----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 02:40:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.492459900000000 3.492459900000000 3.117408410000000 b 3.492459900000000 -3.492459900000000 3.117408410000000 c 3.492459900000000 3.492459900000000 -3.117408410000000 Atomic positions (fractional): *1 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 2 Er 0.75000000000000 0.25000000000000 0.50000000000000 167.259 *3 As 0.25000000000000 0.75000000000000 0.50000000000000 74.922 4 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 *5 O 0.07178167989981 0.75459285478907 0.68281117488926 15.999 6 O 0.24540714521093 0.92821832010019 0.31718882511074 15.999 7 O 0.07178167989981 0.38897050501054 0.31718882511074 15.999 8 O 0.61102949498946 0.92821832010019 0.68281117488926 15.999 9 O 0.13897050501054 0.32178167989981 0.81718882511074 15.999 10 O 0.67821832010019 0.86102949498946 0.18281117488926 15.999 11 O 0.50459285478907 0.32178167989981 0.18281117488926 15.999 12 O 0.67821832010019 0.49540714521093 0.81718882511074 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.984919800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.984919800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.234816820000000 Atomic positions (fractional): *1 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 1 2 Er 0.50000000000000 0.00000000000000 0.75000000000000 167.259 > 2 3 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 > 1 4 Er 0.00000000000000 0.50000000000000 0.25000000000000 167.259 > 2 *5 As 0.00000000000000 0.50000000000000 0.75000000000000 74.922 > 3 6 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 4 7 As 0.50000000000000 0.00000000000000 0.25000000000000 74.922 > 3 8 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 4 *9 O 0.18281117488926 0.50000000000000 0.57178167989981 15.999 > 5 10 O 0.00000000000000 0.31718882511074 0.92821832010019 15.999 > 6 11 O 0.81718882511074 0.50000000000000 0.57178167989981 15.999 > 7 12 O 0.00000000000000 0.68281117488926 0.92821832010019 15.999 > 8 13 O 0.50000000000000 0.31718882511074 0.82178167989981 15.999 > 9 14 O 0.18281117488926 0.00000000000000 0.67821832010019 15.999 > 10 15 O 0.00000000000000 0.18281117488926 0.32178167989981 15.999 > 11 16 O 0.31718882511074 0.50000000000000 0.17821832010019 15.999 > 12 17 O 0.68281117488926 0.00000000000000 0.07178167989981 15.999 > 5 18 O 0.50000000000000 0.81718882511074 0.42821832010019 15.999 > 6 19 O 0.31718882511074 0.00000000000000 0.07178167989981 15.999 > 7 20 O 0.50000000000000 0.18281117488926 0.42821832010019 15.999 > 8 21 O 0.00000000000000 0.81718882511074 0.32178167989981 15.999 > 9 22 O 0.68281117488926 0.50000000000000 0.17821832010019 15.999 > 10 23 O 0.50000000000000 0.68281117488926 0.82178167989981 15.999 > 11 24 O 0.81718882511074 0.00000000000000 0.67821832010019 15.999 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 6.984919800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.984919800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.469633640000000 Atomic positions (fractional): *1 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 1 2 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 1 3 Er 0.50000000000000 0.00000000000000 0.37500000000000 167.259 > 2 4 Er 0.50000000000000 0.00000000000000 0.87500000000000 167.259 > 2 5 Er 0.50000000000000 0.50000000000000 0.25000000000000 167.259 > 1 6 Er 0.50000000000000 0.50000000000000 0.75000000000000 167.259 > 1 7 Er 0.00000000000000 0.50000000000000 0.12500000000000 167.259 > 2 8 Er 0.00000000000000 0.50000000000000 0.62500000000000 167.259 > 2 *9 As 0.00000000000000 0.50000000000000 0.37500000000000 74.922 > 3 10 As 0.00000000000000 0.50000000000000 0.87500000000000 74.922 > 3 11 As 0.00000000000000 0.00000000000000 0.25000000000000 74.922 > 4 12 As 0.00000000000000 0.00000000000000 0.75000000000000 74.922 > 4 13 As 0.50000000000000 0.00000000000000 0.12500000000000 74.922 > 3 14 As 0.50000000000000 0.00000000000000 0.62500000000000 74.922 > 3 15 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 4 16 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 4 *17 O 0.18281117488926 0.50000000000000 0.28589083994990 15.999 > 5 18 O 0.18281117488926 0.50000000000000 0.78589083994990 15.999 > 5 19 O 0.00000000000000 0.31718882511074 0.46410916005010 15.999 > 6 20 O 0.00000000000000 0.31718882511074 0.96410916005010 15.999 > 6 21 O 0.81718882511074 0.50000000000000 0.28589083994990 15.999 > 7 22 O 0.81718882511074 0.50000000000000 0.78589083994990 15.999 > 7 23 O 0.00000000000000 0.68281117488926 0.46410916005010 15.999 > 8 24 O 0.00000000000000 0.68281117488926 0.96410916005010 15.999 > 8 25 O 0.50000000000000 0.31718882511074 0.41089083994990 15.999 > 9 26 O 0.50000000000000 0.31718882511074 0.91089083994990 15.999 > 9 27 O 0.18281117488926 0.00000000000000 0.33910916005010 15.999 > 10 28 O 0.18281117488926 0.00000000000000 0.83910916005010 15.999 > 10 29 O 0.00000000000000 0.18281117488926 0.16089083994990 15.999 > 11 30 O 0.00000000000000 0.18281117488926 0.66089083994990 15.999 > 11 31 O 0.31718882511074 0.50000000000000 0.08910916005010 15.999 > 12 32 O 0.31718882511074 0.50000000000000 0.58910916005010 15.999 > 12 33 O 0.68281117488926 0.00000000000000 0.03589083994990 15.999 > 5 34 O 0.68281117488926 0.00000000000000 0.53589083994990 15.999 > 5 35 O 0.50000000000000 0.81718882511074 0.21410916005010 15.999 > 6 36 O 0.50000000000000 0.81718882511074 0.71410916005010 15.999 > 6 37 O 0.31718882511074 0.00000000000000 0.03589083994990 15.999 > 7 38 O 0.31718882511074 0.00000000000000 0.53589083994990 15.999 > 7 39 O 0.50000000000000 0.18281117488926 0.21410916005010 15.999 > 8 40 O 0.50000000000000 0.18281117488926 0.71410916005010 15.999 > 8 41 O 0.00000000000000 0.81718882511074 0.16089083994990 15.999 > 9 42 O 0.00000000000000 0.81718882511074 0.66089083994990 15.999 > 9 43 O 0.68281117488926 0.50000000000000 0.08910916005010 15.999 > 10 44 O 0.68281117488926 0.50000000000000 0.58910916005010 15.999 > 10 45 O 0.50000000000000 0.68281117488926 0.41089083994990 15.999 > 11 46 O 0.50000000000000 0.68281117488926 0.91089083994990 15.999 > 11 47 O 0.81718882511074 0.00000000000000 0.33910916005010 15.999 > 12 48 O 0.81718882511074 0.00000000000000 0.83910916005010 15.999 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4501572 0.0000000 0.0000000 0.0000000 3.4501572 0.0000000 0.0000000 0.0000000 3.9475726 -------------------------- Born effective charges -------------------------- 1 Er 3.9735345 0.0000000 0.0000000 0.0000000 3.9735345 0.0000000 0.0000000 0.0000000 4.1681378 2 Er 3.9735345 0.0000000 0.0000000 0.0000000 3.9735345 0.0000000 0.0000000 0.0000000 4.1681378 3 As 3.3115728 0.0000000 0.0000000 0.0000000 3.3115728 0.0000000 0.0000000 0.0000000 4.1940342 4 As 3.3115728 0.0000000 0.0000000 0.0000000 3.3115728 0.0000000 0.0000000 0.0000000 4.1940342 5 O -2.5885109 0.0000000 0.4987132 0.0000000 -1.0540427 0.0000000 0.4076205 0.0000000 -2.0905430 6 O -1.0540427 0.0000000 0.0000000 0.0000000 -2.5885109 0.4987132 0.0000000 0.4076205 -2.0905430 7 O -2.5885109 0.0000000 -0.4987132 0.0000000 -1.0540427 0.0000000 -0.4076205 0.0000000 -2.0905430 8 O -1.0540427 0.0000000 0.0000000 0.0000000 -2.5885109 -0.4987132 0.0000000 -0.4076205 -2.0905430 9 O -1.0540427 0.0000000 0.0000000 0.0000000 -2.5885109 -0.4987132 0.0000000 -0.4076205 -2.0905430 10 O -2.5885109 0.0000000 -0.4987132 0.0000000 -1.0540427 0.0000000 -0.4076205 0.0000000 -2.0905430 11 O -1.0540427 0.0000000 0.0000000 0.0000000 -2.5885109 0.4987132 0.0000000 0.4076205 -2.0905430 12 O -2.5885109 0.0000000 0.4987132 0.0000000 -1.0540427 0.0000000 0.4076205 0.0000000 -2.0905430 ---------------------------------------------------------------------------- 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: 0.066 Solver_block: 160 / 160 - Time: 0.035 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.103 --------------------------------- 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 (zz) 0.00000000 (zz) 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 2026-01-09 02:40:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:40:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.492459900000000 3.492459900000000 3.117408410000000 b 3.492459900000000 -3.492459900000000 3.117408410000000 c 3.492459900000000 3.492459900000000 -3.117408410000000 Atomic positions (fractional): 1 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 2 Er 0.75000000000000 0.25000000000000 0.50000000000000 167.259 3 As 0.25000000000000 0.75000000000000 0.50000000000000 74.922 4 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 5 O 0.07178167989981 0.75459285478907 0.68281117488926 15.999 6 O 0.24540714521093 0.92821832010019 0.31718882511074 15.999 7 O 0.07178167989981 0.38897050501054 0.31718882511074 15.999 8 O 0.61102949498946 0.92821832010019 0.68281117488926 15.999 9 O 0.13897050501054 0.32178167989981 0.81718882511074 15.999 10 O 0.67821832010019 0.86102949498946 0.18281117488926 15.999 11 O 0.50459285478907 0.32178167989981 0.18281117488926 15.999 12 O 0.67821832010019 0.49540714521093 0.81718882511074 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.984919800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.984919800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.469633640000000 Atomic positions (fractional): 1 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 1 2 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 1 3 Er 0.50000000000000 0.00000000000000 0.37500000000000 167.259 > 3 4 Er 0.50000000000000 0.00000000000000 0.87500000000000 167.259 > 3 5 Er 0.50000000000000 0.50000000000000 0.25000000000000 167.259 > 1 6 Er 0.50000000000000 0.50000000000000 0.75000000000000 167.259 > 1 7 Er 0.00000000000000 0.50000000000000 0.12500000000000 167.259 > 3 8 Er 0.00000000000000 0.50000000000000 0.62500000000000 167.259 > 3 9 As 0.00000000000000 0.50000000000000 0.37500000000000 74.922 > 9 10 As 0.00000000000000 0.50000000000000 0.87500000000000 74.922 > 9 11 As 0.00000000000000 0.00000000000000 0.25000000000000 74.922 > 11 12 As 0.00000000000000 0.00000000000000 0.75000000000000 74.922 > 11 13 As 0.50000000000000 0.00000000000000 0.12500000000000 74.922 > 9 14 As 0.50000000000000 0.00000000000000 0.62500000000000 74.922 > 9 15 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 11 16 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 11 17 O 0.18281117488926 0.50000000000000 0.28589083994990 15.999 > 17 18 O 0.18281117488926 0.50000000000000 0.78589083994990 15.999 > 17 19 O 0.00000000000000 0.31718882511074 0.46410916005010 15.999 > 19 20 O 0.00000000000000 0.31718882511074 0.96410916005010 15.999 > 19 21 O 0.81718882511074 0.50000000000000 0.28589083994990 15.999 > 21 22 O 0.81718882511074 0.50000000000000 0.78589083994990 15.999 > 21 23 O 0.00000000000000 0.68281117488926 0.46410916005010 15.999 > 23 24 O 0.00000000000000 0.68281117488926 0.96410916005010 15.999 > 23 25 O 0.50000000000000 0.31718882511074 0.41089083994990 15.999 > 25 26 O 0.50000000000000 0.31718882511074 0.91089083994990 15.999 > 25 27 O 0.18281117488926 0.00000000000000 0.33910916005010 15.999 > 27 28 O 0.18281117488926 0.00000000000000 0.83910916005010 15.999 > 27 29 O 0.00000000000000 0.18281117488926 0.16089083994990 15.999 > 29 30 O 0.00000000000000 0.18281117488926 0.66089083994990 15.999 > 29 31 O 0.31718882511074 0.50000000000000 0.08910916005010 15.999 > 31 32 O 0.31718882511074 0.50000000000000 0.58910916005010 15.999 > 31 33 O 0.68281117488926 0.00000000000000 0.03589083994990 15.999 > 17 34 O 0.68281117488926 0.00000000000000 0.53589083994990 15.999 > 17 35 O 0.50000000000000 0.81718882511074 0.21410916005010 15.999 > 19 36 O 0.50000000000000 0.81718882511074 0.71410916005010 15.999 > 19 37 O 0.31718882511074 0.00000000000000 0.03589083994990 15.999 > 21 38 O 0.31718882511074 0.00000000000000 0.53589083994990 15.999 > 21 39 O 0.50000000000000 0.18281117488926 0.21410916005010 15.999 > 23 40 O 0.50000000000000 0.18281117488926 0.71410916005010 15.999 > 23 41 O 0.00000000000000 0.81718882511074 0.16089083994990 15.999 > 25 42 O 0.00000000000000 0.81718882511074 0.66089083994990 15.999 > 25 43 O 0.68281117488926 0.50000000000000 0.08910916005010 15.999 > 27 44 O 0.68281117488926 0.50000000000000 0.58910916005010 15.999 > 27 45 O 0.50000000000000 0.68281117488926 0.41089083994990 15.999 > 29 46 O 0.50000000000000 0.68281117488926 0.91089083994990 15.999 > 29 47 O 0.81718882511074 0.00000000000000 0.33910916005010 15.999 > 31 48 O 0.81718882511074 0.00000000000000 0.83910916005010 15.999 > 31 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4501572 0.0000000 0.0000000 0.0000000 3.4501572 0.0000000 0.0000000 0.0000000 3.9475726 -------------------------- Born effective charges -------------------------- 1 Er 3.9735345 0.0000000 0.0000000 0.0000000 3.9735345 0.0000000 0.0000000 0.0000000 4.1681378 2 Er 3.9735345 0.0000000 0.0000000 0.0000000 3.9735345 0.0000000 0.0000000 0.0000000 4.1681378 3 As 3.3115728 0.0000000 0.0000000 0.0000000 3.3115728 0.0000000 0.0000000 0.0000000 4.1940342 4 As 3.3115728 0.0000000 0.0000000 0.0000000 3.3115728 0.0000000 0.0000000 0.0000000 4.1940342 5 O -2.5885109 0.0000000 0.4987132 0.0000000 -1.0540427 0.0000000 0.4076205 0.0000000 -2.0905430 6 O -1.0540427 0.0000000 0.0000000 0.0000000 -2.5885109 0.4987132 0.0000000 0.4076205 -2.0905430 7 O -2.5885109 0.0000000 -0.4987132 0.0000000 -1.0540427 0.0000000 -0.4076205 0.0000000 -2.0905430 8 O -1.0540427 0.0000000 0.0000000 0.0000000 -2.5885109 -0.4987132 0.0000000 -0.4076205 -2.0905430 9 O -1.0540427 0.0000000 0.0000000 0.0000000 -2.5885109 -0.4987132 0.0000000 -0.4076205 -2.0905430 10 O -2.5885109 0.0000000 -0.4987132 0.0000000 -1.0540427 0.0000000 -0.4076205 0.0000000 -2.0905430 11 O -1.0540427 0.0000000 0.0000000 0.0000000 -2.5885109 0.4987132 0.0000000 0.4076205 -2.0905430 12 O -2.5885109 0.0000000 0.4987132 0.0000000 -1.0540427 0.0000000 0.4076205 0.0000000 -2.0905430 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 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: -0.00000004 (xzx) -0.00000004 (xzx) -0.00000004 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:40:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:40:56]------------------------- 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 -3.492459900000000 3.492459900000000 3.117408410000000 b 3.492459900000000 -3.492459900000000 3.117408410000000 c 3.492459900000000 3.492459900000000 -3.117408410000000 Atomic positions (fractional): 1 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 2 Er 0.75000000000000 0.25000000000000 0.50000000000000 167.259 3 As 0.25000000000000 0.75000000000000 0.50000000000000 74.922 4 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 5 O 0.07178167989981 0.75459285478907 0.68281117488926 15.999 6 O 0.24540714521093 0.92821832010019 0.31718882511074 15.999 7 O 0.07178167989981 0.38897050501054 0.31718882511074 15.999 8 O 0.61102949498946 0.92821832010019 0.68281117488926 15.999 9 O 0.13897050501054 0.32178167989981 0.81718882511074 15.999 10 O 0.67821832010019 0.86102949498946 0.18281117488926 15.999 11 O 0.50459285478907 0.32178167989981 0.18281117488926 15.999 12 O 0.67821832010019 0.49540714521093 0.81718882511074 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.984919800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.984919800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.469633640000000 Atomic positions (fractional): 1 Er 0.00000000000000 0.00000000000000 0.00000000000000 167.259 > 1 2 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 1 3 Er 0.50000000000000 0.00000000000000 0.37500000000000 167.259 > 3 4 Er 0.50000000000000 0.00000000000000 0.87500000000000 167.259 > 3 5 Er 0.50000000000000 0.50000000000000 0.25000000000000 167.259 > 1 6 Er 0.50000000000000 0.50000000000000 0.75000000000000 167.259 > 1 7 Er 0.00000000000000 0.50000000000000 0.12500000000000 167.259 > 3 8 Er 0.00000000000000 0.50000000000000 0.62500000000000 167.259 > 3 9 As 0.00000000000000 0.50000000000000 0.37500000000000 74.922 > 9 10 As 0.00000000000000 0.50000000000000 0.87500000000000 74.922 > 9 11 As 0.00000000000000 0.00000000000000 0.25000000000000 74.922 > 11 12 As 0.00000000000000 0.00000000000000 0.75000000000000 74.922 > 11 13 As 0.50000000000000 0.00000000000000 0.12500000000000 74.922 > 9 14 As 0.50000000000000 0.00000000000000 0.62500000000000 74.922 > 9 15 As 0.50000000000000 0.50000000000000 0.00000000000000 74.922 > 11 16 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 11 17 O 0.18281117488926 0.50000000000000 0.28589083994990 15.999 > 17 18 O 0.18281117488926 0.50000000000000 0.78589083994990 15.999 > 17 19 O 0.00000000000000 0.31718882511074 0.46410916005010 15.999 > 19 20 O 0.00000000000000 0.31718882511074 0.96410916005010 15.999 > 19 21 O 0.81718882511074 0.50000000000000 0.28589083994990 15.999 > 21 22 O 0.81718882511074 0.50000000000000 0.78589083994990 15.999 > 21 23 O 0.00000000000000 0.68281117488926 0.46410916005010 15.999 > 23 24 O 0.00000000000000 0.68281117488926 0.96410916005010 15.999 > 23 25 O 0.50000000000000 0.31718882511074 0.41089083994990 15.999 > 25 26 O 0.50000000000000 0.31718882511074 0.91089083994990 15.999 > 25 27 O 0.18281117488926 0.00000000000000 0.33910916005010 15.999 > 27 28 O 0.18281117488926 0.00000000000000 0.83910916005010 15.999 > 27 29 O 0.00000000000000 0.18281117488926 0.16089083994990 15.999 > 29 30 O 0.00000000000000 0.18281117488926 0.66089083994990 15.999 > 29 31 O 0.31718882511074 0.50000000000000 0.08910916005010 15.999 > 31 32 O 0.31718882511074 0.50000000000000 0.58910916005010 15.999 > 31 33 O 0.68281117488926 0.00000000000000 0.03589083994990 15.999 > 17 34 O 0.68281117488926 0.00000000000000 0.53589083994990 15.999 > 17 35 O 0.50000000000000 0.81718882511074 0.21410916005010 15.999 > 19 36 O 0.50000000000000 0.81718882511074 0.71410916005010 15.999 > 19 37 O 0.31718882511074 0.00000000000000 0.03589083994990 15.999 > 21 38 O 0.31718882511074 0.00000000000000 0.53589083994990 15.999 > 21 39 O 0.50000000000000 0.18281117488926 0.21410916005010 15.999 > 23 40 O 0.50000000000000 0.18281117488926 0.71410916005010 15.999 > 23 41 O 0.00000000000000 0.81718882511074 0.16089083994990 15.999 > 25 42 O 0.00000000000000 0.81718882511074 0.66089083994990 15.999 > 25 43 O 0.68281117488926 0.50000000000000 0.08910916005010 15.999 > 27 44 O 0.68281117488926 0.50000000000000 0.58910916005010 15.999 > 27 45 O 0.50000000000000 0.68281117488926 0.41089083994990 15.999 > 29 46 O 0.50000000000000 0.68281117488926 0.91089083994990 15.999 > 29 47 O 0.81718882511074 0.00000000000000 0.33910916005010 15.999 > 31 48 O 0.81718882511074 0.00000000000000 0.83910916005010 15.999 > 31 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4501572 0.0000000 0.0000000 0.0000000 3.4501572 0.0000000 0.0000000 0.0000000 3.9475726 -------------------------- Born effective charges -------------------------- 1 Er 3.9735345 0.0000000 0.0000000 0.0000000 3.9735345 0.0000000 0.0000000 0.0000000 4.1681378 2 Er 3.9735345 0.0000000 0.0000000 0.0000000 3.9735345 0.0000000 0.0000000 