----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:34:48]------------------------- Compiled with OpenMP support (max 48 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: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.987064429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.867636939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.914701810000000 Atomic positions (fractional): *1 K 0.04196925512976 0.25000000000000 0.99003292321145 39.098 2 K 0.45803074487024 0.75000000000000 0.49003292321145 39.098 3 K 0.54196925512976 0.25000000000000 0.50996707678855 39.098 4 K 0.95803074487024 0.75000000000000 0.00996707678855 39.098 *5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 6 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 7 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 8 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 *9 Cl 0.49492136802977 0.25000000000000 0.05699373199445 35.453 10 Cl 0.00507863197023 0.75000000000000 0.55699373199445 35.453 11 Cl 0.99492136802977 0.25000000000000 0.44300626800555 35.453 12 Cl 0.50507863197023 0.75000000000000 0.94300626800555 35.453 *13 Cl 0.28776720616213 0.02906292868185 0.71173511783453 35.453 14 Cl 0.21223279383787 0.97093707131815 0.21173511783453 35.453 15 Cl 0.78776720616213 0.47093707131815 0.78826488216547 35.453 16 Cl 0.71223279383787 0.52906292868185 0.28826488216547 35.453 17 Cl 0.71223279383787 0.97093707131815 0.28826488216547 35.453 18 Cl 0.78776720616213 0.02906292868185 0.78826488216547 35.453 19 Cl 0.21223279383787 0.52906292868185 0.21173511783453 35.453 20 Cl 0.28776720616213 0.47093707131815 0.71173511783453 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.987064429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.867636939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.914701810000000 Atomic positions (fractional): *1 K 0.04196925512976 0.25000000000000 0.99003292321145 39.098 > 1 2 K 0.45803074487024 0.75000000000000 0.49003292321145 39.098 > 2 3 K 0.54196925512976 0.25000000000000 0.50996707678855 39.098 > 3 4 K 0.95803074487024 0.75000000000000 0.00996707678855 39.098 > 4 *5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 5 6 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 6 7 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 7 8 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 8 *9 Cl 0.49492136802977 0.25000000000000 0.05699373199445 35.453 > 9 10 Cl 0.00507863197023 0.75000000000000 0.55699373199445 35.453 > 10 11 Cl 0.99492136802977 0.25000000000000 0.44300626800555 35.453 > 11 12 Cl 0.50507863197023 0.75000000000000 0.94300626800555 35.453 > 12 *13 Cl 0.28776720616213 0.02906292868185 0.71173511783453 35.453 > 13 14 Cl 0.21223279383787 0.97093707131815 0.21173511783453 35.453 > 14 15 Cl 0.78776720616213 0.47093707131815 0.78826488216547 35.453 > 15 16 Cl 0.71223279383787 0.52906292868185 0.28826488216547 35.453 > 16 17 Cl 0.71223279383787 0.97093707131815 0.28826488216547 35.453 > 17 18 Cl 0.78776720616213 0.02906292868185 0.78826488216547 35.453 > 18 19 Cl 0.21223279383787 0.52906292868185 0.21173511783453 35.453 > 19 20 Cl 0.28776720616213 0.47093707131815 0.71173511783453 35.453 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.974128859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.867636939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.829403620000001 Atomic positions (fractional): *1 K 0.02098462756488 0.25000000000000 0.49501646160572 39.098 > 1 2 K 0.52098462756488 0.25000000000000 0.49501646160572 39.098 > 1 3 K 0.02098462756488 0.25000000000000 0.99501646160572 39.098 > 1 4 K 0.52098462756488 0.25000000000000 0.99501646160572 39.098 > 1 5 K 0.22901537243512 0.75000000000000 0.24501646160572 39.098 > 2 6 K 0.72901537243512 0.75000000000000 0.24501646160572 39.098 > 2 7 K 0.22901537243512 0.75000000000000 0.74501646160572 39.098 > 2 8 K 0.72901537243512 0.75000000000000 0.74501646160572 39.098 > 2 9 K 0.27098462756488 0.25000000000000 0.25498353839428 39.098 > 3 10 K 0.77098462756488 0.25000000000000 0.25498353839428 39.098 > 3 11 K 0.27098462756488 0.25000000000000 0.75498353839428 39.098 > 3 12 K 0.77098462756488 0.25000000000000 0.75498353839428 39.098 > 3 13 K 0.47901537243512 0.75000000000000 0.00498353839428 39.098 > 4 14 K 0.97901537243512 0.75000000000000 0.00498353839428 39.098 > 4 15 K 0.47901537243512 0.75000000000000 0.50498353839428 39.098 > 4 16 K 0.97901537243512 0.75000000000000 0.50498353839428 39.098 > 4 *17 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 5 18 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 5 19 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 5 20 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 5 21 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 6 22 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 6 23 Mg 0.25000000000000 0.00000000000000 0.50000000000000 24.305 > 6 24 Mg 0.75000000000000 0.00000000000000 0.50000000000000 24.305 > 6 25 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 7 26 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 7 27 Mg 0.25000000000000 0.50000000000000 0.50000000000000 24.305 > 7 28 Mg 0.75000000000000 0.50000000000000 0.50000000000000 24.305 > 7 29 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 8 30 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 8 31 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 8 32 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 8 *33 Cl 0.24746068401488 0.25000000000000 0.02849686599723 35.453 > 9 34 Cl 0.74746068401488 0.25000000000000 0.02849686599723 35.453 > 9 35 Cl 0.24746068401488 0.25000000000000 0.52849686599723 35.453 > 9 36 Cl 0.74746068401488 0.25000000000000 0.52849686599723 35.453 > 9 37 Cl 0.00253931598512 0.75000000000000 0.27849686599723 35.453 > 10 38 Cl 0.50253931598512 0.75000000000000 0.27849686599723 35.453 > 10 39 Cl 0.00253931598512 0.75000000000000 0.77849686599723 35.453 > 10 40 Cl 0.50253931598512 0.75000000000000 0.77849686599723 35.453 > 10 41 Cl 0.49746068401488 0.25000000000000 0.22150313400277 35.453 > 11 42 Cl 0.99746068401488 0.25000000000000 0.22150313400277 35.453 > 11 43 Cl 0.49746068401488 0.25000000000000 0.72150313400277 35.453 > 11 44 Cl 0.99746068401488 0.25000000000000 0.72150313400277 35.453 > 11 45 Cl 0.25253931598512 0.75000000000000 0.47150313400277 35.453 > 12 46 Cl 0.75253931598512 0.75000000000000 0.47150313400277 