 10.316 16.332 ( 0.000 1.213 -2.008) 2.346 16.342 ( 0.000 0.153 -2.641) 2.645 19.258 ( -0.000 2.534 5.276) 5.853 19.789 ( -0.000 1.939 -0.867) 2.124 28.846 ( -0.000 6.737 3.249) 7.479 28.940 ( -0.000 2.404 -0.691) 2.501 29.283 ( -0.000 -0.734 5.761) 5.808 29.411 ( 0.000 -9.721 3.739) 10.415 29.886 ( 0.000 1.116 -7.376) 7.460 29.914 ( 0.000 -1.139 -7.115) 7.206 30.937 ( 0.000 -5.076 0.359) 5.089 34.514 ( -0.000 8.280 9.033) 12.254 ======================= Grid point 151 (66/90) ======================= q-point: ( 0.68 -0.18 -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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.688 ( -7.636 7.636 6.412) 12.559 3.812 ( -3.019 3.019 -2.821) 5.117 3.951 ( -8.019 8.019 -4.404) 12.165 4.144 ( -0.533 0.533 3.111) 3.201 4.698 ( -3.774 3.774 -1.829) 5.641 4.859 ( 2.005 -2.005 1.453) 3.186 5.219 ( 0.347 -0.347 1.673) 1.744 5.350 ( 7.307 -7.307 -1.601) 10.457 5.643 ( -0.807 0.807 3.249) 3.443 5.675 ( 0.602 -0.602 -1.645) 1.852 6.678 ( -6.226 6.226 -1.070) 8.870 6.895 ( 3.941 -3.941 0.830) 5.635 8.572 ( -2.724 2.724 1.393) 4.096 8.593 ( -2.359 2.359 -1.219) 3.552 9.135 ( -0.120 0.120 1.541) 1.551 9.253 ( 5.682 -5.682 -1.777) 8.230 9.812 ( 1.489 -1.489 -0.727) 2.228 9.846 ( 2.185 -2.185 -0.597) 3.148 10.543 ( -8.488 8.488 1.539) 12.102 10.897 ( 7.955 -7.955 -2.069) 11.438 14.564 ( -6.342 6.342 1.474) 9.089 14.821 ( 5.550 -5.550 -1.027) 7.916 15.224 ( -3.614 3.614 -1.056) 5.218 15.403 ( 4.277 -4.277 1.037) 6.137 16.363 ( -2.865 2.865 -2.192) 4.607 16.439 ( 0.546 -0.546 1.609) 1.785 19.169 ( -2.141 2.141 -0.002) 3.028 19.337 ( 5.414 -5.414 0.125) 7.658 28.459 ( 1.519 -1.519 -0.670) 2.251 28.480 ( 2.400 -2.400 0.499) 3.431 29.631 ( -1.486 1.486 0.517) 2.164 29.673 ( 0.324 -0.324 -0.722) 0.855 29.973 ( -3.052 3.052 -0.371) 4.331 30.065 ( 1.013 -1.013 1.102) 1.807 32.246 ( -21.022 21.022 -1.002) 29.747 33.134 ( 20.253 -20.253 0.314) 28.644 ======================= Grid point 154 (67/90) ======================= 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 0.000 0.000 -25.213) 25.213 2.003 ( 0.000 0.000 -25.213) 25.213 3.687 ( -0.000 -0.000 8.808) 8.808 3.687 ( -0.000 -0.000 8.808) 8.808 4.048 ( 0.000 0.000 -17.548) 17.548 4.452 ( 0.000 0.000 -51.443) 51.443 4.863 ( 0.000 0.000 -3.457) 3.457 5.232 ( 0.000 0.000 -6.969) 6.969 5.232 ( 0.000 0.000 -6.969) 6.969 6.302 ( -0.000 -0.000 2.071) 2.071 6.302 ( -0.000 -0.000 2.071) 2.071 7.138 ( 0.000 0.000 -3.322) 3.322 8.614 ( -0.000 -0.000 14.183) 14.183 8.996 ( 0.000 0.000 -0.566) 0.566 8.996 ( 0.000 0.000 -0.566) 0.566 9.516 ( 0.000 0.000 -5.568) 5.568 9.985 ( -0.000 -0.000 29.149) 29.149 10.337 ( 0.000 0.000 -2.098) 2.098 10.337 ( 0.000 0.000 -2.098) 2.098 11.691 ( -0.000 -0.000 10.302) 10.302 14.185 ( 0.000 0.000 -3.010) 3.010 15.024 ( 0.000 0.000 -3.644) 3.644 15.024 ( 0.000 0.000 -3.644) 3.644 15.391 ( -0.000 -0.000 13.887) 13.887 16.350 ( -0.000 -0.000 3.326) 3.326 16.350 ( -0.000 -0.000 3.326) 3.326 19.384 ( -0.000 -0.000 2.816) 2.816 19.707 ( 0.000 0.000 -8.984) 8.984 28.937 ( 0.000 0.000 -3.172) 3.172 29.002 ( -0.000 -0.000 4.349) 4.349 29.335 ( 0.000 0.000 -1.515) 1.515 29.335 ( 0.000 0.000 -1.515) 1.515 29.803 ( 0.000 0.000 -0.146) 0.146 29.803 ( 0.000 0.000 -0.146) 0.146 30.956 ( -0.000 -0.000 6.650) 6.650 34.770 ( -0.000 -0.000 5.016) 5.016 ======================= Grid point 157 (68/90) ======================= q-point: (-0.19 -0.19 0.62) 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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.501 ( 13.127 13.127 -10.740) 21.448 3.806 ( 5.000 5.000 -2.312) 7.439 4.032 ( 4.711 4.711 3.109) 7.353 4.062 ( -1.140 -1.140 -5.759) 5.980 4.702 ( 3.270 3.270 -1.448) 4.846 4.818 ( -1.067 -1.067 -3.368) 3.691 5.261 ( 3.410 3.410 -2.062) 5.245 5.434 ( 4.726 4.726 -6.814) 9.545 5.449 ( -7.515 -7.515 5.832) 12.122 5.627 ( -2.836 -2.836 -3.426) 5.275 6.671 ( 4.455 4.455 -1.590) 6.497 6.838 ( -3.402 -3.402 -4.440) 6.547 8.534 ( 3.464 3.464 -2.603) 5.548 8.623 ( 0.507 0.507 1.173) 1.375 9.102 ( 1.220 1.220 -1.322) 2.174 9.272 ( -6.402 -6.402 -0.079) 9.054 9.805 ( -2.030 -2.030 -1.647) 3.309 9.858 ( -3.802 -3.802 0.003) 5.377 10.521 ( 9.751 9.751 -0.517) 13.800 10.949 ( -10.042 -10.042 2.900) 14.495 14.572 ( 7.572 7.572 2.381) 10.970 14.857 ( -5.568 -5.568 3.033) 8.438 15.309 ( 2.395 2.395 5.969) 6.863 15.433 ( -2.734 -2.734 3.740) 5.379 16.360 ( 0.642 0.642 -2.681) 2.831 16.390 ( -0.502 -0.502 -2.697) 2.789 19.099 ( 2.137 2.137 -6.451) 7.124 19.258 ( -5.002 -5.002 -7.042) 9.982 28.500 ( -1.663 -1.663 2.375) 3.342 28.508 ( -2.129 -2.129 4.041) 5.039 29.556 ( 2.137 2.137 -6.078) 6.788 29.643 ( -1.755 -1.755 -3.356) 4.174 30.106 ( 3.314 3.314 12.056) 12.935 30.166 ( 0.510 0.510 10.023) 10.049 32.220 ( 18.815 18.815 -3.656) 26.859 33.042 ( -19.655 -19.655 -8.527) 29.074 ======================= Grid point 176 (69/90) ======================= q-point: ( 0.21 -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: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -0.000 15.646 0.000) 15.646 2.225 ( -0.000 29.286 0.000) 29.286 3.602 ( -0.000 37.707 0.000) 37.707 4.049 ( 0.000 -2.345 -0.000) 2.345 4.115 ( -0.000 7.705 0.000) 7.705 4.295 ( 0.000 -5.629 -0.000) 5.629 4.589 ( -0.000 24.291 0.000) 24.291 5.590 ( -0.000 1.623 0.000) 1.623 5.961 ( -0.000 12.950 0.000) 12.950 5.988 ( 0.000 -2.177 -0.000) 2.177 6.784 ( 0.000 -5.582 -0.000) 5.582 7.292 ( 0.000 -19.502 -0.000) 19.502 8.034 ( -0.000 5.359 0.000) 5.359 8.902 ( 0.000 -9.732 -0.000) 9.732 9.024 ( -0.000 0.973 0.000) 0.973 9.081 ( -0.000 4.655 0.000) 4.655 9.469 ( -0.000 2.906 0.000) 2.906 9.893 ( 0.000 -15.528 -0.000) 15.528 10.161 ( -0.000 2.580 0.000) 2.580 11.529 ( 0.000 -14.978 -0.000) 14.978 14.609 ( -0.000 13.048 0.000) 13.048 14.761 ( 0.000 -0.634 -0.000) 0.634 15.546 ( 0.000 -18.436 -0.000) 18.436 15.934 ( -0.000 15.555 0.000) 15.555 16.208 ( 0.000 -11.016 -0.000) 11.016 16.674 ( -0.000 1.671 0.000) 1.671 18.559 ( -0.000 4.574 0.000) 4.574 18.967 ( 0.000 -1.416 -0.000) 1.416 28.717 ( 0.000 -0.379 -0.000) 0.379 28.986 ( 0.000 -2.503 -0.000) 2.503 29.054 ( 0.000 -4.809 -0.000) 4.809 29.711 ( 0.000 -9.905 -0.000) 9.905 30.135 ( -0.000 4.506 0.000) 4.506 31.218 ( 0.000 -5.574 -0.000) 5.574 31.760 ( -0.000 14.451 0.000) 14.451 32.578 ( 0.000 -4.773 -0.000) 4.773 ======================= Grid point 177 (70/90) ======================= q-point: ( 0.21 -0.21 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: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 42.583 9.350 0.000) 43.597 2.844 ( 5.963 21.937 -0.000) 22.733 3.752 ( -6.843 -6.494 0.000) 9.434 3.905 ( -1.594 -29.365 0.000) 29.408 4.323 ( 7.051 3.887 0.000) 8.051 4.349 ( -0.672 20.013 -0.000) 20.024 5.150 ( 1.445 24.512 -0.000) 24.554 5.767 ( 7.753 7.447 -0.000) 10.750 5.863 ( -7.982 -1.439 -0.000) 8.111 6.258 ( 1.770 12.633 -0.000) 12.756 6.585 ( -5.670 -9.174 0.000) 10.785 6.856 ( -4.321 -14.284 0.000) 14.923 8.201 ( 1.195 8.665 -0.000) 8.747 8.668 ( -4.539 -7.383 0.000) 8.667 9.052 ( 0.743 2.858 -0.000) 2.953 9.239 ( 2.937 6.353 -0.000) 6.999 9.500 ( -2.593 -8.109 0.000) 8.513 9.587 ( -0.286 -5.810 0.000) 5.817 10.291 ( 6.405 5.781 -0.000) 8.628 11.140 ( -4.373 -16.921 0.000) 17.477 14.754 ( 2.651 1.480 0.000) 3.036 15.009 ( 9.868 10.297 -0.000) 14.262 15.179 ( -0.022 -15.831 0.000) 15.831 15.885 ( -6.427 -12.063 0.000) 13.668 16.242 ( -1.328 15.019 -0.000) 15.078 16.655 ( -5.386 1.195 -0.000) 5.517 18.660 ( 0.392 4.471 -0.000) 4.488 18.885 ( -4.205 -1.243 -0.000) 4.385 28.734 ( 0.918 1.333 -0.000) 1.618 28.931 ( -1.349 -4.297 0.000) 4.504 28.983 ( 3.306 -1.291 0.000) 3.549 29.392 ( -6.091 -10.052 0.000) 11.754 30.411 ( 14.602 3.211 0.000) 14.951 31.083 ( 3.416 -12.732 0.000) 13.182 32.041 ( -2.514 14.193 -0.000) 14.414 32.422 ( -9.061 0.594 -0.000) 9.080 ======================= Grid point 178 (71/90) ======================= q-point: ( 0.21 -0.21 -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: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.035 ( -4.497 -42.270 0.000) 42.508 3.035 ( 42.270 4.497 0.000) 42.508 3.379 ( -8.776 -3.510 0.000) 9.452 3.379 ( 3.510 8.776 0.000) 9.452 4.508 ( -2.209 -1.168 -0.000) 2.499 4.508 ( 1.168 2.209 0.000) 2.499 5.598 ( -15.385 1.402 0.000) 15.449 5.598 ( -1.402 15.385 0.000) 15.449 6.174 ( -8.200 -11.929 0.000) 14.475 6.174 ( 11.929 8.200 0.000) 14.475 6.544 ( -5.104 -0.841 0.000) 5.172 6.544 ( 0.841 5.104 0.000) 5.172 8.423 ( -6.901 -2.692 -0.000) 7.407 8.423 ( 2.692 6.901 0.000) 7.407 9.213 ( -4.707 -6.901 0.000) 8.353 9.213 ( 6.901 4.707 0.000) 8.353 9.446 ( -5.659 -3.700 0.000) 6.761 9.446 ( 3.700 5.659 -0.000) 6.761 10.672 ( -5.414 -13.538 0.000) 14.580 10.672 ( 13.538 5.414 0.000) 14.580 14.902 ( 1.418 -8.485 0.000) 8.602 14.902 ( 8.485 -1.418 0.000) 8.602 15.458 ( -8.234 -10.606 0.000) 13.427 15.458 ( 10.606 8.234 0.000) 13.427 16.499 ( -10.483 2.046 0.000) 10.681 16.499 ( -2.046 10.483 0.000) 10.681 18.767 ( -3.310 0.857 0.000) 3.419 18.767 ( -0.857 3.310 0.000) 3.419 28.813 ( -0.957 -1.517 0.000) 1.793 28.813 ( 1.517 0.957 0.000) 1.793 29.110 ( -1.466 -6.556 0.000) 6.718 29.110 ( 6.556 1.466 0.000) 6.718 30.797 ( 2.705 -14.820 0.000) 15.065 30.797 ( 14.820 -2.705 0.000) 15.065 32.248 ( -8.813 7.683 0.000) 11.691 32.248 ( -7.683 8.813 0.000) 11.691 ======================= Grid point 184 (72/90) ======================= q-point: ( 0.35 -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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( -0.000 11.308 14.133) 18.101 2.970 ( -0.000 18.486 16.988) 25.106 3.893 ( 0.000 -23.044 3.131) 23.256 4.097 ( -0.000 -8.574 15.079) 17.346 4.159 ( 0.000 3.452 -7.451) 8.212 4.420 ( -0.000 18.452 8.423) 20.284 5.104 ( -0.000 23.911 -2.986) 24.097 5.675 ( -0.000 6.358 -0.552) 6.382 5.731 ( 0.000 5.043 -13.979) 14.861 6.345 ( -0.000 2.709 4.355) 5.129 6.622 ( 0.000 -8.942 -20.182) 22.074 6.728 ( -0.000 -2.239 6.472) 6.848 8.356 ( -0.000 3.095 9.925) 10.396 8.723 ( 0.000 -5.941 1.546) 6.139 9.031 ( 0.000 1.514 -1.563) 2.176 9.241 ( -0.000 1.845 2.748) 3.310 9.613 ( -0.000 2.397 8.275) 8.615 9.647 ( 0.000 -10.791 5.236) 11.994 10.217 ( -0.000 2.418 -1.057) 2.639 11.186 ( 0.000 -15.572 0.045) 15.572 14.770 ( 0.000 12.103 -9.173) 15.187 14.785 ( -0.000 -0.666 3.509) 3.571 15.203 ( 0.000 -15.133 1.132) 15.175 15.819 ( 0.000 -9.157 -9.870) 13.463 16.281 ( -0.000 10.287 0.826) 10.320 16.667 ( 0.000 1.889 -4.200) 4.605 18.710 ( -0.000 2.964 5.531) 6.275 19.100 ( -0.000 -0.655 13.612) 13.628 28.726 ( 0.000 0.355 -0.255) 0.437 28.895 ( 0.000 -2.712 -4.289) 5.075 28.972 ( -0.000 -2.583 3.606) 4.435 29.550 ( -0.000 -11.709 5.989) 13.152 30.199 ( 0.000 5.103 -3.782) 6.352 30.889 ( 0.000 -6.182 -15.760) 16.929 31.610 ( 0.000 8.827 -21.552) 23.289 33.062 ( -0.000 0.500 