0.0000000 4.1681378 3 As 3.3115728 0.0000000 0.0000000 0.0000000 3.3115728 0.0000000 0.0000000 0.0000000 4.1940342 4 As 3.3115728 0.0000000 0.0000000 0.0000000 3.3115728 0.0000000 0.0000000 0.0000000 4.1940342 5 O -2.5885109 0.0000000 0.4987132 0.0000000 -1.0540427 0.0000000 0.4076205 0.0000000 -2.0905430 6 O -1.0540427 0.0000000 0.0000000 0.0000000 -2.5885109 0.4987132 0.0000000 0.4076205 -2.0905430 7 O -2.5885109 0.0000000 -0.4987132 0.0000000 -1.0540427 0.0000000 -0.4076205 0.0000000 -2.0905430 8 O -1.0540427 0.0000000 0.0000000 0.0000000 -2.5885109 -0.4987132 0.0000000 -0.4076205 -2.0905430 9 O -1.0540427 0.0000000 0.0000000 0.0000000 -2.5885109 -0.4987132 0.0000000 -0.4076205 -2.0905430 10 O -2.5885109 0.0000000 -0.4987132 0.0000000 -1.0540427 0.0000000 -0.4076205 0.0000000 -2.0905430 11 O -1.0540427 0.0000000 0.0000000 0.0000000 -2.5885109 0.4987132 0.0000000 0.4076205 -2.0905430 12 O -2.5885109 0.0000000 0.4987132 0.0000000 -1.0540427 0.0000000 0.4076205 0.0000000 -2.0905430 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (xzx) -0.00000004 (xzx) -0.00000004 (xxz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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: 0.78, 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: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 2.639 ( -0.000 0.000 -0.000) 0.000 3.317 ( 0.000 0.000 -0.000) 0.000 3.317 ( 0.000 0.000 -0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 4.655 ( 0.000 -0.000 0.000) 0.000 4.655 ( -0.000 0.000 0.000) 0.000 5.394 ( 0.000 0.000 0.000) 0.000 5.394 ( 0.000 0.000 0.000) 0.000 5.863 ( 0.000 -0.000 0.000) 0.000 6.377 ( 0.000 0.000 -0.000) 0.000 6.880 ( -0.000 0.000 0.000) 0.000 7.292 ( 0.000 0.000 0.000) 0.000 7.292 ( 0.000 0.000 0.000) 0.000 7.305 ( -0.000 0.000 0.000) 0.000 8.886 ( 0.000 0.000 -0.000) 0.000 8.886 ( -0.000 -0.000 -0.000) 0.000 9.670 ( 0.000 0.000 -0.000) 0.000 9.670 ( 0.000 -0.000 -0.000) 0.000 9.799 ( 0.000 -0.000 0.000) 0.000 11.741 ( 0.000 0.000 0.000) 0.000 12.490 ( 0.000 -0.000 0.000) 0.000 12.490 ( -0.000 0.000 0.000) 0.000 13.007 ( -0.000 0.000 0.000) 0.000 14.376 ( 0.000 -0.000 0.000) 0.000 14.624 ( -0.000 0.000 -0.000) 0.000 22.518 ( -0.000 -0.000 0.000) 0.000 22.518 ( -0.000 0.000 -0.000) 0.000 23.514 ( -0.000 0.000 0.000) 0.000 23.514 ( -0.000 0.000 0.000) 0.000 24.411 ( 0.000 0.000 0.000) 0.000 25.185 ( 0.000 -0.000 0.000) 0.000 25.328 ( 0.000 0.000 0.000) 0.000 25.753 ( 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: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 22.776 22.776 0.000) 32.210 1.160 ( 27.941 27.941 0.000) 39.514 1.318 ( 31.502 31.502 0.000) 44.551 2.900 ( 11.717 11.717 0.000) 16.571 3.486 ( 7.829 7.829 0.000) 11.072 3.494 ( 8.230 8.230 0.000) 11.639 3.795 ( -3.510 -3.510 0.000) 4.964 4.695 ( 1.504 1.504 0.000) 2.127 4.711 ( 2.348 2.348 0.000) 3.320 5.319 ( -3.727 -3.727 0.000) 5.271 5.842 ( -1.245 -1.245 0.000) 1.761 6.232 ( -6.670 -6.670 0.000) 9.433 6.618 ( 5.611 5.611 0.000) 7.936 6.883 ( 0.230 0.230 0.000) 0.326 7.232 ( -2.600 -2.600 0.000) 3.677 7.265 ( -1.823 -1.823 0.000) 2.577 7.286 ( -0.056 -0.056 0.000) 0.079 8.779 ( -5.359 -5.359 0.000) 7.578 8.828 ( -4.847 -4.847 0.000) 6.855 9.666 ( -6.326 -6.326 0.000) 8.946 9.731 ( 3.192 3.192 0.000) 4.514 11.428 ( 2.380 2.380 0.000) 3.366 11.956 ( 9.565 9.565 0.000) 13.527 12.081 ( -14.424 -14.424 0.000) 20.398 12.443 ( -2.281 -2.281 0.000) 3.226 13.330 ( 10.330 10.330 0.000) 14.609 14.294 ( -4.042 -4.042 0.000) 5.717 14.583 ( -2.007 -2.007 0.000) 2.838 22.508 ( -0.374 -0.374 0.000) 0.529 23.313 ( -7.978 -7.978 0.000) 11.282 23.624 ( 5.257 5.257 0.000) 7.434 24.594 ( 7.108 7.108 0.000) 10.052 25.198 ( 0.550 0.550 0.000) 0.778 25.330 ( 0.151 0.151 0.000) 0.213 25.620 ( -5.800 -5.800 0.000) 8.203 25.814 ( -1.449 -1.449 0.000) 2.050 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 19.376 19.376 0.000) 27.401 2.253 ( 24.728 24.728 0.000) 34.971 2.545 ( 28.088 28.088 0.000) 39.722 3.481 ( 15.486 15.486 0.000) 21.901 3.586 ( -6.393 -6.393 0.000) 9.041 3.872 ( 8.855 8.855 0.000) 12.522 3.934 ( 12.207 12.207 0.000) 17.263 4.716 ( -1.178 -1.178 0.000) 1.665 4.813 ( 2.868 2.868 0.000) 4.055 5.083 ( -7.906 -7.906 0.000) 11.181 5.735 ( -4.322 -4.322 0.000) 6.113 5.849 ( -11.755 -11.755 0.000) 16.624 6.906 ( 7.557 7.557 0.000) 10.688 6.917 ( 1.667 1.667 0.000) 2.357 7.128 ( -1.748 -1.748 0.000) 2.472 7.175 ( -2.330 -2.330 0.000) 3.295 7.322 ( 2.399 2.399 0.000) 3.392 8.450 ( -10.400 -10.400 0.000) 14.708 8.604 ( -4.987 -4.987 0.000) 7.053 9.307 ( -10.746 -10.746 0.000) 15.197 9.945 ( 7.353 7.353 0.000) 10.399 11.459 ( -15.425 -15.425 0.000) 21.814 11.591 ( 5.332 5.332 0.000) 7.540 12.307 ( -4.310 -4.310 0.000) 6.095 12.452 ( 13.958 13.958 0.000) 19.740 13.722 ( 8.627 8.627 0.000) 12.201 14.040 ( -8.422 -8.422 0.000) 11.910 14.464 ( -3.769 -3.769 0.000) 5.331 22.502 ( 0.266 0.266 0.000) 0.377 22.974 ( -7.862 -7.862 0.000) 11.118 23.930 ( 9.484 9.484 0.000) 13.413 24.885 ( 6.482 6.482 0.000) 9.167 25.218 ( 0.258 0.258 0.000) 0.365 25.302 ( -9.543 -9.543 0.000) 13.495 25.352 ( 1.105 1.105 0.000) 1.562 25.712 ( -3.310 -3.310 0.000) 4.681 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 14.631 14.631 0.000) 20.692 2.935 ( 0.339 0.339 0.000) 0.480 3.475 ( 8.513 8.513 0.000) 12.040 3.573 ( 21.481 21.481 0.000) 30.379 3.940 ( -7.119 -7.119 0.000) 10.068 4.111 ( 14.837 14.837 0.000) 20.983 4.202 ( -6.160 -6.160 0.000) 8.712 4.671 ( -12.122 -12.122 0.000) 17.144 4.758 ( 9.242 9.242 0.000) 13.070 5.060 ( 9.647 9.647 0.000) 13.643 5.303 ( -14.418 -14.418 0.000) 20.389 5.467 ( -8.801 -8.801 0.000) 12.447 7.005 ( 2.193 2.193 0.000) 3.101 7.087 ( -1.965 -1.965 0.000) 2.779 7.125 ( 1.280 1.280 0.000) 1.810 7.133 ( 2.398 2.398 0.000) 3.391 7.535 ( 8.386 8.386 0.000) 11.860 7.974 ( -12.123 -12.123 0.000) 17.144 8.537 ( 3.022 3.022 0.000) 4.274 8.846 ( -10.754 -10.754 0.000) 15.209 10.328 ( 11.221 11.221 0.000) 15.869 10.850 ( -14.086 -14.086 0.000) 19.921 11.839 ( 6.469 6.469 0.000) 9.149 12.096 ( -5.893 -5.893 0.000) 8.334 13.048 ( 14.643 14.643 0.000) 20.708 13.610 ( -12.419 -12.419 0.000) 17.563 14.035 ( 6.738 6.738 0.000) 9.529 14.279 ( -5.242 -5.242 0.000) 7.414 22.550 ( 2.304 2.304 0.000) 3.258 22.703 ( -5.242 -5.242 0.000) 7.413 24.373 ( 11.771 11.771 0.000) 16.647 24.861 ( -11.718 -11.718 0.000) 16.572 25.098 ( 3.855 3.855 0.000) 5.451 25.201 ( -1.293 -1.293 0.000) 1.829 25.429 ( 2.666 2.666 0.000) 3.771 25.563 ( -3.714 -3.714 0.000) 5.253 ======================= Grid point 7 (5/90) ======================= q-point: ( 0.13 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -0.000 8.350 25.695) 27.018 1.111 ( -0.000 31.582 22.648) 38.863 1.743 ( -0.000 30.668 52.452) 60.760 2.836 ( -0.000 11.315 5.982) 12.799 3.357 ( -0.000 5.301 -1.425) 5.489 3.426 ( -0.000 11.548 -1.310) 11.622 3.956 ( -0.000 -3.631 10.450) 11.063 4.485 ( 0.000 1.939 -15.657) 15.777 4.543 ( 0.000 4.972 -11.785) 12.791 5.518 ( -0.000 -0.442 9.656) 9.666 5.694 ( -0.000 8.598 -12.587) 15.244 5.879 ( -0.000 -1.105 2.519) 2.751 6.461 ( -0.000 5.219 2.752) 5.901 7.159 ( 0.000 -2.750 -10.232) 10.595 7.232 ( 0.000 -6.335 1.507) 6.512 7.323 ( -0.000 1.082 2.443) 2.672 7.982 ( 0.000 -31.645 31.569) 44.699 8.861 ( 0.000 -8.019 0.968) 8.077 8.872 ( 0.000 -2.471 0.987) 2.661 9.675 ( 0.000 -6.431 -3.890) 7.516 9.775 ( -0.000 1.142 7.244) 7.334 10.521 ( -0.000 36.894 -32.959) 49.472 11.811 ( -0.000 7.440 -1.162) 7.530 12.351 ( 0.000 -10.074 -2.997) 10.510 12.446 ( 0.000 0.963 -5.264) 5.352 13.953 ( 0.000 -3.179 -22.621) 22.843 14.319 ( 0.000 -41.123 48.917) 63.906 14.972 ( -0.000 -2.634 21.370) 21.532 22.531 ( -0.000 -0.382 1.594) 1.640 23.305 ( -0.000 25.766 -28.609) 38.502 23.509 ( -0.000 0.692 -1.125) 1.321 23.513 ( -0.000 14.688 -15.319) 21.223 25.027 ( 0.000 0.097 -10.668) 10.668 25.425 ( -0.000 -1.279 5.710) 5.851 25.677 ( 0.000 0.316 -6.762) 6.770 26.547 ( 0.000 -22.210 27.450) 35.309 ======================= Grid point 8 (6/90) ======================= q-point: ( 0.13 -0.01 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 34.623 11.764 9.681) 37.827 1.833 ( 16.409 21.972 22.616) 35.545 2.603 ( 4.932 41.061 26.993) 49.386 3.232 ( 9.801 15.281 1.782) 18.241 3.629 ( 10.124 9.677 -0.571) 14.017 3.768 ( 1.564 8.723 1.243) 8.949 3.807 ( -3.119 2.427 5.310) 6.619 4.600 ( 3.568 3.451 -12.333) 13.295 4.615 ( 1.767 0.106 -7.647) 7.849 5.351 ( -10.523 -3.953 5.205) 12.387 5.774 ( 0.693 -6.176 -11.713) 13.259 5.828 ( -1.758 -2.526 1.235) 3.316 6.668 ( 4.966 8.791 -0.252) 10.100 7.073 ( 2.509 -4.537 1.363) 5.361 7.147 ( -0.620 -1.795 -4.237) 4.643 7.281 ( -6.082 1.911 5.597) 8.484 7.550 ( -1.953 -7.909 22.079) 23.534 8.601 ( -3.543 -12.261 1.399) 12.839 8.739 ( -5.533 -5.266 0.882) 7.689 9.433 ( -5.531 -11.192 -4.322) 13.211 9.868 ( 5.620 2.603 6.995) 9.343 11.057 ( 1.362 11.160 -24.820) 27.248 11.985 ( -2.830 -15.055 9.349) 17.946 12.128 ( 8.164 10.697 -6.768) 15.062 12.396 ( -6.788 1.405 -4.271) 8.142 13.804 ( -0.458 -7.120 -9.003) 11.487 13.934 ( -2.070 1.290 16.018) 16.202 14.854 ( -3.625 -5.029 20.517) 21.433 22.514 ( -0.408 -0.408 1.241) 1.368 23.143 ( -8.633 -7.812 -0.200) 11.644 23.691 ( 11.664 2.425 -1.561) 12.015 24.175 ( 8.071 17.691 -35.904) 40.831 25.040 ( 1.889 -0.713 -8.814) 9.043 25.397 ( 2.487 -3.745 5.763) 7.309 25.646 ( -1.379 -2.579 -3.431) 4.509 26.105 ( -12.398 -5.742 25.024) 28.511 ======================= Grid point 9 (7/90) ======================= q-point: ( 0.13 -0.01 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 21.430 16.046 5.960) 27.427 2.654 ( 30.477 9.875 15.250) 35.481 3.397 ( 0.044 9.048 14.048) 16.710 3.585 ( -2.241 15.792 4.266) 16.511 3.801 ( 14.845 13.989 1.033) 20.424 3.986 ( 2.433 0.020 0.868) 2.583 4.153 ( 6.363 8.269 -1.613) 10.558 4.610 ( 3.249 -0.840 0.084) 3.357 4.769 ( 3.406 4.262 -12.303) 13.459 4.962 ( -13.367 -7.674 -2.937) 15.690 5.522 ( -7.146 -9.358 -1.145) 11.830 5.674 ( -6.659 -4.128 3.630) 8.635 6.940 ( 4.446 6.364 -1.312) 7.874 7.075 ( 1.325 -1.772 -2.594) 3.410 7.136 ( 1.136 0.232 3.342) 3.538 7.232 ( -3.310 4.321 8.065) 9.730 7.510 ( 2.440 3.374 9.078) 9.987 8.225 ( -9.637 -11.358 1.483) 14.969 8.527 ( -2.041 -3.787 0.257) 4.310 9.028 ( -8.702 -12.806 -2.248) 15.645 10.119 ( 11.432 4.752 4.080) 13.035 10.986 ( -6.431 -11.700 -7.313) 15.223 11.797 ( 1.143 2.085 1.240) 2.682 12.234 ( -9.692 0.837 -2.734) 10.104 12.633 ( 12.714 13.438 -9.509) 20.800 13.569 ( -6.218 -9.596 -17.386) 20.809 14.085 ( 4.976 7.152 15.499) 17.780 14.632 ( -6.018 -6.632 18.261) 20.338 22.519 ( 1.038 0.835 0.597) 1.459 22.825 ( -6.923 -6.615 0.037) 9.576 24.026 ( 15.655 1.469 -4.043) 16.235 24.511 ( 3.276 4.445 -22.867) 23.524 25.068 ( 3.121 -1.792 -5.908) 6.918 25.372 ( 2.710 -4.143 4.957) 7.005 25.527 ( -3.668 -2.627 -0.508) 4.540 25.815 ( -14.463 4.638 15.958) 22.030 ======================= Grid point 10 (8/90) ======================= q-point: ( 0.13 -0.01 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.891 ( 0.549 -0.549 8.481) 8.517 2.940 ( -0.873 0.873 9.450) 9.530 3.545 ( 13.643 -13.643 3.931) 19.690 3.630 ( 8.870 -8.870 4.356) 13.279 4.101 ( -2.589 2.589 2.298) 4.323 4.153 ( -4.869 4.869 10.147) 12.263 4.384 ( -1.591 1.591 -3.398) 4.075 4.425 ( -2.874 2.874 -0.335) 4.078 4.836 ( -1.109 1.109 -14.619) 14.703 4.851 ( -2.118 2.118 -10.697) 11.109 5.322 ( 1.893 -1.893 5.103) 5.763 5.475 ( -5.257 5.257 9.310) 11.914 7.050 ( 1.166 -1.166 0.261) 1.669 7.063 ( 0.631 -0.631 0.479) 1.013 7.153 ( 0.782 -0.782 1.719) 2.044 7.276 ( -5.024 5.024 7.580) 10.390 7.734 ( 0.643 -0.643 0.252) 0.943 7.829 ( -3.901 3.901 4.591) 7.177 8.588 ( 3.700 -3.700 -2.174) 5.666 8.665 ( -0.033 0.033 1.357) 1.358 10.464 ( 6.459 -6.459 -1.719) 9.294 10.591 ( 1.968 -1.968 3.664) 4.602 11.911 ( -0.783 0.783 -6.662) 6.753 12.086 ( -7.448 7.448 1.083) 10.589 13.099 ( 3.669 -3.669 -15.098) 15.965 13.217 ( -1.999 1.999 -11.866) 12.198 14.355 ( -0.101 0.100 14.233) 14.234 14.358 ( -0.295 0.295 16.639) 16.644 22.607 ( 0.212 -0.212 -0.165) 0.342 22.613 ( -0.034 0.034 0.412) 0.415 24.262 ( 9.850 -9.850 -12.949) 19.020 24.544 ( 1.467 -1.467 -6.209) 6.547 25.083 ( 2.782 -2.782 -3.988) 5.602 25.345 ( -3.389 3.389 0.190) 4.796 25.459 ( 2.460 -2.460 -0.216) 3.486 25.713 ( -10.877 10.877 12.799) 20.010 ======================= Grid point 15 (9/90) ======================= q-point: ( 0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -0.000 7.740 23.286) 24.539 2.175 ( -0.000 26.939 22.784) 35.282 3.134 ( -0.000 6.762 -2.281) 7.137 3.265 ( -0.000 24.892 37.552) 45.053 3.535 ( -0.000 13.384 2.976) 13.711 3.718 ( -0.000 16.509 1.178) 16.551 4.012 ( 0.000 -3.711 4.894) 6.142 4.229 ( 0.000 2.850 -12.394) 12.717 4.591 ( -0.000 5.947 5.858) 8.347 5.460 ( 0.000 -12.076 -7.698) 14.321 5.667 ( -0.000 0.065 4.550) 4.551 5.909 ( 0.000 -2.415 3.900) 4.588 6.664 ( -0.000 7.364 3.125) 7.999 6.860 ( 0.000 0.320 -15.163) 15.167 7.160 ( 0.000 -4.153 3.083) 5.172 7.465 ( -0.000 4.924 6.451) 8.115 7.880 ( 0.000 -13.548 3.681) 14.039 8.667 ( 0.000 -12.221 1.222) 12.282 8.811 ( 0.000 -5.489 0.310) 5.497 9.371 ( 0.000 -10.343 -7.069) 12.528 10.013 ( -0.000 1.499 12.144) 12.236 10.673 ( -0.000 19.353 -9.642) 21.622 11.888 ( 0.000 -1.639 -8.924) 9.074 12.077 ( 0.000 -2.849 1.164) 3.078 12.329 ( 0.000 1.485 -8.482) 8.611 13.460 ( 0.000 -4.782 -17.508) 18.149 14.497 ( -0.000 -12.345 22.580) 25.735 15.270 ( -0.000 -4.492 15.430) 16.070 22.559 ( -0.000 -0.665 2.111) 2.213 23.254 ( 0.000 -0.874 -1.638) 1.857 23.493 ( -0.000 17.206 -19.292) 25.850 23.501 ( -0.000 1.146 -1.543) 1.922 24.826 ( 0.000 0.676 -9.554) 9.578 25.437 ( 0.000 -3.390 0.109) 3.392 25.561 ( 0.000 0.261 -4.191) 4.199 26.656 ( 0.000 -9.790 15.473) 18.311 ======================= Grid point 16 (10/90) ======================= q-point: ( 0.27 -0.02 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 28.972 8.733 15.539) 34.016 2.708 ( 7.314 17.746 21.676) 28.953 3.359 ( 9.690 5.224 -8.177) 13.713 3.720 ( -2.866 -0.096 2.324) 3.691 3.871 ( 2.538 14.583 4.022) 15.339 3.948 ( 3.255 20.747 14.879) 25.737 4.098 ( 1.393 6.923 9.615) 11.930 4.382 ( 4.760 5.813 -13.331) 15.303 4.660 ( 2.415 -0.657 10.673) 10.962 5.078 ( -7.835 -14.303 -9.226) 18.737 5.630 ( -3.376 -2.626 1.981) 4.713 5.848 ( -2.380 -0.857 4.226) 4.925 6.837 ( 2.101 6.672 -1.061) 7.075 6.894 ( 2.433 0.552 -10.670) 10.958 7.162 ( 2.393 0.014 2.485) 3.450 7.505 ( -5.862 4.718 7.896) 10.907 7.683 ( 1.130 -3.538 7.270) 8.163 8.393 ( -2.964 -10.062 2.638) 10.816 8.605 ( -4.772 -8.885 -1.234) 10.161 9.104 ( -4.407 -10.548 -3.390) 11.923 10.090 ( 4.613 1.715 9.952) 11.102 10.921 ( -2.401 2.814 -5.946) 7.002 11.707 ( 2.459 -8.307 -7.118) 11.212 12.281 ( 5.068 9.112 -2.526) 10.728 12.311 ( -3.877 3.029 -8.093) 9.471 13.316 ( -2.527 -6.630 -15.438) 16.990 14.393 ( 0.679 1.786 18.359) 18.458 15.109 ( -5.017 -5.909 16.208) 17.966 22.538 ( -0.425 -0.296 1.752) 1.827 23.001 ( -8.390 -7.742 2.083) 11.604 23.644 ( 9.450 1.343 -6.710) 11.667 23.959 ( 9.255 11.365 -17.933) 23.160 24.859 ( 2.513 -0.005 -8.032) 8.416 25.382 ( 1.800 -3.734 1.345) 4.358 25.523 ( -1.249 -2.556 -2.582) 3.841 26.429 ( -11.015 -0.187 14.042) 17.848 ======================= Grid point 17 (11/90) ======================= q-point: ( 0.27 -0.02 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.695 ( 28.265 9.436 8.664) 31.033 3.176 ( 10.407 2.854 16.891) 20.044 3.372 ( -1.710 -7.224 0.540) 7.444 3.714 ( 4.710 -12.120 -2.016) 13.158 3.930 ( 4.800 -5.565 -2.155) 7.658 4.255 ( 3.369 8.178 -2.811) 9.280 4.445 ( 2.689 12.717 14.215) 19.262 4.564 ( -0.375 2.786 -10.508) 10.878 4.639 ( -7.016 -5.735 3.386) 9.674 4.796 ( -2.052 8.175 1.802) 8.619 5.438 ( -4.872 -4.829 3.178) 7.560 5.781 ( -6.381 3.693 6.331) 9.718 6.951 ( 3.552 -1.107 -6.550) 7.533 6.987 ( 3.009 0.829 -2.875) 4.243 7.167 ( 0.674 -1.992 -0.032) 2.103 7.585 ( -3.496 12.781 9.374) 16.231 7.682 ( 0.642 -0.502 2.670) 2.791 8.108 ( -11.396 -4.182 1.944) 12.293 8.441 ( 5.097 -3.244 0.702) 6.083 8.797 ( -6.167 -6.888 1.990) 9.457 10.272 ( 9.232 0.883 4.731) 10.411 10.720 ( -2.850 -10.676 3.436) 11.571 11.732 ( 0.842 2.994 -9.782) 10.264 12.226 ( -7.022 3.710 -4.515) 9.136 12.633 ( 9.857 4.805 -10.133) 14.931 13.100 ( -5.766 -4.859 -11.837) 14.035 14.546 ( 4.379 6.194 14.301) 16.188 14.852 ( -7.741 -5.155 16.922) 19.310 22.560 ( 1.821 1.651 0.838) 2.597 22.716 ( -5.506 -5.118 1.632) 7.693 23.823 ( 8.890 -3.713 -10.189) 14.023 24.267 ( 7.333 1.019 -11.792) 13.924 24.917 ( 6.154 -3.655 -3.342) 7.899 25.357 ( 0.917 -1.393 0.120) 1.672 25.431 ( -1.795 -2.040 -1.620) 3.164 26.247 ( -14.827 9.564 10.869) 20.722 ======================= Grid point 21 (12/90) ======================= q-point: ( 0.27 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( -14.560 14.560 22.741) 30.678 1.679 ( -20.146 20.146 20.015) 34.818 2.954 ( -7.375 7.375 39.983) 41.321 3.104 ( -9.332 9.332 16.975) 21.502 3.403 ( -7.521 7.521 -5.272) 11.871 3.501 ( -11.167 11.167 4.582) 16.444 4.019 ( 5.619 -5.619 0.274) 7.951 4.263 ( -2.729 2.729 -11.605) 12.229 4.487 ( -5.514 5.514 7.010) 10.486 5.540 ( 6.181 -6.181 2.266) 9.030 5.696 ( -0.308 0.308 -0.989) 1.081 5.935 ( 1.396 -1.396 4.165) 4.609 6.578 ( -3.764 3.764 4.098) 6.718 6.863 ( -0.803 0.803 -17.167) 17.204 7.299 ( 1.904 -1.904 3.894) 4.734 7.333 ( 1.395 -1.395 4.095) 4.546 8.062 ( 9.770 -9.770 -0.781) 13.839 8.813 ( 5.302 -5.302 0.850) 7.546 8.855 ( 4.210 -4.210 0.059) 5.954 9.486 ( 5.963 -5.963 -8.081) 11.680 10.014 ( -2.026 2.026 11.899) 12.239 10.391 ( -13.697 13.697 -5.340) 20.093 11.844 ( -6.015 6.015 -3.148) 9.070 12.229 ( 3.680 -3.680 -6.210) 8.103 12.256 ( 1.757 -1.757 -7.818) 8.204 13.508 ( 2.282 -2.282 -18.273) 18.555 14.704 ( 14.806 -14.806 20.576) 29.357 15.303 ( 3.237 -3.237 14.766) 15.460 22.557 ( 0.722 -0.722 1.803) 2.072 23.118 ( -17.902 17.902 -14.803) 29.328 23.318 ( 5.952 -5.952 -2.729) 8.848 23.596 ( -5.545 5.545 -0.764) 7.879 24.822 ( -1.125 1.125 -9.971) 10.097 25.507 ( 0.178 -0.178 1.853) 1.870 25.523 ( -0.604 0.604 -7.918) 7.964 26.770 ( 11.515 -11.515 14.673) 21.920 ======================= Grid point 22 (13/90) ======================= q-point: ( 0.40 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( -0.000 5.915 18.183) 19.121 3.008 ( 0.000 -0.178 -12.925) 12.927 3.069 ( -0.000 18.397 18.052) 25.775 3.762 ( 0.000 -6.636 -0.902) 6.697 3.892 ( -0.000 9.736 4.005) 10.528 3.978 ( -0.000 16.275 -1.419) 16.336 4.133 ( -0.000 3.864 -5.483) 6.708 4.592 ( -0.000 9.882 27.029) 28.779 4.853 ( -0.000 -0.442 5.111) 5.130 4.987 ( 0.000 -12.304 -2.521) 12.560 5.704 ( 0.000 -0.691 0.527) 0.869 5.941 ( -0.000 -0.902 2.750) 2.894 6.627 ( 0.000 2.359 -9.510) 9.799 6.829 ( -0.000 4.010 0.953) 4.121 7.131 ( 0.000 -2.347 -3.154) 3.932 7.646 ( 0.000 -5.002 -3.692) 6.217 7.780 ( -0.000 9.448 8.498) 12.707 8.471 ( 0.000 -8.153 2.156) 8.433 8.604 ( 0.000 -10.692 -4.433) 11.575 9.087 ( 0.000 -5.326 -2.576) 5.916 10.269 ( -0.000 0.750 9.692) 9.721 10.879 ( -0.000 9.153 -1.070) 9.215 11.508 ( 0.000 -9.730 -7.278) 12.151 12.188 ( 0.000 1.022 -7.366) 7.436 12.209 ( -0.000 6.225 0.549) 6.249 13.085 ( 0.000 -4.310 -9.596) 10.519 14.687 ( -0.000 -2.186 10.334) 10.563 15.420 ( -0.000 -3.526 8.340) 9.055 22.584 ( -0.000 -0.560 1.509) 1.609 23.207 ( 0.000 -8.476 6.565) 10.721 23.445 ( -0.000 13.291 -16.484) 21.175 23.495 ( -0.000 0.974 -1.276) 1.605 24.687 ( 0.000 0.488 -5.376) 5.398 25.366 ( 0.000 -1.317 -0.853) 1.569 25.495 ( 0.000 -1.492 -1.461) 2.088 26.756 ( -0.000 -2.578 7.028) 7.486 ======================= Grid point 23 (14/90) ======================= q-point: ( 0.40 -0.03 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 25.334 5.717 13.446) 29.245 3.075 ( 7.304 -0.106 -12.758) 14.702 3.424 ( 5.756 6.934 11.135) 14.325 3.554 ( -1.896 -11.311 -0.802) 11.496 3.946 ( -0.381 -18.577 0.839) 18.600 4.103 ( 1.608 7.287 -5.033) 9.001 4.248 ( 3.170 3.340 -9.005) 10.114 4.711 ( -0.742 -2.406 4.885) 5.496 4.838 ( -0.854 13.568 4.480) 14.314 4.995 ( 1.178 3.348 16.140) 16.525 5.604 ( -5.447 -2.948 1.775) 6.442 5.950 ( -2.174 3.612 2.002) 4.667 6.697 ( 3.835 -0.008 -8.275) 9.121 6.880 ( -0.405 0.551 -3.946) 4.005 7.101 ( 2.584 -2.726 -2.934) 4.766 7.599 ( 0.995 -0.531 -1.164) 1.620 7.899 ( -3.438 4.923 4.605) 7.567 8.330 ( -7.866 -5.752 0.878) 9.784 8.433 ( 2.333 2.445 5.366) 6.342 8.954 ( -4.024 -3.621 2.434) 5.936 10.298 ( 1.774 0.559 7.454) 7.682 10.823 ( -1.304 -10.006 2.496) 10.395 11.521 ( 2.336 5.634 -6.755) 9.101 12.182 ( -2.152 1.008 -7.486) 7.854 12.345 ( 4.706 1.267 -4.223) 6.449 12.993 ( -2.229 -1.814 -6.182) 6.818 14.723 ( 1.326 3.840 8.366) 9.300 15.289 ( -5.834 -2.607 11.227) 12.918 22.568 ( -0.176 0.058 1.363) 1.375 22.916 ( -6.956 -7.691 5.475) 11.726 23.508 ( 2.787 1.029 -8.622) 9.119 23.844 ( 12.751 2.675 -8.554) 15.586 24.724 ( 4.215 -1.352 -4.097) 6.032 25.345 ( 0.356 -1.170 0.202) 1.240 25.448 ( -1.162 -1.496 -0.097) 1.896 26.676 ( -9.737 5.369 5.538) 12.422 ======================= Grid point 24 (15/90) ======================= q-point: (-0.60 -0.03 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.033 ( 10.767 -10.766 9.145) 17.761 3.054 ( 10.963 -10.963 11.186) 19.118 3.223 ( 7.921 -7.921 -13.814) 17.784 3.495 ( 10.669 -10.669 -15.277) 21.471 3.724 ( 1.094 -1.094 15.096) 15.176 4.206 ( -3.771 3.771 -12.337) 13.441 4.362 ( 1.551 -1.551 -8.286) 8.572 4.617 ( 0.714 -0.714 5.970) 6.055 5.048 ( 0.801 -0.801 16.801) 16.839 5.057 ( -9.504 9.504 2.087) 13.602 5.461 ( -1.253 1.253 3.990) 4.366 5.971 ( -4.586 4.586 2.279) 6.875 6.748 ( 3.467 -3.467 -8.964) 10.218 6.859 ( 1.409 -1.409 -6.209) 6.521 7.118 ( 1.565 -1.565 0.227) 2.225 7.599 ( 1.329 -1.329 -4.070) 4.483 7.948 ( 3.129 -3.129 -5.736) 7.245 8.121 ( -11.146 11.146 12.969) 20.412 8.552 ( -2.798 2.798 6.346) 7.479 8.832 ( -1.588 1.588 5.650) 6.080 10.343 ( 1.883 -1.883 4.375) 5.122 10.661 ( 5.469 -5.469 5.474) 9.476 11.628 ( -2.983 2.983 -5.581) 6.996 12.164 ( -2.139 2.139 -7.361) 7.959 12.413 ( 5.299 -5.299 -8.246) 11.142 12.946 ( -2.443 2.443 -3.237) 4.734 14.814 ( -0.759 0.759 6.167) 6.260 15.163 ( -4.063 4.063 13.650) 14.810 22.586 ( 0.032 -0.032 -0.327) 0.330 22.734 ( 0.127 -0.127 6.202) 6.204 23.554 ( 3.245 -3.245 -8.949) 10.057 24.012 ( 6.005 -6.005 -7.925) 11.617 24.767 ( 5.838 -5.838 -1.925) 8.478 25.334 ( 0.572 -0.572 -0.326) 0.871 25.415 ( -1.061 1.061 0.774) 1.689 26.623 ( -11.528 11.528 4.500) 16.913 ======================= Grid point 27 (16/90) ======================= q-point: ( 0.40 -0.03 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( -4.885 24.422 19.690) 31.749 2.636 ( -26.848 4.287 17.952) 32.580 3.121 ( -1.315 9.838 -7.631) 12.520 3.530 ( -18.208 -0.041 -6.329) 19.277 3.737 ( -10.285 5.711 9.389) 15.052 3.899 ( 5.073 -1.133 2.484) 5.761 4.108 ( -4.044 3.128 0.309) 5.122 4.405 ( -10.488 5.221 32.944) 34.965 4.791 ( -6.314 3.200 6.306) 9.480 5.281 ( 15.787 -5.559 -4.522) 17.337 5.656 ( 0.315 -3.948 -1.645) 4.289 5.974 ( 3.063 -1.567 3.840) 5.155 6.607 ( -3.194 3.176 -10.524) 11.447 6.739 ( -4.309 0.738 2.704) 5.140 7.245 ( 4.749 4.474 -0.581) 6.550 7.506 ( -5.877 -6.829 3.566) 9.689 7.806 ( 3.571 1.144 -5.306) 6.497 8.634 ( 10.624 -5.127 -1.170) 11.854 8.742 ( 6.970 -4.138 -1.537) 8.250 9.170 ( 6.672 -4.247 -7.701) 11.039 10.268 ( -0.891 1.559 9.198) 9.372 10.632 ( -12.107 2.487 0.529) 12.371 11.747 ( 6.271 2.807 -8.646) 11.044 12.104 ( -2.377 -0.918 -2.588) 3.632 12.154 ( -3.181 1.253 -1.796) 3.862 13.150 ( 3.685 -1.963 -10.999) 11.765 14.780 ( 7.613 -2.967 10.678) 13.446 15.435 ( 3.809 -4.793 6.005) 8.576 22.576 ( 0.393 -1.313 1.132) 1.778 23.133 ( -4.705 -4.111 -10.895) 12.560 23.249 ( -3.758 3.081 1.304) 5.032 23.685 ( -3.351 11.017 0.282) 11.519 24.700 ( -2.158 3.275 -5.319) 6.608 25.396 ( 0.262 0.993 -4.112) 4.238 25.505 ( 0.368 -0.606 -1.601) 1.751 26.776 ( 9.632 -9.716 8.219) 15.960 ======================= Grid point 29 (17/90) ======================= q-point: (-0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( 0.000 -0.550 -4.129) 4.165 2.823 ( -0.000 0.451 1.498) 1.564 3.346 ( 0.000 -11.684 -9.492) 15.053 3.700 ( -0.000 3.502 6.425) 7.317 3.957 ( 0.000 -16.704 0.342) 16.708 3.994 ( 0.000 -0.978 -5.664) 5.748 4.091 ( 0.000 -0.168 -1.297) 1.308 4.781 ( -0.000 6.555 4.208) 7.790 4.938 ( -0.000 1.744 -0.199) 1.755 5.068 ( 0.000 1.189 -6.711) 6.815 5.696 ( 0.000 -0.957 1.015) 1.395 5.978 ( -0.000 2.372 -0.860) 2.523 6.550 ( 0.000 -2.057 -1.550) 2.576 6.855 ( 0.000 -0.873 -1.580) 1.806 7.035 ( -0.000 1.201 3.426) 3.631 7.588 ( -0.000 0.279 1.236) 1.268 7.919 ( 0.000 -6.864 -4.803) 8.377 8.483 ( -0.000 5.424 1.484) 5.623 8.495 ( -0.000 6.902 5.836) 9.039 9.042 ( -0.000 0.465 2.137) 2.186 10.380 ( 0.000 -0.024 -0.340) 0.341 10.869 ( 0.000 -10.053 0.687) 10.076 11.423 ( -0.000 8.639 0.639) 8.663 12.110 ( 0.000 -0.342 -0.408) 0.532 12.236 ( 0.000 -2.924 -2.166) 3.639 12.968 ( -0.000 1.589 1.803) 2.404 14.795 ( -0.000 2.931 -0.461) 2.967 15.487 ( -0.000 0.420 1.751) 1.801 22.596 ( -0.000 -0.044 0.347) 0.350 23.170 ( 0.000 -12.362 10.677) 16.335 23.386 ( -0.000 8.212 -10.853) 13.610 23.487 ( 0.000 0.198 -0.649) 0.678 24.631 ( 0.000 -0.614 0.010) 0.614 25.350 ( 0.000 -0.431 0.590) 0.731 25.470 ( -0.000 0.031 1.026) 1.026 26.832 ( -0.000 3.649 -0.572) 3.694 ======================= Grid point 30 (18/90) ======================= q-point: (-0.46 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( 24.697 -1.591 -12.060) 27.530 2.913 ( 5.411 -4.819 -1.939) 7.501 3.031 ( 6.802 -18.823 -9.579) 22.188 3.364 ( -2.528 -20.930 9.417) 23.090 3.913 ( -1.115 5.686 0.317) 5.803 3.961 ( 2.809 -4.326 -10.870) 12.032 4.156 ( 2.595 1.373 -5.338) 6.092 4.743 ( 3.349 -7.361 8.784) 11.940 4.986 ( 3.460 -4.078 -18.073) 18.847 5.227 ( -4.366 14.493 1.266) 15.189 5.610 ( -4.894 -0.786 2.774) 5.681 6.034 ( -1.629 3.840 -1.928) 4.596 6.531 ( 3.494 -3.539 -3.051) 5.835 6.792 ( -1.872 -1.387 -2.556) 3.458 7.140 ( 3.990 2.871 7.657) 9.099 7.539 ( -3.507 -2.649 -1.288) 4.579 7.784 ( 3.325 -5.580 -3.224) 7.251 8.553 ( -8.110 9.929 7.486) 14.846 8.688 ( -0.846 8.233 4.012) 9.197 9.023 ( -3.393 1.727 6.815) 7.806 10.375 ( 0.061 -0.218 -0.789) 0.820 10.648 ( 2.449 -9.865 0.580) 10.181 11.627 ( 0.614 6.729 2.435) 7.182 12.080 ( -1.453 -0.514 -2.294) 2.763 12.187 ( 3.866 -5.177 -4.057) 7.629 12.999 ( -1.653 2.666 3.957) 5.050 14.888 ( -1.130 5.374 -0.450) 5.510 15.452 ( -4.696 2.253 4.402) 6.819 22.586 ( -0.644 0.246 0.092) 0.696 22.909 ( -0.334 -8.293 9.516) 12.627 23.363 ( -2.155 1.366 -7.439) 7.864 23.722 ( 10.856 -2.607 -3.600) 11.731 24.643 ( 3.343 -2.353 0.224) 4.094 25.336 ( 0.458 -1.137 1.728) 2.119 25.468 ( -0.830 0.748 1.884) 2.190 26.869 ( -8.452 8.961 -1.181) 12.375 ======================= Grid point 33 (19/90) ======================= q-point: ( 0.54 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( -0.752 25.668 4.678) 26.102 2.907 ( 0.635 7.478 -1.795) 7.717 3.384 ( -11.495 3.763 8.511) 14.789 3.683 ( 1.772 -1.737 -6.205) 6.683 3.944 ( -16.536 -0.242 1.517) 16.608 4.004 ( -0.411 0.216 3.266) 3.299 4.151 ( 0.754 5.074 1.268) 5.284 4.782 ( 8.295 -0.612 -4.392) 9.406 4.952 ( 1.091 1.400 -0.912) 1.996 5.080 ( -0.290 1.515 7.675) 7.829 5.632 ( -0.976 -5.412 -1.114) 5.611 5.961 ( 2.480 -1.774 0.812) 3.155 6.596 ( -2.216 3.841 1.618) 4.720 6.824 ( -1.100 -1.426 0.484) 1.864 7.091 ( 1.557 4.113 -2.848) 5.239 7.580 ( -1.402 -0.577 0.204) 1.529 7.897 ( -3.906 -1.868 3.866) 5.804 8.390 ( 4.109 -8.270 -4.172) 10.133 8.515 ( 6.854 1.283 -2.615) 7.447 9.000 ( 0.561 -3.998 -2.133) 4.567 10.379 ( -0.084 0.368 0.274) 0.466 10.850 ( -7.669 -1.970 -0.298) 7.924 11.470 ( 6.483 4.393 -1.397) 7.955 12.090 ( -0.278 -2.046 0.834) 2.227 12.283 ( -3.090 4.461 2.043) 5.799 12.949 ( 1.712 -1.957 -1.811) 3.169 14.801 ( 2.491 0.659 0.777) 2.691 15.421 ( 0.755 -6.105 -1.733) 6.391 22.583 ( 0.100 -1.010 -0.028) 1.015 23.043 ( -3.742 -10.766 -5.769) 12.774 23.355 ( -0.267 5.060 4.397) 6.709 23.740 ( 0.191 13.423 2.049) 13.580 24.687 ( -1.446 6.235 -0.264) 6.406 25.352 ( -0.383 0.269 -0.684) 0.829 25.461 ( -0.009 -0.817 -1.169) 1.427 26.722 ( 4.275 -10.431 0.885) 11.308 ======================= Grid point 34 (20/90) ======================= q-point: ( 0.54 -0.04 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( -10.628 10.628 16.851) 22.580 3.135 ( -17.264 17.264 11.549) 27.009 3.209 ( -10.269 10.269 -8.073) 16.616 3.357 ( -6.744 6.744 -9.564) 13.506 3.875 ( 2.226 -2.226 -1.076) 3.326 3.995 ( -0.197 0.197 8.165) 8.170 4.235 ( -4.322 4.322 4.296) 7.471 4.816 ( -2.384 2.384 -11.050) 11.553 5.075 ( 9.414 -9.414 0.780) 13.336 5.077 ( -4.270 4.270 15.149) 16.308 5.530 ( 1.929 -1.929 -2.913) 3.991 5.977 ( 3.881 -3.881 1.507) 5.691 6.610 ( -3.911 3.911 2.881) 6.236 6.793 ( -1.952 1.952 0.453) 2.797 7.188 ( -0.345 0.345 -6.942) 6.959 7.508 ( -0.922 0.922 4.928) 5.097 7.847 ( -2.710 2.710 3.961) 5.511 8.341 ( 11.719 -11.719 -8.603) 18.673 8.638 ( 3.978 -3.978 -2.192) 6.037 8.942 ( 3.796 -3.796 -5.407) 7.620 10.391 ( -1.291 1.291 0.410) 1.871 10.713 ( -3.803 3.803 -0.036) 5.378 11.623 ( 1.278 -1.278 -4.652) 4.991 12.047 ( 1.538 -1.538 3.389) 4.026 12.295 ( -6.211 6.211 3.725) 9.540 12.949 ( 3.129 -3.129 -3.559) 5.679 14.857 ( 1.719 -1.719 2.169) 3.258 15.341 ( 5.317 -5.317 -3.904) 8.472 22.575 ( 0.412 -0.412 0.791) 0.982 22.877 ( 2.344 -2.344 -7.476) 8.178 23.407 ( -5.269 5.269 4.612) 8.763 23.888 ( -4.619 4.619 3.809) 7.562 24.762 ( -8.121 8.121 -0.928) 11.523 25.349 ( -0.782 0.782 -1.986) 2.273 25.448 ( 0.921 -0.921 -2.335) 2.673 26.644 ( 12.477 -12.477 2.349) 17.801 ======================= Grid point 36 (21/90) ======================= q-point: (-0.33 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 0.000 -4.907 -21.366) 21.922 2.599 ( 0.000 -27.476 -19.706) 33.812 3.010 ( -0.000 0.422 9.185) 9.194 3.544 ( 0.000 -19.628 4.220) 20.077 3.665 ( 0.000 -12.270 -9.818) 15.714 3.899 ( -0.000 4.366 -5.299) 6.866 4.088 ( -0.000 -0.440 1.846) 1.898 4.347 ( 0.000 -12.302 -33.536) 35.721 4.757 ( 0.000 -7.056 -5.957) 9.235 5.336 ( -0.000 16.270 5.127) 17.058 5.703 ( 0.000 -0.338 0.380) 0.508 5.988 ( -0.000 2.955 -3.769) 4.790 6.570 ( -0.000 -2.957 11.156) 11.541 6.737 ( 0.000 -4.612 -4.130) 6.190 7.193 ( -0.000 4.717 1.045) 4.831 7.600 ( 0.000 -7.696 -6.760) 10.244 7.775 ( -0.000 6.397 10.893) 12.632 8.681 ( -0.000 10.797 -0.057) 10.797 8.792 ( -0.000 7.092 2.769) 7.614 9.215 ( -0.000 6.913 8.179) 10.709 10.254 ( 0.000 -0.752 -10.510) 10.537 10.605 ( 0.000 -14.796 -0.787) 14.817 11.713 ( -0.000 6.535 7.686) 10.088 12.093 ( 0.000 -3.329 -1.162) 3.526 12.164 ( -0.000 -1.294 6.926) 7.046 13.170 ( -0.000 3.603 11.213) 11.777 14.814 ( -0.000 10.018 -9.553) 13.843 15.489 ( 0.000 3.128 -6.034) 6.797 22.594 ( 0.000 0.405 -1.047) 1.122 23.095 ( 0.000 -17.276 11.160) 20.567 23.375 ( -0.000 5.124 -3.412) 6.156 23.480 ( 0.000 -0.509 0.316) 0.599 24.668 ( -0.000 -1.209 5.698) 5.825 25.385 ( -0.000 0.210 3.596) 3.603 25.512 ( -0.000 0.362 1.661) 1.700 26.881 ( -0.000 8.945 -7.367) 11.588 ======================= Grid point 37 (22/90) ======================= q-point: (-0.33 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 12.314 -12.314 -22.239) 28.246 2.086 ( 16.424 -16.424 -20.050) 30.684 3.096 ( 2.520 -2.520 3.518) 5.008 3.252 ( 6.993 -6.993 9.592) 13.778 3.527 ( 9.100 -9.100 -12.390) 17.864 4.011 ( 3.395 -3.395 -21.171) 21.708 4.011 ( -4.049 4.049 -1.228) 5.857 4.243 ( 5.670 -5.670 -23.575) 24.901 4.662 ( 5.257 -5.257 -4.889) 8.898 5.528 ( -7.835 7.835 2.642) 11.391 5.671 ( -1.354 1.354 2.042) 2.800 6.023 ( -1.552 1.552 -4.286) 4.816 6.544 ( 2.720 -2.720 11.946) 12.550 6.675 ( 1.813 -1.813 -5.409) 5.986 7.347 ( -1.904 1.904 0.600) 2.758 7.417 ( -0.610 0.610 -4.090) 4.180 7.863 ( -1.176 1.176 14.657) 14.751 8.811 ( -5.638 5.638 1.441) 8.102 8.849 ( -3.771 3.771 0.735) 5.384 9.294 ( -4.775 4.775 10.839) 12.771 10.250 ( 0.822 -0.822 -10.239) 10.305 10.420 ( 7.683 -7.683 -5.117) 12.010 11.767 ( 2.439 -2.439 4.290) 5.504 12.111 ( -0.952 0.952 5.555) 5.716 12.116 ( -0.023 0.023 3.917) 3.918 13.206 ( -1.830 1.830 11.651) 11.935 14.958 ( -8.111 8.111 -6.236) 13.057 15.508 ( -3.100 3.100 -5.294) 6.873 22.587 ( -0.725 0.725 -0.955) 1.402 22.894 ( 11.699 -11.699 8.396) 18.554 23.327 ( -6.060 6.060 -2.698) 8.985 23.594 ( 5.651 -5.651 -0.728) 8.025 24.660 ( 1.489 -1.489 5.773) 6.145 25.385 ( 0.955 -0.955 5.384) 5.551 25.514 ( -0.497 0.497 0.856) 1.107 26.977 ( -8.500 8.500 -6.530) 13.680 ======================= Grid point 39 (23/90) ======================= q-point: (-0.33 -0.04 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 5.894 24.923 -16.752) 30.602 3.026 ( 8.164 4.055 -2.339) 9.411 3.209 ( 9.968 10.990 -1.314) 14.895 3.736 ( -6.455 -2.484 0.189) 6.919 3.904 ( 11.733 1.216 -1.740) 11.923 3.994 ( 12.811 1.236 1.090) 12.916 4.188 ( 3.668 4.936 5.303) 8.121 4.621 ( 8.632 2.757 -27.518) 28.972 4.876 ( -4.125 1.567 -1.897) 4.803 4.944 ( -8.178 -3.624 -2.060) 9.179 5.647 ( -0.999 -4.972 0.172) 5.074 5.922 ( -1.113 -1.970 -2.938) 3.708 6.668 ( 2.537 3.601 8.981) 10.003 6.832 ( 4.014 0.844 0.425) 4.123 7.169 ( -3.319 3.130 2.505) 5.205 7.590 ( 1.622 -4.399 -0.099) 4.690 7.791 ( 3.467 0.343 -5.561) 6.562 8.434 ( -7.355 -5.063 -0.596) 8.949 8.563 ( -10.101 -2.528 2.629) 10.739 9.044 ( -5.320 -4.120 2.500) 7.179 10.285 ( 0.749 1.873 -8.318) 8.559 10.855 ( 7.340 -2.277 1.011) 7.751 11.558 ( -8.990 4.510 6.723) 12.098 12.154 ( 1.812 -3.186 6.563) 7.517 12.261 ( 6.085 4.769 -0.185) 7.733 13.063 ( -4.417 -2.180 9.400) 10.612 14.688 ( -1.110 0.273 -10.437) 10.499 15.356 ( -3.755 -5.837 -8.058) 10.635 22.570 ( -0.191 -1.062 -1.263) 1.661 23.060 ( -6.188 -11.012 -3.089) 13.004 23.436 ( 7.254 6.176 11.157) 14.671 23.755 ( 4.356 13.592 3.869) 14.788 24.733 ( 0.735 5.143 4.334) 6.766 25.375 ( -1.541 0.831 1.325) 2.196 25.487 ( -1.673 -0.746 1.317) 2.256 26.642 ( -2.562 -10.896 -7.234) 13.327 ======================= Grid point 40 (24/90) ======================= q-point: (-0.33 -0.04 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.908 ( 7.255 25.257 -11.896) 28.846 3.282 ( -2.386 12.033 8.804) 15.100 3.458 ( -7.401 -1.037 -10.273) 12.703 3.630 ( 0.086 9.131 5.304) 10.560 3.936 ( -15.974 -0.466 -1.914) 16.095 4.125 ( 0.843 0.133 8.743) 8.784 4.320 ( 6.049 3.444 5.866) 9.103 4.653 ( -1.701 -5.999 -2.886) 6.871 4.824 ( 9.986 0.141 -10.181) 14.261 5.027 ( 3.043 0.692 -16.281) 16.578 5.495 ( -3.248 -3.383 -2.443) 5.288 5.874 ( 3.922 -5.280 -2.910) 7.193 6.791 ( -0.220 4.938 8.134) 9.518 6.901 ( -1.717 2.387 5.534) 6.266 7.155 ( -2.651 2.925 0.302) 3.959 7.628 ( 0.633 1.765 2.173) 2.870 7.816 ( 8.721 -4.491 -6.957) 12.026 8.108 ( -5.070 -12.825 0.564) 13.802 8.495 ( 0.924 3.695 -3.702) 5.312 8.844 ( -2.499 -6.262 -2.467) 7.179 10.368 ( -0.362 4.973 -4.197) 6.518 10.775 ( -4.236 -3.449 -1.681) 5.716 11.590 ( -0.516 4.467 3.681) 5.811 12.112 ( 2.845 -4.709 6.029) 8.162 12.479 ( 0.203 7.964 5.359) 9.601 12.923 ( -1.109 -4.654 5.444) 7.248 14.767 ( 3.458 3.066 -7.334) 8.668 15.134 ( -1.417 -8.593 -10.618) 13.733 22.572 ( 1.033 0.761 -0.270) 1.312 22.769 ( -3.085 -6.640 -3.509) 8.119 23.624 ( -2.765 7.566 8.801) 11.931 24.038 ( 2.903 4.431 9.337) 10.735 24.909 ( -5.653 14.639 -0.901) 15.719 25.356 ( -2.021 0.625 0.199) 2.125 25.415 ( -1.471 -1.970 -0.290) 2.476 26.398 ( 8.882 -16.776 -4.291) 19.461 ======================= Grid point 43 (25/90) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 0.000 -4.436 -26.286) 26.658 1.562 ( 0.000 -29.983 -22.874) 37.712 2.890 ( 0.000 -11.276 -55.520) 56.653 2.996 ( 0.000 -5.846 -8.680) 10.465 3.317 ( 0.000 -7.411 1.758) 7.616 3.389 ( 0.000 -13.325 1.193) 13.378 4.110 ( -0.000 5.239 0.152) 5.241 4.200 ( -0.000 -0.438 10.696) 10.705 4.431 ( 0.000 -8.553 -6.496) 10.740 5.627 ( -0.000 4.430 0.261) 4.437 5.666 ( 0.000 -0.004 -4.398) 4.398 5.949 ( 0.000 1.315 -4.210) 4.410 6.540 ( 0.000 -4.329 -5.031) 6.637 6.853 ( -0.000 -0.378 18.342) 18.346 7.285 ( -0.000 6.665 -3.047) 7.329 7.390 ( 0.000 -2.432 -4.067) 4.739 8.181 ( -0.000 15.274 6.895) 16.758 8.868 ( -0.000 6.408 0.100) 6.408 8.892 ( -0.000 2.566 -0.821) 2.695 9.549 ( -0.000 6.483 8.373) 10.589 9.985 ( 0.000 -1.177 -12.737) 12.792 10.236 ( 0.000 -21.163 0.352) 21.166 11.780 ( 0.000 -5.703 2.065) 6.066 12.235 ( -0.000 6.093 7.333) 9.534 12.303 ( -0.000 -0.986 8.448) 8.506 13.531 ( -0.000 2.223 18.532) 18.665 14.891 ( -0.000 23.335 -14.614) 27.533 15.342 ( 0.000 2.466 -14.752) 14.956 22.570 ( 0.000 0.365 -2.015) 2.048 22.889 ( 0.000 -25.003 10.658) 27.180 23.442 ( -0.000 3.163 0.839) 3.272 23.484 ( -0.000 -0.538 1.188) 1.305 24.810 ( -0.000 -0.762 10.174) 10.203 25.490 ( -0.000 1.706 1.886) 2.543 25.531 ( -0.000 -2.046 4.183) 4.657 26.906 ( -0.000 12.540 -11.756) 17.189 ======================= Grid point 45 (26/90) ======================= q-point: (-0.20 -0.05 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 7.890 27.928 -18.736) 34.544 2.257 ( 27.000 8.671 -19.788) 34.580 3.181 ( 12.080 4.699 -8.119) 15.294 3.372 ( 18.501 10.022 -26.519) 33.852 3.611 ( 12.459 6.880 1.351) 14.296 3.788 ( 12.941 6.457 -4.359) 15.105 3.923 ( -1.488 -6.356 -4.760) 8.079 4.304 ( 2.181 5.036 12.169) 13.349 4.615 ( 5.358 2.382 -6.739) 8.933 5.364 ( -11.670 -7.777 2.838) 14.308 5.674 ( -1.920 -0.884 0.655) 2.213 5.892 ( -2.649 -1.759 -4.001) 5.110 6.690 ( 6.856 2.733 -1.954) 7.635 6.880 ( 0.797 1.693 14.264) 14.386 7.196 ( -4.071 3.415 -4.037) 6.674 7.399 ( 4.884 -5.552 -6.185) 9.641 7.845 ( -10.433 -3.348 -5.167) 12.114 8.630 ( -11.640 -3.860 -1.138) 12.316 8.753 ( -5.798 -5.368 -0.302) 7.907 9.319 ( -9.879 -5.069 6.818) 13.030 10.054 ( 1.846 3.809 -10.925) 11.717 10.706 ( 15.100 3.100 9.703) 18.214 11.938 ( -5.593 3.841 9.530) 11.698 12.103 ( 1.893 3.169 -1.822) 4.117 12.273 ( 1.538 -5.467 7.320) 9.265 13.436 ( -4.819 -2.393 17.328) 18.144 14.447 ( -7.936 -3.885 -22.619) 24.284 15.220 ( -4.833 -4.451 -15.072) 16.442 22.545 ( -0.461 -1.001 -1.716) 2.040 23.152 ( -6.997 -8.669 -1.421) 11.231 23.524 ( 14.144 10.179 20.093) 26.597 23.712 ( 8.038 10.454 4.613) 13.970 24.848 ( 1.089 2.139 9.079) 9.391 25.461 ( -3.375 2.228 0.195) 4.049 25.549 ( 0.345 -1.167 4.223) 4.395 26.531 ( -9.661 -11.271 -16.564) 22.242 ======================= Grid point 46 (27/90) ======================= q-point: (-0.20 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.480 ( 11.608 24.387 -11.850) 29.494 2.981 ( 14.216 20.177 -15.438) 29.112 3.537 ( -5.036 0.413 0.147) 5.055 3.662 ( 9.184 3.872 0.184) 9.969 3.948 ( 10.492 4.532 -3.904) 12.078 4.073 ( 16.192 8.168 -2.380) 18.291 4.144 ( 5.302 3.528 -17.001) 18.155 4.494 ( 5.213 5.599 12.903) 15.001 4.705 ( -0.375 0.709 -9.669) 9.702 4.881 ( -14.389 -10.977 4.401) 18.625 5.528 ( -3.919 -5.443 -1.048) 6.789 5.764 ( -2.124 -5.791 -4.878) 7.863 6.917 ( 5.909 5.700 1.251) 8.305 6.950 ( 1.131 2.901 8.796) 9.331 7.216 ( -2.426 2.630 -3.390) 4.929 7.389 ( 6.000 -5.271 -6.931) 10.575 7.690 ( -1.099 0.156 -6.988) 7.076 8.253 ( -10.195 -10.870 -0.828) 14.926 8.532 ( -4.994 -1.237 -0.348) 5.157 8.974 ( -9.812 -7.985 2.781) 12.952 10.230 ( 3.068 8.619 -6.623) 11.295 10.848 ( -0.701 -4.682 5.320) 7.121 11.774 ( -7.573 4.030 3.699) 9.342 12.160 ( 2.540 -8.929 4.806) 10.454 12.462 ( 10.690 10.595 6.175) 16.269 13.233 ( -7.060 -5.591 14.914) 17.421 14.430 ( 4.348 3.170 -16.814) 17.654 14.976 ( -6.542 -7.468 -14.958) 17.952 22.536 ( 0.724 0.406 -0.967) 1.274 22.833 ( -6.299 -7.476 -0.828) 9.811 23.874 ( -0.625 12.346 11.948) 17.192 24.119 ( 11.717 4.556 13.760) 18.638 24.961 ( 0.732 7.763 3.694) 8.628 25.443 ( -5.197 4.357 -0.526) 6.802 25.486 ( -3.149 -2.341 1.694) 4.274 26.124 ( 0.658 -17.845 -13.320) 22.278 ======================= Grid point 47 (28/90) ======================= q-point: (-0.20 -0.05 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.088 ( -2.097 2.097 -10.097) 10.523 3.126 ( -0.978 0.978 -8.115) 8.232 3.675 ( -6.514 6.513 -0.604) 9.232 3.677 ( -7.466 7.467 -7.488) 12.945 4.108 ( -6.334 6.334 2.617) 9.333 4.278 ( 2.074 -2.074 6.163) 6.825 4.460 ( 2.369 -2.369 -3.441) 4.802 4.468 ( 3.093 -3.093 -6.770) 8.060 4.592 ( 0.695 -0.695 -3.390) 3.530 4.683 ( 6.288 -6.288 2.818) 9.329 5.427 ( -3.510 3.510 -4.998) 7.044 5.640 ( 6.169 -6.169 -6.945) 11.151 7.015 ( -2.211 2.211 4.351) 5.358 7.047 ( -1.415 1.415 2.955) 3.569 7.195 ( -3.035 3.035 -2.259) 4.851 7.453 ( 8.621 -8.621 -9.561) 15.493 7.741 ( -2.822 2.822 0.291) 4.001 7.906 ( 4.987 -4.987 -2.231) 7.396 8.558 ( -4.393 4.393 0.320) 6.221 8.692 ( 1.915 -1.915 -1.590) 3.141 10.454 ( -6.055 6.055 -0.659) 8.588 10.656 ( 1.799 -1.799 -2.643) 3.669 11.782 ( -4.303 4.303 5.624) 8.286 12.070 ( 7.527 -7.527 2.572) 10.951 12.818 ( -4.453 4.453 11.957) 13.514 12.975 ( 3.133 -3.133 10.682) 11.564 14.638 ( -0.905 0.905 -12.750) 12.814 14.707 ( 2.366 -2.366 -16.457) 16.794 22.603 ( -0.375 0.375 0.251) 0.587 22.630 ( 0.824 -0.824 -1.360) 1.791 23.999 ( -7.816 7.816 12.675) 16.818 24.291 ( 4.646 -4.646 15.215) 16.573 25.134 ( -11.634 11.634 -6.312) 17.622 25.344 ( 0.974 -0.974 -0.081) 1.380 25.444 ( -3.792 3.792 1.588) 5.593 25.927 ( 15.198 -15.198 -8.069) 22.958 ======================= Grid point 51 (29/90) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 0.000 0.000 -29.832) 29.832 0.609 ( 0.000 0.000 -29.832) 29.832 1.432 ( 0.000 0.000 -70.076) 70.076 2.714 ( 0.000 0.000 -7.397) 7.397 3.302 ( -0.000 -0.000 1.653) 1.653 3.302 ( -0.000 -0.000 1.653) 1.653 3.999 ( 0.000 0.000 -12.381) 12.381 4.466 ( -0.000 -0.000 14.726) 14.726 4.466 ( -0.000 -0.000 14.726) 14.726 5.523 ( 0.000 0.000 -9.174) 9.174 5.523 ( 0.000 0.000 -9.174) 9.174 5.890 ( 0.000 0.000 -2.606) 2.606 6.407 ( 0.000 0.000 -3.022) 3.022 7.180 ( -0.000 -0.000 12.168) 12.168 7.312 ( 0.000 0.000 -1.951) 1.951 7.312 ( 0.000 0.000 -1.951) 1.951 8.742 ( -0.000 -0.000 12.181) 12.181 8.897 ( 0.000 0.000 -0.997) 0.997 8.897 ( 0.000 0.000 -0.997) 0.997 9.752 ( 0.000 0.000 -7.974) 7.974 9.752 ( 0.000 0.000 -7.974) 7.974 9.753 ( -0.000 -0.000 4.534) 4.534 11.736 ( -0.000 -0.000 0.560) 0.560 12.436 ( -0.000 -0.000 5.283) 5.283 12.436 ( -0.000 -0.000 5.283) 5.283 13.982 ( -0.000 -0.000 23.311) 23.311 14.999 ( 0.000 0.000 -21.430) 21.430 15.184 ( 0.000 0.000 -0.850) 0.850 22.535 ( 0.000 0.000 -1.602) 1.602 22.535 ( 0.000 0.000 -1.602) 1.602 23.502 ( -0.000 -0.000 1.083) 1.083 23.502 ( -0.000 -0.000 1.083) 1.083 25.023 ( -0.000 -0.000 11.139) 11.139 25.433 ( 0.000 0.000 -5.654) 5.654 25.669 ( -0.000 -0.000 7.437) 7.437 26.916 ( 0.000 0.000 -6.406) 6.406 ======================= Grid point 52 (30/90) ======================= q-point: (-0.06 -0.06 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 19.344 19.344 -16.235) 31.812 1.319 ( 24.970 24.970 -14.524) 38.183 1.926 ( 20.256 20.256 -49.180) 56.915 2.951 ( 10.694 10.694 -4.941) 15.910 3.473 ( 8.002 8.002 2.058) 11.502 3.483 ( 8.397 8.397 0.188) 11.877 3.900 ( -4.464 -4.464 -8.956) 10.957 4.545 ( 3.115 3.115 10.192) 11.104 4.559 ( 2.929 2.929 14.571) 15.148 5.432 ( -4.530 -4.530 -7.755) 10.059 5.799 ( 4.079 4.079 14.261) 15.383 5.867 ( -1.299 -1.299 -2.468) 3.076 6.519 ( 5.439 5.439 -1.435) 7.825 7.152 ( -1.189 -1.189 10.422) 10.557 7.218 ( -3.579 -3.579 -4.360) 6.680 7.264 ( -2.100 -2.100 -2.474) 3.866 7.775 ( -13.732 -13.732 -30.890) 36.487 8.790 ( -5.324 -5.324 -1.059) 7.604 8.842 ( -4.804 -4.804 -1.069) 6.878 9.613 ( -6.109 -6.109 4.586) 9.781 9.814 ( 2.694 2.694 -7.470) 8.386 10.749 ( 16.934 16.934 32.274) 40.189 11.892 ( 7.738 7.738 1.797) 11.090 12.306 ( -8.347 -8.347 -0.841) 11.834 12.391 ( -2.165 -2.165 5.035) 5.893 13.924 ( -2.893 -2.893 22.573) 22.941 14.052 ( -15.453 -15.453 -45.402) 50.388 14.937 ( -3.017 -3.017 -20.979) 21.409 22.523 ( -0.491 -0.491 -1.375) 1.541 23.293 ( -6.380 -6.380 2.179) 9.282 23.615 ( 5.356 5.356 0.825) 7.619 23.739 ( 22.943 22.943 42.603) 53.551 25.038 ( 0.700 0.700 10.861) 10.906 25.433 ( 0.069 0.069 -5.457) 5.457 25.675 ( -0.426 -0.426 6.148) 6.178 26.337 ( -15.195 -15.195 -30.606) 37.397 ======================= Grid point 53 (31/90) ======================= q-point: (-0.06 -0.06 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 19.078 19.078 -9.909) 28.742 2.353 ( 24.266 24.266 -9.269) 35.547 2.840 ( 22.837 22.837 -26.823) 41.982 3.494 ( 14.852 14.852 -1.417) 21.052 3.655 ( -7.295 -7.295 -5.724) 11.798 3.888 ( 8.918 8.918 -1.792) 12.739 3.901 ( 11.945 11.945 3.222) 17.198 4.643 ( 0.786 0.786 3.676) 3.840 4.681 ( 3.370 3.370 12.665) 13.532 5.144 ( -9.585 -9.585 -3.546) 14.011 5.707 ( -7.202 -7.202 8.163) 13.053 5.762 ( -4.114 -4.114 -2.622) 6.382 6.796 ( 7.049 7.049 2.033) 10.174 7.107 ( -0.825 -0.825 6.147) 6.257 7.152 ( 0.784 0.784 -9.145) 9.212 7.175 ( -1.640 -1.640 -3.740) 4.400 7.502 ( -1.937 -1.937 -15.694) 15.931 8.463 ( -10.407 -10.407 -1.098) 14.758 8.616 ( -5.139 -5.139 -0.963) 7.331 9.269 ( -10.263 -10.263 3.646) 14.965 10.001 ( 6.590 6.590 -5.425) 10.783 11.086 ( 0.389 0.389 19.530) 19.537 11.876 ( -7.277 -7.277 -11.469) 15.410 12.262 ( -4.067 -4.067 4.300) 7.181 12.355 ( 12.935 12.935 7.771) 19.876 13.738 ( -6.365 -6.365 20.179) 22.095 13.957 ( 4.634 4.634 -20.216) 21.252 14.758 ( -5.580 -5.580 -19.370) 20.916 22.510 ( 0.094 0.094 -0.803) 0.814 22.972 ( -7.801 -7.801 0.108) 11.033 23.919 ( 9.110 9.110 1.110) 12.932 24.351 ( 8.825 8.825 32.263) 34.593 25.079 ( 1.314 1.314 9.258) 9.443 25.445 ( 0.629 0.629 -4.921) 5.001 25.593 ( -4.018 -4.018 -1.091) 5.786 25.846 ( -9.226 -9.226 -21.321) 24.997 ======================= Grid point 54 (32/90) ======================= q-point: (-0.06 -0.06 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( 14.805 14.805 -9.262) 22.895 3.063 ( 0.349 0.349 -11.449) 11.459 3.477 ( 7.826 7.826 -0.152) 11.069 3.714 ( 19.059 19.059 -12.902) 29.882 3.945 ( -7.234 -7.234 -0.839) 10.264 4.105 ( 14.307 14.307 -0.194) 20.234 4.243 ( -2.016 -2.016 -3.316) 4.373 4.613 ( -5.046 -5.046 3.569) 7.979 4.718 ( -2.935 -2.935 3.893) 5.691 4.874 ( 3.026 3.026 14.681) 15.292 5.373 ( -5.165 -5.165 -4.833) 8.758 5.522 ( -7.309 -7.309 -4.798) 11.396 7.027 ( 3.305 3.305 -1.346) 4.863 7.080 ( -0.501 -0.501 1.315) 1.493 7.171 ( 1.125 1.125 -4.461) 4.736 7.191 ( 0.484 0.484 -4.831) 4.880 7.597 ( 6.400 6.400 -5.626) 10.657 7.989 ( -11.788 -11.788 -1.329) 16.724 8.539 ( 2.688 2.688 -0.134) 3.803 8.830 ( -10.225 -10.225 1.514) 14.540 10.350 ( 10.258 10.258 -2.169) 14.668 10.807 ( -11.188 -11.188 3.726) 16.255 11.854 ( 4.193 4.193 -1.073) 6.027 12.066 ( -5.355 -5.355 2.881) 8.102 12.906 ( 13.258 13.258 11.343) 21.914 13.396 ( -10.328 -10.328 16.010) 21.672 14.211 ( 6.947 6.947 -14.744) 17.717 14.498 ( -6.900 -6.900 -16.526) 19.192 22.552 ( 2.173 2.173 -0.205) 3.079 22.701 ( -5.205 -5.205 0.082) 7.361 24.305 ( 8.719 8.719 6.568) 13.971 24.520 ( -0.691 -0.691 21.542) 21.564 25.153 ( 2.631 2.631 2.641) 4.563 25.339 ( -6.674 -6.674 -10.483) 14.106 25.493 ( 1.784 1.784 -4.247) 4.940 25.600 ( -3.632 -3.632 -5.144) 7.269 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( -0.000 17.037 -0.000) 17.037 0.688 ( -0.000 33.086 -0.000) 33.086 1.189 ( -0.000 56.875 -0.000) 56.875 2.775 ( -0.000 12.634 -0.000) 12.634 3.371 ( -0.000 5.114 -0.000) 5.114 3.439 ( -0.000 11.351 -0.000) 11.351 3.839 ( 0.000 -2.641 0.000) 2.641 4.672 ( -0.000 1.016 -0.000) 1.016 4.689 ( -0.000 3.352 -0.000) 3.352 5.379 ( 0.000 -1.416 0.000) 1.416 5.853 ( 0.000 -1.022 0.000) 1.022 6.402 ( 0.000 -8.762 0.000) 8.762 6.433 ( -0.000 5.477 -0.000) 5.477 6.880 ( 0.000 -0.024 0.000) 0.024 7.253 ( 0.000 -3.297 0.000) 3.297 7.287 ( 0.000 -1.782 0.000) 1.782 7.298 ( -0.000 0.593 -0.000) 0.593 8.847 ( 0.000 -8.406 0.000) 8.406 8.861 ( 0.000 -2.458 0.000) 2.458 9.683 ( -0.000 1.244 -0.000) 1.244 9.732 ( 0.000 -6.452 0.000) 6.452 11.432 ( -0.000 4.573 -0.000) 4.573 11.852 ( -0.000 10.025 -0.000) 10.025 12.221 ( 0.000 -20.834 0.000) 20.834 12.500 ( -0.000 0.945 -0.000) 0.945 13.198 ( -0.000 13.284 -0.000) 13.284 14.336 ( 0.000 -3.817 0.000) 3.817 14.606 ( 0.000 -1.768 0.000) 1.768 22.514 ( 0.000 -0.369 0.000) 0.369 23.442 ( 0.000 -6.438 0.000) 6.438 23.522 ( -0.000 0.729 -0.000) 0.729 24.521 ( -0.000 10.007 -0.000) 10.007 25.118 ( 0.000 -6.610 0.000) 6.610 25.328 ( -0.000 0.000 -0.000) 0.000 25.708 ( 0.000 -2.692 0.000) 2.692 25.869 ( -0.000 2.008 -0.000) 2.008 ======================= Grid point 59 (34/90) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 48.089 8.725 0.000) 48.874 1.487 ( 13.248 26.646 -0.000) 29.758 2.333 ( 3.687 49.567 -0.000) 49.704 3.212 ( 9.919 17.328 -0.000) 19.966 3.634 ( 10.110 9.310 0.000) 13.744 3.708 ( -4.940 -4.841 -0.000) 6.916 3.790 ( 4.225 16.912 -0.000) 17.432 4.672 ( 2.301 -4.779 0.000) 5.304 4.805 ( 0.472 6.745 -0.000) 6.761 5.245 ( -7.582 -3.653 -0.000) 8.416 5.798 ( -1.977 -3.034 0.000) 3.622 6.045 ( -7.541 -12.736 0.000) 14.801 6.731 ( 9.440 6.941 0.000) 11.717 6.892 ( 0.860 0.933 -0.000) 1.269 7.176 ( -1.963 -1.639 -0.000) 2.557 7.219 ( -1.719 -2.633 0.000) 3.144 7.304 ( -0.487 1.676 -0.000) 1.745 8.585 ( -3.359 -12.463 0.000) 12.908 8.728 ( -5.618 -5.022 -0.000) 7.536 9.480 ( -5.913 -11.671 0.000) 13.083 9.794 ( 6.581 3.028 0.000) 7.244 11.556 ( -1.231 9.634 -0.000) 9.712 11.681 ( -6.332 -23.006 0.000) 23.861 12.209 ( 8.996 14.368 -0.000) 16.952 12.435 ( -7.181 0.894 -0.000) 7.236 13.544 ( 7.781 9.669 -0.000) 12.411 14.177 ( -4.669 -7.121 0.000) 8.515 14.527 ( -2.335 -3.481 0.000) 4.192 22.501 ( -0.145 -0.362 0.000) 0.390 23.147 ( -8.772 -8.241 -0.000) 12.036 23.705 ( 11.451 2.750 0.000) 11.776 24.804 ( 1.965 13.120 -0.000) 13.267 25.034 ( 9.540 -14.183 0.000) 17.093 25.335 ( 0.550 0.435 0.000) 0.701 25.588 ( -9.231 1.118 -0.000) 9.299 25.801 ( -6.210 -0.196 -0.000) 6.213 ======================= Grid point 60 (35/90) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 13.212 19.937 -0.000) 23.917 2.475 ( 41.659 7.031 0.000) 42.248 3.226 ( 2.552 16.155 -0.000) 16.355 3.546 ( -4.022 13.531 -0.000) 14.116 3.802 ( 14.798 14.424 0.000) 20.665 3.978 ( 2.026 -0.512 0.000) 2.090 4.167 ( 6.247 6.186 0.000) 8.792 4.627 ( 6.327 -0.600 0.000) 6.355 4.920 ( -12.309 -8.184 -0.000) 14.781 4.969 ( -0.334 10.725 -0.000) 10.730 5.555 ( -9.323 -15.370 0.000) 17.977 5.636 ( -7.599 -6.208 -0.000) 9.813 6.963 ( 1.814 2.607 -0.000) 3.176 7.046 ( 5.768 5.887 -0.000) 8.242 7.130 ( -1.820 -1.762 -0.000) 2.533 7.134 ( -2.296 2.508 -0.000) 3.400 7.410 ( 4.068 6.669 -0.000) 7.811 8.208 ( -9.327 -11.833 0.000) 15.066 8.524 ( -2.139 -3.167 0.000) 3.822 9.052 ( -8.995 -13.807 0.000) 16.478 10.077 ( 12.525 5.426 0.000) 13.650 11.075 ( -7.901 -21.188 0.000) 22.613 11.771 ( 0.381 11.741 -0.000) 11.748 12.264 ( -9.929 -0.296 -0.000) 9.933 12.753 ( 13.664 14.860 -0.000) 20.188 13.783 ( -0.700 -8.869 0.000) 8.896 13.937 ( -0.926 4.572 -0.000) 4.665 14.374 ( -4.060 -4.890 0.000) 6.356 22.513 ( 1.317 0.891 0.000) 1.590 22.826 ( -6.810 -6.748 -0.000) 9.586 24.064 ( 16.674 3.455 0.000) 17.028 24.855 ( 7.136 -20.880 0.000) 22.066 25.083 ( -0.973 12.580 -0.000) 12.617 25.381 ( 1.907 1.860 0.000) 2.664 25.421 ( -13.873 6.465 -0.000) 15.305 25.648 ( -5.300 -2.740 -0.000) 5.966 ======================= Grid point 61 (36/90) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.812 ( -11.094 -8.783 -0.000) 14.150 2.812 ( 8.783 11.094 -0.000) 14.150 3.540 ( -2.949 -30.271 0.000) 30.415 3.540 ( 30.271 2.949 0.000) 30.415 4.068 ( -15.350 -3.465 -0.000) 15.736 4.068 ( 3.465 15.350 -0.000) 15.736 4.427 ( -15.416 -10.568 -0.000) 18.691 4.427 ( 10.568 15.416 -0.000) 18.691 5.012 ( -13.291 -12.753 -0.000) 18.420 5.012 ( 12.753 13.291 -0.000) 18.420 5.295 ( -10.586 -5.666 -0.000) 12.007 5.295 ( 5.666 10.586 -0.000) 12.007 7.045 ( -1.547 -1.899 0.000) 2.450 7.045 ( 1.899 1.547 0.000) 2.450 7.164 ( -1.575 1.523 0.000) 2.191 7.164 ( -1.523 1.575 0.000) 2.191 7.754 ( -12.262 -8.664 -0.000) 15.014 7.754 ( 8.664 12.262 -0.000) 15.014 8.631 ( -5.552 -9.494 0.000) 10.998 8.631 ( 9.494 5.552 0.000) 10.998 10.518 ( -6.857 -17.108 0.000) 18.431 10.518 ( 17.108 6.857 0.000) 18.431 12.028 ( -10.295 0.250 0.000) 10.298 12.028 ( -0.250 10.295 0.000) 10.298 13.329 ( -11.793 -13.903 0.000) 18.231 13.329 ( 13.903 11.793 0.000) 18.231 14.165 ( -5.725 -5.594 0.000) 8.005 14.165 ( 5.594 5.725 0.000) 8.005 22.609 ( -3.559 -3.953 0.000) 5.319 22.609 ( 3.953 3.559 0.000) 5.319 24.491 ( 2.408 -17.922 0.000) 18.083 24.491 ( 17.922 -2.408 0.000) 18.083 25.276 ( -10.074 7.241 0.000) 12.407 25.276 ( -7.241 10.074 0.000) 12.407 25.491 ( -2.147 -1.420 0.000) 2.574 25.491 ( 1.420 2.147 0.000) 2.574 ======================= Grid point 66 (37/90) ======================= q-point: ( 0.21 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -0.000 12.096 19.296) 22.774 1.679 ( -0.000 25.174 25.897) 36.116 2.557 ( -0.000 43.873 26.361) 51.184 3.126 ( -0.000 15.257 1.611) 15.342 3.520 ( -0.000 10.962 -0.363) 10.968 3.731 ( -0.000 16.376 -0.961) 16.404 3.865 ( -0.000 -4.336 8.445) 9.493 4.551 ( 0.000 4.715 -17.869) 18.480 4.601 ( 0.000 -0.681 -4.112) 4.168 5.509 ( -0.000 -0.383 10.825) 10.831 5.720 ( 0.000 -6.032 -20.846) 21.701 5.843 ( 0.000 -2.334 2.371) 3.327 6.614 ( -0.000 9.385 1.808) 9.557 7.045 ( 0.000 -5.223 1.719) 5.499 7.154 ( 0.000 -2.148 -6.208) 6.570 7.357 ( -0.000 2.322 3.946) 4.579 7.569 ( -0.000 -12.407 26.250) 29.034 8.636 ( 0.000 -13.040 1.561) 13.133 8.796 ( 0.000 -4.912 0.852) 4.985 9.489 ( 0.000 -11.452 -4.546) 12.322 9.806 ( -0.000 1.855 7.909) 8.124 11.043 ( -0.000 15.852 -27.065) 31.366 12.005 ( 0.000 -5.348 6.593) 8.490 12.047 ( 0.000 -0.330 -5.447) 5.457 12.472 ( 0.000 1.518 -5.243) 5.458 13.806 ( 0.000 -8.305 0.008) 8.305 13.967 ( -0.000 -1.863 11.579) 11.728 14.894 ( -0.000 -4.922 21.136) 21.702 22.520 ( -0.000 -0.684 1.569) 1.712 23.269 ( 0.000 -8.198 -0.644) 8.223 23.531 ( -0.000 1.430 -1.247) 1.897 24.075 ( -0.000 21.806 -37.699) 43.551 25.018 ( 0.000 -0.791 -7.818) 7.858 25.370 ( 0.000 -3.779 5.641) 6.790 25.659 ( 0.000 -2.253 -4.020) 4.608 26.247 ( -0.000 -7.200 24.731) 25.758 ======================= Grid point 67 (38/90) ======================= q-point: ( 0.21 -0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 36.560 10.594 8.226) 38.943 2.261 ( 9.636 20.051 20.625) 30.336 3.384 ( 0.779 26.760 13.612) 30.033 3.523 ( 10.644 15.197 2.103) 18.673 3.685 ( -4.805 -1.946 3.643) 6.336 3.884 ( 5.334 14.544 0.018) 15.491 4.079 ( 1.737 7.244 -0.531) 7.468 4.527 ( 3.316 -4.404 2.508) 6.057 4.710 ( 2.639 6.448 -17.593) 18.923 5.244 ( -13.749 -7.470 -3.195) 15.970 5.603 ( 0.159 -8.611 -2.288) 8.911 5.770 ( -2.610 -2.665 2.889) 4.718 6.861 ( 3.093 9.450 -1.627) 10.075 7.030 ( 2.322 -0.653 0.650) 2.499 7.125 ( 0.181 -0.108 -1.538) 1.552 7.322 ( -5.030 2.511 9.800) 11.298 7.473 ( 1.843 0.965 11.048) 11.242 8.344 ( -2.556 -11.787 2.032) 12.231 8.614 ( -4.952 -6.984 0.045) 8.562 9.170 ( -4.834 -14.150 -2.765) 15.207 9.921 ( 7.010 2.626 6.271) 9.765 11.079 ( -2.872 -11.669 -8.532) 14.739 11.798 ( -0.747 2.158 -1.450) 2.705 12.378 ( 2.130 9.096 -6.696) 11.494 12.450 ( -0.997 6.281 -5.426) 8.359 13.645 ( -1.445 -8.608 -14.484) 16.911 14.020 ( 1.395 6.106 14.549) 15.840 14.735 ( -3.803 -6.481 19.961) 21.328 22.507 ( 0.288 -0.307 1.192) 1.265 22.978 ( -7.538 -8.310 0.422) 11.227 23.723 ( 12.870 0.969 -2.163) 13.087 24.402 ( 5.898 2.333 -23.148) 24.001 25.041 ( 0.120 3.065 -8.944) 9.456 25.323 ( 1.718 -2.235 3.103) 4.192 25.580 ( -1.600 -3.570 -2.406) 4.593 26.087 ( -10.466 2.710 19.121) 21.966 ======================= Grid point 68 (39/90) ======================= q-point: ( 0.21 -0.08 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 28.809 11.384 2.301) 31.062 2.836 ( 16.416 7.661 15.146) 23.613 3.285 ( -5.835 -9.740 7.003) 13.340 3.681 ( -3.397 -24.667 5.111) 25.419 3.986 ( 12.629 6.595 -2.382) 14.445 4.088 ( 4.165 13.846 8.360) 16.702 4.341 ( 1.887 12.689 -1.188) 12.884 4.673 ( -8.302 -1.976 -4.755) 9.769 4.798 ( -1.405 5.609 -1.304) 5.928 4.910 ( -0.770 2.303 -17.841) 18.006 5.369 ( -5.937 -5.394 3.839) 8.893 5.629 ( -7.557 0.839 8.281) 11.243 7.020 ( 1.163 0.305 -0.490) 1.299 7.046 ( 1.119 0.218 -2.915) 3.130 7.145 ( 0.332 0.449 1.285) 1.401 7.370 ( -4.163 8.358 10.389) 13.968 7.634 ( 4.569 8.017 2.397) 9.534 8.041 ( -10.329 -5.889 3.482) 12.389 8.459 ( 4.523 -2.930 -1.535) 5.604 8.767 ( -6.057 -11.900 0.968) 13.388 10.196 ( 13.606 2.788 2.610) 14.132 10.657 ( -3.443 -18.092 2.453) 18.580 11.937 ( -1.998 9.505 -9.212) 13.387 12.279 ( -9.890 3.400 -0.866) 10.493 12.873 ( 12.068 8.992 -12.751) 19.725 13.367 ( -6.716 -9.264 -13.427) 17.641 14.233 ( 5.130 7.096 15.032) 17.396 14.493 ( -6.098 -6.666 17.420) 19.623 22.545 ( 2.634 1.669 0.583) 3.172 22.698 ( -4.964 -5.825 0.373) 7.663 24.006 ( 13.977 -2.873 -7.345) 16.049 24.421 ( 8.152 -12.039 -2.795) 14.806 25.116 ( -3.743 6.481 -16.505) 18.123 25.354 ( 1.863 1.507 -0.007) 2.396 25.465 ( -2.333 -3.159 -1.424) 4.177 25.963 ( -12.420 8.893 17.213) 23.014 ======================= Grid point 73 (40/90) ======================= q-point: ( 0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( -0.000 9.069 19.897) 21.867 2.639 ( -0.000 18.987 23.999) 30.602 3.248 ( 0.000 4.112 -9.871) 10.693 3.745 ( -0.000 6.356 5.062) 8.126 3.837 ( -0.000 15.575 1.516) 15.648 3.929 ( -0.000 16.983 15.444) 22.955 4.086 ( -0.000 7.440 9.838) 12.334 4.326 ( 0.000 6.474 -13.980) 15.406 4.633 ( -0.000 -1.366 10.962) 11.047 5.167 ( 0.000 -14.471 -12.791) 19.313 5.660 ( -0.000 -1.177 4.346) 4.503 5.870 ( -0.000 -0.589 4.117) 4.159 6.819 ( -0.000 7.325 0.005) 7.325 6.865 ( 0.000 0.012 -11.967) 11.967 7.135 ( -0.000 0.891 1.936) 2.131 7.594 ( -0.000 7.730 9.602) 12.327 7.647 ( 0.000 -8.281 5.720) 10.064 8.417 ( 0.000 -10.896 2.843) 11.260 8.662 ( 0.000 -9.241 -1.385) 9.344 9.149 ( 0.000 -10.783 -3.561) 11.356 10.045 ( -0.000 1.562 11.437) 11.543 10.945 ( -0.000 3.944 -6.102) 7.265 11.680 ( 0.000 -8.000 -8.791) 11.887 12.219 ( -0.000 9.993 -1.929) 10.177 12.360 ( 0.000 1.406 -8.652) 8.765 13.341 ( 0.000 -6.553 -15.489) 16.818 14.389 ( -0.000 0.415 18.858) 18.863 15.163 ( -0.000 -5.822 16.793) 17.774 22.544 ( -0.000 -0.839 2.223) 2.376 23.112 ( 0.000 -9.366 3.001) 9.835 