35.453 > 12 47 Cl 0.25253931598512 0.75000000000000 0.97150313400277 35.453 > 12 48 Cl 0.75253931598512 0.75000000000000 0.97150313400277 35.453 > 12 *49 Cl 0.14388360308106 0.02906292868185 0.35586755891727 35.453 > 13 50 Cl 0.64388360308106 0.02906292868185 0.35586755891727 35.453 > 13 51 Cl 0.14388360308106 0.02906292868185 0.85586755891727 35.453 > 13 52 Cl 0.64388360308106 0.02906292868185 0.85586755891727 35.453 > 13 53 Cl 0.10611639691893 0.97093707131815 0.10586755891727 35.453 > 14 54 Cl 0.60611639691894 0.97093707131815 0.10586755891727 35.453 > 14 55 Cl 0.10611639691893 0.97093707131815 0.60586755891727 35.453 > 14 56 Cl 0.60611639691894 0.97093707131815 0.60586755891727 35.453 > 14 57 Cl 0.39388360308107 0.47093707131815 0.39413244108273 35.453 > 15 58 Cl 0.89388360308107 0.47093707131815 0.39413244108273 35.453 > 15 59 Cl 0.39388360308107 0.47093707131815 0.89413244108273 35.453 > 15 60 Cl 0.89388360308107 0.47093707131815 0.89413244108273 35.453 > 15 61 Cl 0.35611639691893 0.52906292868185 0.14413244108273 35.453 > 16 62 Cl 0.85611639691893 0.52906292868185 0.14413244108273 35.453 > 16 63 Cl 0.35611639691893 0.52906292868185 0.64413244108273 35.453 > 16 64 Cl 0.85611639691893 0.52906292868185 0.64413244108273 35.453 > 16 65 Cl 0.35611639691893 0.97093707131815 0.14413244108273 35.453 > 17 66 Cl 0.85611639691893 0.97093707131815 0.14413244108273 35.453 > 17 67 Cl 0.35611639691893 0.97093707131815 0.64413244108273 35.453 > 17 68 Cl 0.85611639691893 0.97093707131815 0.64413244108273 35.453 > 17 69 Cl 0.39388360308107 0.02906292868185 0.39413244108273 35.453 > 18 70 Cl 0.89388360308107 0.02906292868185 0.39413244108273 35.453 > 18 71 Cl 0.39388360308107 0.02906292868185 0.89413244108273 35.453 > 18 72 Cl 0.89388360308107 0.02906292868185 0.89413244108273 35.453 > 18 73 Cl 0.10611639691893 0.52906292868185 0.10586755891727 35.453 > 19 74 Cl 0.60611639691894 0.52906292868185 0.10586755891727 35.453 > 19 75 Cl 0.10611639691893 0.52906292868185 0.60586755891727 35.453 > 19 76 Cl 0.60611639691894 0.52906292868185 0.60586755891727 35.453 > 19 77 Cl 0.14388360308106 0.47093707131815 0.35586755891727 35.453 > 20 78 Cl 0.64388360308106 0.47093707131815 0.35586755891727 35.453 > 20 79 Cl 0.14388360308106 0.47093707131815 0.85586755891727 35.453 > 20 80 Cl 0.64388360308106 0.47093707131815 0.85586755891727 35.453 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8748866 0.0000000 0.0000000 0.0000000 2.8741274 0.0000000 0.0000000 0.0000000 2.8695565 -------------------------- Born effective charges -------------------------- 1 K 1.2212006 0.0000000 0.0391741 0.0000000 1.2477310 0.0000000 0.0379143 0.0000000 1.2338531 2 K 1.2212006 0.0000000 -0.0391741 0.0000000 1.2477310 0.0000000 -0.0379143 0.0000000 1.2338531 3 K 1.2212006 0.0000000 -0.0391741 0.0000000 1.2477310 0.0000000 -0.0379143 0.0000000 1.2338531 4 K 1.2212006 0.0000000 0.0391741 0.0000000 1.2477310 0.0000000 0.0379143 0.0000000 1.2338531 5 Mg 2.2737175 -0.0064548 -0.0556272 -0.0002782 2.2792526 -0.0591949 0.0684168 0.0851566 2.2623520 6 Mg 2.2737175 -0.0064548 0.0556272 -0.0002782 2.2792526 0.0591949 -0.0684168 -0.0851566 2.2623520 7 Mg 2.2737175 0.0064548 0.0556272 0.0002782 2.2792526 -0.0591949 -0.0684168 0.0851566 2.2623520 8 Mg 2.2737175 0.0064548 -0.0556272 0.0002782 2.2792526 0.0591949 0.0684168 -0.0851566 2.2623520 9 Cl -0.8353656 0.0000000 -0.0255862 0.0000000 -1.7791353 0.0000000 -0.0077049 0.0000000 -0.8870595 10 Cl -0.8353656 0.0000000 0.0255862 0.0000000 -1.7791353 0.0000000 0.0077049 0.0000000 -0.8870595 11 Cl -0.8353656 0.0000000 0.0255862 0.0000000 -1.7791353 0.0000000 0.0077049 0.0000000 -0.8870595 12 Cl -0.8353656 0.0000000 -0.0255862 0.0000000 -1.7791353 0.0000000 -0.0077049 0.0000000 -0.8870595 13 Cl -1.3297763 -0.0157364 -0.4480115 -0.0097834 -0.8739241 -0.0122904 -0.4436978 -0.0194362 -1.3045728 14 Cl -1.3297763 -0.0157364 0.4480115 -0.0097834 -0.8739241 0.0122904 0.4436978 0.0194362 -1.3045728 15 Cl -1.3297763 0.0157364 0.4480115 0.0097834 -0.8739241 -0.0122904 0.4436978 -0.0194362 -1.3045728 16 Cl -1.3297763 0.0157364 -0.4480115 0.0097834 -0.8739241 0.0122904 -0.4436978 0.0194362 -1.3045728 17 Cl -1.3297763 -0.0157364 -0.4480115 -0.0097834 -0.8739241 -0.0122904 -0.4436978 -0.0194362 -1.3045728 18 Cl -1.3297763 -0.0157364 0.4480115 -0.0097834 -0.8739241 0.0122904 0.4436978 0.0194362 -1.3045728 19 Cl -1.3297763 0.0157364 0.4480115 0.0097834 -0.8739241 -0.0122904 0.4436978 -0.0194362 -1.3045728 20 Cl -1.3297763 0.0157364 -0.4480115 0.0097834 -0.8739241 0.0122904 -0.4436978 0.0194362 -1.3045728 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 994 Number of blocks in projector: 994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (994, 966), data: False |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (236, 228), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 320 - Time: 0.286 Solver_block: 200 / 320 - Time: 0.287 Solver_block: 300 / 320 - Time: 0.288 Solver_block: 320 / 320 - Time: 0.088 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.965 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 994 Number of blocks in projector: 994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (994, 966), data: False |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (236, 228), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 2026-01-08 06:35:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:35:01]------------------------- Compiled with OpenMP support (max 48 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): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.987064429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.867636939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.914701810000000 Atomic positions (fractional): 1 K 0.04196925512976 0.25000000000000 0.99003292321145 39.098 2 K 0.45803074487024 0.75000000000000 0.49003292321145 39.098 3 K 0.54196925512976 0.25000000000000 0.50996707678855 39.098 4 K 0.95803074487024 0.75000000000000 0.00996707678855 39.098 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 6 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 7 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 8 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 9 Cl 0.49492136802977 0.25000000000000 0.05699373199445 35.453 10 Cl 0.00507863197023 0.75000000000000 0.55699373199445 35.453 11 Cl 0.99492136802977 0.25000000000000 0.44300626800555 35.453 12 Cl 