30.871) 30.875 ======================= Grid point 185 (73/90) ======================= q-point: ( 0.35 -0.22 0.37) 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: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 35.705 6.907 8.156) 37.270 3.137 ( -2.427 -35.519 1.369) 35.628 3.328 ( 2.897 3.511 13.297) 14.055 3.903 ( -7.799 0.175 15.533) 17.381 4.347 ( 9.365 1.881 -3.603) 10.209 4.568 ( -0.511 -2.933 5.703) 6.434 5.521 ( -2.685 14.819 -9.921) 18.034 5.793 ( -3.862 4.706 -3.912) 7.237 5.935 ( 6.959 10.418 -1.493) 12.617 6.309 ( -2.975 -4.176 -4.615) 6.898 6.338 ( -9.203 -2.945 -11.195) 14.788 6.778 ( 1.351 1.465 8.683) 8.909 8.417 ( -0.132 2.248 2.107) 3.084 8.604 ( -3.635 -0.350 4.136) 5.518 9.108 ( 3.170 2.758 -0.478) 4.229 9.248 ( -1.464 -3.448 -2.265) 4.378 9.519 ( -0.333 2.306 9.124) 9.416 9.627 ( -2.496 -0.779 8.396) 8.794 10.346 ( 7.995 1.133 -5.210) 9.610 10.845 ( -2.896 -11.451 4.996) 12.825 14.772 ( 1.227 0.334 1.177) 1.733 14.941 ( 0.852 -9.083 1.008) 9.179 15.112 ( 9.123 6.855 -7.623) 13.723 15.537 ( -4.043 -11.039 -6.806) 13.584 16.489 ( -2.280 9.949 -3.371) 10.749 16.658 ( -4.222 1.810 -2.566) 5.262 18.765 ( 0.069 1.650 3.740) 4.088 19.062 ( -3.588 1.780 14.557) 15.098 28.712 ( -1.675 0.687 -3.401) 3.853 28.844 ( -1.489 -0.065 -2.625) 3.019 29.015 ( 7.089 -1.027 5.760) 9.191 29.263 ( -2.065 -10.488 6.923) 12.735 30.404 ( 8.118 2.788 -6.858) 10.987 30.727 ( 3.145 -11.743 -6.815) 13.937 31.752 ( -3.061 6.783 -26.052) 27.094 33.059 ( -6.246 6.012 29.655) 30.896 ======================= Grid point 191 (74/90) ======================= q-point: ( 0.48 -0.23 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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( -0.000 6.417 16.646) 17.840 3.252 ( 0.000 -30.305 6.691) 31.035 3.704 ( -0.000 0.933 22.746) 22.766 3.946 ( 0.000 0.204 -15.377) 15.378 4.145 ( 0.000 -5.775 -4.767) 7.488 4.977 ( -0.000 -0.302 28.457) 28.459 5.266 ( 0.000 8.136 -15.290) 17.320 5.707 ( 0.000 12.958 -7.617) 15.031 5.842 ( -0.000 9.431 1.023) 9.486 6.167 ( 0.000 -1.856 -14.501) 14.619 6.280 ( 0.000 -5.543 -1.690) 5.795 6.944 ( -0.000 3.542 7.791) 8.559 8.417 ( 0.000 -1.100 -1.975) 2.261 8.770 ( -0.000 -2.020 4.957) 5.353 9.030 ( 0.000 1.719 -1.754) 2.456 9.237 ( 0.000 -2.334 0.581) 2.405 9.742 ( -0.000 3.529 10.040) 10.642 9.885 ( -0.000 1.645 12.321) 12.430 10.139 ( 0.000 -3.436 -6.446) 7.305 11.004 ( -0.000 -6.454 6.999) 9.520 14.693 ( 0.000 4.008 -15.169) 15.690 14.872 ( -0.000 -0.520 5.549) 5.573 15.022 ( -0.000 -4.771 3.628) 5.994 15.426 ( 0.000 -11.146 -5.663) 12.502 16.438 ( 0.000 7.825 -4.486) 9.020 16.583 ( 0.000 1.532 -6.983) 7.149 18.901 ( -0.000 1.088 8.443) 8.513 19.429 ( -0.000 1.697 14.561) 14.660 28.692 ( 0.000 1.759 -2.086) 2.729 28.871 ( -0.000 1.436 1.297) 1.935 29.025 ( -0.000 -2.198 6.169) 6.549 29.435 ( -0.000 -12.443 6.641) 14.104 30.182 ( 0.000 4.144 -7.241) 8.343 30.435 ( 0.000 -3.872 -15.311) 15.793 31.330 ( 0.000 1.382 -15.627) 15.688 33.696 ( -0.000 5.241 23.290) 23.872 ======================= Grid point 192 (75/90) ======================= q-point: (-0.52 -0.23 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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( 12.575 -12.575 11.735) 21.306 2.548 ( 12.901 -12.900 11.651) 21.647 3.744 ( 0.845 -0.845 23.828) 23.858 3.931 ( -1.031 1.031 -12.825) 12.907 4.096 ( 6.153 -6.153 -14.577) 16.976 4.950 ( 1.560 -1.560 31.474) 31.551 5.354 ( -2.759 2.759 -19.095) 19.489 5.894 ( -4.420 4.420 -0.383) 6.263 6.020 ( -0.767 0.767 -9.445) 9.507 6.100 ( -4.891 4.891 -8.222) 10.745 6.158 ( -0.227 0.227 -3.554) 3.568 6.992 ( -0.955 0.955 7.857) 7.972 8.413 ( 0.759 -0.759 -1.417) 1.778 8.708 ( -3.418 3.418 1.381) 5.027 9.115 ( 1.151 -1.151 -2.055) 2.621 9.171 ( 2.881 -2.881 2.566) 4.814 9.834 ( -3.512 3.512 12.108) 13.087 9.854 ( -2.614 2.614 10.697) 11.318 10.116 ( 5.437 -5.437 -7.624) 10.829 10.923 ( 0.522 -0.522 10.751) 10.776 14.725 ( -0.187 0.187 -13.454) 13.456 14.848 ( -0.445 0.445 5.115) 5.154 15.055 ( 6.483 -6.483 3.717) 9.893 15.247 ( 1.616 -1.616 -6.777) 7.152 16.518 ( -4.528 4.528 -7.056) 9.529 16.606 ( -0.664 0.664 -5.759) 5.835 18.913 ( -0.053 0.053 8.546) 8.546 19.442 ( -2.713 2.713 14.586) 15.082 28.719 ( -3.925 3.925 0.091) 5.552 28.831 ( -2.314 2.314 -0.398) 3.297 29.129 ( 5.156 -5.156 8.175) 10.954 29.203 ( 6.039 -6.039 5.733) 10.287 30.254 ( -0.870 0.870 -9.839) 9.916 30.379 ( 4.711 -4.711 -9.505) 11.608 31.354 ( -0.923 0.923 -19.137) 19.182 33.749 ( -5.216 5.216 23.837) 24.953 ======================= Grid point 198 (76/90) ======================= q-point: (-0.38 -0.24 0.24) 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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( -0.000 1.984 8.324) 8.558 2.780 ( 0.000 -24.315 5.684) 24.970 3.615 ( 0.000 0.016 -12.952) 12.952 3.716 ( 0.000 -8.449 -11.253) 14.071 4.288 ( -0.000 0.126 25.592) 25.592 4.937 ( 0.000 -1.036 -20.711) 20.737 5.434 ( -0.000 -1.650 10.937) 11.061 5.722 ( 0.000 7.253 -13.790) 15.581 5.829 ( 0.000 -1.908 -14.772) 14.894 6.075 ( -0.000 6.345 3.885) 7.440 6.181 ( -0.000 -3.039 2.326) 3.827 7.129 ( -0.000 2.179 3.654) 4.255 8.365 ( 0.000 -0.193 -1.021) 1.039 8.832 ( -0.000 5.217 2.965) 6.001 9.028 ( 0.000 1.362 -1.604) 2.105 9.216 ( -0.000 -7.170 6.572) 9.726 9.867 ( 0.000 -5.241 -7.869) 9.454 10.094 ( -0.000 6.402 9.853) 11.750 10.158 ( -0.000 0.855 9.920) 