23.531 ( -0.000 1.760 -2.061) 2.710 23.842 ( 0.000 12.722 -22.978) 26.265 24.837 ( 0.000 0.608 -9.301) 9.321 25.364 ( 0.000 -3.118 1.636) 3.521 25.535 ( 0.000 -2.428 -2.765) 3.679 26.546 ( -0.000 -1.035 14.046) 14.084 ======================= Grid point 74 (41/90) ======================= q-point: ( 0.34 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 28.988 8.080 13.319) 32.909 3.005 ( 4.670 11.187 19.484) 22.948 3.392 ( 5.139 -2.617 -9.262) 10.911 3.584 ( 1.575 -11.763 -0.865) 11.899 3.928 ( -1.623 -15.624 1.444) 15.774 4.190 ( 2.774 12.869 -3.319) 13.576 4.402 ( 1.170 15.304 20.147) 25.328 4.516 ( 3.231 6.692 -11.764) 13.915 4.711 ( 0.863 5.975 5.536) 8.191 4.871 ( -5.937 -3.234 -5.778) 8.893 5.556 ( -4.955 -4.435 3.135) 7.352 5.877 ( -2.872 3.521 5.342) 7.013 6.883 ( 2.658 -0.903 -8.721) 9.162 6.953 ( 0.545 3.719 -3.555) 5.174 7.148 ( 1.104 -1.727 -0.718) 2.172 7.590 ( 1.056 4.108 3.204) 5.316 7.733 ( -3.489 6.998 10.311) 12.941 8.273 ( -2.498 -1.205 6.172) 6.766 8.394 ( -1.853 -10.870 -2.571) 11.323 8.906 ( -4.001 -8.562 2.141) 9.690 10.124 ( 4.824 1.508 8.916) 10.249 10.761 ( -1.210 -15.287 3.260) 15.678 11.729 ( -0.185 8.143 -13.064) 15.395 12.340 ( -3.885 1.604 -7.106) 8.256 12.463 ( 6.136 6.049 -7.987) 11.749 13.186 ( -2.660 -5.418 -12.517) 13.897 14.479 ( 2.080 5.720 15.359) 16.521 14.987 ( -5.020 -5.655 18.210) 19.718 22.534 ( 0.787 -0.031 1.834) 1.996 22.836 ( -5.636 -8.245 2.597) 10.319 23.654 ( 7.067 0.169 -5.716) 9.091 24.069 ( 9.260 -1.291 -12.440) 15.562 24.867 ( 0.319 1.504 -10.885) 10.993 25.338 ( 0.708 -0.359 0.642) 1.021 25.468 ( -1.389 -2.300 -1.775) 3.220 26.497 ( -8.852 5.919 12.472) 16.400 ======================= Grid point 75 (42/90) ======================= q-point: ( 0.34 -0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.853 ( 12.595 -12.595 8.310) 19.656 2.869 ( 11.033 -11.033 6.261) 16.813 3.323 ( 5.101 -5.101 22.095) 23.242 3.450 ( 2.838 -2.838 -7.470) 8.481 3.799 ( 8.747 -8.747 -14.033) 18.706 4.392 ( -2.896 2.896 2.741) 4.928 4.562 ( -2.002 2.002 -1.006) 3.005 4.584 ( -3.499 3.499 -1.405) 5.144 4.631 ( -0.784 0.784 1.404) 1.789 5.015 ( -8.524 8.524 1.614) 12.162 5.375 ( -0.508 0.508 4.351) 4.410 5.883 ( -5.289 5.289 6.594) 9.972 6.910 ( 2.713 -2.713 -6.343) 7.413 6.983 ( 0.234 -0.234 -5.304) 5.314 7.142 ( 0.794 -0.794 -1.417) 1.808 7.669 ( 0.599 -0.599 -2.566) 2.702 7.840 ( -9.511 9.511 14.104) 19.489 8.052 ( 0.402 -0.402 -3.381) 3.428 8.410 ( 0.668 -0.668 6.318) 6.388 8.717 ( 0.559 -0.559 5.820) 5.873 10.250 ( 3.635 -3.635 4.152) 6.608 10.512 ( 7.254 -7.254 8.515) 13.332 11.833 ( -5.443 5.443 -13.780) 15.784 12.304 ( -3.685 3.685 -5.734) 7.748 12.625 ( 4.680 -4.680 -12.858) 14.461 13.073 ( -1.677 1.677 -8.947) 9.256 14.626 ( -0.132 0.132 12.090) 12.091 14.810 ( -2.359 2.359 20.894) 21.158 22.588 ( 0.638 -0.638 0.109) 0.908 22.637 ( 0.945 -0.945 3.464) 3.712 23.740 ( 4.194 -4.194 -9.247) 10.986 24.150 ( 10.328 -10.328 -4.120) 15.176 24.889 ( -0.824 0.824 -11.727) 11.785 25.355 ( 0.198 -0.198 -1.585) 1.610 25.416 ( -0.893 0.893 -0.645) 1.418 26.461 ( -10.338 10.338 11.710) 18.732 ======================= Grid point 81 (43/90) ======================= q-point: ( 0.47 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( -0.000 5.688 14.441) 15.521 2.995 ( 0.000 -1.014 -14.861) 14.896 3.359 ( -0.000 9.125 13.478) 16.276 3.579 ( 0.000 -11.197 -0.090) 11.197 3.952 ( 0.000 -19.607 0.272) 19.608 4.081 ( -0.000 9.221 -3.475) 9.854 4.212 ( 0.000 2.877 -10.172) 10.571 4.715 ( -0.000 -0.367 5.426) 5.438 4.846 ( -0.000 12.417 2.200) 12.611 4.987 ( -0.000 3.463 15.741) 16.117 5.667 ( 0.000 -2.680 2.041) 3.369 5.971 ( -0.000 3.613 1.679) 3.984 6.654 ( 0.000 -0.006 -8.668) 8.668 6.893 ( -0.000 2.238 -2.258) 3.179 7.067 ( 0.000 -3.684 -4.728) 5.994 7.589 ( 0.000 -1.157 -0.732) 1.369 7.938 ( -0.000 3.522 3.816) 5.193 8.407 ( -0.000 2.505 5.785) 6.304 8.412 ( 0.000 -5.452 1.384) 5.625 8.996 ( 0.000 -3.712 2.417) 4.429 10.284 ( -0.000 0.655 8.904) 8.928 10.835 ( 0.000 -12.185 2.685) 12.477 11.497 ( -0.000 8.134 -8.078) 11.464 12.203 ( 0.000 0.429 -7.997) 8.008 12.296 ( 0.000 1.580 -3.836) 4.149 13.016 ( 0.000 -1.946 -6.408) 6.697 14.710 ( -0.000 3.722 8.746) 9.505 15.351 ( -0.000 -2.928 11.528) 11.894 22.571 ( -0.000 -0.614 1.968) 2.062 23.000 ( 0.000 -11.024 6.406) 12.750 23.519 ( -0.000 1.358 -2.323) 2.690 23.648 ( 0.000 5.826 -15.035) 16.125 24.688 ( 0.000 -0.119 -5.741) 5.742 25.342 ( 0.000 -1.008 0.352) 1.068 25.460 ( 0.000 -1.401 -0.257) 1.424 26.778 ( -0.000 4.306 5.938) 7.335 ======================= Grid point 82 (44/90) ======================= q-point: (-0.53 -0.10 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 25.680 4.459 10.089) 27.948 3.061 ( 7.557 -0.914 -14.608) 16.472 3.136 ( -2.966 -30.206 8.802) 31.602 3.353 ( 3.473 -12.815 -13.869) 19.200 3.715 ( 0.365 1.047 18.129) 18.163 4.241 ( 0.198 2.442 -15.229) 15.425 4.305 ( 2.791 5.061 -9.300) 10.950 4.630 ( -1.355 -4.702 -0.423) 4.912 5.021 ( 1.297 -0.215 14.801) 14.859 5.168 ( -2.238 15.245 4.533) 16.061 5.546 ( -5.401 -2.315 3.653) 6.919 6.041 ( -2.158 4.550 1.429) 5.235 6.670 ( 3.515 -2.255 -9.200) 10.104 6.871 ( -2.648 -0.477 -6.064) 6.635 7.069 ( 3.486 -0.758 -0.919) 3.684 7.582 ( 0.423 -0.724 -2.818) 2.940 7.878 ( 2.305 -6.724 -5.179) 8.795 8.345 ( -8.979 7.488 12.368) 17.019 8.570 ( 0.953 8.264 7.937) 11.498 8.892 ( -3.181 -2.521 6.548) 7.703 10.307 ( 1.252 0.236 6.713) 6.833 10.580 ( 2.437 -11.264 5.944) 12.968 11.678 ( -1.489 7.543 -7.697) 10.879 12.197 ( -1.008 0.433 -8.341) 8.413 12.313 ( 3.725 -3.549 -8.336) 9.796 12.992 ( -1.634 1.163 -3.129) 3.717 14.812 ( 0.510 4.020 7.752) 8.747 15.261 ( -4.357 0.108 14.396) 15.041 22.572 ( 0.997 0.239 1.355) 1.699 22.757 ( -1.753 -7.447 5.773) 9.584 23.519 ( -0.266 0.497 -7.693) 7.714 23.826 ( 10.341 -4.267 -6.323) 12.850 24.700 ( 1.233 -0.582 -6.363) 6.508 25.325 ( 0.302 -0.906 -0.451) 1.056 25.441 ( -1.104 0.679 0.629) 1.441 26.824 ( -7.386 8.118 5.700) 12.367 ======================= Grid point 86 (45/90) ======================= q-point: ( 0.47 -0.10 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.556 ( -13.785 13.785 18.248) 26.703 2.861 ( -19.618 19.618 13.947) 31.052 3.344 ( -9.484 9.484 -4.780) 14.239 3.585 ( -6.569 6.569 -10.756) 14.212 3.846 ( 2.075 -2.075 2.452) 3.824 3.868 ( -6.114 6.114 5.659) 10.334 4.212 ( -5.882 5.882 -2.582) 8.710 4.546 ( -8.284 8.284 33.071) 35.085 4.873 ( -4.178 4.178 7.735) 9.733 5.094 ( 12.916 -12.916 -4.680) 18.856 5.578 ( 2.901 -2.901 -1.908) 4.524 5.920 ( 3.568 -3.568 3.914) 6.385 6.682 ( -3.840 3.840 -9.578) 11.011 6.790 ( -4.351 4.351 0.383) 6.166 7.322 ( 0.608 -0.608 -3.372) 3.480 7.400 ( -0.111 0.111 5.849) 5.852 7.804 ( 0.828 -0.828 0.420) 1.244 8.459 ( 11.216 -11.216 -3.213) 16.184 8.651 ( 4.796 -4.796 0.484) 6.800 9.054 ( 6.559 -6.559 -5.839) 10.961 10.314 ( -2.589 2.589 6.865) 7.780 10.703 ( -4.309 4.309 -0.428) 6.108 11.779 ( 1.483 -1.483 -9.732) 9.955 12.048 ( 2.219 -2.219 -3.253) 4.520 12.249 ( -6.748 6.748 1.377) 9.642 13.089 ( 3.989 -3.989 -10.329) 11.769 14.718 ( 2.309 -2.309 11.798) 12.241 15.319 ( 6.029 -6.029 6.053) 10.457 22.555 ( 0.525 -0.525 1.142) 1.362 22.980 ( 7.330 -7.330 -1.682) 10.502 23.442 ( -10.980 10.980 -9.753) 18.337 23.859 ( -5.804 5.804 -0.522) 8.224 24.803 ( -6.420 6.420 -3.415) 9.701 25.414 ( -0.308 0.308 -4.418) 4.439 25.495 ( 0.275 -0.275 -1.874) 1.914 26.527 ( 12.989 -12.989 9.346) 20.611 ======================= Grid point 88 (46/90) ======================= q-point: (-0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 0.000 -1.231 -11.170) 11.238 2.844 ( -0.000 1.634 3.983) 4.305 2.969 ( 0.000 -25.120 -17.128) 30.404 3.396 ( 0.000 -21.995 9.139) 23.818 3.911 ( 0.000 -6.682 -14.302) 15.785 3.934 ( -0.000 7.949 2.350) 8.289 4.131 ( -0.000 3.782 -5.387) 6.582 4.705 ( 0.000 -8.800 7.071) 11.289 4.951 ( 0.000 -4.248 -18.724) 19.200 5.268 ( -0.000 15.212 2.182) 15.368 5.671 ( -0.000 -1.176 2.467) 2.733 6.049 ( -0.000 3.873 -2.087) 4.400 6.489 ( 0.000 -3.345 -3.056) 4.531 6.827 ( 0.000 -1.539 -4.805) 5.045 7.081 ( -0.000 3.610 8.564) 9.293 7.599 ( -0.000 0.331 4.392) 4.404 7.732 ( 0.000 -9.638 -6.398) 11.568 8.654 ( -0.000 9.585 3.248) 10.121 8.680 ( -0.000 9.247 8.654) 12.665 9.060 ( -0.000 1.313 7.012) 7.134 10.379 ( 0.000 -0.058 -0.982) 0.984 10.621 ( 0.000 -11.755 0.755) 11.779 11.617 ( -0.000 8.015 1.061) 8.085 12.098 ( 0.000 -0.788 -1.165) 1.406 12.146 ( 0.000 -4.787 -4.474) 6.552 13.016 ( -0.000 2.547 4.040) 4.775 14.900 ( -0.000 6.632 0.565) 6.656 15.504 ( -0.000 1.315 4.554) 4.740 22.595 ( -0.000 -0.098 0.966) 0.971 22.905 ( 0.000 -12.735 7.750) 14.908 23.495 ( 0.000 0.444 -1.818) 1.872 23.497 ( 0.000 2.734 -8.154) 8.600 24.612 ( 0.000 -1.030 -0.374) 1.096 25.331 ( 0.000 -1.296 1.544) 2.016 25.477 ( -0.000 0.732 1.723) 1.872 26.959 ( -0.000 7.956 -0.531) 7.974 ======================= Grid point 89 (47/90) ======================= q-point: (-0.39 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 11.658 -11.658 -16.454) 23.293 2.452 ( 14.147 -14.147 -14.668) 24.807 2.970 ( 2.981 -2.981 6.105) 7.419 3.058 ( 6.475 -6.475 7.524) 11.852 3.833 ( 5.751 -5.751 -17.857) 19.622 4.040 ( -5.250 5.250 1.956) 7.677 4.194 ( -1.649 1.649 -9.247) 9.537 4.589 ( 6.751 -6.751 9.035) 13.144 4.890 ( 4.082 -4.082 -24.074) 24.756 5.473 ( -7.896 7.896 2.583) 11.462 5.613 ( -1.631 1.631 3.585) 4.263 6.095 ( -1.881 1.881 -2.552) 3.687 6.460 ( 3.147 -3.147 -3.501) 5.662 6.788 ( -0.946 0.946 -5.549) 5.708 7.191 ( -1.370 1.370 13.118) 13.261 7.495 ( -0.021 0.021 -3.732) 3.732 7.684 ( 4.988 -4.988 1.330) 7.178 8.734 ( -6.962 6.962 6.839) 11.988 8.811 ( -3.382 3.382 3.431) 5.885 9.066 ( -2.165 2.165 11.317) 11.723 10.373 ( -0.080 0.080 -1.223) 1.229 10.491 ( 5.203 -5.203 -0.215) 7.362 11.707 ( -1.236 1.236 0.392) 1.792 12.075 ( -0.109 0.109 -2.561) 2.566 12.107 ( 2.407 -2.407 -3.360) 4.783 13.043 ( -1.485 1.485 4.636) 5.089 14.989 ( -3.805 3.805 2.620) 5.985 15.506 ( -2.658 2.658 5.530) 6.686 22.591 ( -0.183 0.183 0.476) 0.542 22.750 ( 6.310 -6.310 6.365) 10.961 23.413 ( -3.597 3.597 -5.627) 7.585 23.631 ( 5.801 -5.801 -3.032) 8.747 24.606 ( 1.110 -1.110 -0.727) 1.730 25.314 ( 0.823 -0.823 1.717) 2.075 25.486 ( -0.791 0.791 1.616) 1.965 27.041 ( -6.791 6.791 0.106) 9.604 ======================= Grid point 92 (48/90) ======================= q-point: ( 0.61 -0.11 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.043 ( -5.057 16.105 13.526) 21.631 3.146 ( 4.100 25.149 -10.157) 27.431 3.493 ( -10.044 6.104 5.287) 12.888 3.631 ( -2.231 -2.400 -4.293) 5.400 3.958 ( -17.332 1.295 0.671) 17.394 3.986 ( 0.498 -1.902 2.672) 3.318 4.264 ( 4.360 5.247 0.431) 6.835 4.706 ( 10.156 -7.935 -3.080) 13.251 4.995 ( -1.525 2.803 -2.972) 4.361 5.131 ( -0.641 2.496 7.641) 8.064 5.533 ( -1.259 -2.582 -1.242) 3.130 5.896 ( 3.002 -4.689 0.690) 5.610 6.682 ( -2.581 4.277 1.732) 5.287 6.835 ( -1.172 2.281 -0.772) 2.679 7.177 ( 0.658 4.512 -2.606) 5.252 7.570 ( -4.164 -0.368 3.290) 5.320 7.858 ( 2.605 -1.530 2.294) 3.793 8.152 ( 4.326 -14.441 -4.715) 15.795 8.549 ( 3.461 2.036 -1.157) 4.178 8.889 ( 1.290 -6.399 -1.973) 6.820 10.414 ( -0.704 3.285 0.106) 3.361 10.786 ( -2.475 -4.198 0.251) 4.880 11.586 ( 1.585 6.457 -2.722) 7.184 12.025 ( 0.554 -4.223 1.753) 4.606 12.408 ( -3.736 7.398 1.927) 8.509 12.887 ( 2.268 -4.133 -1.819) 5.053 14.828 ( 0.902 2.128 1.449) 2.728 15.261 ( 2.150 -8.814 -1.789) 9.247 22.570 ( 0.095 0.029 0.479) 0.490 22.838 ( 1.133 -8.539 -2.566) 8.988 23.515 ( -3.777 9.302 0.857) 10.076 23.922 ( 0.186 3.537 2.044) 4.089 24.921 ( -5.360 16.605 -0.120) 17.450 25.361 ( -0.239 0.591 -1.014) 1.198 25.440 ( -0.142 -1.115 -1.851) 2.165 26.424 ( 6.982 -18.054 1.677) 19.429 ======================= Grid point 95 (49/90) ======================= q-point: (-0.26 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 0.000 -2.732 -23.464) 23.622 2.014 ( 0.000 -26.266 -21.807) 34.138 3.041 ( -0.000 2.855 5.907) 6.560 3.220 ( 0.000 -11.385 7.516) 13.642 3.416 ( 0.000 -11.276 -13.444) 17.547 3.956 ( 0.000 0.899 -27.994) 28.008 4.100 ( -0.000 1.106 -0.889) 1.419 4.156 ( 0.000 -5.331 -21.401) 22.055 4.606 ( 0.000 -6.706 -4.300) 7.966 5.599 ( -0.000 9.190 2.620) 9.556 5.698 ( -0.000 -0.145 0.760) 0.774 6.038 ( 0.000 1.626 -4.388) 4.679 6.512 ( -0.000 -2.524 12.787) 13.034 6.659 ( 0.000 -2.710 -6.705) 7.232 7.330 ( -0.000 7.758 -0.377) 7.768 7.476 ( 0.000 -4.250 -4.356) 6.086 7.865 ( -0.000 1.915 20.658) 20.747 8.862 ( -0.000 6.114 0.818) 6.169 8.893 ( -0.000 3.029 1.102) 3.223 9.345 ( -0.000 5.110 11.728) 12.792 10.240 ( 0.000 -0.538 -11.249) 11.262 10.340 ( 0.000 -9.956 -7.390) 12.399 11.732 ( 0.000 -2.443 2.358) 3.395 12.101 ( -0.000 2.369 4.811) 5.362 12.140 ( -0.000 -0.927 6.689) 6.753 13.225 ( -0.000 1.783 11.848) 11.981 15.050 ( -0.000 10.985 -2.738) 11.321 15.544 ( 0.000 2.220 -5.102) 5.564 22.600 ( 0.000 0.207 -0.701) 0.731 22.758 ( 0.000 -13.878 4.269) 14.519 23.450 ( -0.000 2.210 -1.784) 2.840 23.473 ( 0.000 -0.179 -0.362) 0.404 24.644 ( -0.000 -0.940 5.787) 5.862 25.373 ( -0.000 -1.034 5.244) 5.345 25.520 ( -0.000 0.434 0.750) 0.867 27.072 ( -0.000 8.238 -5.153) 9.717 ======================= Grid point 98 (50/90) ======================= q-point: (-0.26 -0.12 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.751 ( 7.973 22.314 -14.688) 27.878 3.218 ( 10.642 15.738 -6.347) 20.030 3.463 ( 3.664 12.010 4.540) 13.352 3.664 ( -2.286 -3.368 -0.459) 4.097 3.947 ( 8.095 2.581 0.999) 8.555 4.013 ( 11.934 0.871 3.084) 12.357 4.306 ( 1.204 5.726 5.255) 7.865 4.702 ( 5.323 4.926 -27.259) 28.207 4.781 ( -14.355 -9.740 3.883) 17.777 4.950 ( 3.580 1.884 -10.601) 11.347 5.543 ( -1.237 -3.686 -0.177) 3.892 5.852 ( -1.983 -4.985 -3.547) 6.432 6.756 ( 3.131 4.627 8.516) 10.185 6.886 ( 3.619 4.489 2.470) 6.273 7.236 ( -4.922 3.304 1.860) 6.213 7.498 ( 7.380 -4.198 -4.112) 9.434 7.788 ( -1.116 -0.406 -3.859) 4.038 8.237 ( -8.872 -13.019 2.765) 15.996 8.546 ( -4.933 0.592 -0.907) 5.051 8.926 ( -5.445 -7.053 1.976) 9.127 10.357 ( 1.374 5.166 -5.241) 7.486 10.787 ( 2.860 -4.257 1.011) 5.228 11.674 ( -6.728 6.406 5.439) 10.765 12.056 ( 2.305 -6.291 4.406) 8.019 12.397 ( 6.803 8.181 0.875) 10.676 12.993 ( -4.880 -4.643 8.778) 11.064 14.709 ( 1.510 2.013 -10.309) 10.611 15.204 ( -4.884 -8.417 -7.348) 12.194 22.555 ( 0.498 -0.069 -0.929) 1.056 22.853 ( -5.123 -8.639 -0.743) 10.071 23.617 ( 4.657 10.270 10.625) 15.494 23.950 ( 4.285 4.548 4.592) 7.755 24.923 ( 3.932 13.208 0.514) 13.791 25.400 ( -1.584 1.404 2.693) 3.425 25.473 ( -2.716 0.000 1.080) 2.923 26.332 ( -3.798 -18.520 -7.457) 20.323 ======================= Grid point 99 (51/90) ======================= q-point: (-0.26 -0.12 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.245 ( -2.660 2.660 -3.285) 4.994 3.286 ( -1.250 1.250 -9.611) 9.772 3.688 ( -8.807 8.807 -1.275) 12.520 3.756 ( -2.203 2.203 1.014) 3.277 4.035 ( -11.072 11.072 2.780) 15.903 4.104 ( -1.557 1.557 9.700) 9.947 4.363 ( 2.876 -2.876 3.986) 5.694 4.456 ( 9.605 -9.605 1.816) 13.704 4.844 ( -1.130 1.130 -14.329) 14.418 4.984 ( 3.986 -3.986 -18.457) 19.299 5.516 ( -4.326 4.326 -3.657) 7.128 5.747 ( 6.107 -6.107 -3.638) 9.372 6.881 ( -2.758 2.758 7.997) 8.897 6.936 ( -0.667 0.667 6.856) 6.921 7.249 ( -6.323 6.323 -3.008) 9.434 7.617 ( 8.497 -8.497 -3.845) 12.616 7.731 ( -0.909 0.909 -1.928) 2.317 7.902 ( 4.444 -4.444 2.328) 6.702 8.577 ( -3.456 3.456 -1.689) 5.171 8.731 ( 3.353 -3.353 -2.093) 5.183 10.480 ( -4.818 4.818 -1.545) 6.986 10.690 ( 4.015 -4.015 -0.729) 5.724 11.705 ( -6.519 6.519 1.783) 9.389 11.997 ( 6.179 -6.179 4.221) 9.705 12.635 ( -5.159 5.159 6.254) 9.609 12.819 ( 3.788 -3.788 4.643) 7.089 14.836 ( -2.056 2.056 -6.531) 7.149 14.978 ( 4.519 -4.519 -10.016) 11.881 22.597 ( -0.843 0.843 0.356) 1.244 22.667 ( 2.364 -2.364 -2.130) 3.964 23.781 ( -6.772 6.772 8.351) 12.707 24.027 ( 4.255 -4.255 10.073) 11.733 25.271 ( -14.668 14.668 -6.255) 21.666 25.353 ( -0.366 0.366 -0.793) 0.947 25.397 ( -2.359 2.359 2.527) 4.185 26.034 ( 16.949 -16.949 -2.615) 24.112 ======================= Grid point 103 (52/90) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 0.000 0.000 -27.531) 27.531 1.186 ( 0.000 0.000 -27.531) 27.531 2.782 ( 0.000 0.000 -63.844) 63.844 2.930 ( 0.000 0.000 -13.999) 13.999 3.241 ( -0.000 -0.000 4.793) 4.793 3.241 ( -0.000 -0.000 4.793) 4.793 4.197 ( -0.000 -0.000 9.955) 9.955 4.197 ( -0.000 -0.000 9.955) 9.955 4.304 ( 0.000 0.000 -15.950) 15.950 5.666 ( 0.000 0.000 -4.315) 4.315 5.666 ( 0.000 0.000 -4.315) 4.315 5.962 ( 0.000 0.000 -4.336) 4.336 6.495 ( 0.000 0.000 -5.687) 5.687 6.848 ( -0.000 -0.000 19.625) 19.625 7.365 ( 0.000 0.000 -3.200) 3.200 7.365 ( 0.000 0.000 -3.200) 3.200 8.391 ( -0.000 -0.000 22.317) 22.317 8.918 ( 0.000 0.000 -0.902) 0.902 8.918 ( 0.000 0.000 -0.902) 0.902 9.618 ( -0.000 -0.000 8.858) 8.858 9.971 ( 0.000 0.000 -13.161) 13.161 9.971 ( 0.000 0.000 -13.161) 13.161 11.719 ( -0.000 -0.000 1.121) 1.121 12.292 ( -0.000 -0.000 8.454) 8.454 12.292 ( -0.000 -0.000 8.454) 8.454 13.554 ( -0.000 -0.000 18.799) 18.799 15.197 ( 0.000 0.000 -0.167) 0.167 15.369 ( 0.000 0.000 -14.775) 14.775 22.574 ( 0.000 0.000 -1.976) 1.976 22.574 ( 0.000 0.000 -1.976) 1.976 23.478 ( -0.000 -0.000 1.061) 1.061 23.478 ( -0.000 -0.000 1.061) 1.061 24.801 ( -0.000 -0.000 10.331) 10.331 25.501 ( -0.000 -0.000 8.386) 8.386 25.512 ( 0.000 0.000 -2.161) 2.161 27.057 ( 0.000 0.000 -6.831) 6.831 ======================= Grid point 105 (53/90) ======================= q-point: (-0.13 -0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 16.863 16.863 -16.044) 28.743 2.587 ( 22.526 22.526 -13.210) 34.487 3.344 ( 11.713 11.713 -10.156) 19.430 3.636 ( 14.708 14.708 -18.427) 27.789 3.734 ( -4.226 -4.226 1.088) 6.074 3.823 ( 7.865 7.865 2.359) 11.370 3.987 ( 9.806 9.806 -12.062) 18.380 4.394 ( 4.075 4.075 12.936) 14.162 4.679 ( 3.024 3.024 -7.749) 8.852 5.167 ( -11.823 -11.823 1.527) 16.790 5.614 ( -4.320 -4.320 2.166) 6.483 5.834 ( -3.711 -3.711 -4.292) 6.779 6.782 ( 6.146 6.146 -0.152) 8.692 6.918 ( 1.861 1.861 11.922) 12.209 7.279 ( -0.792 -0.792 -6.025) 6.129 7.292 ( 0.949 0.949 -5.125) 5.298 7.755 ( -4.749 -4.749 -7.002) 9.702 8.482 ( -10.584 -10.584 -0.412) 14.974 8.635 ( -5.253 -5.253 -0.905) 7.484 9.172 ( -8.931 -8.931 5.653) 13.838 10.149 ( 4.771 4.771 -8.660) 10.978 10.790 ( 4.614 4.614 9.299) 11.360 11.950 ( -5.359 -5.359 4.729) 8.933 12.151 ( -3.329 -3.329 6.159) 7.752 12.240 ( 9.859 9.859 1.731) 14.049 13.360 ( -5.042 -5.042 16.594) 18.061 14.390 ( -0.741 -0.741 -20.406) 20.433 15.108 ( -6.166 -6.166 -14.579) 16.988 22.531 ( -0.278 -0.278 -1.207) 1.270 22.977 ( -7.890 -7.890 -0.690) 11.179 23.783 ( 11.872 11.872 23.316) 28.732 23.888 ( 7.788 7.788 1.831) 11.165 24.908 ( 3.459 3.459 7.146) 8.659 25.506 ( 0.296 0.296 -1.058) 1.137 25.517 ( -1.049 -1.049 5.410) 5.610 26.262 ( -12.654 -12.654 -17.285) 24.880 ======================= Grid point 106 (54/90) ======================= q-point: (-0.13 -0.12 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.850 ( 14.200 14.200 -11.131) 22.960 3.318 ( -2.429 -2.429 -11.975) 12.458 3.486 ( 9.246 9.246 -1.225) 13.133 3.866 ( 7.747 7.747 0.762) 10.983 3.994 ( 2.459 2.459 -0.724) 3.553 4.243 ( 7.950 7.950 4.843) 12.242 4.289 ( 9.498 9.498 -22.379) 26.101 4.579 ( 1.785 1.785 12.892) 13.137 4.595 ( -12.786 -12.786 3.870) 18.492 4.688 ( -4.897 -4.897 -8.839) 11.229 5.468 ( -0.082 -0.082 -4.449) 4.450 5.632 ( -5.819 -5.819 -5.686) 10.002 7.007 ( 2.363 2.363 6.302) 7.133 7.033 ( 3.701 3.701 1.296) 5.391 7.282 ( -0.179 -0.179 -3.571) 3.580 7.290 ( 0.874 0.874 -6.994) 7.103 7.715 ( 2.497 2.497 -4.910) 6.048 8.008 ( -11.253 -11.253 0.111) 15.914 8.547 ( 2.196 2.196 -0.901) 3.233 8.797 ( -8.719 -8.719 1.446) 12.415 10.410 ( 7.804 7.804 -3.554) 11.595 10.731 ( -6.494 -6.494 3.140) 9.706 11.855 ( 1.537 1.537 1.600) 2.699 11.993 ( -4.170 -4.170 3.969) 7.109 12.690 ( 10.935 10.935 8.856) 17.821 13.089 ( -8.284 -8.284 13.496) 17.872 14.526 ( 6.101 6.101 -15.130) 17.417 14.819 ( -7.606 -7.606 -14.196) 17.810 22.559 ( 1.909 1.909 -0.517) 2.750 22.703 ( -5.215 -5.215 -0.320) 7.381 24.110 ( 4.256 4.256 18.484) 19.439 24.134 ( 3.124 3.124 9.513) 10.488 25.140 ( 7.790 7.790 -1.381) 11.103 25.422 ( -4.209 -4.209 -0.103) 5.953 25.549 ( 2.229 2.229 -0.917) 3.283 25.778 ( -9.891 -9.891 -10.140) 17.276 ======================= Grid point 118 (55/90) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -0.000 16.222 -0.000) 16.222 1.342 ( -0.000 30.628 -0.000) 30.628 2.297 ( -0.000 50.619 -0.000) 50.619 3.106 ( -0.000 18.008 -0.000) 18.008 3.525 ( -0.000 10.307 -0.000) 10.307 3.746 ( -0.000 17.505 -0.000) 17.505 3.763 ( 0.000 -4.511 0.000) 4.511 4.649 ( 0.000 -4.737 0.000) 4.737 4.796 ( -0.000 7.211 -0.000) 7.211 5.340 ( 0.000 -2.289 0.000) 2.289 5.819 ( 0.000 -2.319 0.000) 2.319 6.141 ( 0.000 -16.516 0.000) 16.516 6.595 ( -0.000 10.107 -0.000) 10.107 6.883 ( -0.000 0.623 -0.000) 0.623 7.194 ( 0.000 -1.427 0.000) 1.427 7.238 ( 0.000 -2.856 0.000) 2.856 7.316 ( -0.000 1.260 -0.000) 1.260 8.618 ( 0.000 -13.176 0.000) 13.176 8.786 ( 0.000 -4.772 0.000) 4.772 9.541 ( 0.000 -11.954 0.000) 11.954 9.719 ( -0.000 2.253 -0.000) 2.253 11.583 ( -0.000 10.060 -0.000) 10.060 11.741 ( 0.000 -25.209 0.000) 25.209 12.113 ( -0.000 14.627 -0.000) 14.627 12.526 ( -0.000 1.515 -0.000) 1.515 13.453 ( -0.000 10.885 -0.000) 10.885 14.225 ( 0.000 -6.766 0.000) 6.766 14.553 ( 0.000 -3.449 0.000) 3.449 22.503 ( 0.000 -0.658 0.000) 0.658 23.277 ( 0.000 -9.313 0.000) 9.313 23.544 ( -0.000 1.502 -0.000) 1.502 24.787 ( -0.000 15.263 -0.000) 15.263 24.919 ( 0.000 -12.515 0.000) 12.515 25.330 ( -0.000 0.197 -0.000) 0.197 25.665 ( 0.000 -1.711 0.000) 1.711 25.897 ( -0.000 0.940 -0.000) 0.940 ======================= Grid point 119 (56/90) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 43.074 9.833 0.000) 44.182 2.018 ( 8.104 24.697 -0.000) 25.993 3.203 ( 0.700 29.785 -0.000) 29.794 3.534 ( 10.298 12.454 -0.000) 16.160 3.643 ( -4.389 3.281 -0.000) 5.479 3.884 ( 5.241 14.748 -0.000) 15.651 4.084 ( 1.985 5.800 -0.000) 6.131 4.509 ( 4.204 -5.827 0.000) 7.186 4.984 ( -0.194 10.515 -0.000) 10.517 5.163 ( -10.560 -4.627 -0.000) 11.530 5.685 ( -4.198 -13.841 0.000) 14.464 5.755 ( -3.110 -8.592 0.000) 9.137 6.911 ( 6.478 10.174 -0.000) 12.061 6.933 ( 1.084 2.887 -0.000) 3.084 7.162 ( -1.223 -2.722 0.000) 2.984 7.197 ( -2.906 3.939 -0.000) 4.895 7.359 ( 1.176 4.089 -0.000) 4.255 8.322 ( -2.443 -12.313 0.000) 12.553 8.613 ( -4.918 -6.288 0.000) 7.983 9.200 ( -5.139 -15.390 0.000) 16.225 9.856 ( 8.075 3.065 0.000) 8.637 11.183 ( -3.088 -24.912 0.000) 25.103 11.799 ( -2.251 13.558 -0.000) 13.744 12.464 ( -8.419 1.681 -0.000) 8.585 12.517 ( 8.667 15.145 -0.000) 17.449 13.687 ( 5.719 2.699 0.000) 6.323 14.033 ( -4.574 -5.333 0.000) 7.026 14.442 ( -2.406 -4.768 0.000) 5.340 22.494 ( 0.585 -0.286 0.000) 0.651 22.975 ( -7.335 -8.579 0.000) 11.287 23.744 ( 13.465 1.322 0.000) 13.530 24.701 ( 6.594 -17.477 0.000) 18.679 25.106 ( -0.905 15.319 -0.000) 15.345 25.353 ( 0.870 1.744 -0.000) 1.949 25.592 ( -3.312 -1.595 -0.000) 3.676 25.816 ( -9.199 1.976 -0.000) 9.409 ======================= Grid point 120 (57/90) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.610 ( 38.459 6.142 0.000) 38.946 2.625 ( 8.612 16.886 -0.000) 18.955 3.186 ( -5.530 -7.353 0.000) 9.201 3.613 ( -3.676 -31.936 0.000) 32.147 4.011 ( 14.583 5.923 0.000) 15.740 4.026 ( 1.193 18.387 -0.000) 18.425 4.354 ( 0.878 14.122 -0.000) 14.149 4.743 ( -15.288 -8.439 -0.000) 17.462 4.802 ( 8.093 12.951 -0.000) 15.271 5.215 ( 0.837 12.482 -0.000) 12.510 5.245 ( -8.657 -13.281 0.000) 15.853 5.518 ( -9.276 -4.999 -0.000) 10.537 7.010 ( 1.442 1.806 -0.000) 2.311 7.073 ( -1.136 -1.744 0.000) 2.082 7.179 ( 0.597 5.231 -0.000) 5.265 7.211 ( -3.696 4.268 -0.000) 5.646 7.607 ( 5.686 12.363 -0.000) 13.608 8.002 ( -10.140 -7.963 -0.000) 12.893 8.477 ( 4.367 -1.179 0.000) 4.524 8.758 ( -6.119 -14.580 0.000) 15.812 10.170 ( 15.519 3.791 0.000) 15.975 10.631 ( -3.988 -21.343 0.000) 21.712 12.042 ( -1.912 14.066 -0.000) 14.195 12.280 ( -12.322 1.602 -0.000) 12.426 13.039 ( 13.354 12.718 0.000) 18.441 13.532 ( -6.853 -13.600 0.000) 15.229 14.062 ( 3.869 5.927 -0.000) 7.078 14.268 ( -4.261 -5.325 0.000) 6.820 22.539 ( 2.946 1.638 0.000) 3.370 22.695 ( -4.803 -6.045 0.000) 7.721 24.087 ( 18.363 -0.630 0.000) 18.374 24.433 ( 4.482 -19.881 0.000) 20.380 25.335 ( -0.135 8.039 -0.000) 8.040 25.464 ( -0.985 9.284 -0.000) 9.336 25.475 ( -4.533 -1.820 -0.000) 4.885 25.646 ( -12.146 3.288 -0.000) 12.584 ======================= Grid point 125 (58/90) ======================= q-point: ( 0.28 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -0.000 12.470 14.820) 19.369 2.167 ( -0.000 22.441 20.738) 30.556 3.385 ( -0.000 9.193 -3.967) 10.012 3.396 ( -0.000 34.705 18.965) 39.549 3.741 ( 0.000 -4.184 4.277) 5.983 3.824 ( -0.000 18.533 0.065) 18.533 4.061 ( -0.000 8.593 -0.360) 8.600 4.493 ( 0.000 -6.523 3.275) 7.299 4.678 ( 0.000 7.460 -19.857) 21.212 5.489 ( 0.000 -15.152 -18.458) 23.880 5.504 ( -0.000 -0.156 11.541) 11.542 5.793 ( 0.000 -2.167 2.974) 3.680 6.826 ( -0.000 10.868 -0.530) 10.881 7.004 ( -0.000 0.070 1.434) 1.436 7.123 ( 0.000 -0.604 -3.333) 3.388 7.411 ( -0.000 -2.761 15.274) 15.521 7.422 ( -0.000 4.243 6.756) 7.978 8.366 ( 0.000 -12.464 2.111) 12.641 8.671 ( 0.000 -7.341 0.123) 7.342 9.220 ( 0.000 -14.523 -3.052) 14.840 9.849 ( -0.000 2.313 7.368) 7.722 11.108 ( 0.000 -11.883 -8.707) 14.732 11.809 ( -0.000 2.488 -3.135) 4.002 12.312 ( -0.000 13.729 -7.413) 15.603 12.504 ( 0.000 1.570 -5.287) 5.515 13.654 ( 0.000 -7.792 -11.020) 13.497 14.010 ( -0.000 4.928 12.628) 13.556 14.776 ( -0.000 -6.502 20.709) 21.705 22.504 ( -0.000 -0.844 1.526) 1.744 23.078 ( 0.000 -10.161 0.743) 10.188 23.568 ( -0.000 2.137 -1.440) 2.577 24.332 ( 0.000 2.374 -23.769) 23.888 25.042 ( 0.000 5.023 -9.937) 11.134 25.305 ( 0.000 -1.843 2.776) 3.332 25.596 ( 0.000 -3.587 -2.660) 4.466 26.200 ( -0.000 1.234 19.490) 19.529 ======================= Grid point 126 (59/90) ======================= q-point: ( 0.28 -0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 35.267 9.198 7.827) 37.277 2.637 ( 5.527 16.049 14.665) 22.431 3.434 ( -6.091 -10.590 5.505) 13.400 3.650 ( 9.055 -2.811 -4.858) 10.653 3.802 ( -0.080 -16.402 10.723) 19.596 4.048 ( 0.933 16.447 5.513) 17.371 4.274 ( 3.511 17.769 -2.533) 18.289 4.665 ( 3.259 13.935 0.032) 14.312 4.847 ( 0.237 6.366 -15.996) 17.218 5.039 ( -10.112 -10.380 -10.302) 17.780 5.473 ( -2.873 -4.519 5.531) 7.698 5.745 ( -3.452 0.754 7.042) 7.879 7.002 ( 0.851 -0.969 -1.516) 1.990 7.031 ( -0.046 5.422 -4.837) 7.266 7.131 ( 0.999 0.556 1.098) 1.585 7.447 ( -3.162 9.878 9.794) 14.265 7.564 ( 2.352 6.797 5.590) 9.109 8.160 ( -1.355 -5.252 4.294) 6.918 8.451 ( -2.929 -9.026 -2.311) 9.767 8.874 ( -3.905 -14.215 1.035) 14.778 9.974 ( 7.522 2.423 5.490) 9.622 10.707 ( -1.548 -20.646 1.876) 20.789 11.982 ( -2.002 12.254 -10.196) 16.066 12.454 ( -6.581 2.053 -4.256) 8.102 12.661 ( 8.012 9.850 -10.989) 16.792 13.460 ( -2.518 -8.979 -13.170) 16.138 14.155 ( 2.433 6.667 14.616) 16.249 14.597 ( -3.721 -6.807 19.365) 20.861 22.502 ( 1.477 -0.083 1.183) 1.895 22.804 ( -4.888 -8.570 0.823) 9.901 23.739 ( 10.837 0.737 -2.805) 11.218 24.275 ( 5.376 -11.879 -7.073) 14.834 25.179 ( -1.901 7.325 -19.538) 20.952 25.322 ( 0.942 2.504 0.766) 2.782 25.508 ( -1.548 -3.082 -1.809) 3.894 26.180 ( -7.983 5.965 18.548) 21.056 ======================= Grid point 127 (60/90) ======================= q-point: ( 0.28 -0.15 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.722 ( 13.265 -13.265 4.124) 19.208 2.829 ( 14.499 -14.499 -1.794) 20.583 2.935 ( 2.834 -2.834 13.796) 14.367 3.403 ( -0.696 0.696 14.443) 14.477 4.021 ( 5.906 -5.906 -7.405) 11.162 4.113 ( 4.925 -4.925 6.989) 9.867 4.624 ( -7.780 7.780 -4.570) 11.914 4.633 ( -6.479 6.479 -2.746) 9.565 4.920 ( -2.601 2.601 -14.192) 14.661 5.008 ( -4.983 4.983 -1.094) 7.132 5.309 ( -0.734 0.734 0.605) 1.201 5.705 ( -5.372 5.372 11.079) 13.434 6.995 ( 1.395 -1.395 -2.547) 3.222 7.065 ( -0.855 0.855 -1.738) 2.117 7.161 ( -1.190 1.190 -2.298) 2.848 7.528 ( -6.860 6.860 13.348) 16.501 7.763 ( -1.786 1.786 -4.040) 4.765 8.019 ( -4.643 4.643 6.287) 9.090 8.378 ( 6.085 -6.085 -3.243) 9.196 8.600 ( 2.973 -2.973 5.899) 7.244 10.200 ( 5.591 -5.591 0.498) 7.922 10.348 ( 7.773 -7.773 7.296) 13.194 12.121 ( -7.493 7.493 -13.307) 17.010 12.372 ( -5.615 5.615 -0.709) 7.973 12.931 ( 4.330 -4.330 -17.416) 18.461 13.264 ( -0.409 0.409 -8.069) 8.090 14.358 ( 0.032 -0.032 13.553) 13.553 14.377 ( -0.560 0.560 19.938) 19.953 22.583 ( 1.188 -1.188 0.309) 1.708 22.591 ( 1.359 -1.359 1.272) 2.304 23.915 ( 6.342 -6.342 -8.078) 12.071 24.155 ( 11.183 -11.183 2.940) 16.086 25.231 ( -3.151 3.151 -20.126) 20.613 25.388 ( 0.227 -0.227 -1.489) 1.523 25.438 ( -2.683 2.683 -2.297) 4.435 26.154 ( -9.204 9.204 18.680) 22.768 ======================= Grid point 133 (61/90) ======================= q-point: ( 0.41 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( -0.000 8.556 16.995) 19.027 2.964 ( -0.000 12.586 21.803) 25.175 3.299 ( 0.000 1.083 -13.894) 13.936 3.594 ( 0.000 -15.508 0.862) 15.532 3.948 ( 0.000 -17.482 0.684) 17.495 4.157 ( -0.000 15.404 -4.044) 15.926 4.395 ( -0.000 16.398 25.753) 30.531 4.473 ( 0.000 7.270 -15.875) 17.460 4.695 ( -0.000 9.423 6.713) 11.570 4.942 ( 0.000 -6.377 -9.049) 11.070 5.608 ( 0.000 -3.656 3.978) 5.403 5.904 ( -0.000 3.708 5.095) 6.301 6.854 ( 0.000 -1.123 -9.703) 9.768 6.950 ( -0.000 5.441 -3.589) 6.519 7.134 ( 0.000 -1.842 -1.037) 2.114 7.578 ( -0.000 1.005 2.829) 3.002 7.774 ( -0.000 9.372 11.286) 14.670 8.275 ( -0.000 -1.881 6.653) 6.914 8.437 ( 0.000 -12.194 -2.907) 12.536 8.948 ( 0.000 -8.705 2.188) 8.976 10.076 ( -0.000 1.462 10.578) 10.678 10.773 ( 0.000 -16.551 3.118) 16.842 11.731 ( -0.000 9.840 -14.397) 17.439 12.384 ( 0.000 0.981 -8.999) 9.053 12.395 ( -0.000 6.314 -6.263) 8.893 13.212 ( 0.000 -5.471 -12.635) 13.768 14.459 ( -0.000 5.328 15.738) 16.615 15.041 ( -0.000 -5.837 18.800) 19.686 22.526 ( -0.000 -0.847 2.314) 2.464 22.905 ( 0.000 -10.454 3.215) 10.937 23.571 ( -0.000 2.154 -2.656) 3.420 23.965 ( 0.000 -0.625 -15.476) 15.489 24.867 ( 0.000 2.566 -12.483) 12.745 25.331 ( -0.000 -0.057 0.814) 0.816 25.483 ( 0.000 -2.254 -1.864) 2.925 26.590 ( -0.000 4.628 12.937) 13.740 ======================= Grid point 134 (62/90) ======================= q-point: ( 0.41 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( 28.647 6.234 11.910) 31.644 2.962 ( -3.152 -29.216 7.115) 30.235 3.227 ( 2.382 1.736 17.300) 17.549 3.400 ( 5.774 -3.541 -9.538) 11.698 3.652 ( 3.187 -10.885 -11.644) 16.255 4.425 ( -1.657 6.491 6.612) 9.413 4.539 ( 2.370 4.486 9.644) 10.897 4.615 ( 1.020 3.211 -12.915) 13.347 4.732 ( -6.470 -0.629 -7.692) 10.071 5.078 ( 0.282 15.289 4.616) 15.973 5.464 ( -5.618 -4.077 4.416) 8.227 5.969 ( -2.876 4.816 5.902) 8.142 6.851 ( 2.591 -2.026 -7.884) 8.543 7.003 ( -2.244 1.455 -6.296) 6.840 7.119 ( 1.684 -0.474 -2.659) 3.183 7.645 ( 1.797 1.560 -3.365) 4.121 7.911 ( -0.467 7.082 6.644) 9.722 8.147 ( -6.647 -7.780 2.403) 10.511 8.380 ( 2.245 7.009 10.438) 12.772 8.755 ( -2.906 -6.332 7.129) 9.968 10.150 ( 4.450 0.963 7.951) 9.163 10.440 ( 1.131 -14.079 7.196) 15.852 11.921 ( -2.908 9.026 -15.628) 18.280 12.369 ( -2.528 1.234 -7.887) 8.374 12.514 ( 4.849 -0.924 -11.675) 12.676 13.117 ( -1.827 -1.233 -8.887) 9.156 14.592 ( 1.965 4.367 13.835) 14.640 14.895 ( -4.014 -2.844 21.291) 21.852 22.537 ( 2.434 0.269 1.927) 3.117 22.673 ( -2.369 -7.375 2.778) 8.230 23.658 ( 3.563 0.241 -6.041) 7.018 23.947 ( 7.773 -8.715 -4.974) 12.693 24.914 ( -1.039 2.395 -15.007) 15.232 25.345 ( 0.452 0.208 -1.365) 1.453 25.447 ( -1.504 0.623 -1.331) 2.103 26.639 ( -6.473 7.298 12.806) 16.098 ======================= Grid point 140 (63/90) ======================= q-point: (-0.46 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( -0.000 4.437 10.682) 11.567 2.972 ( 0.000 -1.038 -14.866) 14.902 3.165 ( 0.000 -30.644 7.229) 31.485 3.324 ( 0.000 -12.002 -11.483) 16.610 3.710 ( -0.000 1.909 18.920) 19.016 4.230 ( 0.000 0.046 -17.289) 17.289 4.276 ( -0.000 8.481 -8.597) 12.076 4.647 ( 0.000 -4.840 -3.749) 6.122 5.007 ( -0.000 0.192 13.801) 13.802 5.187 ( -0.000 15.591 6.039) 16.720 5.611 ( 0.000 -2.425 3.514) 4.269 6.062 ( -0.000 4.622 1.047) 4.739 6.630 ( 0.000 -2.014 -9.416) 9.629 6.929 ( 0.000 1.642 -5.443) 5.686 7.004 ( 0.000 -2.140 -2.174) 3.050 7.579 ( 0.000 -0.078 -1.183) 1.186 7.856 ( 0.000 -9.336 -5.781) 10.981 8.456 ( -0.000 7.645 12.930) 15.021 8.541 ( -0.000 8.810 8.006) 11.904 8.928 ( -0.000 -3.124 6.514) 7.225 10.295 ( -0.000 0.492 8.224) 8.238 10.556 ( 0.000 -12.614 5.384) 13.715 11.691 ( -0.000 8.752 -8.590) 12.263 12.207 ( 0.000 -0.072 -8.718) 8.718 12.275 ( 0.000 -2.928 -8.091) 8.604 13.008 ( 0.000 0.839 -3.208) 3.316 14.805 ( -0.000 4.767 8.573) 9.809 15.310 ( -0.000 -0.950 14.616) 14.647 22.560 ( -0.000 -0.526 2.334) 2.393 22.779 ( 0.000 -10.033 4.972) 11.197 23.548 ( 0.000 1.372 -3.264) 3.540 23.683 ( 0.000 -1.754 -9.842) 9.997 24.691 ( 0.000 0.452 -7.699) 7.712 25.322 ( 0.000 -0.995 -0.429) 1.083 25.453 ( -0.000 0.637 0.479) 0.797 26.903 ( -0.000 7.024 6.242) 9.396 ======================= Grid point 141 (64/90) ======================= q-point: (-0.46 -0.17 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 11.427 -11.427 6.732) 17.507 2.524 ( 12.066 -12.066 7.649) 18.700 3.032 ( 3.390 -3.390 -13.495) 14.321 3.117 ( 7.346 -7.346 -13.780) 17.258 3.761 ( -1.970 1.970 23.960) 24.121 4.226 ( 1.735 -1.735 -20.929) 21.072 4.418 ( -3.309 3.309 -12.381) 13.236 4.550 ( 2.037 -2.037 -5.671) 6.361 5.004 ( 0.893 -0.893 13.497) 13.556 5.410 ( -6.834 6.834 3.900) 10.422 5.528 ( -1.454 1.454 4.987) 5.394 6.114 ( -2.355 2.355 0.871) 3.442 6.616 ( 2.747 -2.747 -9.947) 10.679 6.894 ( -2.946 2.946 -5.782) 7.127 7.047 ( 1.942 -1.942 -0.642) 2.820 7.572 ( 0.188 -0.188 -4.104) 4.113 7.732 ( 6.042 -6.042 -4.801) 9.801 8.521 ( -8.067 8.067 14.062) 18.108 8.701 ( -3.133 3.133 7.733) 8.912 8.856 ( 0.574 -0.574 9.795) 9.828 10.307 ( 0.196 -0.196 6.708) 6.714 10.411 ( 5.026 -5.026 7.519) 10.347 11.789 ( -3.137 3.137 -9.006) 10.039 12.202 ( -0.120 0.120 -9.045) 9.047 12.242 ( 2.577 -2.577 -9.570) 10.240 13.018 ( -1.106 1.106 -2.054) 2.582 14.867 ( -1.407 1.407 9.199) 9.411 15.288 ( -1.965 1.965 16.002) 16.241 22.571 ( 0.760 -0.760 1.474) 1.824 22.636 ( 3.555 -3.555 4.903) 7.023 23.538 ( -1.465 1.465 -6.425) 6.751 23.707 ( 6.188 -6.188 -4.148) 9.685 24.699 ( -0.249 0.249 -8.730) 8.737 25.309 ( 0.534 -0.534 -0.965) 1.225 25.462 ( -1.043 1.043 0.473) 1.550 26.973 ( -5.651 5.651 6.760) 10.467 ======================= Grid point 147 (65/90) ======================= q-point: (-0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 0.000 -0.966 -15.437) 15.468 2.414 ( 0.000 -24.598 -16.701) 29.732 2.886 ( -0.000 2.156 6.016) 6.391 3.044 ( 0.000 -12.272 7.797) 14.539 3.767 ( 0.000 -6.281 -20.251) 21.203 4.104 ( -0.000 8.441 0.766) 8.475 4.211 ( 0.000 3.377 -9.225) 9.823 4.508 ( 0.000 -9.844 8.706) 13.142 4.846 ( 0.000 -4.702 -25.974) 26.396 5.537 ( -0.000 10.145 3.381) 10.694 5.654 ( -0.000 -0.540 3.314) 3.357 6.113 ( -0.000 2.046 -2.779) 3.451 6.423 ( 0.000 -2.998 -3.639) 4.715 6.805 ( 0.000 -0.482 -7.808) 7.822 7.195 ( -0.000 7.240 14.868) 16.537 7.564 ( 0.000 -6.216 -4.467) 7.655 7.570 ( 0.000 -3.525 4.491) 5.710 8.820 ( -0.000 5.876 3.734) 6.962 8.830 ( -0.000 5.001 5.828) 7.680 9.092 ( -0.000 1.608 12.907) 13.007 10.378 ( 0.000 -0.053 -1.479) 1.480 10.436 ( 0.000 -5.932 -0.736) 5.977 11.711 ( -0.000 1.404 -1.248) 1.878 12.081 ( 0.000 -1.240 -3.205) 3.437 12.082 ( 0.000 -0.654 -1.723) 1.843 13.058 ( -0.000 1.440 4.794) 5.005 15.029 ( -0.000 5.060 4.482) 6.760 15.538 ( -0.000 1.750 5.834) 6.090 22.593 ( -0.000 -0.077 1.386) 1.388 22.682 ( 0.000 -8.338 3.622) 9.091 23.503 ( 0.000 0.355 -2.629) 2.653 23.515 ( 0.000 -0.371 -4.522) 4.537 24.596 ( 0.000 -0.513 -1.266) 1.366 25.305 ( 0.000 -1.013 1.529) 1.834 25.494 ( -0.000 0.788 1.479) 1.676 27.115 ( -0.000 6.251 0.898) 6.316 ======================= Grid point 151 (66/90) ======================= q-point: ( 0.68 -0.18 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.233 ( -6.513 6.513 4.814) 10.393 3.448 ( 2.940 -2.940 -5.271) 6.714 3.672 ( -7.288 7.288 5.430) 11.650 3.734 ( -9.880 9.880 -3.186) 14.332 3.966 ( -2.322 2.322 3.014) 4.457 4.020 ( -9.727 9.727 -1.342) 13.821 4.328 ( 2.296 -2.296 -0.193) 3.253 4.450 ( 14.052 -14.052 -1.260) 19.912 5.057 ( -2.687 2.687 -3.598) 5.233 5.141 ( 1.239 -1.239 5.026) 5.323 5.562 ( -4.126 4.126 -0.587) 5.864 5.780 ( 5.571 -5.571 0.446) 7.891 6.766 ( -3.503 3.503 1.441) 5.159 6.864 ( 0.460 -0.460 -1.458) 1.596 7.303 ( -7.061 7.061 -2.112) 10.207 7.567 ( -0.224 0.224 5.610) 5.619 7.839 ( 3.023 -3.023 3.296) 5.399 7.854 ( 9.480 -9.480 -7.055) 15.150 8.599 ( -2.464 2.464 0.010) 3.485 8.765 ( 4.686 -4.686 -1.147) 6.726 10.500 ( -4.106 4.106 -0.067) 5.807 10.692 ( 4.173 -4.173 0.283) 5.908 11.714 ( -5.150 5.150 -2.515) 7.706 11.928 ( 4.389 -4.389 2.007) 6.523 12.560 ( -6.269 6.269 1.463) 8.985 12.787 ( 4.773 -4.773 -1.429) 6.900 14.888 ( -3.263 3.263 1.460) 4.840 15.095 ( 6.201 -6.201 -1.490) 8.895 22.587 ( -1.374 1.374 0.652) 2.050 22.704 ( 4.249 -4.249 -1.228) 6.134 23.695 ( -6.969 6.969 -0.420) 9.865 23.910 ( 3.058 -3.058 1.339) 4.527 25.285 ( -13.691 13.691 3.995) 19.770 25.375 ( -0.474 0.474 -1.343) 1.500 25.435 ( -2.614 2.614 -5.363) 6.513 26.037 ( 16.796 -16.796 2.167) 23.852 ======================= Grid point 154 (67/90) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 0.000 0.000 -24.173) 24.173 1.706 ( 0.000 0.000 -24.173) 24.173 3.099 ( -0.000 -0.000 9.165) 9.165 3.099 ( -0.000 -0.000 9.165) 9.165 3.267 ( 0.000 0.000 -19.332) 19.332 3.955 ( 0.000 0.000 -51.970) 51.970 4.114 ( 0.000 0.000 -1.866) 1.866 4.114 ( 0.000 0.000 -1.866) 1.866 4.529 ( 0.000 0.000 -3.218) 3.218 5.697 ( -0.000 -0.000 0.872) 0.872 5.697 ( -0.000 -0.000 0.872) 0.872 6.054 ( 0.000 0.000 -4.565) 4.565 6.482 ( -0.000 -0.000 13.786) 13.786 6.631 ( 0.000 0.000 -7.763) 7.763 7.432 ( 0.000 0.000 -3.308) 3.308 7.432 ( 0.000 0.000 -3.308) 3.308 7.873 ( -0.000 -0.000 28.496) 28.496 8.923 ( -0.000 -0.000 0.706) 0.706 8.923 ( -0.000 -0.000 0.706) 0.706 9.401 ( -0.000 -0.000 12.749) 12.749 10.234 ( 0.000 0.000 -11.589) 11.589 10.234 ( 0.000 0.000 -11.589) 11.589 11.698 ( -0.000 -0.000 0.567) 0.567 12.130 ( -0.000 -0.000 6.617) 6.617 12.130 ( -0.000 -0.000 6.617) 6.617 13.243 ( -0.000 -0.000 12.027) 12.027 15.176 ( -0.000 -0.000 2.601) 2.601 15.571 ( 0.000 0.000 -4.971) 4.971 22.602 ( 0.000 0.000 -0.573) 0.573 