0.50507863197023 0.75000000000000 0.94300626800555 35.453 13 Cl 0.28776720616213 0.02906292868185 0.71173511783453 35.453 14 Cl 0.21223279383787 0.97093707131815 0.21173511783453 35.453 15 Cl 0.78776720616213 0.47093707131815 0.78826488216547 35.453 16 Cl 0.71223279383787 0.52906292868185 0.28826488216547 35.453 17 Cl 0.71223279383787 0.97093707131815 0.28826488216547 35.453 18 Cl 0.78776720616213 0.02906292868185 0.78826488216547 35.453 19 Cl 0.21223279383787 0.52906292868185 0.21173511783453 35.453 20 Cl 0.28776720616213 0.47093707131815 0.71173511783453 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.974128859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.867636939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.829403620000001 Atomic positions (fractional): 1 K 0.02098462756488 0.25000000000000 0.49501646160572 39.098 > 1 2 K 0.52098462756488 0.25000000000000 0.49501646160572 39.098 > 1 3 K 0.02098462756488 0.25000000000000 0.99501646160572 39.098 > 1 4 K 0.52098462756488 0.25000000000000 0.99501646160572 39.098 > 1 5 K 0.22901537243512 0.75000000000000 0.24501646160572 39.098 > 5 6 K 0.72901537243512 0.75000000000000 0.24501646160572 39.098 > 5 7 K 0.22901537243512 0.75000000000000 0.74501646160572 39.098 > 5 8 K 0.72901537243512 0.75000000000000 0.74501646160572 39.098 > 5 9 K 0.27098462756488 0.25000000000000 0.25498353839428 39.098 > 9 10 K 0.77098462756488 0.25000000000000 0.25498353839428 39.098 > 9 11 K 0.27098462756488 0.25000000000000 0.75498353839428 39.098 > 9 12 K 0.77098462756488 0.25000000000000 0.75498353839428 39.098 > 9 13 K 0.47901537243512 0.75000000000000 0.00498353839428 39.098 > 13 14 K 0.97901537243512 0.75000000000000 0.00498353839428 39.098 > 13 15 K 0.47901537243512 0.75000000000000 0.50498353839428 39.098 > 13 16 K 0.97901537243512 0.75000000000000 0.50498353839428 39.098 > 13 17 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 17 18 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 17 19 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 17 20 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 17 21 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 21 22 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 21 23 Mg 0.25000000000000 0.00000000000000 0.50000000000000 24.305 > 21 24 Mg 0.75000000000000 0.00000000000000 0.50000000000000 24.305 > 21 25 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 25 26 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 25 27 Mg 0.25000000000000 0.50000000000000 0.50000000000000 24.305 > 25 28 Mg 0.75000000000000 0.50000000000000 0.50000000000000 24.305 > 25 29 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 29 30 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 29 31 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 29 32 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 29 33 Cl 0.24746068401488 0.25000000000000 0.02849686599723 35.453 > 33 34 Cl 0.74746068401488 0.25000000000000 0.02849686599723 35.453 > 33 35 Cl 0.24746068401488 0.25000000000000 0.52849686599723 35.453 > 33 36 Cl 0.74746068401488 0.25000000000000 0.52849686599723 35.453 > 33 37 Cl 0.00253931598512 0.75000000000000 0.27849686599723 35.453 > 37 38 Cl 0.50253931598512 0.75000000000000 0.27849686599723 35.453 > 37 39 Cl 0.00253931598512 0.75000000000000 0.77849686599723 35.453 > 37 40 Cl 0.50253931598512 0.75000000000000 0.77849686599723 35.453 > 37 41 Cl 0.49746068401488 0.25000000000000 0.22150313400277 35.453 > 41 42 Cl 0.99746068401488 0.25000000000000 0.22150313400277 35.453 > 41 43 Cl 0.49746068401488 0.25000000000000 0.72150313400277 35.453 > 41 44 Cl 0.99746068401488 0.25000000000000 0.72150313400277 35.453 > 41 45 Cl 0.25253931598512 0.75000000000000 0.47150313400277 35.453 > 45 46 Cl 0.75253931598512 0.75000000000000 0.47150313400277 35.453 > 45 47 Cl 0.25253931598512 0.75000000000000 0.97150313400277 35.453 > 45 48 Cl 0.75253931598512 0.75000000000000 0.97150313400277 35.453 > 45 49 Cl 0.14388360308106 0.02906292868185 0.35586755891727 35.453 > 49 50 Cl 0.64388360308106 0.02906292868185 0.35586755891727 35.453 > 49 51 Cl 0.14388360308106 0.02906292868185 0.85586755891727 35.453 > 49 52 Cl 0.64388360308106 0.02906292868185 0.85586755891727 35.453 > 49 53 Cl 0.10611639691893 0.97093707131815 0.10586755891727 35.453 > 53 54 Cl 0.60611639691894 0.97093707131815 0.10586755891727 35.453 > 53 55 Cl 0.10611639691893 0.97093707131815 0.60586755891727 35.453 > 53 56 Cl 0.60611639691894 0.97093707131815 0.60586755891727 35.453 > 53 57 Cl 0.39388360308107 0.47093707131815 0.39413244108273 35.453 > 57 58 Cl 0.89388360308107 0.47093707131815 0.39413244108273 35.453 > 57 59 Cl 0.39388360308107 0.47093707131815 0.89413244108273 35.453 > 57 60 Cl 0.89388360308107 0.47093707131815 0.89413244108273 35.453 > 57 61 Cl 0.35611639691893 0.52906292868185 0.14413244108273 35.453 > 61 62 Cl 0.85611639691893 0.52906292868185 0.14413244108273 35.453 > 61 63 Cl 0.35611639691893 0.52906292868185 0.64413244108273 35.453 > 61 64 Cl 0.85611639691893 0.52906292868185 0.64413244108273 35.453 > 61 65 Cl 0.35611639691893 0.97093707131815 0.14413244108273 35.453 > 65 66 Cl 0.85611639691893 0.97093707131815 0.14413244108273 35.453 > 65 67 Cl 0.35611639691893 0.97093707131815 0.64413244108273 35.453 > 65 68 Cl 0.85611639691893 0.97093707131815 0.64413244108273 35.453 > 65 69 Cl 0.39388360308107 0.02906292868185 0.39413244108273 35.453 > 69 70 Cl 0.89388360308107 0.02906292868185 0.39413244108273 35.453 > 69 71 Cl 0.39388360308107 0.02906292868185 0.89413244108273 35.453 > 69 72 Cl 0.89388360308107 0.02906292868185 0.89413244108273 35.453 > 69 73 Cl 0.10611639691893 0.52906292868185 0.10586755891727 35.453 > 73 74 Cl 0.60611639691894 0.52906292868185 0.10586755891727 35.453 > 73 75 Cl 0.10611639691893 0.52906292868185 0.60586755891727 35.453 > 73 76 Cl 0.60611639691894 0.52906292868185 0.60586755891727 35.453 > 73 77 Cl 0.14388360308106 0.47093707131815 0.35586755891727 35.453 > 77 78 Cl 0.64388360308106 0.47093707131815 0.35586755891727 35.453 > 77 79 Cl 0.14388360308106 0.47093707131815 0.85586755891727 35.453 > 77 80 Cl 0.64388360308106 0.47093707131815 0.85586755891727 35.453 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8748866 0.0000000 0.0000000 0.0000000 2.8741274 0.0000000 0.0000000 0.0000000 2.8695565 -------------------------- Born effective charges -------------------------- 1 K 1.2212006 0.0000000 0.0391741 