9.956 11.172 ( -0.000 0.814 11.986) 12.013 14.441 ( 0.000 1.924 -12.148) 12.299 14.980 ( -0.000 -0.226 5.045) 5.050 15.060 ( -0.000 -3.306 5.446) 6.370 15.156 ( 0.000 -5.947 -1.594) 6.157 16.428 ( 0.000 2.891 -6.396) 7.019 16.452 ( 0.000 0.643 -7.078) 7.107 19.105 ( -0.000 0.751 8.850) 8.882 19.717 ( -0.000 2.142 7.759) 8.050 28.790 ( -0.000 7.075 1.860) 7.315 28.935 ( -0.000 1.619 1.214) 2.024 29.135 ( -0.000 -1.188 7.512) 7.606 29.305 ( -0.000 -11.940 6.009) 13.367 30.070 ( 0.000 1.983 -9.265) 9.475 30.110 ( 0.000 -1.367 -10.718) 10.804 31.034 ( 0.000 -2.374 -10.096) 10.371 34.243 ( -0.000 5.839 16.821) 17.806 ======================= Grid point 205 (77/90) ======================= 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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 0.000 0.000 -13.798) 13.798 2.434 ( 0.000 0.000 -13.798) 13.798 3.527 ( -0.000 -0.000 4.045) 4.045 3.527 ( -0.000 -0.000 4.045) 4.045 4.456 ( 0.000 0.000 -21.008) 21.008 4.746 ( -0.000 -0.000 14.781) 14.781 5.270 ( 0.000 0.000 -24.341) 24.341 5.470 ( 0.000 0.000 -14.648) 14.648 5.470 ( 0.000 0.000 -14.648) 14.648 6.231 ( -0.000 -0.000 4.139) 4.139 6.231 ( -0.000 -0.000 4.139) 4.139 7.183 ( 0.000 0.000 -0.631) 0.631 8.401 ( -0.000 -0.000 5.624) 5.624 9.014 ( 0.000 0.000 -1.168) 1.168 9.014 ( 0.000 0.000 -1.168) 1.168 9.394 ( -0.000 -0.000 25.167) 25.167 9.648 ( 0.000 0.000 -6.947) 6.947 10.318 ( -0.000 -0.000 4.098) 4.098 10.318 ( -0.000 -0.000 4.098) 4.098 11.452 ( -0.000 -0.000 12.269) 12.269 14.278 ( 0.000 0.000 -6.319) 6.319 15.051 ( -0.000 -0.000 1.322) 1.322 15.051 ( -0.000 -0.000 1.322) 1.322 15.178 ( -0.000 -0.000 6.177) 6.177 16.344 ( 0.000 0.000 -2.930) 2.930 16.344 ( 0.000 0.000 -2.930) 2.930 19.285 ( -0.000 -0.000 6.618) 6.618 19.814 ( 0.000 0.000 -0.967) 0.967 28.932 ( -0.000 -0.000 2.294) 2.294 28.985 ( 0.000 0.000 -0.920) 0.920 29.275 ( -0.000 -0.000 6.190) 6.190 29.275 ( -0.000 -0.000 6.190) 6.190 29.898 ( 0.000 0.000 -7.991) 7.991 29.898 ( 0.000 0.000 -7.991) 7.991 30.881 ( 0.000 0.000 -0.523) 0.523 34.608 ( -0.000 -0.000 10.754) 10.754 ======================= Grid point 235 (78/90) ======================= q-point: ( 0.29 -0.29 0.29) 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: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -0.000 12.933 0.000) 12.933 2.779 ( -0.000 23.198 0.000) 23.198 3.825 ( 0.000 -5.611 -0.000) 5.611 3.923 ( 0.000 -29.151 -0.000) 29.151 4.238 ( -0.000 4.436 0.000) 4.436 4.358 ( -0.000 20.104 0.000) 20.104 5.136 ( -0.000 26.599 0.000) 26.599 5.682 ( -0.000 6.591 0.000) 6.591 5.948 ( 0.000 -1.479 -0.000) 1.479 6.238 ( -0.000 12.773 0.000) 12.773 6.655 ( 0.000 -6.483 -0.000) 6.483 6.894 ( 0.000 -16.924 -0.000) 16.924 8.189 ( -0.000 8.732 0.000) 8.732 8.717 ( 0.000 -7.449 -0.000) 7.449 9.052 ( -0.000 1.729 0.000) 1.729 9.204 ( -0.000 6.828 0.000) 6.828 9.518 ( -0.000 1.656 0.000) 1.656 9.588 ( 0.000 -12.950 -0.000) 12.950 10.229 ( -0.000 3.735 0.000) 3.735 11.186 ( 0.000 -17.194 -0.000) 17.194 14.747 ( 0.000 -0.670 -0.000) 0.670 14.881 ( -0.000 12.448 0.000) 12.448 15.179 ( 0.000 -15.877 -0.000) 15.877 15.954 ( 0.000 -12.899 -0.000) 12.899 16.258 ( -0.000 14.778 0.000) 14.778 16.712 ( -0.000 1.892 0.000) 1.892 18.655 ( -0.000 4.610 0.000) 4.610 18.934 ( 0.000 -1.616 -0.000) 1.616 28.725 ( -0.000 1.055 0.000) 1.055 28.933 ( 0.000 -2.481 -0.000) 2.481 28.959 ( 0.000 -4.029 -0.000) 4.029 29.472 ( 0.000 -12.461 -0.000) 12.461 30.240 ( -0.000 5.270 0.000) 5.270 31.045 ( 0.000 -10.713 -0.000) 10.713 32.068 ( -0.000 14.359 0.000) 14.359 32.520 ( 0.000 -0.637 -0.000) 0.637 ======================= Grid point 236 (79/90) ======================= q-point: ( 0.29 -0.29 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: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 38.962 7.165 0.000) 39.615 3.113 ( -2.531 -38.860 0.000) 38.942 3.251 ( 4.265 12.161 -0.000) 12.887 3.608 ( -7.777 -6.442 0.000) 10.099 4.394 ( 6.814 2.794 0.000) 7.365 4.549 ( -1.461 -0.283 -0.000) 1.488 5.628 ( -2.504 19.358 -0.000) 19.519 5.855 ( -7.495 0.594 -0.000) 7.519 5.940 ( 9.207 9.275 -0.000) 13.069 6.373 ( -9.801 -9.889 0.000) 13.923 6.484 ( 1.697 8.191 -0.000) 8.365 6.652 ( -1.345 -5.678 0.000) 5.835 8.381 ( 0.967 7.860 -0.000) 7.919 8.554 ( -4.462 -3.421 -0.000) 5.623 9.119 ( 2.266 3.497 -0.000) 4.167 9.309 ( -4.157 -7.723 0.000) 8.771 9.382 ( 2.295 6.715 -0.000) 7.097 9.530 ( -1.858 -1.751 0.000) 2.553 10.409 ( 9.171 5.097 0.000) 10.493 10.786 ( -3.767 -16.114 0.000) 16.548 14.762 ( 3.411 -0.106 0.000) 3.412 14.902 ( 0.041 -10.115 0.000) 10.116 15.225 ( 9.260 9.332 -0.000) 13.146 15.620 ( -5.432 -12.670 0.000) 13.785 16.525 ( -1.096 11.507 -0.000) 11.559 16.686 ( -6.129 1.536 -0.000) 6.318 18.756 ( 0.354 4.591 -0.000) 4.605 18.860 ( -3.637 -1.088 -0.000) 3.796 28.770 ( 1.309 1.899 -0.000) 2.307 28.854 ( -1.670 -2.907 0.000) 3.353 28.968 ( 5.500 -0.145 0.000) 5.502 29.170 ( -2.928 -10.490 0.000) 10.891 30.480 ( 11.704 3.186 0.000) 12.129 30.793 ( 0.118 -13.943 0.000) 13.944 32.318 ( -2.436 11.674 -0.000) 11.926 32.461 ( -7.292 2.648 -0.000) 7.758 ======================= Grid point 242 (80/90) ======================= q-point: ( 0.42 -0.29 0.29) 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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( -0.000 8.340 11.970) 14.589 3.160 ( 0.000 -30.794 1.164) 30.816 3.298 ( -0.000 0.734 13.471) 