22.602 ( 0.000 0.000 -0.573) 0.573 23.471 ( 0.000 0.000 -0.607) 0.607 23.471 ( 0.000 0.000 -0.607) 0.607 24.634 ( -0.000 -0.000 5.721) 5.721 25.360 ( -0.000 -0.000 5.273) 5.273 25.525 ( -0.000 -0.000 0.526) 0.526 27.165 ( 0.000 0.000 -3.438) 3.438 ======================= Grid point 157 (68/90) ======================= q-point: (-0.19 -0.19 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.070 ( 11.201 11.201 -10.371) 18.934 3.467 ( -7.953 -7.953 -2.738) 11.576 3.563 ( 13.266 13.266 -5.893) 19.664 3.807 ( 8.309 8.309 3.836) 12.361 3.969 ( 2.942 2.942 1.961) 4.599 4.106 ( 9.755 9.755 6.928) 15.438 4.381 ( -0.828 -0.828 5.667) 5.787 4.503 ( -15.304 -15.304 3.928) 21.997 4.813 ( 4.681 4.681 -24.555) 25.432 4.949 ( -1.063 -1.063 -12.524) 12.614 5.540 ( 2.533 2.533 -2.522) 4.381 5.733 ( -5.377 -5.377 -4.020) 8.602 6.847 ( 4.110 4.110 8.083) 9.956 6.961 ( 0.733 0.733 5.731) 5.824 7.323 ( 3.565 3.565 -0.431) 5.060 7.436 ( 0.830 0.830 -7.176) 7.271 7.782 ( -0.612 -0.612 -2.513) 2.657 7.968 ( -10.970 -10.970 3.972) 16.014 8.577 ( 2.127 2.127 -1.775) 3.493 8.779 ( -6.573 -6.573 0.488) 9.308 10.475 ( 5.196 5.196 -2.514) 7.767 10.693 ( -4.230 -4.230 0.727) 6.026 11.789 ( 2.506 2.506 4.328) 5.594 11.928 ( -3.526 -3.526 1.948) 5.353 12.573 ( 8.190 8.190 2.930) 11.947 12.876 ( -6.395 -6.395 7.508) 11.754 14.778 ( 4.641 4.641 -9.398) 11.463 15.037 ( -7.264 -7.264 -7.152) 12.518 22.572 ( 1.683 1.683 -0.773) 2.503 22.711 ( -5.186 -5.186 -0.298) 7.340 23.809 ( 6.556 6.556 10.836) 14.262 23.965 ( -0.862 -0.862 6.321) 6.437 25.198 ( 10.842 10.842 -4.040) 15.856 25.404 ( -1.036 -1.036 1.413) 2.036 25.526 ( 3.224 3.224 3.113) 5.521 25.949 ( -14.597 -14.597 -6.553) 21.659 ======================= Grid point 176 (69/90) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -0.000 14.622 -0.000) 14.622 1.932 ( -0.000 26.778 -0.000) 26.778 3.195 ( -0.000 32.965 -0.000) 32.965 3.422 ( -0.000 11.403 -0.000) 11.403 3.693 ( -0.000 0.994 -0.000) 0.994 3.825 ( -0.000 19.309 -0.000) 19.309 4.065 ( -0.000 7.308 -0.000) 7.308 4.466 ( 0.000 -8.447 0.000) 8.447 4.983 ( -0.000 10.849 -0.000) 10.849 5.288 ( 0.000 -2.691 0.000) 2.691 5.744 ( 0.000 -21.610 0.000) 21.610 5.763 ( 0.000 -3.016 0.000) 3.016 6.833 ( -0.000 12.825 -0.000) 12.825 6.921 ( -0.000 2.987 -0.000) 2.987 7.176 ( 0.000 -3.080 0.000) 3.080 7.228 ( -0.000 5.419 -0.000) 5.419 7.350 ( -0.000 2.109 -0.000) 2.109 8.343 ( 0.000 -12.913 0.000) 12.913 8.668 ( 0.000 -6.695 0.000) 6.695 9.254 ( 0.000 -15.868 0.000) 15.868 9.771 ( -0.000 2.779 -0.000) 2.779 11.213 ( 0.000 -25.838 0.000) 25.838 11.828 ( -0.000 13.401 -0.000) 13.401 12.424 ( -0.000 15.301 -0.000) 15.301 12.559 ( -0.000 1.613 -0.000) 1.613 13.620 ( -0.000 4.567 -0.000) 4.567 14.081 ( 0.000 -6.240 0.000) 6.240 14.467 ( 0.000 -4.792 0.000) 4.792 22.488 ( 0.000 -0.809 0.000) 0.809 23.072 ( 0.000 -10.545 0.000) 10.545 23.583 ( -0.000 2.242 -0.000) 2.242 24.626 ( 0.000 -15.535 0.000) 15.535 25.115 ( -0.000 15.662 -0.000) 15.662 25.344 ( -0.000 1.961 -0.000) 1.961 25.620 ( 0.000 -3.025 0.000) 3.025 25.921 ( -0.000 1.714 -0.000) 1.714 ======================= Grid point 177 (70/90) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 38.885 9.192 0.000) 39.956 2.481 ( 5.059 20.269 -0.000) 20.891 3.332 ( -5.888 -5.378 -0.000) 7.974 3.679 ( -1.995 -30.173 0.000) 30.239 3.719 ( 11.098 3.819 0.000) 11.737 4.012 ( 0.252 19.247 -0.000) 19.249 4.302 ( 3.059 19.621 -0.000) 19.858 4.666 ( 4.924 14.221 -0.000) 15.050 5.041 ( -13.262 -7.462 -0.000) 15.217 5.219 ( -0.428 11.936 -0.000) 11.944 5.347 ( -1.018 -13.761 0.000) 13.799 5.660 ( -4.395 -3.509 -0.000) 5.624 6.987 ( 0.801 2.014 -0.000) 2.167 7.093 ( -0.779 0.674 -0.000) 1.030 7.146 ( 2.099 7.773 -0.000) 8.052 7.309 ( -5.408 5.679 -0.000) 7.842 7.508 ( 4.347 11.264 -0.000) 12.073 8.115 ( -1.389 -7.274 0.000) 7.405 8.475 ( -2.958 -7.020 0.000) 7.618 8.864 ( -3.904 -17.093 0.000) 17.533 9.917 ( 8.623 2.824 0.000) 9.074 10.688 ( -1.740 -22.868 0.000) 22.935 12.087 ( -2.062 14.147 -0.000) 14.296 12.499 ( -8.320 1.733 -0.000) 8.498 12.810 ( 8.392 13.094 -0.000) 15.552 13.600 ( -0.386 -9.733 0.000) 9.740 14.023 ( 0.184 3.254 -0.000) 3.259 14.337 ( -2.384 -5.295 0.000) 5.806 22.490 ( 1.744 -0.081 0.000) 1.746 22.797 ( -4.644 -8.756 0.000) 9.911 23.767 ( 12.075 1.084 0.000) 12.123 24.344 ( 3.576 -16.868 0.000) 17.243 25.311 ( 1.444 2.923 -0.000) 3.260 25.503 ( -1.864 14.191 -0.000) 14.313 25.525 ( -1.307 -4.471 0.000) 4.658 25.878 ( -8.747 3.693 -0.000) 9.494 ======================= Grid point 178 (71/90) ======================= q-point: ( 0.21 -0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.717 ( -3.394 -29.640 0.000) 29.834 2.717 ( 29.640 3.394 0.000) 29.834 3.045 ( 1.717 -3.009 0.000) 3.465 3.045 ( 3.009 -1.717 0.000) 3.465 4.088 ( -2.422 -10.792 0.000) 11.061 4.088 ( 10.792 2.422 0.000) 11.061 4.669 ( -15.337 1.216 -0.000) 15.385 4.669 ( -1.216 15.337 -0.000) 15.385 5.042 ( -9.429 -6.953 -0.000) 11.715 5.042 ( 6.953 9.429 -0.000) 11.715 5.451 ( -6.553 1.988 0.000) 6.848 5.451 ( -1.988 6.553 0.000) 6.848 7.039 ( -0.506 -0.764 0.000) 0.916 7.039 ( 0.764 0.506 0.000) 0.916 7.291 ( -4.853 4.543 0.000) 6.647 7.291 ( -4.543 4.853 0.000) 6.647 7.875 ( -10.332 -3.107 0.000) 10.789 7.875 ( 3.107 10.332 0.000) 10.789 8.480 ( 0.366 -10.039 0.000) 10.046 8.480 ( 10.039 -0.366 0.000) 10.046 10.234 ( -1.818 -16.077 0.000) 16.179 10.234 ( 16.077 1.818 0.000) 16.179 12.320 ( -10.677 3.945 -0.000) 11.382 12.320 ( -3.945 10.677 -0.000) 11.382 13.257 ( -4.949 -9.395 0.000) 10.619 13.257 ( 9.395 4.949 0.000) 10.619 14.167 ( -3.905 -3.978 0.000) 5.575 14.167 ( 3.978 3.905 0.000) 5.575 22.579 ( -2.266 -5.185 0.000) 5.658 22.579 ( 5.185 2.266 0.000) 5.658 24.059 ( 3.405 -14.467 0.000) 14.862 24.059 ( 14.467 -3.405 0.000) 14.862 25.406 ( -1.587 -3.825 0.000) 4.142 25.406 ( 3.825 1.587 0.000) 4.142 25.731 ( -9.600 7.739 0.000) 12.330 25.731 ( -7.739 9.600 0.000) 12.330 ======================= Grid point 184 (72/90) ======================= q-point: ( 0.35 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -0.000 10.888 12.056) 16.245 2.581 ( -0.000 17.591 14.599) 22.860 3.515 ( -0.000 4.132 -7.230) 8.328 3.518 ( 0.000 -13.771 7.427) 15.646 3.821 ( 0.000 -20.946 11.787) 24.035 4.039 ( -0.000 16.450 4.672) 17.100 4.232 ( -0.000 20.270 -3.095) 20.505 4.627 ( -0.000 15.440 1.454) 15.508 4.839 ( 0.000 7.805 -19.921) 21.396 5.166 ( 0.000 -14.382 -11.637) 18.500 5.491 ( -0.000 -1.556 8.610) 8.750 5.777 ( -0.000 1.060 6.549) 6.634 6.991 ( 0.000 -1.433 -2.539) 2.915 7.037 ( -0.000 9.363 -4.834) 10.537 7.116 ( 0.000 -0.809 1.436) 1.648 7.483 ( -0.000 8.961 5.111) 10.316 7.539 ( -0.000 7.261 10.925) 13.118 8.163 ( 0.000 -6.440 4.108) 7.638 8.494 ( 0.000 -10.070 -2.229) 10.313 8.915 ( 0.000 -14.682 1.037) 14.718 9.897 ( -0.000 2.292 6.606) 6.993 10.723 ( 0.000 -21.237 1.703) 21.305 12.004 ( -0.000 12.725 -10.635) 16.584 12.534 ( 0.000 1.277 -5.430) 5.578 12.565 ( -0.000 10.381 -10.737) 14.935 13.483 ( 0.000 -8.530 -12.386) 15.039 14.131 ( -0.000 6.280 14.163) 15.493 14.636 ( -0.000 -6.914 20.175) 21.327 22.487 ( 0.000 -0.833 1.470) 1.689 22.864 ( 0.000 -10.512 1.154) 10.575 23.617 ( -0.000 2.571 -1.688) 3.076 24.218 ( 0.000 -10.676 -8.785) 13.825 25.196 ( 0.000 6.101 -19.087) 20.038 25.314 ( -0.000 3.927 0.096) 3.929 25.524 ( 0.000 -2.921 -1.870) 3.468 26.265 ( -0.000 4.730 18.785) 19.372 ======================= Grid point 185 (73/90) ======================= q-point: ( 0.35 -0.22 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( 33.688 6.906 7.437) 35.183 2.881 ( -1.532 -25.739 10.122) 27.700 2.892 ( 0.326 -4.464 1.386) 4.685 3.491 ( -5.143 -2.242 11.446) 12.747 3.763 ( 12.788 1.487 -1.673) 12.983 4.098 ( -0.341 -9.803 2.465) 10.114 4.628 ( 0.530 15.809 -5.878) 16.875 4.876 ( -9.447 1.164 -6.984) 11.806 4.948 ( -0.535 6.341 -5.520) 8.424 5.024 ( 1.493 10.200 -6.942) 12.428 5.388 ( -4.465 -3.926 1.895) 6.240 5.801 ( -3.302 4.045 10.816) 12.010 6.970 ( 1.019 -1.538 -3.998) 4.404 7.084 ( -0.944 0.160 0.010) 0.957 7.190 ( -1.418 4.820 -6.658) 8.341 7.653 ( -5.159 8.262 13.585) 16.716 7.724 ( 3.423 8.785 -3.210) 9.960 8.138 ( -3.077 1.115 7.246) 7.950 8.256 ( 3.096 -8.275 -3.820) 9.625 8.611 ( -2.191 -11.001 6.887) 13.162 10.018 ( 7.539 1.783 4.774) 9.099 10.318 ( -0.525 -16.328 4.431) 16.927 12.229 ( -3.199 11.055 -12.509) 16.998 12.491 ( -5.311 1.714 -4.114) 6.933 12.792 ( 6.759 2.245 -16.177) 17.675 13.308 ( -2.159 -4.992 -8.372) 9.983 14.281 ( 2.867 5.405 15.704) 16.854 14.467 ( -3.477 -5.540 19.181) 20.266 22.503 ( 3.028 0.188 1.216) 3.269 22.636 ( -2.128 -7.564 1.097) 7.934 23.755 ( 7.607 0.736 -3.433) 8.379 24.013 ( 3.424 -12.274 -1.820) 12.872 25.247 ( 0.590 0.532 -13.627) 13.650 25.382 ( -0.139 -0.088 -3.042) 3.046 25.514 ( -3.158 5.173 -7.797) 9.875 26.315 ( -5.908 6.731 19.208) 21.193 ======================= Grid point 191 (74/90) ======================= q-point: ( 0.48 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( -0.000 6.626 14.937) 16.341 2.993 ( 0.000 -27.060 7.526) 28.087 3.218 ( -0.000 -0.922 20.792) 20.812 3.304 ( 0.000 -0.348 -16.200) 16.204 3.634 ( 0.000 -12.602 -10.008) 16.092 4.454 ( -0.000 13.195 -8.940) 15.938 4.501 ( -0.000 -1.920 30.645) 30.705 4.602 ( 0.000 5.001 -19.395) 20.029 4.803 ( 0.000 -0.356 -9.938) 9.944 5.070 ( -0.000 15.471 5.944) 16.573 5.528 ( 0.000 -3.762 4.738) 6.050 5.998 ( -0.000 4.798 5.587) 7.365 6.822 ( 0.000 -1.941 -8.745) 8.958 7.050 ( -0.000 4.641 -6.774) 8.211 7.081 ( 0.000 -2.572 -3.152) 4.068 7.620 ( -0.000 2.168 -2.639) 3.415 7.918 ( -0.000 1.248 2.718) 2.991 8.228 ( 0.000 -4.563 6.150) 7.658 8.345 ( -0.000 7.398 10.941) 13.208 8.790 ( 0.000 -7.002 7.335) 10.141 10.103 ( -0.000 1.144 9.763) 9.829 10.431 ( 0.000 -14.898 6.321) 16.184 11.950 ( -0.000 10.001 -16.316) 19.137 12.399 ( 0.000 0.508 -9.459) 9.473 12.458 ( 0.000 0.028 -10.212) 10.212 13.136 ( 0.000 -1.863 -9.019) 9.210 14.570 ( -0.000 4.785 14.526) 15.294 14.939 ( -0.000 -3.719 21.502) 21.822 22.510 ( -0.000 -0.682 2.369) 2.465 22.701 ( 0.000 -9.070 2.869) 9.513 23.615 ( -0.000 2.033 -3.231) 3.817 23.866 ( 0.000 -7.325 -7.789) 10.693 24.925 ( 0.000 2.479 -15.376) 15.574 25.340 ( 0.000 0.227 -1.314) 1.334 25.464 ( 0.000 0.770 -1.689) 1.856 26.707 ( -0.000 6.254 13.225) 14.629 ======================= Grid point 192 (75/90) ======================= q-point: (-0.52 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 12.169 -12.169 11.357) 20.619 2.313 ( 12.778 -12.778 10.945) 21.127 3.265 ( -0.318 0.318 22.214) 22.219 3.351 ( 2.448 -2.448 -15.583) 15.963 3.450 ( 7.222 -7.222 -17.014) 19.844 4.454 ( -0.465 0.465 30.971) 30.978 4.659 ( -1.805 1.805 -21.018) 21.173 4.694 ( -2.594 2.593 -10.163) 10.804 4.710 ( -2.307 2.307 -8.772) 9.359 5.318 ( -5.767 5.767 5.209) 9.678 5.417 ( -1.117 1.117 5.909) 6.117 6.050 ( -2.734 2.734 5.766) 6.942 6.806 ( 2.144 -2.144 -8.336) 8.870 7.028 ( -1.153 1.153 -6.039) 6.255 7.130 ( -1.238 1.238 -6.165) 6.409 7.666 ( -0.267 0.267 -5.447) 5.460 7.857 ( 6.648 -6.648 -7.417) 11.975 8.200 ( -7.616 7.616 17.180) 20.277 8.505 ( -2.967 2.967 11.466) 12.209 8.657 ( 2.252 -2.252 10.259) 10.742 10.153 ( 1.315 -1.315 7.631) 7.854 10.234 ( 5.146 -5.146 9.070) 11.629 12.064 ( -4.552 4.552 -17.616) 18.755 12.391 ( -0.973 0.973 -8.862) 8.968 12.464 ( 2.851 -2.851 -12.177) 12.828 13.116 ( -0.533 0.533 -7.187) 7.227 14.635 ( -0.191 0.191 13.525) 13.527 14.883 ( -1.127 1.127 23.668) 23.721 22.538 ( 1.627 -1.627 1.667) 2.841 22.555 ( 2.450 -2.450 3.181) 4.704 23.660 ( 0.271 -0.271 -5.595) 5.608 23.782 ( 6.083 -6.083 -2.988) 9.107 24.949 ( -1.021 1.021 -15.454) 15.521 25.339 ( 0.452 -0.452 -1.639) 1.760 25.479 ( -1.743 1.743 -2.707) 3.661 26.769 ( -4.870 4.870 13.529) 15.181 ======================= Grid point 198 (76/90) ======================= q-point: (-0.38 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( -0.000 2.401 7.608) 7.978 2.539 ( 0.000 -25.944 5.920) 26.611 2.957 ( 0.000 -0.406 -13.575) 13.581 3.073 ( 0.000 -10.629 -12.674) 16.541 3.782 ( -0.000 3.101 26.228) 26.410 4.204 ( 0.000 -1.589 -23.025) 23.080 4.433 ( 0.000 5.923 -12.166) 13.531 4.547 ( 0.000 -4.355 -10.011) 10.917 4.994 ( -0.000 -0.835 12.553) 12.581 5.455 ( -0.000 9.805 4.988) 11.001 5.573 ( -0.000 -1.256 4.664) 4.830 6.138 ( -0.000 2.453 0.603) 2.526 6.582 ( 0.000 -2.366 -10.214) 10.485 6.969 ( 0.000 2.175 -8.530) 8.803 6.987 ( -0.000 0.346 2.017) 2.047 7.576 ( 0.000 -0.340 -2.766) 2.787 7.662 ( 0.000 -8.140 -5.488) 9.817 8.627 ( -0.000 8.058 14.346) 16.455 8.703 ( -0.000 6.011 8.037) 10.036 8.861 ( -0.000 -3.698 10.109) 10.764 10.303 ( -0.000 0.266 7.757) 7.761 10.364 ( 0.000 -5.916 7.010) 9.173 11.817 ( 0.000 3.366 -9.788) 10.351 12.203 ( 0.000 -0.205 -9.320) 9.322 12.217 ( 0.000 -1.920 -9.550) 9.741 13.030 ( 0.000 0.945 -1.855) 2.082 14.879 ( -0.000 2.234 10.209) 10.450 15.313 ( -0.000 0.955 16.369) 16.397 22.551 ( -0.000 -0.303 2.562) 2.580 22.611 ( 0.000 -5.984 3.356) 6.860 23.572 ( 0.000 0.872 -3.922) 4.018 23.620 ( 0.000 -3.340 -5.551) 6.478 24.703 ( 0.000 0.550 -9.440) 9.456 25.304 ( 0.000 -0.644 -1.068) 1.247 25.474 ( -0.000 1.052 0.280) 1.089 27.033 ( -0.000 5.062 7.297) 8.881 ======================= Grid point 205 (77/90) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 0.000 0.000 -16.796) 16.796 2.133 ( 0.000 0.000 -16.796) 16.796 2.913 ( -0.000 -0.000 7.293) 7.293 2.913 ( -0.000 -0.000 7.293) 7.293 3.695 ( 0.000 0.000 -23.187) 23.187 4.248 ( 0.000 0.000 -10.532) 10.532 4.248 ( 0.000 0.000 -10.532) 10.532 4.347 ( -0.000 -0.000 20.623) 20.623 4.794 ( 0.000 0.000 -28.973) 28.973 5.648 ( -0.000 -0.000 3.611) 3.611 5.648 ( -0.000 -0.000 3.611) 3.611 6.133 ( 0.000 0.000 -3.001) 3.001 6.386 ( 0.000 0.000 -3.900) 3.900 6.802 ( 0.000 0.000 -9.220) 9.220 7.310 ( -0.000 -0.000 25.110) 25.110 7.497 ( 0.000 0.000 -3.276) 3.276 7.497 ( 0.000 0.000 -3.276) 3.276 8.880 ( -0.000 -0.000 3.750) 3.750 8.880 ( -0.000 -0.000 3.750) 3.750 9.112 ( -0.000 -0.000 15.927) 15.927 10.377 ( 0.000 0.000 -1.674) 1.674 10.377 ( 0.000 0.000 -1.674) 1.674 11.716 ( 0.000 0.000 -2.949) 2.949 12.075 ( 0.000 0.000 -1.934) 1.934 12.075 ( 0.000 0.000 -1.934) 1.934 13.073 ( -0.000 -0.000 4.971) 4.971 15.083 ( -0.000 -0.000 6.844) 6.844 15.560 ( -0.000 -0.000 6.145) 6.145 22.592 ( -0.000 -0.000 1.534) 1.534 22.592 ( -0.000 -0.000 1.534) 1.534 23.507 ( 0.000 0.000 -2.919) 2.919 23.507 ( 0.000 0.000 -2.919) 2.919 24.591 ( 0.000 0.000 -1.728) 1.728 25.295 ( -0.000 -0.000 1.314) 1.314 25.503 ( -0.000 -0.000 1.340) 1.340 27.183 ( -0.000 -0.000 1.762) 1.762 ======================= Grid point 235 (78/90) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -0.000 12.093 -0.000) 12.093 2.429 ( -0.000 21.550 -0.000) 21.550 3.394 ( 0.000 -4.325 0.000) 4.325 3.587 ( -0.000 5.589 -0.000) 5.589 3.712 ( 0.000 -33.251 0.000) 33.251 4.011 ( -0.000 19.243 -0.000) 19.243 4.266 ( -0.000 22.344 -0.000) 22.344 4.614 ( -0.000 14.850 -0.000) 14.850 5.223 ( -0.000 12.055 -0.000) 12.055 5.232 ( 0.000 -2.761 0.000) 2.761 5.307 ( 0.000 -18.895 0.000) 18.895 5.702 ( 0.000 -2.758 0.000) 2.758 6.978 ( -0.000 2.121 -0.000) 2.121 7.105 ( -0.000 13.492 -0.000) 13.492 7.116 ( 0.000 -2.676 0.000) 2.676 7.405 ( -0.000 3.331 -0.000) 3.331 7.427 ( -0.000 13.488 -0.000) 13.488 8.120 ( 0.000 -8.244 0.000) 8.244 8.517 ( 0.000 -7.997 0.000) 7.997 8.906 ( 0.000 -17.825 0.000) 17.825 9.829 ( -0.000 2.706 -0.000) 2.706 10.706 ( 0.000 -23.236 0.000) 23.236 12.111 ( -0.000 13.792 -0.000) 13.792 12.590 ( -0.000 1.368 -0.000) 1.368 12.720 ( -0.000 13.261 -0.000) 13.261 13.594 ( 0.000 -6.981 0.000) 6.981 14.027 ( -0.000 1.157 -0.000) 1.157 14.362 ( 0.000 -5.336 0.000) 5.336 22.472 ( 0.000 -0.795 0.000) 0.795 22.853 ( 0.000 -10.646 0.000) 10.646 23.634 ( -0.000 2.698 -0.000) 2.698 24.305 ( 0.000 -15.364 0.000) 15.364 25.295 ( -0.000 2.001 -0.000) 2.001 25.523 ( -0.000 14.958 -0.000) 14.958 25.538 ( 0.000 -4.833 0.000) 4.833 25.971 ( -0.000 3.006 -0.000) 3.006 ======================= Grid point 236 (79/90) ======================= q-point: ( 0.29 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 36.098 7.047 0.000) 36.780 2.759 ( -0.369 -11.517 0.000) 11.523 2.977 ( 1.104 -15.585 0.000) 15.624 3.206 ( -7.034 -5.899 -0.000) 9.180 3.810 ( 12.432 3.282 0.000) 12.858 4.123 ( -1.104 -8.517 0.000) 8.588 4.695 ( -0.641 17.817 -0.000) 17.829 4.933 ( 3.830 10.942 -0.000) 11.593 4.950 ( -11.462 0.816 -0.000) 11.491 5.170 ( -2.917 -4.914 0.000) 5.714 5.444 ( -0.262 9.431 -0.000) 9.435 5.605 ( -4.950 -1.719 -0.000) 5.240 7.016 ( 0.761 1.055 -0.000) 1.301 7.060 ( -0.803 -1.691 0.000) 1.872 7.350 ( -2.161 9.807 -0.000) 10.042 7.417 ( -5.859 5.250 -0.000) 7.867 7.782 ( 4.078 13.859 -0.000) 14.447 8.029 ( -1.459 -1.651 0.000) 2.204 8.334 ( 1.340 -6.412 0.000) 6.550 8.518 ( -1.905 -16.255 0.000) 16.366 9.969 ( 8.833 2.157 0.000) 9.092 10.273 ( -1.270 -17.202 0.000) 17.249 12.358 ( -1.442 11.852 -0.000) 11.940 12.532 ( -7.666 1.399 -0.000) 7.793 13.038 ( 8.000 8.987 -0.000) 12.031 13.372 ( -3.130 -11.367 0.000) 11.790 14.101 ( 2.016 3.687 -0.000) 4.202 14.234 ( -2.295 -4.516 0.000) 5.066 22.491 ( 3.219 0.167 0.000) 3.224 22.625 ( -1.984 -7.705 0.000) 7.956 23.790 ( 9.561 1.137 0.000) 9.628 24.030 ( 1.098 -13.455 0.000) 13.500 25.339 ( 2.423 0.739 0.000) 2.533 25.428 ( -0.719 -4.603 0.000) 4.659 25.797 ( -2.270 13.064 -0.000) 13.260 25.953 ( -7.818 3.416 -0.000) 8.532 ======================= Grid point 242 (80/90) ======================= q-point: ( 0.42 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -0.000 8.006 10.432) 13.150 2.864 ( -0.000 8.879 9.666) 13.125 2.922 ( 0.000 -37.814 1.963) 37.865 3.572 ( 0.000 1.726 -9.692) 9.845 3.597 ( -0.000 -2.893 19.064) 19.282 4.102 ( 0.000 -9.286 1.991) 9.497 4.619 ( -0.000 16.879 -7.042) 18.289 4.951 ( -0.000 10.779 4.880) 11.832 4.984 ( 0.000 6.302 -17.334) 18.444 5.000 ( 0.000 2.032 -8.092) 8.343 5.436 ( 0.000 -3.514 3.338) 4.847 5.834 ( -0.000 3.828 10.597) 11.268 6.958 ( 0.000 -1.560 -4.716) 4.968 7.095 ( 0.000 -0.934 1.354) 1.644 7.207 ( -0.000 7.532 -8.982) 11.723 7.681 ( -0.000 8.249 -3.381) 8.915 7.713 ( -0.000 9.375 13.842) 16.718 8.131 ( -0.000 3.353 9.556) 10.128 8.259 ( 0.000 -12.558 -5.690) 13.787 8.639 ( 0.000 -11.988 7.316) 14.044 9.940 ( -0.000 1.804 5.946) 6.213 10.325 ( 0.000 -16.650 3.841) 17.087 12.260 ( -0.000 11.608 -11.731) 16.504 12.556 ( 0.000 0.843 -5.644) 5.706 12.712 ( 0.000 3.415 -15.736) 16.103 13.331 ( 0.000 -5.661 -8.576) 10.276 14.251 ( -0.000 5.221 15.535) 16.389 14.504 ( -0.000 -5.717 19.885) 20.691 22.471 ( -0.000 -0.660 1.413) 1.560 22.661 ( 0.000 -8.964 1.272) 9.054 23.669 ( -0.000 2.410 -1.952) 3.102 23.982 ( 0.000 -11.149 -3.707) 11.750 25.238 ( 0.000 0.081 -11.076) 11.077 25.385 ( 0.000 -0.620 -3.936) 3.985 25.547 ( -0.000 6.086 -9.295) 11.110 26.378 ( -0.000 5.826 19.272) 20.133 ======================= Grid point 243 (81/90) ======================= q-point: ( 0.42 -0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 13.966 -13.966 7.060) 20.975 2.126 ( 15.085 -15.086 7.291) 22.545 2.974 ( -1.263 1.263 4.722) 5.048 3.515 ( -3.141 3.140 9.133) 10.155 3.742 ( 6.295 -6.295 -11.017) 14.164 3.873 ( 5.725 -5.725 13.349) 15.612 4.876 ( -4.652 4.652 -7.536) 10.003 4.902 ( -4.432 4.432 -9.256) 11.178 5.047 ( -4.210 4.210 -12.281) 13.648 5.207 ( -4.187 4.187 5.712) 8.228 