0.0000000 1.2477310 0.0000000 0.0379143 0.0000000 1.2338531 2 K 1.2212006 0.0000000 -0.0391741 0.0000000 1.2477310 0.0000000 -0.0379143 0.0000000 1.2338531 3 K 1.2212006 0.0000000 -0.0391741 0.0000000 1.2477310 0.0000000 -0.0379143 0.0000000 1.2338531 4 K 1.2212006 0.0000000 0.0391741 0.0000000 1.2477310 0.0000000 0.0379143 0.0000000 1.2338531 5 Mg 2.2737175 -0.0064548 -0.0556272 -0.0002782 2.2792526 -0.0591949 0.0684168 0.0851566 2.2623520 6 Mg 2.2737175 -0.0064548 0.0556272 -0.0002782 2.2792526 0.0591949 -0.0684168 -0.0851566 2.2623520 7 Mg 2.2737175 0.0064548 0.0556272 0.0002782 2.2792526 -0.0591949 -0.0684168 0.0851566 2.2623520 8 Mg 2.2737175 0.0064548 -0.0556272 0.0002782 2.2792526 0.0591949 0.0684168 -0.0851566 2.2623520 9 Cl -0.8353656 0.0000000 -0.0255862 0.0000000 -1.7791353 0.0000000 -0.0077049 0.0000000 -0.8870595 10 Cl -0.8353656 0.0000000 0.0255862 0.0000000 -1.7791353 0.0000000 0.0077049 0.0000000 -0.8870595 11 Cl -0.8353656 0.0000000 0.0255862 0.0000000 -1.7791353 0.0000000 0.0077049 0.0000000 -0.8870595 12 Cl -0.8353656 0.0000000 -0.0255862 0.0000000 -1.7791353 0.0000000 -0.0077049 0.0000000 -0.8870595 13 Cl -1.3297763 -0.0157364 -0.4480115 -0.0097834 -0.8739241 -0.0122904 -0.4436978 -0.0194362 -1.3045728 14 Cl -1.3297763 -0.0157364 0.4480115 -0.0097834 -0.8739241 0.0122904 0.4436978 0.0194362 -1.3045728 15 Cl -1.3297763 0.0157364 0.4480115 0.0097834 -0.8739241 -0.0122904 0.4436978 -0.0194362 -1.3045728 16 Cl -1.3297763 0.0157364 -0.4480115 0.0097834 -0.8739241 0.0122904 -0.4436978 0.0194362 -1.3045728 17 Cl -1.3297763 -0.0157364 -0.4480115 -0.0097834 -0.8739241 -0.0122904 -0.4436978 -0.0194362 -1.3045728 18 Cl -1.3297763 -0.0157364 0.4480115 -0.0097834 -0.8739241 0.0122904 0.4436978 0.0194362 -1.3045728 19 Cl -1.3297763 0.0157364 0.4480115 0.0097834 -0.8739241 -0.0122904 0.4436978 -0.0194362 -1.3045728 20 Cl -1.3297763 0.0157364 -0.4480115 0.0097834 -0.8739241 0.0122904 -0.4436978 0.0194362 -1.3045728 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, 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: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xz) -0.00000001 (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 2026-01-08 06:35:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:35:14]------------------------- Compiled with OpenMP support (max 48 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): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.987064429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.867636939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.914701810000000 Atomic positions (fractional): 1 K 0.04196925512976 0.25000000000000 0.99003292321145 39.098 2 K 0.45803074487024 0.75000000000000 0.49003292321145 39.098 3 K 0.54196925512976 0.25000000000000 0.50996707678855 39.098 4 K 0.95803074487024 0.75000000000000 0.00996707678855 39.098 5 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 6 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 7 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 8 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 9 Cl 0.49492136802977 0.25000000000000 0.05699373199445 35.453 10 Cl 0.00507863197023 0.75000000000000 0.55699373199445 35.453 11 Cl 0.99492136802977 0.25000000000000 0.44300626800555 35.453 12 Cl 0.50507863197023 0.75000000000000 0.94300626800555 35.453 13 Cl 0.28776720616213 0.02906292868185 0.71173511783453 35.453 14 Cl 0.21223279383787 0.97093707131815 0.21173511783453 35.453 15 Cl 0.78776720616213 0.47093707131815 0.78826488216547 35.453 16 Cl 0.71223279383787 0.52906292868185 0.28826488216547 35.453 17 Cl 0.71223279383787 0.97093707131815 0.28826488216547 35.453 18 Cl 0.78776720616213 0.02906292868185 0.78826488216547 35.453 19 Cl 0.21223279383787 0.52906292868185 0.21173511783453 35.453 20 Cl 0.28776720616213 0.47093707131815 0.71173511783453 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.974128859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.867636939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.829403620000001 Atomic positions (fractional): 1 K 0.02098462756488 0.25000000000000 0.49501646160572 39.098 > 1 2 K 0.52098462756488 0.25000000000000 0.49501646160572 39.098 > 1 3 K 0.02098462756488 0.25000000000000 0.99501646160572 39.098 > 1 4 K 0.52098462756488 0.25000000000000 0.99501646160572 39.098 > 1 5 K 0.22901537243512 0.75000000000000 0.24501646160572 39.098 > 5 6 K 0.72901537243512 0.75000000000000 0.24501646160572 39.098 > 5 7 K 0.22901537243512 0.75000000000000 0.74501646160572 39.098 > 5 8 K 0.72901537243512 0.75000000000000 0.74501646160572 39.098 > 5 9 K 0.27098462756488 0.25000000000000 0.25498353839428 39.098 > 9 10 K 0.77098462756488 0.25000000000000 0.25498353839428 39.098 > 9 11 K 0.27098462756488 0.25000000000000 0.75498353839428 39.098 > 9 12 K 0.77098462756488 0.25000000000000 0.75498353839428 39.098 > 9 13 K 0.47901537243512 0.75000000000000 0.00498353839428 39.098 > 13 14 K 0.97901537243512 0.75000000000000 0.00498353839428 39.098 > 13 15 K 0.47901537243512 0.75000000000000 0.50498353839428 39.098 > 13 16 K 0.97901537243512 0.75000000000000 0.50498353839428 39.098 > 13 17 Mg 0.00000000000000 0.00000000000000 0.25000000000000 24.305 > 17 18 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 17 19 Mg 0.00000000000000 0.00000000000000 0.75000000000000 24.305 > 17 20 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 17 21 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 21 22 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 21 23 Mg 0.25000000000000 0.00000000000000 0.50000000000000 24.305 > 21 24 Mg 0.75000000000000 0.00000000000000 0.50000000000000 24.305 > 21 25 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 25 26 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 25 27 Mg 0.25000000000000 0.50000000000000 0.50000000000000 24.305 > 25 28 Mg 0.75000000000000 0.50000000000000 0.50000000000000 24.305 > 25 29 Mg 0.00000000000000 0.50000000000000 0.25000000000000 24.305 > 29 30 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 29 31 Mg 0.00000000000000 0.50000000000000 0.75000000000000 24.305 > 29 32 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 29 33 Cl 0.24746068401488 0.25000000000000 0.02849686599723 35.453 > 33 34 Cl 0.74746068401488 0.25000000000000 0.02849686599723 35.453 > 33 35 Cl 0.24746068401488 0.25000000000000 0.52849686599723 35.453 > 33 36 Cl 0.74746068401488 0.25000000000000 