13.491 4.011 ( -0.000 -0.439 20.298) 20.303 4.212 ( 0.000 1.736 -9.133) 9.297 4.576 ( -0.000 -2.836 4.540) 5.353 5.557 ( 0.000 17.509 -10.940) 20.645 5.825 ( -0.000 6.814 0.445) 6.828 5.850 ( 0.000 7.119 -6.002) 9.311 6.339 ( 0.000 -2.551 -4.281) 4.984 6.474 ( 0.000 -4.427 -12.970) 13.704 6.739 ( -0.000 2.272 11.382) 11.607 8.419 ( -0.000 2.309 2.210) 3.196 8.649 ( -0.000 -1.000 4.837) 4.939 9.071 ( 0.000 2.307 -2.047) 3.084 9.261 ( 0.000 -1.950 -2.834) 3.440 9.531 ( -0.000 0.883 9.507) 9.548 9.647 ( -0.000 0.949 9.305) 9.354 10.258 ( 0.000 0.842 -4.537) 4.614 10.878 ( 0.000 -12.772 4.607) 13.577 14.772 ( -0.000 -0.554 3.526) 3.570 14.933 ( 0.000 -9.905 1.792) 10.066 14.996 ( 0.000 8.831 -9.767) 13.167 15.583 ( 0.000 -11.654 -7.688) 13.962 16.513 ( -0.000 10.211 -2.399) 10.489 16.705 ( 0.000 1.660 -4.238) 4.551 18.763 ( -0.000 1.866 3.599) 4.054 19.103 ( -0.000 1.000 14.916) 14.949 28.742 ( 0.000 1.212 -1.774) 2.149 28.863 ( 0.000 -0.412 -1.152) 1.224 28.922 ( -0.000 -2.054 3.440) 4.006 29.290 ( -0.000 -12.439 6.477) 14.025 30.304 ( 0.000 4.659 -4.139) 6.232 30.700 ( 0.000 -10.429 -8.794) 13.642 31.785 ( 0.000 7.242 -27.142) 28.091 33.128 ( -0.000 4.843 30.168) 30.555 ======================= Grid point 243 (81/90) ======================= q-point: ( 0.42 -0.29 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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( 14.922 -14.922 7.653) 22.447 2.337 ( 15.608 -15.608 7.688) 23.373 3.388 ( -0.506 0.506 7.264) 7.299 3.974 ( -5.372 5.372 18.085) 19.616 4.351 ( 4.156 -4.156 -8.643) 10.452 4.426 ( 5.026 -5.026 6.579) 9.685 5.726 ( -6.155 6.155 -14.531) 16.939 5.887 ( -3.260 3.260 0.155) 4.614 6.076 ( 3.254 -3.254 -1.951) 4.998 6.245 ( -6.564 6.564 -3.535) 9.933 6.370 ( -2.520 2.520 -11.212) 11.765 6.791 ( 0.786 -0.786 10.622) 10.680 8.444 ( -0.701 0.701 -1.915) 2.156 8.633 ( -2.195 2.195 5.479) 6.297 9.160 ( 0.727 -0.727 -1.333) 1.683 9.164 ( 0.520 -0.520 -2.521) 2.626 9.599 ( -2.478 2.478 9.216) 9.860 9.627 ( -1.593 1.593 9.606) 9.867 10.298 ( 4.791 -4.791 -9.126) 11.367 10.703 ( 2.380 -2.380 10.154) 10.698 14.767 ( 0.550 -0.550 2.282) 2.411 14.816 ( 2.810 -2.810 3.006) 4.982 15.180 ( 2.209 -2.209 -12.662) 13.042 15.377 ( 2.089 -2.089 -4.374) 5.278 16.647 ( -4.421 4.421 -4.877) 7.929 16.698 ( -2.212 2.212 -2.699) 4.132 18.784 ( -0.362 0.362 2.565) 2.616 19.109 ( -2.209 2.209 15.747) 16.054 28.741 ( -2.194 2.194 -2.204) 3.806 28.855 ( -0.751 0.751 -1.221) 1.618 28.975 ( 4.100 -4.100 5.484) 7.981 29.082 ( 4.802 -4.802 5.621) 8.816 30.437 ( 1.264 -1.264 -7.087) 7.309 30.522 ( 5.290 -5.290 -3.810) 8.396 31.864 ( -3.694 3.694 -28.564) 29.038 33.178 ( -4.516 4.516 30.003) 30.675 ======================= Grid point 250 (82/90) ======================= q-point: (-0.45 -0.30 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: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( -0.000 3.492 15.024) 15.424 2.576 ( 0.000 -28.343 11.293) 30.510 3.731 ( -0.000 0.472 23.358) 23.363 3.946 ( 0.000 -0.091 -16.263) 16.263 4.017 ( 0.000 -5.872 -13.365) 14.598 4.935 ( -0.000 -2.018 32.345) 32.408 5.383 ( 0.000 3.542 -21.343) 21.635 5.940 ( 0.000 6.878 -5.315) 8.692 5.979 ( -0.000 2.340 2.582) 3.485 6.171 ( 0.000 2.572 -14.057) 14.291 6.196 ( 0.000 -1.070 -4.855) 4.972 6.998 ( -0.000 1.375 8.782) 8.889 8.403 ( 0.000 -0.403 -2.132) 2.170 8.767 ( -0.000 1.949 3.753) 4.229 9.068 ( 0.000 1.717 -2.268) 2.845 9.157 ( 0.000 -4.733 0.113) 4.734 9.856 ( -0.000 5.417 12.159) 13.311 9.907 ( -0.000 0.707 12.217) 12.237 10.047 ( 0.000 -4.627 -8.238) 9.449 10.922 ( -0.000 -1.774 11.606) 11.741 14.735 ( 0.000 1.571 -13.588) 13.679 14.863 ( -0.000 -0.289 5.593) 5.600 14.949 ( -0.000 -4.263 2.938) 5.177 15.246 ( 0.000 -4.731 -6.258) 7.845 16.571 ( 0.000 4.465 -6.524) 7.906 16.609 ( 0.000 0.898 -7.187) 7.243 18.913 ( -0.000 0.145 8.584) 8.585 19.474 ( -0.000 2.085 14.758) 14.905 28.770 ( -0.000 5.638 -0.018) 5.638 28.898 ( -0.000 1.017 1.936) 2.187 28.989 ( -0.000 -1.214 6.088) 6.208 29.172 ( -0.000 -12.009 6.326) 13.573 30.253 ( 0.000 2.488 -7.801) 8.188 30.334 ( 0.000 -4.583 -9.818) 10.835 31.365 ( 0.000 1.537 -21.125) 21.181 33.807 ( -0.000 4.459 24.400) 24.804 ======================= Grid point 257 (83/90) ======================= 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( -0.000 -0.000 7.183) 7.183 2.499 ( -0.000 -0.000 7.183) 7.183 3.616 ( 0.000 0.000 -12.363) 12.363 3.616 ( 0.000 0.000 -12.363) 12.363 4.289 ( -0.000 -0.000 26.536) 26.536 4.923 ( 0.000 0.000 -23.167) 23.167 5.415 ( -0.000 -0.000 10.567) 10.567 5.802 ( 0.000 0.000 -15.526) 15.526 5.802 ( 0.000 0.000 -15.526) 15.526 6.149 ( -0.000 -0.000 2.980) 2.980 6.149 ( -0.000 -0.000 2.980) 2.980 7.151 ( -0.000 -0.000 3.938) 3.938 8.359 ( 0.000 0.000 -0.745) 0.745 8.989 ( -0.000 -0.000 12.908) 12.908 9.045 ( 0.000 0.000 -1.752) 1.752 9.045 ( 0.000 0.000 -1.752) 1.752 9.807 ( 0.000 0.000 -8.053) 8.053 10.166 ( -0.000 -0.000 10.054) 10.054 10.166 ( -0.000 -0.000 10.054) 10.054 11.182 ( -0.000 -0.000 13.121) 13.121 14.469 ( 0.000 0.000 -12.085) 12.085 14.978 ( -0.000 -0.000 5.102) 5.102 14.978 ( -0.000 -0.000 5.102) 5.102 15.129 ( 0.000 0.000 -1.238) 1.238 16.459 ( 0.000 0.000 -7.269) 7.269 16.459 ( 0.000 0.000 -7.269) 7.269 19.112 ( -0.000 -0.000 9.419) 9.419 19.743 ( -0.000 -0.000 7.764) 7.764 28.903 ( -0.000 -0.000 0.653) 0.653 28.969 ( -0.000 -0.000 2.188) 2.188 