5.334 ( 0.041 -0.041 -1.822) 1.823 5.876 ( -2.707 2.707 11.707) 12.317 6.942 ( 1.070 -1.070 -5.442) 5.648 7.082 ( 0.077 -0.077 0.542) 0.553 7.294 ( -4.925 4.925 -10.078) 12.250 7.771 ( -3.607 3.607 0.344) 5.112 7.885 ( -4.770 4.770 8.245) 10.653 8.022 ( 6.002 -6.002 -8.804) 12.230 8.261 ( -1.959 1.959 12.172) 12.483 8.445 ( 4.268 -4.268 10.801) 12.373 10.032 ( 2.636 -2.636 3.975) 5.450 10.077 ( 4.779 -4.779 6.055) 9.074 12.409 ( -5.924 5.924 -13.317) 15.733 12.529 ( -2.246 2.246 -4.448) 5.466 12.762 ( 3.759 -3.759 -19.267) 19.987 13.263 ( 0.287 -0.287 -5.176) 5.192 14.351 ( 0.257 -0.257 13.780) 13.784 14.396 ( -0.302 0.302 22.250) 22.254 22.509 ( 2.103 -2.104 1.142) 3.186 22.509 ( 2.185 -2.184 1.437) 3.407 23.756 ( 1.815 -1.815 -3.836) 4.616 23.820 ( 4.956 -4.956 -0.744) 7.049 25.240 ( 0.833 -0.833 -10.466) 10.532 25.363 ( 0.731 -0.731 -0.501) 1.149 25.624 ( -4.124 4.124 -13.802) 14.984 26.435 ( -4.529 4.529 19.496) 20.522 ======================= Grid point 250 (82/90) ======================= q-point: (-0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( -0.000 3.626 13.787) 14.256 2.341 ( 0.000 -28.274 10.930) 30.313 3.265 ( -0.000 1.545 21.703) 21.758 3.294 ( 0.000 -0.468 -17.418) 17.424 3.399 ( 0.000 -9.718 -16.075) 18.784 4.464 ( -0.000 -0.705 34.250) 34.258 4.674 ( 0.000 5.715 -16.726) 17.676 4.677 ( 0.000 4.512 -18.416) 18.961 4.779 ( 0.000 -1.597 -10.995) 11.110 5.341 ( -0.000 9.770 6.200) 11.571 5.466 ( -0.000 -2.141 5.993) 6.364 6.078 ( -0.000 2.659 5.638) 6.234 6.780 ( 0.000 -1.906 -8.904) 9.106 7.043 ( 0.000 -1.107 -4.131) 4.277 7.149 ( 0.000 4.843 -9.489) 10.654 7.658 ( 0.000 1.467 -5.427) 5.622 7.789 ( 0.000 -9.186 -7.155) 11.643 8.299 ( -0.000 7.146 17.372) 18.784 8.501 ( -0.000 6.361 11.775) 13.384 8.656 ( 0.000 -6.084 10.799) 12.395 10.121 ( -0.000 0.628 9.194) 9.216 10.201 ( 0.000 -7.338 8.181) 10.990 12.108 ( 0.000 5.064 -18.718) 19.391 12.406 ( 0.000 0.178 -9.866) 9.868 12.428 ( 0.000 -1.888 -10.970) 11.131 13.123 ( 0.000 0.089 -6.904) 6.905 14.632 ( -0.000 1.200 14.134) 14.185 14.901 ( -0.000 -0.187 23.949) 23.949 22.499 ( -0.000 -0.379 2.394) 2.424 22.551 ( 0.000 -5.297 2.526) 5.868 23.650 ( 0.000 1.254 -3.659) 3.868 23.724 ( 0.000 -5.596 -4.553) 7.214 24.959 ( 0.000 0.925 -15.136) 15.164 25.334 ( 0.000 -0.508 -1.584) 1.664 25.499 ( 0.000 1.888 -3.454) 3.937 26.821 ( -0.000 4.322 13.846) 14.505 ======================= Grid point 257 (83/90) ======================= q-point: (-0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( -0.000 -0.000 6.348) 6.348 2.249 ( -0.000 -0.000 6.348) 6.348 2.954 ( 0.000 0.000 -12.715) 12.715 2.954 ( 0.000 0.000 -12.715) 12.715 3.816 ( -0.000 -0.000 29.226) 29.226 4.185 ( 0.000 0.000 -25.369) 25.369 4.497 ( 0.000 0.000 -13.400) 13.400 4.497 ( 0.000 0.000 -13.400) 13.400 4.984 ( -0.000 -0.000 11.429) 11.429 5.560 ( -0.000 -0.000 5.096) 5.096 5.560 ( -0.000 -0.000 5.096) 5.096 6.162 ( -0.000 -0.000 0.415) 0.415 6.553 ( 0.000 0.000 -10.556) 10.556 6.996 ( -0.000 -0.000 4.492) 4.492 6.998 ( 0.000 0.000 -10.239) 10.239 7.570 ( 0.000 0.000 -4.206) 4.206 7.570 ( 0.000 0.000 -4.206) 4.206 8.766 ( -0.000 -0.000 7.778) 7.778 8.766 ( -0.000 -0.000 7.778) 7.778 8.770 ( -0.000 -0.000 17.987) 17.987 10.306 ( -0.000 -0.000 7.590) 7.590 10.306 ( -0.000 -0.000 7.590) 7.590 11.845 ( 0.000 0.000 -10.607) 10.607 12.201 ( 0.000 0.000 -9.559) 9.559 12.201 ( 0.000 0.000 -9.559) 9.559 13.040 ( 0.000 0.000 -1.558) 1.558 14.900 ( -0.000 -0.000 11.292) 11.292 15.327 ( -0.000 -0.000 16.814) 16.814 22.548 ( -0.000 -0.000 2.639) 2.639 22.548 ( -0.000 -0.000 2.639) 2.639 23.581 ( 0.000 0.000 -4.160) 4.160 23.581 ( 0.000 0.000 -4.160) 4.160 24.709 ( 0.000 0.000 -9.955) 9.955 25.297 ( 0.000 0.000 -1.224) 1.224 25.486 ( -0.000 -0.000 0.060) 0.060 27.088 ( -0.000 -0.000 7.835) 7.835 ======================= Grid point 295 (84/90) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -0.000 8.657 -0.000) 8.657 2.758 ( 0.000 -1.862 0.000) 1.862 2.972 ( 0.000 -24.461 0.000) 24.461 3.280 ( 0.000 -5.518 0.000) 5.518 3.672 ( -0.000 2.952 -0.000) 2.952 4.134 ( 0.000 -7.835 0.000) 7.835 4.700 ( -0.000 19.432 -0.000) 19.432 4.892 ( -0.000 11.380 -0.000) 11.380 5.093 ( 0.000 -1.118 0.000) 1.118 5.178 ( 0.000 -2.397 0.000) 2.397 5.448 ( -0.000 9.287 -0.000) 9.287 5.654 ( 0.000 -1.855 0.000) 1.855 7.009 ( -0.000 1.022 -0.000) 1.022 7.069 ( 0.000 -1.893 0.000) 1.893 7.374 ( -0.000 12.486 -0.000) 12.486 7.491 ( -0.000 5.138 -0.000) 5.138 7.730 ( -0.000 14.748 -0.000) 14.748 8.016 ( 0.000 -2.102 0.000) 2.102 8.346 ( 0.000 -8.527 0.000) 8.527 8.540 ( 0.000 -17.515 0.000) 17.515 9.879 ( -0.000 2.100 -0.000) 2.100 10.286 ( 0.000 -17.301 0.000) 17.301 12.373 ( -0.000 11.456 -0.000) 11.456 12.614 ( -0.000 0.951 -0.000) 0.951 12.953 ( -0.000 9.237 -0.000) 9.237 13.400 ( 0.000 -10.447 0.000) 10.447 14.081 ( -0.000 3.175 -0.000) 3.175 14.258 ( 0.000 -4.594 0.000) 4.594 22.457 ( 0.000 -0.628 0.000) 0.628 22.648 ( 0.000 -9.024 0.000) 9.024 23.689 ( -0.000 2.533 -0.000) 2.533 24.018 ( 0.000 -12.269 0.000) 12.269 25.313 ( -0.000 0.461 -0.000) 0.461 25.436 ( 0.000 -4.825 0.000) 4.825 25.820 ( -0.000 12.975 -0.000) 12.975 26.035 ( -0.000 3.030 -0.000) 3.030 ======================= Grid point 296 (85/90) ======================= q-point: ( 0.36 -0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( -3.797 -34.585 0.000) 34.793 2.039 ( 34.585 3.797 0.000) 34.793 3.112 ( -3.839 0.709 0.000) 3.904 3.112 ( -0.709 3.839 0.000) 3.904 3.858 ( -1.492 -12.726 0.000) 12.813 3.858 ( 12.726 1.492 0.000) 12.813 5.002 ( -10.652 3.360 -0.000) 11.170 5.002 ( -3.360 10.652 -0.000) 11.170 5.099 ( -4.136 -1.474 0.000) 4.391 5.099 ( 1.474 4.136 0.000) 4.391 5.586 ( -2.300 1.659 0.000) 2.836 5.586 ( -1.659 2.300 0.000) 2.836 7.033 ( 0.003 -0.286 0.000) 0.286 7.033 ( 0.286 -0.003 0.000) 0.286 7.530 ( -6.529 6.410 0.000) 9.150 7.530 ( -6.410 6.529 0.000) 9.150 8.009 ( -3.847 1.195 0.000) 4.028 8.009 ( -1.195 3.847 0.000) 4.028 8.233 ( 5.269 -7.522 0.000) 9.184 8.233 ( 7.522 -5.269 0.000) 9.184 10.003 ( -1.025 -8.782 0.000) 8.842 10.003 ( 8.782 1.025 0.000) 8.842 12.555 ( -6.360 1.395 -0.000) 6.511 12.555 ( -1.395 6.360 -0.000) 6.511 13.172 ( -0.250 -3.595 0.000) 3.604 13.172 ( 3.595 0.250 0.000) 3.604 14.161 ( -1.700 -2.068 0.000) 2.677 14.161 ( 2.068 1.700 0.000) 2.677 22.496 ( -0.236 -4.643 0.000) 4.649 22.496 ( 4.643 0.236 0.000) 4.649 23.811 ( -0.509 -7.266 0.000) 7.284 23.811 ( 7.266 0.509 0.000) 7.284 25.350 ( 0.295 -2.176 0.000) 2.196 25.350 ( 2.176 -0.295 0.000) 2.196 26.010 ( -5.000 4.352 0.000) 6.629 26.010 ( -4.352 5.000 0.000) 6.629 ======================= Grid point 303 (86/90) ======================= q-point: ( 0.49 -0.37 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( -0.000 4.235 9.602) 10.495 2.153 ( 0.000 -32.453 7.084) 33.217 2.982 ( -0.000 2.529 4.324) 5.009 3.594 ( 0.000 0.593 -11.392) 11.408 3.595 ( -0.000 1.095 10.737) 10.793 3.846 ( 0.000 -11.542 11.646) 16.396 4.890 ( -0.000 8.776 -9.749) 13.117 4.974 ( 0.000 0.181 -7.710) 7.712 5.107 ( 0.000 6.004 -15.723) 16.830 5.216 ( -0.000 8.365 5.805) 10.182 5.359 ( 0.000 -3.812 1.266) 4.017 5.903 ( -0.000 2.460 11.851) 12.104 6.930 ( 0.000 -1.079 -6.133) 6.227 7.082 ( 0.000 -0.406 0.527) 0.665 7.356 ( -0.000 6.972 -11.369) 13.336 7.796 ( 0.000 3.485 -8.434) 9.126 7.886 ( -0.000 4.617 7.210) 8.562 8.021 ( 0.000 -7.506 0.159) 7.507 8.248 ( -0.000 5.993 13.000) 14.315 8.427 ( 0.000 -8.752 11.818) 14.706 9.969 ( -0.000 0.984 5.518) 5.605 10.065 ( 0.000 -8.514 4.898) 9.822 12.464 ( -0.000 8.084 -11.633) 14.166 12.568 ( 0.000 0.405 -5.840) 5.854 12.707 ( 0.000 -3.050 -20.150) 20.380 13.264 ( 0.000 -1.271 -4.900) 5.062 14.332 ( -0.000 2.253 15.209) 15.375 14.416 ( -0.000 -2.455 21.286) 21.427 22.461 ( -0.000 -0.363 1.371) 1.418 22.512 ( 0.000 -5.243 1.329) 5.409 23.710 ( -0.000 1.484 -2.163) 2.623 23.795 ( 0.000 -6.597 -2.449) 7.037 25.229 ( 0.000 -0.728 -9.332) 9.360 25.356 ( 0.000 -1.134 -0.460) 1.224 25.667 ( 0.000 4.344 -14.784) 15.409 26.484 ( -0.000 4.049 19.512) 19.928 ======================= Grid point 310 (87/90) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( -0.000 -0.000 13.431) 13.431 2.020 ( -0.000 -0.000 13.431) 13.431 3.278 ( -0.000 -0.000 22.221) 22.221 3.289 ( 0.000 0.000 -17.790) 17.790 3.289 ( 0.000 0.000 -17.790) 17.790 4.462 ( -0.000 -0.000 35.422) 35.422 4.699 ( 0.000 0.000 -25.561) 25.561 4.758 ( 0.000 0.000 -12.194) 12.194 4.758 ( 0.000 0.000 -12.194) 12.194 5.444 ( -0.000 -0.000 6.495) 6.495 5.444 ( -0.000 -0.000 6.495) 6.495 6.104 ( -0.000 -0.000 5.605) 5.605 6.758 ( 0.000 0.000 -9.292) 9.292 7.033 ( 0.000 0.000 -4.179) 4.179 7.213 ( 0.000 0.000 -11.194) 11.194 7.674 ( 0.000 0.000 -6.406) 6.406 7.674 ( 0.000 0.000 -6.406) 6.406 8.401 ( -0.000 -0.000 18.442) 18.442 8.570 ( -0.000 -0.000 11.579) 11.579 8.570 ( -0.000 -0.000 11.579) 11.579 10.128 ( -0.000 -0.000 8.993) 8.993 10.128 ( -0.000 -0.000 8.993) 8.993 12.157 ( 0.000 0.000 -20.488) 20.488 12.408 ( 0.000 0.000 -10.031) 10.031 12.408 ( 0.000 0.000 -10.031) 10.031 13.125 ( 0.000 0.000 -6.431) 6.431 14.639 ( -0.000 -0.000 14.450) 14.450 14.905 ( -0.000 -0.000 24.527) 24.527 22.495 ( -0.000 -0.000 2.401) 2.401 22.495 ( -0.000 -0.000 2.401) 2.401 23.663 ( 0.000 0.000 -3.820) 3.820 23.663 ( 0.000 0.000 -3.820) 3.820 24.968 ( 0.000 0.000 -14.665) 14.665 25.328 ( 0.000 0.000 -1.494) 1.494 25.520 ( 0.000 0.000 -4.329) 4.329 26.868 ( -0.000 -0.000 14.127) 14.127 ======================= Grid point 357 (88/90) ======================= q-point: ( 0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( -0.000 4.517 -0.000) 4.517 2.078 ( 0.000 -34.147 0.000) 34.147 3.081 ( -0.000 7.905 -0.000) 7.905 3.192 ( 0.000 -2.885 0.000) 2.885 3.714 ( -0.000 1.309 -0.000) 1.309 3.873 ( 0.000 -12.852 0.000) 12.852 5.034 ( -0.000 12.426 -0.000) 12.426 5.066 ( -0.000 5.616 -0.000) 5.616 5.138 ( 0.000 -1.430 0.000) 1.430 5.139 ( -0.000 2.830 -0.000) 2.830 5.584 ( -0.000 3.877 -0.000) 3.877 5.627 ( 0.000 -0.853 0.000) 0.853 7.024 ( -0.000 0.529 -0.000) 0.529 7.039 ( 0.000 -0.953 0.000) 0.953 7.605 ( -0.000 9.642 -0.000) 9.642 7.617 ( -0.000 6.965 -0.000) 6.965 7.983 ( -0.000 9.152 -0.000) 9.152 8.013 ( -0.000 0.968 -0.000) 0.968 8.177 ( 0.000 -7.613 0.000) 7.613 8.209 ( 0.000 -14.204 0.000) 14.204 9.912 ( -0.000 1.135 -0.000) 1.135 10.015 ( 0.000 -8.940 0.000) 8.940 12.563 ( -0.000 6.680 -0.000) 6.680 12.628 ( -0.000 0.479 -0.000) 0.479 13.092 ( -0.000 4.364 -0.000) 4.364 13.212 ( 0.000 -7.107 0.000) 7.107 14.136 ( -0.000 1.952 -0.000) 1.952 14.183 ( 0.000 -2.571 0.000) 2.571 22.447 ( 0.000 -0.345 0.000) 0.345 22.499 ( 0.000 -5.279 0.000) 5.279 23.732 ( -0.000 1.561 -0.000) 1.561 23.820 ( 0.000 -6.810 0.000) 6.810 25.320 ( -0.000 0.216 -0.000) 0.216 25.353 ( 0.000 -2.958 0.000) 2.958 26.031 ( -0.000 7.227 -0.000) 7.227 26.086 ( -0.000 1.847 -0.000) 1.847 ======================= Grid point 364 (89/90) ======================= q-point: (-0.44 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( -0.000 -0.000 9.352) 9.352 1.780 ( -0.000 -0.000 9.352) 9.352 3.003 ( -0.000 -0.000 3.658) 3.658 3.600 ( 0.000 0.000 -12.000) 12.000 3.600 ( 0.000 0.000 -12.000) 12.000 3.728 ( -0.000 -0.000 34.826) 34.826 4.975 ( 0.000 0.000 -9.353) 9.353 4.975 ( 0.000 0.000 -9.353) 9.353 5.194 ( 0.000 0.000 -23.353) 23.353 5.303 ( -0.000 -0.000 7.476) 7.476 5.303 ( -0.000 -0.000 7.476) 7.476 5.928 ( -0.000 -0.000 12.109) 12.109 6.918 ( 0.000 0.000 -6.779) 6.779 7.078 ( -0.000 -0.000 0.201) 0.201 7.450 ( 0.000 0.000 -12.588) 12.588 7.832 ( 0.000 0.000 -9.401) 9.401 7.832 ( 0.000 0.000 -9.401) 9.401 8.042 ( -0.000 -0.000 17.109) 17.109 8.316 ( -0.000 -0.000 13.273) 13.273 8.316 ( -0.000 -0.000 13.273) 13.273 9.979 ( -0.000 -0.000 5.372) 5.372 9.979 ( -0.000 -0.000 5.372) 5.372 12.573 ( 0.000 0.000 -5.920) 5.920 12.573 ( 0.000 0.000 -5.920) 5.920 12.643 ( 0.000 0.000 -26.753) 26.753 13.254 ( 0.000 0.000 -4.162) 4.162 14.344 ( -0.000 -0.000 13.956) 13.956 14.402 ( -0.000 -0.000 22.966) 22.966 22.457 ( -0.000 -0.000 1.355) 1.355 22.457 ( -0.000 -0.000 1.355) 1.355 23.726 ( 0.000 0.000 -2.245) 2.245 23.726 ( 0.000 0.000 -2.245) 2.245 25.219 ( 0.000 0.000 -8.686) 8.686 25.345 ( 0.000 0.000 -0.025) 0.025 25.711 ( 0.000 0.000 -15.679) 15.679 26.527 ( -0.000 -0.000 19.525) 19.525 ======================= Grid point 419 (90/90) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.23e-05 7.23e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( -0.000 0.000 -0.000) 0.000 1.681 ( -0.000 0.000 -0.000) 0.000 3.164 ( -0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.727 ( -0.000 0.000 -0.000) 0.000 3.727 ( -0.000 0.000 -0.000) 0.000 5.123 ( -0.000 0.000 -0.000) 0.000 5.123 ( -0.000 0.000 -0.000) 0.000 5.169 ( 0.000 -0.000 0.000) 0.000 5.169 ( -0.000 0.000 -0.000) 0.000 5.618 ( -0.000 0.000 0.000) 0.000 5.618 ( 0.000 0.000 0.000) 0.000 7.030 ( -0.000 0.000 0.000) 0.000 7.030 ( 0.000 0.000 0.000) 0.000 7.723 ( -0.000 0.000 0.000) 0.000 7.723 ( 0.000 0.000 0.000) 0.000 8.027 ( 0.000 -0.000 0.000) 0.000 8.027 ( -0.000 0.000 -0.000) 0.000 8.080 ( 0.000 -0.000 0.000) 0.000 8.080 ( -0.000 0.000 -0.000) 0.000 9.924 ( -0.000 0.000 -0.000) 0.000 9.924 ( -0.000 0.000 -0.000) 0.000 12.633 ( -0.000 0.000 -0.000) 0.000 12.633 ( -0.000 0.000 -0.000) 0.000 13.135 ( -0.000 0.000 0.000) 0.000 13.135 ( 0.000 0.000 0.000) 0.000 14.157 ( -0.000 0.000 0.000) 0.000 14.157 ( 0.000 0.000 0.000) 0.000 22.443 ( -0.000 0.000 -0.000) 0.000 22.443 ( -0.000 0.000 -0.000) 0.000 23.749 ( -0.000 0.000 -0.000) 0.000 23.749 ( -0.000 0.000 -0.000) 0.000 25.322 ( -0.000 0.000 0.000) 0.000 25.322 ( 0.000 0.000 0.000) 0.000 26.106 ( -0.000 0.000 0.000) 0.000 26.106 ( 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 5750.504 5750.504 4895.924 -0.000 0.000 -0.000 3/28224 20.0 1477.445 1477.445 1698.314 -0.000 -0.000 -0.000 3/28224 30.0 527.407 527.407 582.077 -0.000 -0.000 -0.000 3/28224 40.0 278.596 278.596 302.205 -0.000 -0.000 -0.000 3/28224 50.0 173.553 173.553 189.265 -0.000 -0.000 -0.000 3/28224 60.0 119.728 119.728 131.824 -0.000 -0.000 -0.000 3/28224 70.0 88.881 88.881 98.648 -0.000 -0.000 -0.000 3/28224 80.0 69.638 69.638 77.722 -0.000 -0.000 -0.000 3/28224 90.0 56.802 56.802 63.621 -0.000 -0.000 -0.000 3/28224 100.0 47.769 47.769 53.620 -0.000 -0.000 -0.000 3/28224 110.0 41.133 41.133 46.234 -0.000 -0.000 -0.000 3/28224 120.0 36.085 36.085 40.597 -0.000 -0.000 -0.000 3/28224 130.0 32.131 32.131 36.174 -0.000 -0.000 -0.000 3/28224 140.0 28.960 28.960 32.626 -0.000 -0.000 -0.000 3/28224 150.0 26.364 26.364 29.722 -0.000 -0.000 -0.000 3/28224 160.0 24.202 24.202 27.306 -0.000 -0.000 -0.000 3/28224 170.0 22.376 22.376 25.268 -0.000 -0.000 -0.000 3/28224 180.0 20.813 20.813 23.526 -0.000 -0.000 -0.000 3/28224 190.0 19.460 19.460 22.021 -0.000 -0.000 -0.000 3/28224 200.0 18.279 18.279 20.707 -0.000 -0.000 -0.000 3/28224 210.0 17.238 17.238 19.552 -0.000 -0.000 -0.000 3/28224 220.0 16.313 16.313 18.527 -0.000 -0.000 -0.000 3/28224 230.0 15.487 15.487 17.612 -0.000 -0.000 -0.000 3/28224 240.0 14.744 14.744 16.790 -0.000 -0.000 -0.000 3/28224 250.0 14.072 14.072 16.047 -0.000 -0.000 -0.000 3/28224 260.0 13.461 13.461 15.371 -0.000 -0.000 -0.000 3/28224 270.0 12.903 12.903 14.755 -0.000 -0.000 -0.000 3/28224 280.0 12.392 12.392 14.190 -0.000 -0.000 -0.000 3/28224 290.0 11.922 11.922 13.669 -0.000 -0.000 -0.000 3/28224 300.0 11.487 11.487 13.189 -0.000 -0.000 -0.000 3/28224 310.0 11.085 11.085 12.743 -0.000 -0.000 -0.000 3/28224 320.0 10.710 10.710 12.329 -0.000 -0.000 -0.000 3/28224 330.0 10.362 10.362 11.942 -0.000 -0.000 -0.000 3/28224 340.0 10.036 10.036 11.581 -0.000 -0.000 -0.000 3/28224 350.0 9.731 9.731 11.242 -0.000 -0.000 -0.000 3/28224 360.0 9.444 9.444 10.923 -0.000 -0.000 -0.000 3/28224 370.0 9.175 9.175 10.623 -0.000 -0.000 -0.000 3/28224 380.0 8.921 8.921 10.340 -0.000 -0.000 -0.000 3/28224 390.0 8.681 8.681 10.072 -0.000 -0.000 -0.000 3/28224 400.0 8.454 8.454 9.819 -0.000 -0.000 -0.000 3/28224 410.0 8.239 8.239 9.578 -0.000 -0.000 -0.000 3/28224 420.0 8.035 8.035 9.350 -0.000 -0.000 -0.000 3/28224 430.0 7.842 7.842 9.133 -0.000 -0.000 -0.000 3/28224 440.0 7.657 7.657 8.925 -0.000 -0.000 -0.000 3/28224 450.0 7.482 7.482 8.728 -0.000 -0.000 -0.000 3/28224 460.0 7.314 7.314 8.539 -0.000 -0.000 -0.000 3/28224 470.0 7.154 7.154 8.358 -0.000 -0.000 -0.000 3/28224 480.0 7.001 7.001 8.185 -0.000 -0.000 -0.000 3/28224 490.0 6.854 6.854 8.020 -0.000 -0.000 -0.000 3/28224 500.0 6.714 6.714 7.861 -0.000 -0.000 -0.000 3/28224 510.0 6.579 6.579 7.708 -0.000 -0.000 -0.000 3/28224 520.0 6.450 6.450 7.562 -0.000 -0.000 -0.000 3/28224 530.0 6.326 6.326 7.420 -0.000 -0.000 -0.000 3/28224 540.0 6.207 6.207 7.285 -0.000 -0.000 -0.000 3/28224 550.0 6.092 6.092 7.154 -0.000 -0.000 -0.000 3/28224 560.0 5.981 5.981 7.028 -0.000 -0.000 -0.000 3/28224 570.0 5.875 5.875 6.906 -0.000 -0.000 -0.000 3/28224 580.0 5.772 5.772 6.788 -0.000 -0.000 -0.000 3/28224 590.0 5.673 5.673 6.675 -0.000 -0.000 -0.000 3/28224 600.0 5.577 5.577 6.565 -0.000 -0.000 -0.000 3/28224 610.0 5.484 5.484 6.459 -0.000 -0.000 -0.000 3/28224 620.0 5.395 5.395 6.356 -0.000 -0.000 -0.000 3/28224 630.0 5.308 5.308 6.257 -0.000 -0.000 -0.000 3/28224 640.0 5.224 5.224 6.160 -0.000 -0.000 -0.000 3/28224 650.0 5.143 5.143 6.067 -0.000 -0.000 -0.000 3/28224 660.0 5.064 5.064 5.976 -0.000 -0.000 -0.000 3/28224 670.0 4.988 4.988 5.888 -0.000 -0.000 -0.000 3/28224 680.0 4.914 4.914 5.803 -0.000 -0.000 -0.000 3/28224 690.0 4.842 4.842 5.720 -0.000 -0.000 -0.000 3/28224 700.0 4.772 4.772 5.639 -0.000 -0.000 -0.000 3/28224 710.0 4.705 4.705 5.561 -0.000 -0.000 -0.000 3/28224 720.0 4.639 4.639 5.485 -0.000 -0.000 -0.000 3/28224 730.0 4.575 4.575 5.411 -0.000 -0.000 -0.000 3/28224 740.0 4.513 4.513 5.339 -0.000 -0.000 -0.000 3/28224 750.0 4.452 4.452 5.268 -0.000 -0.000 -0.000 3/28224 760.0 4.393 4.393 5.200 -0.000 -0.000 -0.000 3/28224 770.0 4.336 4.336 5.133 -0.000 -0.000 -0.000 3/28224 780.0 4.280 4.280 5.069 -0.000 -0.000 -0.000 3/28224 790.0 4.225 4.225 5.005 -0.000 -0.000 -0.000 3/28224 800.0 4.172 4.172 4.943 -0.000 -0.000 -0.000 3/28224 810.0 4.121 4.121 4.883 -0.000 -0.000 -0.000 3/28224 820.0 4.070 4.070 4.824 -0.000 -0.000 -0.000 3/28224 830.0 4.021 4.021 4.767 -0.000 -0.000 -0.000 3/28224 840.0 3.973 3.973 4.711 -0.000 -0.000 -0.000 3/28224 850.0 3.926 3.926 4.656 -0.000 -0.000 -0.000 3/28224 860.0 3.880 3.880 4.603 -0.000 -0.000 -0.000 3/28224 870.0 3.835 3.835 4.551 -0.000 -0.000 -0.000 3/28224 880.0 3.791 3.791 4.500 -0.000 -0.000 -0.000 3/28224 890.0 3.749 3.749 4.450 -0.000 -0.000 -0.000 3/28224 900.0 3.707 3.707 4.401 -0.000 -0.000 -0.000 3/28224 910.0 3.666 3.666 4.353 -0.000 -0.000 -0.000 3/28224 920.0 3.626 3.626 4.306 -0.000 -0.000 -0.000 3/28224 930.0 3.587 3.587 4.260 -0.000 -0.000 -0.000 3/28224 940.0 3.549 3.549 4.216 -0.000 -0.000 -0.000 3/28224 950.0 3.511 3.511 4.172 -0.000 -0.000 -0.000 3/28224 960.0 3.475 3.475 4.129 -0.000 -0.000 -0.000 3/28224 970.0 3.439 3.439 4.087 -0.000 -0.000 -0.000 3/28224 980.0 3.404 3.404 4.045 -0.000 -0.000 -0.000 3/28224 990.0 3.369 3.369 4.005 -0.000 -0.000 -0.000 3/28224 1000.0 3.335 3.335 3.965 -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 2026-01-09 02:41:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|