0.52849686599723 35.453 > 33 37 Cl 0.00253931598512 0.75000000000000 0.27849686599723 35.453 > 37 38 Cl 0.50253931598512 0.75000000000000 0.27849686599723 35.453 > 37 39 Cl 0.00253931598512 0.75000000000000 0.77849686599723 35.453 > 37 40 Cl 0.50253931598512 0.75000000000000 0.77849686599723 35.453 > 37 41 Cl 0.49746068401488 0.25000000000000 0.22150313400277 35.453 > 41 42 Cl 0.99746068401488 0.25000000000000 0.22150313400277 35.453 > 41 43 Cl 0.49746068401488 0.25000000000000 0.72150313400277 35.453 > 41 44 Cl 0.99746068401488 0.25000000000000 0.72150313400277 35.453 > 41 45 Cl 0.25253931598512 0.75000000000000 0.47150313400277 35.453 > 45 46 Cl 0.75253931598512 0.75000000000000 0.47150313400277 35.453 > 45 47 Cl 0.25253931598512 0.75000000000000 0.97150313400277 35.453 > 45 48 Cl 0.75253931598512 0.75000000000000 0.97150313400277 35.453 > 45 49 Cl 0.14388360308106 0.02906292868185 0.35586755891727 35.453 > 49 50 Cl 0.64388360308106 0.02906292868185 0.35586755891727 35.453 > 49 51 Cl 0.14388360308106 0.02906292868185 0.85586755891727 35.453 > 49 52 Cl 0.64388360308106 0.02906292868185 0.85586755891727 35.453 > 49 53 Cl 0.10611639691893 0.97093707131815 0.10586755891727 35.453 > 53 54 Cl 0.60611639691894 0.97093707131815 0.10586755891727 35.453 > 53 55 Cl 0.10611639691893 0.97093707131815 0.60586755891727 35.453 > 53 56 Cl 0.60611639691894 0.97093707131815 0.60586755891727 35.453 > 53 57 Cl 0.39388360308107 0.47093707131815 0.39413244108273 35.453 > 57 58 Cl 0.89388360308107 0.47093707131815 0.39413244108273 35.453 > 57 59 Cl 0.39388360308107 0.47093707131815 0.89413244108273 35.453 > 57 60 Cl 0.89388360308107 0.47093707131815 0.89413244108273 35.453 > 57 61 Cl 0.35611639691893 0.52906292868185 0.14413244108273 35.453 > 61 62 Cl 0.85611639691893 0.52906292868185 0.14413244108273 35.453 > 61 63 Cl 0.35611639691893 0.52906292868185 0.64413244108273 35.453 > 61 64 Cl 0.85611639691893 0.52906292868185 0.64413244108273 35.453 > 61 65 Cl 0.35611639691893 0.97093707131815 0.14413244108273 35.453 > 65 66 Cl 0.85611639691893 0.97093707131815 0.14413244108273 35.453 > 65 67 Cl 0.35611639691893 0.97093707131815 0.64413244108273 35.453 > 65 68 Cl 0.85611639691893 0.97093707131815 0.64413244108273 35.453 > 65 69 Cl 0.39388360308107 0.02906292868185 0.39413244108273 35.453 > 69 70 Cl 0.89388360308107 0.02906292868185 0.39413244108273 35.453 > 69 71 Cl 0.39388360308107 0.02906292868185 0.89413244108273 35.453 > 69 72 Cl 0.89388360308107 0.02906292868185 0.89413244108273 35.453 > 69 73 Cl 0.10611639691893 0.52906292868185 0.10586755891727 35.453 > 73 74 Cl 0.60611639691894 0.52906292868185 0.10586755891727 35.453 > 73 75 Cl 0.10611639691893 0.52906292868185 0.60586755891727 35.453 > 73 76 Cl 0.60611639691894 0.52906292868185 0.60586755891727 35.453 > 73 77 Cl 0.14388360308106 0.47093707131815 0.35586755891727 35.453 > 77 78 Cl 0.64388360308106 0.47093707131815 0.35586755891727 35.453 > 77 79 Cl 0.14388360308106 0.47093707131815 0.85586755891727 35.453 > 77 80 Cl 0.64388360308106 0.47093707131815 0.85586755891727 35.453 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8748866 0.0000000 0.0000000 0.0000000 2.8741274 0.0000000 0.0000000 0.0000000 2.8695565 -------------------------- Born effective charges -------------------------- 1 K 1.2212006 0.0000000 0.0391741 0.0000000 1.2477310 0.0000000 0.0379143 0.0000000 1.2338531 2 K 1.2212006 0.0000000 -0.0391741 0.0000000 1.2477310 0.0000000 -0.0379143 0.0000000 1.2338531 3 K 1.2212006 0.0000000 -0.0391741 0.0000000 1.2477310 0.0000000 -0.0379143 0.0000000 1.2338531 4 K 1.2212006 0.0000000 0.0391741 0.0000000 1.2477310 0.0000000 0.0379143 0.0000000 1.2338531 5 Mg 2.2737175 -0.0064548 -0.0556272 -0.0002782 2.2792526 -0.0591949 0.0684168 0.0851566 2.2623520 6 Mg 2.2737175 -0.0064548 0.0556272 -0.0002782 2.2792526 0.0591949 -0.0684168 -0.0851566 2.2623520 7 Mg 2.2737175 0.0064548 0.0556272 0.0002782 2.2792526 -0.0591949 -0.0684168 0.0851566 2.2623520 8 Mg 2.2737175 0.0064548 -0.0556272 0.0002782 2.2792526 0.0591949 0.0684168 -0.0851566 2.2623520 9 Cl -0.8353656 0.0000000 -0.0255862 0.0000000 -1.7791353 0.0000000 -0.0077049 0.0000000 -0.8870595 10 Cl -0.8353656 0.0000000 0.0255862 0.0000000 -1.7791353 0.0000000 0.0077049 0.0000000 -0.8870595 11 Cl -0.8353656 0.0000000 0.0255862 0.0000000 -1.7791353 0.0000000 0.0077049 0.0000000 -0.8870595 12 Cl -0.8353656 0.0000000 -0.0255862 0.0000000 -1.7791353 0.0000000 -0.0077049 0.0000000 -0.8870595 13 Cl -1.3297763 -0.0157364 -0.4480115 -0.0097834 -0.8739241 -0.0122904 -0.4436978 -0.0194362 -1.3045728 14 Cl -1.3297763 -0.0157364 0.4480115 -0.0097834 -0.8739241 0.0122904 0.4436978 0.0194362 -1.3045728 15 Cl -1.3297763 0.0157364 0.4480115 0.0097834 -0.8739241 -0.0122904 0.4436978 -0.0194362 -1.3045728 16 Cl -1.3297763 0.0157364 -0.4480115 0.0097834 -0.8739241 0.0122904 -0.4436978 0.0194362 -1.3045728 17 Cl -1.3297763 -0.0157364 -0.4480115 -0.0097834 -0.8739241 -0.0122904 -0.4436978 -0.0194362 -1.3045728 18 Cl -1.3297763 -0.0157364 0.4480115 -0.0097834 -0.8739241 0.0122904 0.4436978 0.0194362 -1.3045728 19 Cl -1.3297763 0.0157364 0.4480115 0.0097834 -0.8739241 -0.0122904 0.4436978 -0.0194362 -1.3045728 20 Cl -1.3297763 0.0157364 -0.4480115 0.0097834 -0.8739241 0.0122904 -0.4436978 0.0194362 -1.3045728 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 7 5 7 ] 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: 0.53, Number of G-points: 319, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 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 1.555 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.752 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.781 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.573 ( 0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 3.817 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 4.011 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.194 ( 0.000 0.000 0.000) 0.000 4.251 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.458 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 4.764 ( 0.000 0.000 0.000) 0.000 4.814 ( 0.000 0.000 0.000) 0.000 4.985 ( 0.000 0.000 0.000) 0.000 5.044 ( 0.000 0.000 0.000) 0.000 5.055 ( 0.000 0.000 0.000) 0.000 5.133 ( 0.000 0.000 0.000) 0.000 7.365 ( 0.000 0.000 0.000) 0.000 7.817 ( 0.000 0.000 0.000) 0.000 7.838 ( 0.000 0.000 0.000) 0.000 7.879 ( 0.000 0.000 0.000) 0.000 7.896 ( 0.000 0.000 0.000) 0.000 7.915 ( 0.000 0.000 0.000) 