29.122 ( -0.000 -0.000 7.588) 7.588 29.122 ( -0.000 -0.000 7.588) 7.588 30.091 ( 0.000 0.000 -9.578) 9.578 30.091 ( 0.000 0.000 -9.578) 9.578 31.011 ( 0.000 0.000 -12.086) 12.086 34.308 ( -0.000 -0.000 17.805) 17.805 ======================= Grid point 295 (84/90) ======================= q-point: ( 0.36 -0.36 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: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( -0.000 9.255 0.000) 9.255 3.138 ( 0.000 -32.493 -0.000) 32.493 3.207 ( -0.000 6.895 0.000) 6.895 3.692 ( 0.000 -6.136 -0.000) 6.136 4.311 ( -0.000 2.605 0.000) 2.605 4.565 ( 0.000 -0.063 -0.000) 0.063 5.676 ( -0.000 24.165 0.000) 24.165 5.821 ( -0.000 5.744 0.000) 5.744 5.928 ( 0.000 -0.434 -0.000) 0.434 6.467 ( -0.000 8.214 0.000) 8.214 6.521 ( 0.000 -6.030 -0.000) 6.030 6.629 ( 0.000 -7.978 -0.000) 7.978 8.372 ( -0.000 8.037 0.000) 8.037 8.602 ( 0.000 -3.444 -0.000) 3.444 9.099 ( -0.000 2.755 0.000) 2.755 9.356 ( -0.000 7.231 0.000) 7.231 9.362 ( 0.000 -8.412 -0.000) 8.412 9.539 ( -0.000 0.417 0.000) 0.417 10.310 ( -0.000 3.789 0.000) 3.789 10.826 ( 0.000 -16.456 -0.000) 16.456 14.734 ( 0.000 -0.568 -0.000) 0.568 14.901 ( 0.000 -10.153 -0.000) 10.153 15.117 ( -0.000 9.719 0.000) 9.719 15.678 ( 0.000 -12.927 -0.000) 12.927 16.537 ( -0.000 11.392 0.000) 11.392 16.751 ( -0.000 1.674 0.000) 1.674 18.752 ( -0.000 4.502 0.000) 4.502 18.902 ( 0.000 -1.412 -0.000) 1.412 28.756 ( -0.000 1.782 0.000) 1.782 28.885 ( 0.000 -1.974 -0.000) 1.974 28.894 ( 0.000 -2.026 -0.000) 2.026 29.207 ( 0.000 -12.169 -0.000) 12.169 30.349 ( -0.000 4.843 0.000) 4.843 30.792 ( 0.000 -12.505 -0.000) 12.505 32.345 ( -0.000 11.535 0.000) 11.535 32.540 ( -0.000 2.027 0.000) 2.027 ======================= Grid point 296 (85/90) ======================= q-point: ( 0.36 -0.36 -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: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( -3.856 -36.868 0.000) 37.069 2.245 ( 36.868 3.856 0.000) 37.069 3.499 ( -4.263 0.342 0.000) 4.276 3.499 ( -0.342 4.263 0.000) 4.276 4.439 ( -1.454 -7.103 0.000) 7.250 4.439 ( 7.103 1.454 0.000) 7.250 5.882 ( -4.870 2.105 -0.000) 5.306 5.882 ( -2.105 4.870 -0.000) 5.306 6.200 ( -12.452 -4.409 0.000) 13.209 6.200 ( 4.409 12.452 -0.000) 13.209 6.579 ( 0.592 -0.880 0.000) 1.060 6.579 ( 0.880 -0.592 0.000) 1.060 8.514 ( -3.141 0.649 0.000) 3.208 8.514 ( -0.649 3.141 0.000) 3.208 9.194 ( -3.293 -3.234 0.000) 4.616 9.194 ( 3.234 3.293 0.000) 4.616 9.499 ( -3.813 -0.885 -0.000) 3.914 9.499 ( 0.885 3.813 -0.000) 3.914 10.495 ( -0.070 -7.735 0.000) 7.736 10.495 ( 7.735 0.070 0.000) 7.736 14.758 ( 0.569 -3.352 0.000) 3.400 14.758 ( 3.352 -0.569 0.000) 3.400 15.381 ( -4.022 -7.885 0.000) 8.851 15.381 ( 7.885 4.022 0.000) 8.851 16.713 ( -5.937 1.265 -0.000) 6.070 16.713 ( -1.265 5.937 0.000) 6.070 18.842 ( -1.715 0.852 0.000) 1.915 18.842 ( -0.852 1.715 0.000) 1.915 28.810 ( -0.903 -0.302 0.000) 0.952 28.810 ( 0.302 0.903 0.000) 0.952 28.975 ( 0.518 -6.310 0.000) 6.331 28.975 ( 6.310 -0.518 0.000) 6.331 30.537 ( -1.690 -9.027 0.000) 9.184 30.537 ( 9.027 1.690 0.000) 9.184 32.514 ( -4.478 4.159 0.000) 6.112 32.514 ( -4.159 4.478 0.000) 6.112 ======================= Grid point 303 (86/90) ======================= q-point: ( 0.49 -0.37 0.37) 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: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( -0.000 4.415 10.803) 11.670 2.368 ( 0.000 -33.709 7.498) 34.533 3.387 ( -0.000 1.909 6.612) 6.882 4.062 ( -0.000 4.529 23.234) 23.671 4.237 ( 0.000 0.711 -10.355) 10.379 4.406 ( 0.000 -10.419 1.819) 10.577 5.802 ( 0.000 7.389 -16.254) 17.855 5.928 ( -0.000 2.774 1.857) 3.338 5.992 ( 0.000 2.392 -2.869) 3.736 6.333 ( 0.000 4.380 -6.051) 7.470 6.429 ( 0.000 -0.515 -9.333) 9.347 6.766 ( -0.000 -0.348 12.705) 12.710 8.451 ( 0.000 0.954 -2.624) 2.792 8.662 ( -0.000 1.511 5.892) 6.082 9.123 ( 0.000 2.296 -2.778) 3.604 9.189 ( 0.000 -3.343 -2.751) 4.329 9.613 ( -0.000 4.443 10.030) 10.969 9.660 ( -0.000 0.421 9.968) 9.976 10.232 ( 0.000 -3.100 -8.950) 9.472 10.688 ( -0.000 -4.980 10.446) 11.572 14.763 ( -0.000 -0.316 3.552) 3.566 14.792 ( -0.000 -3.641 2.930) 4.674 15.123 ( 0.000 2.509 -12.817) 13.060 15.379 ( 0.000 -6.369 -5.338) 8.310 16.683 ( 0.000 5.679 -3.837) 6.854 16.733 ( 0.000 0.978 -4.277) 4.387 18.787 ( -0.000 0.499 2.250) 2.305 19.135 ( -0.000 1.646 16.092) 16.176 28.785 ( -0.000 3.102 -1.031) 3.269 28.867 ( -0.000 0.470 0.619) 0.777 28.888 ( -0.000 -1.133 3.327) 3.515 29.050 ( -0.000 -9.970 5.022) 11.164 30.385 ( 0.000 2.823 -4.452) 5.271 30.500 ( 0.000 -7.559 -5.615) 9.417 31.903 ( 0.000 3.875 -29.236) 29.491 33.228 ( -0.000 3.951 30.213) 30.470 ======================= Grid point 310 (87/90) ======================= q-point: (-0.38 -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: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( -0.000 -0.000 14.479) 14.479 2.244 ( -0.000 -0.000 14.479) 14.479 3.733 ( -0.000 -0.000 23.648) 23.648 3.945 ( 0.000 0.000 -16.520) 16.520 3.945 ( 0.000 0.000 -16.520) 16.520 4.914 ( -0.000 -0.000 33.538) 33.538 5.421 ( 0.000 0.000 -23.878) 23.878 5.989 ( 0.000 0.000 -0.023) 0.023 5.989 ( 0.000 0.000 -0.023) 0.023 6.213 ( 0.000 0.000 -10.683) 10.683 6.213 ( 0.000 0.000 -10.683) 10.683 7.009 ( -0.000 -0.000 9.633) 9.633 8.398 ( 0.000 0.000 -2.496) 2.496 8.807 ( -0.000 -0.000 6.126) 6.126 9.089 ( 0.000 0.000 -2.512) 2.512 