0.000 7.937 ( 0.000 0.000 0.000) 0.000 8.016 ( 0.000 0.000 0.000) 0.000 8.254 ( 0.000 0.000 0.000) 0.000 8.297 ( 0.000 0.000 0.000) 0.000 8.307 ( 0.000 0.000 0.000) 0.000 8.324 ( 0.000 0.000 0.000) 0.000 8.334 ( 0.000 0.000 0.000) 0.000 8.398 ( 0.000 0.000 0.000) 0.000 8.547 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 23.761 0.000 0.000) 23.761 0.587 ( 28.236 0.000 0.000) 28.236 0.938 ( 41.866 0.000 0.000) 41.866 1.545 ( -4.224 0.000 0.000) 4.224 1.641 ( 8.083 0.000 0.000) 8.083 1.783 ( 3.568 0.000 0.000) 3.568 1.798 ( -2.609 0.000 0.000) 2.609 1.921 ( 2.274 0.000 0.000) 2.274 2.212 ( -1.278 0.000 0.000) 1.278 2.347 ( -2.916 0.000 0.000) 2.916 2.356 ( 9.662 0.000 0.000) 9.662 2.430 ( 13.912 0.000 0.000) 13.912 2.468 ( 1.353 0.000 0.000) 1.353 2.556 ( -16.851 0.000 0.000) 16.851 2.740 ( -3.869 0.000 0.000) 3.869 2.791 ( -7.976 0.000 0.000) 7.976 2.891 ( -2.939 0.000 0.000) 2.939 2.893 ( -3.282 0.000 0.000) 3.282 2.934 ( -6.543 0.000 0.000) 6.543 3.149 ( -2.969 0.000 0.000) 2.969 3.192 ( 5.800 0.000 0.000) 5.800 3.269 ( -10.154 0.000 0.000) 10.154 3.318 ( 9.384 0.000 0.000) 9.384 3.535 ( 13.812 0.000 0.000) 13.812 3.586 ( 2.544 0.000 0.000) 2.544 3.589 ( 5.464 0.000 0.000) 5.464 3.778 ( 0.763 0.000 0.000) 0.763 3.821 ( 4.496 0.000 0.000) 4.496 3.834 ( 2.767 0.000 0.000) 2.767 3.910 ( 5.744 0.000 0.000) 5.744 3.994 ( -1.716 0.000 0.000) 1.716 4.061 ( 4.400 0.000 0.000) 4.400 4.307 ( 1.190 0.000 0.000) 1.190 4.348 ( 8.995 0.000 0.000) 8.995 4.455 ( -2.059 0.000 0.000) 2.059 4.500 ( 6.149 0.000 0.000) 6.149 4.505 ( 8.248 0.000 0.000) 8.248 4.695 ( 6.494 0.000 0.000) 6.494 4.749 ( -0.587 0.000 0.000) 0.587 4.799 ( -1.459 0.000 0.000) 1.459 4.976 ( 0.102 0.000 0.000) 0.102 5.080 ( 3.584 0.000 0.000) 3.584 5.131 ( 7.004 0.000 0.000) 7.004 5.252 ( 10.672 0.000 0.000) 10.672 5.423 ( 0.749 0.000 0.000) 0.749 6.984 ( -24.504 0.000 0.000) 24.504 7.372 ( -29.772 0.000 0.000) 29.772 7.747 ( -21.615 0.000 0.000) 21.615 7.856 ( -10.442 0.000 0.000) 10.442 7.898 ( -5.407 0.000 0.000) 5.407 7.925 ( -0.689 0.000 0.000) 0.689 7.997 ( -1.236 0.000 0.000) 1.236 8.179 ( -1.874 0.000 0.000) 1.874 8.212 ( -9.996 0.000 0.000) 9.996 8.240 ( 15.797 0.000 0.000) 15.797 8.368 ( 1.547 0.000 0.000) 1.547 8.511 ( -2.675 0.000 0.000) 2.675 8.642 ( 21.610 0.000 0.000) 21.610 8.725 ( 17.160 0.000 0.000) 17.160 10.006 ( -4.000 0.000 0.000) 4.000 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 17.068 0.000 0.000) 17.068 1.142 ( 25.674 0.000 0.000) 25.674 1.531 ( 13.802 0.000 0.000) 13.802 1.539 ( 4.703 0.000 0.000) 4.703 1.796 ( 2.876 0.000 0.000) 2.876 1.825 ( 2.644 0.000 0.000) 2.644 1.935 ( -1.633 0.000 0.000) 1.633 1.973 ( 13.825 0.000 0.000) 13.825 2.134 ( -6.506 0.000 0.000) 6.506 2.182 ( -10.139 0.000 0.000) 10.139 2.370 ( 5.740 0.000 0.000) 5.740 2.471 ( -4.157 0.000 0.000) 4.157 2.525 ( 1.628 0.000 0.000) 1.628 2.651 ( -2.546 0.000 0.000) 2.546 2.663 ( 0.230 0.000 0.000) 0.230 2.705 ( 10.098 0.000 0.000) 10.098 2.809 ( -4.132 0.000 0.000) 4.132 2.827 ( -3.482 0.000 0.000) 3.482 2.840 ( -2.333 0.000 0.000) 2.333 3.062 ( -8.569 0.000 0.000) 8.569 3.097 ( -1.773 0.000 0.000) 1.773 3.318 ( 4.724 0.000 0.000) 4.724 3.513 ( 10.593 0.000 0.000) 10.593 3.589 ( 1.130 0.000 0.000) 1.130 3.723 ( 6.873 0.000 0.000) 6.873 3.746 ( -3.489 0.000 0.000) 3.489 3.815 ( 8.213 0.000 0.000) 8.213 3.897 ( 2.349 0.000 0.000) 2.349 3.960 ( 9.528 0.000 0.000) 9.528 3.966 ( -1.331 0.000 0.000) 1.331 4.004 ( 2.403 0.000 0.000) 2.403 4.144 ( 2.530 0.000 0.000) 2.530 4.356 ( 3.635 0.000 0.000) 3.635 4.411 ( 0.471 0.000 0.000) 0.471 4.471 ( 3.678 0.000 0.000) 3.678 4.544 ( -3.571 0.000 0.000) 3.571 4.754 ( -1.842 0.000 0.000) 1.842 4.763 ( -1.695 0.000 0.000) 1.695 4.874 ( 14.184 0.000 0.000) 14.184 4.881 ( 23.450 0.000 0.000) 23.450 5.100 ( 13.518 0.000 0.000) 13.518 5.192 ( 7.237 0.000 0.000) 7.237 5.305 ( 8.566 0.000 0.000) 8.566 5.468 ( 4.556 0.000 0.000) 4.556 5.502 ( 11.707 0.000 0.000) 11.707 6.522 ( -19.126 0.000 0.000) 19.126 6.733 ( -31.746 0.000 0.000) 31.746 7.183 ( -29.388 0.000 0.000) 29.388 7.682 ( -8.662 0.000 0.000) 8.662 7.746 ( -8.729 0.000 0.000) 8.729 7.857 ( -14.186 0.000 0.000) 14.186 7.925 ( -16.532 0.000 0.000) 16.532 7.936 ( 0.917 0.000 0.000) 0.917 8.023 ( -3.005 0.000 0.000) 3.005 8.392 ( 1.015 0.000 0.000) 1.015 8.461 ( -2.035 0.000 0.000) 2.035 8.682 ( 19.260 0.000 0.000) 19.260 8.999 ( 9.290 0.000 0.000) 9.290 9.070 ( 19.418 0.000 0.000) 19.418 9.887 ( -7.586 0.000 0.000) 7.586 ======================= Grid point 3 (4/48) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 15.560 0.000 0.000) 15.560 1.586 ( -13.073 0.000 0.000) 13.073 1.601 ( 17.722 0.000 0.000) 17.722 1.712 ( 10.629 0.000 0.000) 10.629 1.776 ( 5.355 0.000 0.000) 5.355 1.844 ( -7.351 0.000 0.000) 7.351 1.929 ( -8.597 0.000 0.000) 8.597 1.933 ( 11.261 0.000 0.000) 11.261 1.960 ( -9.555 0.000 0.000) 9.555 2.238 ( -15.960 0.000 0.000) 15.960 2.248 ( 8.417 0.000 0.000) 8.417 2.422 ( -7.763 0.000 0.000) 7.763 2.679 ( 3.211 0.000 0.000) 3.211 2.719 ( 15.423 0.000 0.000) 15.423 2.726 ( 0.790 0.000 0.000) 0.790 2.742 ( -2.659 0.000 0.000) 2.659 2.760 ( -2.549 0.000 0.000) 2.549 2.796 ( 3.116 0.000 0.000) 3.116 2.888 ( 3.500 0.000 0.000) 3.500 2.946 ( -3.251 0.000 0.000) 3.251 3.106 ( 5.063 0.000 0.000) 5.063 3.302 ( -7.796 0.000 0.000) 7.796 3.617 ( 1.563 0.000 0.000) 1.563 3.662 ( -3.413 0.000 0.000) 3.413 3.761 ( 12.748 0.000 0.000) 12.748 3.847 ( 5.054 0.000 0.000) 5.054 3.912 ( 2.413 0.000 0.000) 2.413 3.927 ( -2.767 0.000 0.000) 2.767 3.928 ( 0.632 0.000 0.000) 0.632 3.971 ( -6.304 0.000 0.000) 6.304 4.126 ( 4.871 0.000 0.000) 4.871 4.166 ( -0.003 0.000 0.000) 0.003 4.417 ( 0.504 0.000 0.000) 0.504 4.450 ( 5.140 0.000 0.000) 5.140 4.453 ( -3.502 0.000 0.000) 3.502 4.528 ( -0.704 0.000 0.000) 0.704 4.709 ( -0.253 0.000 0.000) 0.253 4.734 ( -1.430 0.000 0.000) 1.430 5.198 ( 14.235 0.000 0.000) 14.235 5.289 ( 10.863 0.000 0.000) 10.863 5.353 ( 7.100 0.000 0.000) 7.100 5.410 ( 0.718 0.000 0.000) 0.718 5.436 ( 16.075 0.000 0.000) 16.075 5.622 ( 1.728 0.000 0.000) 1.728 5.674 ( 12.872 0.000 0.000) 12.872 6.116 ( -27.363 0.000 0.000) 27.363 6.295 ( 0.670 0.000 0.000) 0.670 6.603 ( -25.433 0.000 0.000) 25.433 7.537 ( -3.864 0.000 0.000) 3.864 7.586 ( -9.193 0.000 0.000) 9.193 7.591 ( -4.617 0.000 0.000) 4.617 7.632 ( -9.452 0.000 0.000) 9.452 7.959 ( 1.233 0.000 0.000) 1.233 7.986 ( -1.412 0.000 0.000) 1.412 8.411 ( 0.828 0.000 0.000) 0.828 8.429 ( -1.125 