9.089 ( 0.000 0.000 -2.512) 2.512 9.918 ( -0.000 -0.000 12.759) 12.759 9.918 ( -0.000 -0.000 12.759) 12.759 9.986 ( 0.000 0.000 -8.980) 8.980 10.907 ( -0.000 -0.000 12.911) 12.911 14.780 ( 0.000 0.000 -16.791) 16.791 14.860 ( -0.000 -0.000 5.610) 5.610 14.860 ( -0.000 -0.000 5.610) 5.610 15.210 ( 0.000 0.000 -5.736) 5.736 16.619 ( 0.000 0.000 -7.263) 7.263 16.619 ( 0.000 0.000 -7.263) 7.263 18.913 ( -0.000 -0.000 8.642) 8.642 19.499 ( -0.000 -0.000 14.878) 14.878 28.895 ( -0.000 -0.000 0.289) 0.289 28.913 ( -0.000 -0.000 2.650) 2.650 28.976 ( -0.000 -0.000 6.058) 6.058 28.976 ( -0.000 -0.000 6.058) 6.058 30.280 ( 0.000 0.000 -8.018) 8.018 30.280 ( 0.000 0.000 -8.018) 8.018 31.383 ( 0.000 0.000 -22.808) 22.808 33.858 ( -0.000 -0.000 24.896) 24.896 ======================= Grid point 357 (88/90) ======================= q-point: ( 0.43 -0.43 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: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -0.000 4.827 0.000) 4.827 2.286 ( 0.000 -36.202 -0.000) 36.202 3.459 ( -0.000 8.502 0.000) 8.502 3.587 ( 0.000 -3.523 -0.000) 3.523 4.351 ( -0.000 1.233 0.000) 1.233 4.455 ( 0.000 -7.294 -0.000) 7.294 5.907 ( -0.000 2.482 0.000) 2.482 5.927 ( -0.000 0.264 0.000) 0.264 6.126 ( -0.000 18.017 0.000) 18.017 6.414 ( 0.000 -3.865 -0.000) 3.865 6.532 ( 0.000 -2.202 -0.000) 2.202 6.560 ( -0.000 0.290 0.000) 0.290 8.508 ( -0.000 4.630 0.000) 4.630 8.563 ( 0.000 -0.681 -0.000) 0.681 9.162 ( -0.000 2.869 0.000) 2.869 9.235 ( 0.000 -3.767 -0.000) 3.767 9.488 ( -0.000 4.758 0.000) 4.758 9.541 ( 0.000 -0.077 -0.000) 0.077 10.377 ( -0.000 2.357 0.000) 2.357 10.527 ( 0.000 -11.057 -0.000) 11.057 14.724 ( 0.000 -0.329 -0.000) 0.329 14.756 ( 0.000 -3.847 -0.000) 3.847 15.278 ( -0.000 5.332 0.000) 5.332 15.438 ( 0.000 -9.087 -0.000) 9.087 16.724 ( -0.000 6.165 0.000) 6.165 16.779 ( -0.000 0.989 0.000) 0.989 18.835 ( -0.000 3.043 0.000) 3.043 18.878 ( 0.000 -0.818 -0.000) 0.818 28.796 ( -0.000 2.046 0.000) 2.046 28.853 ( 0.000 -1.089 -0.000) 1.089 28.872 ( 0.000 -0.282 -0.000) 0.282 28.985 ( 0.000 -8.447 -0.000) 8.447 30.433 ( -0.000 2.948 0.000) 2.948 30.560 ( 0.000 -8.582 -0.000) 8.582 32.537 ( -0.000 6.434 0.000) 6.434 32.585 ( -0.000 1.857 0.000) 1.857 ======================= Grid point 364 (89/90) ======================= 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( -0.000 -0.000 10.437) 10.437 1.967 ( -0.000 -0.000 10.437) 10.437 3.402 ( -0.000 -0.000 5.597) 5.597 4.154 ( -0.000 -0.000 35.406) 35.406 4.244 ( 0.000 0.000 -10.803) 10.803 4.244 ( 0.000 0.000 -10.803) 10.803 5.916 ( 0.000 0.000 -22.883) 22.883 5.953 ( -0.000 -0.000 1.859) 1.859 5.953 ( -0.000 -0.000 1.859) 1.859 6.427 ( 0.000 0.000 -7.767) 7.767 6.427 ( 0.000 0.000 -7.767) 7.767 6.746 ( -0.000 -0.000 15.349) 15.349 8.461 ( 0.000 0.000 -3.680) 3.680 8.683 ( -0.000 -0.000 6.054) 6.054 9.151 ( 0.000 0.000 -3.210) 3.210 9.151 ( 0.000 0.000 -3.210) 3.210 9.665 ( -0.000 -0.000 10.316) 10.316 9.665 ( -0.000 -0.000 10.316) 10.316 10.185 ( 0.000 0.000 -9.880) 9.880 10.644 ( -0.000 -0.000 12.005) 12.005 14.760 ( -0.000 -0.000 3.564) 3.564 14.760 ( -0.000 -0.000 3.564) 3.564 15.126 ( 0.000 0.000 -14.513) 14.513 15.328 ( 0.000 0.000 -4.233) 4.233 16.744 ( 0.000 0.000 -4.294) 4.294 16.744 ( 0.000 0.000 -4.294) 4.294 18.791 ( -0.000 -0.000 1.849) 1.849 19.155 ( -0.000 -0.000 16.454) 16.454 28.873 ( -0.000 -0.000 0.935) 0.935 28.876 ( -0.000 -0.000 3.287) 3.287 28.876 ( -0.000 -0.000 3.287) 3.287 28.885 ( -0.000 -0.000 0.665) 0.665 30.416 ( 0.000 0.000 -4.578) 4.578 30.416 ( 0.000 0.000 -4.578) 4.578 31.944 ( 0.000 0.000 -29.810) 29.810 33.272 ( -0.000 -0.000 30.314) 30.314 ======================= Grid point 423 (90/90) ======================= 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( -0.000 0.000 0.000) 0.000 1.851 ( -0.000 0.000 0.000) 0.000 3.550 ( -0.000 0.000 0.000) 0.000 3.550 ( -0.000 0.000 0.000) 0.000 4.363 ( -0.000 0.000 0.000) 0.000 4.363 ( -0.000 0.000 0.000) 0.000 5.932 ( -0.000 0.000 0.000) 0.000 5.932 ( -0.000 0.000 0.000) 0.000 6.371 ( 0.000 -0.000 0.000) 0.000 6.371 ( 0.000 -0.000 0.000) 0.000 6.511 ( -0.000 0.000 0.000) 0.000 6.511 ( -0.000 0.000 0.000) 0.000 8.558 ( -0.000 0.000 0.000) 0.000 8.558 ( -0.000 0.000 0.000) 0.000 9.197 ( -0.000 0.000 0.000) 0.000 9.197 ( -0.000 0.000 0.000) 0.000 9.540 ( -0.000 0.000 0.000) 0.000 9.540 ( -0.000 0.000 0.000) 0.000 10.403 ( -0.000 0.000 0.000) 0.000 10.403 ( -0.000 0.000 0.000) 0.000 14.721 ( -0.000 0.000 0.000) 0.000 14.721 ( -0.000 0.000 0.000) 0.000 15.335 ( -0.000 0.000 0.000) 0.000 15.335 ( -0.000 0.000 0.000) 0.000 16.790 ( -0.000 0.000 0.000) 0.000 16.790 ( -0.000 0.000 0.000) 0.000 18.869 ( -0.000 0.000 0.000) 0.000 18.869 ( -0.000 0.000 0.000) 0.000 28.841 ( -0.000 0.000 0.000) 0.000 28.841 ( -0.000 0.000 0.000) 0.000 28.871 ( 0.000 -0.000 0.000) 0.000 28.871 ( 0.000 -0.000 0.000) 0.000 30.465 ( -0.000 0.000 0.000) 0.000 30.465 ( -0.000 0.000 0.000) 0.000 32.606 ( -0.000 0.000 0.000) 0.000 32.606 ( -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 3/28224 10.0 16554.795 16554.795 26723.823 -0.000 -0.000 -0.000 3/28224 20.0 3372.415 3372.415 4557.411 -0.000 -0.000 -0.000 3/28224 30.0 1064.830 1064.830 1276.999 -0.000 -0.000 -0.000 3/28224 40.0 512.654 512.654 580.470 -0.000 -0.000 -0.000 3/28224 50.0 301.088 301.088 335.991 -0.000 -0.000 -0.000 3/28224 60.0 198.943 198.943 