0.000 0.000) 1.125 8.988 ( 10.257 0.000 0.000) 10.257 9.094 ( -0.162 0.000 0.000) 0.162 9.425 ( 15.273 0.000 0.000) 15.273 9.696 ( -11.226 0.000 0.000) 11.226 ======================= Grid point 7 (5/48) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 0.000 26.700 0.000) 26.700 0.570 ( 0.000 27.381 0.000) 27.381 0.917 ( 0.000 41.517 0.000) 41.517 1.652 ( 0.000 6.326 0.000) 6.326 1.713 ( 0.000 -0.590 0.000) 0.590 1.734 ( 0.000 10.772 0.000) 10.772 1.788 ( 0.000 -10.093 0.000) 10.093 1.835 ( 0.000 -1.284 0.000) 1.284 2.186 ( 0.000 -0.772 0.000) 0.772 2.197 ( 0.000 -10.374 0.000) 10.374 2.243 ( 0.000 0.746 0.000) 0.746 2.253 ( 0.000 -3.740 0.000) 3.740 2.528 ( 0.000 5.313 0.000) 5.313 2.753 ( 0.000 -3.055 0.000) 3.055 2.757 ( 0.000 -0.444 0.000) 0.444 2.875 ( 0.000 -0.171 0.000) 0.171 2.930 ( 0.000 -0.983 0.000) 0.983 2.965 ( 0.000 -8.709 0.000) 8.709 3.010 ( 0.000 -12.479 0.000) 12.479 3.026 ( 0.000 -12.394 0.000) 12.394 3.043 ( 0.000 6.397 0.000) 6.397 3.189 ( 0.000 -0.568 0.000) 0.568 3.305 ( 0.000 -1.836 0.000) 1.836 3.427 ( 0.000 6.585 0.000) 6.585 3.488 ( 0.000 -4.646 0.000) 4.646 3.507 ( 0.000 -2.339 0.000) 2.339 3.809 ( 0.000 0.887 0.000) 0.887 3.837 ( 0.000 9.896 0.000) 9.896 3.897 ( 0.000 7.520 0.000) 7.520 4.021 ( 0.000 3.163 0.000) 3.163 4.130 ( 0.000 23.853 0.000) 23.853 4.157 ( 0.000 8.179 0.000) 8.179 4.256 ( 0.000 2.863 0.000) 2.863 4.291 ( 0.000 4.070 0.000) 4.070 4.432 ( 0.000 -1.216 0.000) 1.216 4.515 ( 0.000 2.157 0.000) 2.157 4.516 ( 0.000 3.690 0.000) 3.690 4.582 ( 0.000 -1.548 0.000) 1.548 4.773 ( 0.000 -4.088 0.000) 4.088 4.781 ( 0.000 1.575 0.000) 1.575 4.963 ( 0.000 -2.037 0.000) 2.037 5.062 ( 0.000 0.675 0.000) 0.675 5.093 ( 0.000 3.858 0.000) 3.858 5.125 ( 0.000 -0.753 0.000) 0.753 5.473 ( 0.000 3.035 0.000) 3.035 6.905 ( 0.000 -35.556 0.000) 35.556 7.478 ( 0.000 -16.763 0.000) 16.763 7.850 ( 0.000 0.575 0.000) 0.575 7.888 ( 0.000 0.523 0.000) 0.523 7.896 ( 0.000 -0.346 0.000) 0.346 7.909 ( 0.000 -19.382 0.000) 19.382 7.938 ( 0.000 -5.027 0.000) 5.027 8.233 ( 0.000 15.101 0.000) 15.101 8.264 ( 0.000 0.688 0.000) 0.688 8.283 ( 0.000 -0.189 0.000) 0.189 8.297 ( 0.000 0.706 0.000) 0.706 8.339 ( 0.000 -0.708 0.000) 0.708 8.592 ( 0.000 6.671 0.000) 6.671 8.888 ( 0.000 26.004 0.000) 26.004 10.080 ( 0.000 -8.541 0.000) 8.541 ======================= Grid point 8 (6/48) ======================= q-point: ( 0.14 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 14.353 16.740 0.000) 22.051 0.756 ( 15.534 18.498 0.000) 24.155 1.367 ( 31.926 27.881 0.000) 42.387 1.641 ( -6.473 8.518 0.000) 10.699 1.693 ( 0.229 -2.971 0.000) 2.980 1.724 ( 6.723 5.333 0.000) 8.581 1.826 ( 3.138 -8.963 0.000) 9.496 1.842 ( 1.049 2.337 0.000) 2.562 2.148 ( -3.597 -4.183 0.000) 5.517 2.227 ( 0.159 -10.113 0.000) 10.115 2.310 ( -0.646 -9.144 0.000) 9.167 2.363 ( 8.416 1.037 0.000) 8.479 2.539 ( 0.941 4.880 0.000) 4.970 2.634 ( -3.071 4.242 0.000) 5.237 2.696 ( -6.845 -4.571 0.000) 8.231 2.795 ( -3.989 -0.499 0.000) 4.020 2.859 ( -3.430 -1.105 0.000) 3.603 2.865 ( -3.747 -1.508 0.000) 4.039 2.904 ( -4.861 -3.504 0.000) 5.992 3.091 ( 3.346 -7.731 0.000) 8.424 3.145 ( -3.502 -1.078 0.000) 3.664 3.307 ( 0.761 2.570 0.000) 2.680 3.349 ( 11.040 -11.364 0.000) 15.844 3.417 ( 4.977 5.706 0.000) 7.572 3.571 ( 5.593 -2.200 0.000) 6.010 3.589 ( 9.600 1.377 0.000) 9.698 3.797 ( -0.900 1.831 0.000) 2.040 3.834 ( 1.774 4.264 0.000) 4.618 3.941 ( 3.125 8.527 0.000) 9.081 4.037 ( 2.281 0.069 0.000) 2.282 4.162 ( -0.602 9.845 0.000) 9.863 4.187 ( 4.161 22.134 0.000) 22.522 4.270 ( 0.465 -1.271 0.000) 1.353 4.424 ( -0.963 -2.642 0.000) 2.812 4.458 ( 12.551 7.396 0.000) 14.568 4.543 ( 4.668 4.103 0.000) 6.215 4.623 ( 7.813 7.009 0.000) 10.496 4.678 ( 6.324 -1.076 0.000) 6.415 4.751 ( -1.613 -4.441 0.000) 4.725 4.771 ( 0.131 2.071 0.000) 2.075 4.952 ( 0.093 -2.127 0.000) 2.129 5.130 ( 3.537 3.913 0.000) 5.275 5.142 ( 7.284 1.247 0.000) 7.390 5.243 ( 10.503 -0.914 0.000) 10.543 5.451 ( -0.587 3.331 0.000) 3.382 6.726 ( -14.875 -24.443 0.000) 28.613 7.248 ( -21.614 -9.639 0.000) 23.666 7.646 ( -21.958 -12.017 0.000) 25.031 7.842 ( -5.958 -0.468 0.000) 5.976 7.866 ( 0.158 -6.627 0.000) 6.628 7.877 ( -4.828 -1.024 0.000) 4.936 7.956 ( 5.245 -10.506 0.000) 11.742 7.973 ( -8.005 2.736 0.000) 8.459 8.170 ( -9.761 -0.334 0.000) 9.767 8.204 ( -2.520 -9.931 0.000) 10.246 8.223 ( -10.662 -0.657 0.000) 10.682 8.705 ( 21.672 5.959 0.000) 22.476 8.835 ( 15.510 5.886 0.000) 16.589 8.946 ( 5.752 26.735 0.000) 27.347 10.015 ( -4.910 -3.716 0.000) 6.158 ======================= Grid point 9 (7/48) ======================= q-point: ( 0.29 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 18.012 0.179 0.000) 18.013 1.063 ( 13.019 10.661 0.000) 16.827 1.569 ( 0.872 2.666 0.000) 2.805 1.692 ( 4.035 1.434 0.000) 4.283 1.813 ( -1.808 0.541 0.000) 1.887 1.869 ( -0.329 -6.295 0.000) 6.303 1.902 ( 6.539 5.219 0.000) 8.367 1.961 ( 4.421 -2.225 0.000) 4.949 2.020 ( -8.535 -8.168 0.000) 11.814 2.117 ( 2.440 1.125 0.000) 2.687 2.362 ( 14.023 3.226 0.000) 14.390 2.482 ( 0.532 -2.536 0.000) 2.591 2.521 ( -8.783 -2.296 0.000) 9.078 2.572 ( 3.550 2.198 0.000) 4.176 2.720 ( 3.900 -0.555 0.000) 3.939 2.757 ( -4.974 1.382 0.000) 5.163 2.790 ( 1.973 1.883 0.000) 2.727 2.798 ( -2.845 -2.739 0.000) 3.949 2.870 ( 3.052 4.227 0.000) 5.214 3.077 ( -2.327 -1.687 0.000) 2.874 3.082 ( -3.391 -1.561 0.000) 3.733 3.370 ( 3.954 4.822 0.000) 6.236 3.477 ( 5.467 -10.401 0.000) 11.751 3.613 ( 10.998 7.869 0.000) 13.523 3.693 ( 4.522 -2.974 0.000) 5.412 3.761 ( -2.134 2.369 0.000) 3.188 3.832 ( 10.737 1.060 0.000) 10.789 3.882 ( 2.690 0.354 0.000) 2.713 3.997 ( 2.372 9.078 0.000) 9.383 4.099 ( 2.697 -3.128 0.000) 4.130 4.155 ( 0.235 10.057 0.000) 10.060 4.241 ( -0.262 18.439 0.000) 18.441 4.308 ( 3.259 -4.412 0.000) 5.485 4.444 ( 3.160 -2.433 0.000) 3.988 4.585 ( -1.527 4.746 0.000) 4.985 4.607 ( 1.919 16.629 0.000) 16.739 4.702 ( -1.106 -5.470 0.000) 5.580 4.731 ( -2.188 -1.017 0.000) 2.412 4.907 ( 14.233 2.926 0.000) 14.530 4.933 ( 19.980 4.174 0.000) 20.411 5.081 ( 13.638 -1.710 0.000) 13.744 5.235 ( 6.561 3.337 0.000) 7.361 5.318 ( 8.435 1.233 0.000) 8.525 5.482 ( 6.846 0.515 0.000) 6.865 5.491 ( 9.170 0.391 0.000) 9.178 6.408 ( -14.075 -11.812 0.000) 18.375 6.702 ( -29.357 -2.400 0.000) 29.455 7.116 ( -28.040 -7.109 0.000) 28.927 7.686 ( -8.575 0.381 0.000) 8.584 7.738 ( -8.487 -0.756 0.000) 8.520 7.831 ( -7.650 -4.703 0.000) 8.980 7.885 ( -1.589 -3.928 0.000) 