221.954 -0.000 -0.000 -0.000 3/28224 70.0 142.899 142.899 160.020 -0.000 -0.000 -0.000 3/28224 80.0 109.185 109.185 122.775 -0.000 -0.000 -0.000 3/28224 90.0 87.379 87.379 98.599 -0.000 -0.000 -0.000 3/28224 100.0 72.430 72.430 81.943 -0.000 -0.000 -0.000 3/28224 110.0 61.686 61.686 69.915 -0.000 -0.000 -0.000 3/28224 120.0 53.661 53.661 60.893 -0.000 -0.000 -0.000 3/28224 130.0 47.473 47.473 53.912 -0.000 -0.000 -0.000 3/28224 140.0 42.574 42.574 48.372 -0.000 -0.000 -0.000 3/28224 150.0 38.607 38.607 43.879 -0.000 -0.000 -0.000 3/28224 160.0 35.334 35.334 40.171 -0.000 -0.000 -0.000 3/28224 170.0 32.590 32.590 37.062 -0.000 -0.000 -0.000 3/28224 180.0 30.256 30.256 34.421 -0.000 -0.000 -0.000 3/28224 190.0 28.248 28.248 32.152 -0.000 -0.000 -0.000 3/28224 200.0 26.502 26.502 30.182 -0.000 -0.000 -0.000 3/28224 210.0 24.969 24.969 28.458 -0.000 -0.000 -0.000 3/28224 220.0 23.613 23.613 26.937 -0.000 -0.000 -0.000 3/28224 230.0 22.404 22.404 25.585 -0.000 -0.000 -0.000 3/28224 240.0 21.320 21.320 24.376 -0.000 -0.000 -0.000 3/28224 250.0 20.342 20.342 23.288 -0.000 -0.000 -0.000 3/28224 260.0 19.455 19.455 22.304 -0.000 -0.000 -0.000 3/28224 270.0 18.646 18.646 21.409 -0.000 -0.000 -0.000 3/28224 280.0 17.906 17.906 20.593 -0.000 -0.000 -0.000 3/28224 290.0 17.226 17.226 19.844 -0.000 -0.000 -0.000 3/28224 300.0 16.599 16.599 19.154 -0.000 -0.000 -0.000 3/28224 310.0 16.018 16.018 18.518 -0.000 -0.000 -0.000 3/28224 320.0 15.479 15.479 17.927 -0.000 -0.000 -0.000 3/28224 330.0 14.978 14.978 17.378 -0.000 -0.000 -0.000 3/28224 340.0 14.509 14.509 16.866 -0.000 -0.000 -0.000 3/28224 350.0 14.071 14.071 16.386 -0.000 -0.000 -0.000 3/28224 360.0 13.660 13.660 15.937 -0.000 -0.000 -0.000 3/28224 370.0 13.273 13.273 15.514 -0.000 -0.000 -0.000 3/28224 380.0 12.909 12.909 15.116 -0.000 -0.000 -0.000 3/28224 390.0 12.565 12.565 14.740 -0.000 -0.000 -0.000 3/28224 400.0 12.240 12.240 14.384 -0.000 -0.000 -0.000 3/28224 410.0 11.932 11.932 14.046 -0.000 -0.000 -0.000 3/28224 420.0 11.640 11.640 13.726 -0.000 -0.000 -0.000 3/28224 430.0 11.363 11.363 13.421 -0.000 -0.000 -0.000 3/28224 440.0 11.099 11.099 13.131 -0.000 -0.000 -0.000 3/28224 450.0 10.847 10.847 12.853 -0.000 -0.000 -0.000 3/28224 460.0 10.607 10.607 12.588 -0.000 -0.000 -0.000 3/28224 470.0 10.378 10.378 12.335 -0.000 -0.000 -0.000 3/28224 480.0 10.159 10.159 12.092 -0.000 -0.000 -0.000 3/28224 490.0 9.949 9.949 11.860 -0.000 -0.000 -0.000 3/28224 500.0 9.748 9.748 11.636 -0.000 -0.000 -0.000 3/28224 510.0 9.555 9.555 11.421 -0.000 -0.000 -0.000 3/28224 520.0 9.370 9.370 11.215 -0.000 -0.000 -0.000 3/28224 530.0 9.192 9.192 11.016 -0.000 -0.000 -0.000 3/28224 540.0 9.021 9.021 10.824 -0.000 -0.000 -0.000 3/28224 550.0 8.857 8.857 10.639 -0.000 -0.000 -0.000 3/28224 560.0 8.698 8.698 10.461 -0.000 -0.000 -0.000 3/28224 570.0 8.545 8.545 10.288 -0.000 -0.000 -0.000 3/28224 580.0 8.397 8.397 10.122 -0.000 -0.000 -0.000 3/28224 590.0 8.255 8.255 9.961 -0.000 -0.000 -0.000 3/28224 600.0 8.117 8.117 9.805 -0.000 -0.000 -0.000 3/28224 610.0 7.984 7.984 9.654 -0.000 -0.000 -0.000 3/28224 620.0 7.856 7.856 9.507 -0.000 -0.000 -0.000 3/28224 630.0 7.731 7.731 9.365 -0.000 -0.000 -0.000 3/28224 640.0 7.611 7.611 9.228 -0.000 -0.000 -0.000 3/28224 650.0 7.494 7.494 9.094 -0.000 -0.000 -0.000 3/28224 660.0 7.381 7.381 8.964 -0.000 -0.000 -0.000 3/28224 670.0 7.271 7.271 8.838 -0.000 -0.000 -0.000 3/28224 680.0 7.165 7.165 8.716 -0.000 -0.000 -0.000 3/28224 690.0 7.061 7.061 8.596 -0.000 -0.000 -0.000 3/28224 700.0 6.961 6.961 8.480 -0.000 -0.000 -0.000 3/28224 710.0 6.863 6.863 8.368 -0.000 -0.000 -0.000 3/28224 720.0 6.768 6.768 8.258 -0.000 -0.000 -0.000 3/28224 730.0 6.676 6.676 8.151 -0.000 -0.000 -0.000 3/28224 740.0 6.586 6.586 8.047 -0.000 -0.000 -0.000 3/28224 750.0 6.499 6.499 7.945 -0.000 -0.000 -0.000 3/28224 760.0 6.414 6.414 7.846 -0.000 -0.000 -0.000 3/28224 770.0 6.331 6.331 7.749 -0.000 -0.000 -0.000 3/28224 780.0 6.250 6.250 7.655 -0.000 -0.000 -0.000 3/28224 790.0 6.172 6.172 7.563 -0.000 -0.000 -0.000 3/28224 800.0 6.095 6.095 7.473 -0.000 -0.000 -0.000 3/28224 810.0 6.020 6.020 7.385 -0.000 -0.000 -0.000 3/28224 820.0 5.947 5.947 7.300 -0.000 -0.000 -0.000 3/28224 830.0 5.876 5.876 7.216 -0.000 -0.000 -0.000 3/28224 840.0 5.806 5.806 7.134 -0.000 -0.000 -0.000 3/28224 850.0 5.738 5.738 7.054 -0.000 -0.000 -0.000 3/28224 860.0 5.672 5.672 6.976 -0.000 -0.000 -0.000 3/28224 870.0 5.607 5.607 6.899 -0.000 -0.000 -0.000 3/28224 880.0 5.544 5.544 6.824 -0.000 -0.000 -0.000 3/28224 890.0 5.482 5.482 6.751 -0.000 -0.000 -0.000 3/28224 900.0 5.422 5.422 6.679 -0.000 -0.000 -0.000 3/28224 910.0 5.362 5.362 6.609 -0.000 -0.000 -0.000 3/28224 920.0 5.305 5.305 6.540 -0.000 -0.000 -0.000 3/28224 930.0 5.248 5.248 6.473 -0.000 -0.000 -0.000 3/28224 940.0 5.192 5.192 6.407 -0.000 -0.000 -0.000 3/28224 950.0 5.138 5.138 6.342 -0.000 -0.000 -0.000 3/28224 960.0 5.085 5.085 6.279 -0.000 -0.000 -0.000 3/28224 970.0 5.033 5.033 6.217 -0.000 -0.000 -0.000 3/28224 980.0 4.982 4.982 6.156 -0.000 -0.000 -0.000 3/28224 990.0 4.932 4.932 6.096 -0.000 -0.000 -0.000 3/28224 1000.0 4.883 4.883 6.037 -0.000 -0.000 -0.000 3/28224 Thermal conductivity related properties were written into "kappa-m17112.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:04:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|