4.237 7.913 ( -15.192 -1.715 0.000) 15.288 7.921 ( -8.799 -4.889 0.000) 10.066 8.071 ( 2.588 -19.015 0.000) 19.190 8.178 ( -0.787 -16.228 0.000) 16.248 9.100 ( 8.213 23.243 0.000) 24.651 9.102 ( 12.344 6.565 0.000) 13.981 9.127 ( 16.754 4.889 0.000) 17.452 9.893 ( -7.232 -1.128 0.000) 7.319 ======================= Grid point 10 (8/48) ======================= q-point: ( 0.43 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 10.286 2.377 0.000) 10.557 1.366 ( 10.964 -8.400 0.000) 13.812 1.622 ( -9.191 -3.274 0.000) 9.757 1.676 ( 7.571 -3.787 0.000) 8.466 1.734 ( -11.027 -6.983 0.000) 13.052 1.786 ( 4.314 -0.485 0.000) 4.342 1.857 ( -6.222 -5.442 0.000) 8.266 1.890 ( -4.164 -4.175 0.000) 5.897 2.100 ( 10.100 8.239 0.000) 13.034 2.240 ( 7.631 0.033 0.000) 7.631 2.323 ( -10.757 2.470 0.000) 11.037 2.399 ( -7.006 -1.177 0.000) 7.104 2.664 ( 4.017 -0.166 0.000) 4.020 2.693 ( -0.357 -1.369 0.000) 1.414 2.702 ( 1.021 -2.101 0.000) 2.336 2.732 ( -1.185 -0.517 0.000) 1.293 2.788 ( 8.289 5.988 0.000) 10.226 2.844 ( 1.589 4.028 0.000) 4.330 2.964 ( 3.502 4.180 0.000) 5.453 3.014 ( -2.540 2.731 0.000) 3.730 3.112 ( 9.088 1.363 0.000) 9.190 3.353 ( -7.948 5.032 0.000) 9.407 3.574 ( 3.702 -4.434 0.000) 5.776 3.644 ( -4.111 -1.594 0.000) 4.409 3.823 ( 4.270 -0.184 0.000) 4.274 3.871 ( 13.012 8.653 0.000) 15.626 3.882 ( -0.531 0.273 0.000) 0.597 4.000 ( 3.985 1.701 0.000) 4.333 4.028 ( 0.193 5.893 0.000) 5.896 4.129 ( -7.815 7.259 0.000) 10.667 4.152 ( 0.033 4.179 0.000) 4.180 4.170 ( 0.417 5.723 0.000) 5.738 4.397 ( 5.252 -4.969 0.000) 7.230 4.485 ( -1.497 -3.707 0.000) 3.997 4.566 ( 0.476 9.623 0.000) 9.635 4.597 ( -1.805 13.501 0.000) 13.621 4.683 ( -0.334 1.185 0.000) 1.231 4.695 ( -0.254 0.401 0.000) 0.475 5.232 ( 14.188 2.948 0.000) 14.491 5.302 ( 11.228 0.912 0.000) 11.265 5.368 ( 6.399 0.933 0.000) 6.466 5.419 ( 15.056 -1.532 0.000) 15.134 5.425 ( 0.418 1.393 0.000) 1.455 5.605 ( -0.431 -1.822 0.000) 1.872 5.683 ( 14.286 1.415 0.000) 14.356 6.116 ( -26.477 0.409 0.000) 26.480 6.253 ( 2.378 -4.904 0.000) 5.450 6.559 ( -24.445 -4.841 0.000) 24.920 7.541 ( -3.930 0.361 0.000) 3.946 7.586 ( -4.537 -0.520 0.000) 4.566 7.589 ( -9.076 0.150 0.000) 9.078 7.627 ( -9.360 -0.513 0.000) 9.374 7.872 ( -0.079 -7.172 0.000) 7.172 7.876 ( -0.453 -8.977 0.000) 8.989 8.123 ( 2.100 -21.082 0.000) 21.186 8.158 ( -1.309 -19.214 0.000) 19.258 9.235 ( 4.144 16.382 0.000) 16.898 9.248 ( 3.132 10.633 0.000) 11.085 9.460 ( 14.403 2.603 0.000) 14.636 9.713 ( -10.467 0.779 0.000) 10.496 ======================= Grid point 14 (9/48) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 0.000 23.476 0.000) 23.476 1.093 ( 0.000 23.681 0.000) 23.681 1.490 ( 0.000 -12.094 0.000) 12.094 1.494 ( 0.000 -18.244 0.000) 18.244 1.590 ( 0.000 18.167 0.000) 18.167 1.793 ( 0.000 -3.510 0.000) 3.510 1.988 ( 0.000 11.846 0.000) 11.846 1.991 ( 0.000 9.758 0.000) 9.758 2.077 ( 0.000 12.925 0.000) 12.925 2.121 ( 0.000 -8.704 0.000) 8.704 2.145 ( 0.000 -3.981 0.000) 3.981 2.333 ( 0.000 8.848 0.000) 8.848 2.597 ( 0.000 -26.148 0.000) 26.148 2.597 ( 0.000 -14.179 0.000) 14.179 2.636 ( 0.000 5.233 0.000) 5.233 2.750 ( 0.000 -7.349 0.000) 7.349 2.759 ( 0.000 1.022 0.000) 1.022 2.818 ( 0.000 -5.315 0.000) 5.315 2.891 ( 0.000 0.523 0.000) 0.523 2.908 ( 0.000 -1.043 0.000) 1.043 3.176 ( 0.000 5.589 0.000) 5.589 3.222 ( 0.000 1.310 0.000) 1.310 3.339 ( 0.000 3.842 0.000) 3.842 3.421 ( 0.000 -1.735 0.000) 1.735 3.431 ( 0.000 -4.737 0.000) 4.737 3.441 ( 0.000 -2.626 0.000) 2.626 3.851 ( 0.000 3.006 0.000) 3.006 3.913 ( 0.000 -2.533 0.000) 2.533 4.131 ( 0.000 11.619 0.000) 11.619 4.189 ( 0.000 9.494 0.000) 9.494 4.230 ( 0.000 -0.560 0.000) 0.560 4.349 ( 0.000 -5.986 0.000) 5.986 4.360 ( 0.000 8.297 0.000) 8.297 4.431 ( 0.000 6.606 0.000) 6.606 4.460 ( 0.000 5.894 0.000) 5.894 4.538 ( 0.000 -2.795 0.000) 2.795 4.544 ( 0.000 0.596 0.000) 0.596 4.654 ( 0.000 -7.314 0.000) 7.314 4.799 ( 0.000 17.005 0.000) 17.005 4.825 ( 0.000 2.662 0.000) 2.662 4.928 ( 0.000 2.213 0.000) 2.213 5.081 ( 0.000 1.104 0.000) 1.104 5.105 ( 0.000 -1.148 0.000) 1.148 5.121 ( 0.000 -3.952 0.000) 3.952 5.636 ( 0.000 15.615 0.000) 15.615 6.160 ( 0.000 -34.455 0.000) 34.455 7.258 ( 0.000 -2.451 0.000) 2.451 7.441 ( 0.000 -19.410 0.000) 19.410 7.865 ( 0.000 0.894 0.000) 0.894 7.883 ( 0.000 -0.832 0.000) 0.832 7.902 ( 0.000 0.815 0.000) 0.815 7.919 ( 0.000 -0.794 0.000) 0.794 8.281 ( 0.000 0.047 0.000) 0.047 8.285 ( 0.000 1.301 0.000) 1.301 8.285 ( 0.000 -0.258 0.000) 0.258 8.314 ( 0.000 -1.505 0.000) 1.505 8.507 ( 0.000 10.032 0.000) 10.032 8.634 ( 0.000 -2.285 0.000) 2.285 9.409 ( 0.000 23.807 0.000) 23.807 9.823 ( 0.000 -16.738 0.000) 16.738 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.14 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 3.554 22.497 0.000) 22.776 1.164 ( 8.102 20.263 0.000) 21.823 1.511 ( 2.065 -13.981 0.000) 14.133 1.542 ( 3.668 -16.382 0.000) 16.787 1.772 ( 12.850 9.789 0.000) 16.153 1.820 ( 1.379 1.195 0.000) 1.824 1.877 ( -8.368 11.180 0.000) 13.965 1.958 ( -4.478 0.583 0.000) 4.515 2.056 ( -7.632 -5.910 0.000) 9.653 2.074 ( 1.790 -5.125 0.000) 5.428 2.263 ( 13.200 15.858 0.000) 20.633 2.407 ( 4.054 3.909 0.000) 5.631 2.538 ( -4.229 -8.091 0.000) 9.130 2.637 ( 4.757 -7.602 0.000) 8.967 2.650 ( 0.660 4.265 0.000) 4.316 2.739 ( 0.029 -4.122 0.000) 4.122 2.777 ( -2.429 -3.871 0.000) 4.570 2.788 ( 3.737 -9.063 0.000) 9.803 2.880 ( -1.015 2.522 0.000) 2.718 2.954 ( 2.957 -4.999 0.000) 5.808 3.114 ( -4.264 2.004 0.000) 4.711 3.188 ( -3.225 -4.221 0.000) 5.312 3.384 ( 4.232 4.958 0.000) 6.519 3.492 ( 5.408 -5.177 0.000) 7.486 3.519 ( 10.335 3.759 0.000) 10.997 3.584 ( 10.334 -2.331 0.000) 10.594 3.856 ( 0.234 3.853 0.000) 3.860 3.939 ( 2.150 -3.882 0.000) 4.437 4.025 ( -3.784 11.109 0.000) 11.735 4.183 ( -1.615 -4.506 0.000) 4.786 4.190 ( 0.417 9.394 0.000) 9.404 4.343 ( -0.139 -5.636 0.000) 5.638 4.408 ( -2.403 10.281 0.000) 10.558 4.512 ( 3.703 6.266 0.000) 7.279 4.571 ( 5.859 -1.845 0.000) 6.142 4.592 ( 3.813 -2.384 0.000) 4.497 4.660 ( 7.094 0.879 0.000) 7.149 4.710 ( 13.323 0.426 0.000) 13.330 4.806 ( 1.475 6.457 0.000) 6.623 4.859 ( 4.109 6.118 0.000) 7.369 4.925 ( 0.635 8.244 0.000) 8.268 5.160 ( 3.568 -3.822 0.000) 5.228 5.178 ( 8.532 2.056 0.000) 8.776 5.217 ( 9.881 -1.640 0.000) 10.016 5.624 ( -0.927 16.010 0.000) 16.037 6.123 ( -3.373 -30.898 0.000) 31.081 7.112 ( -14.501 -0.439 0.000) 14.508 7.300 ( -14.174 -17.461 0.000) 22.489 7.801 ( -5.116 -0.478 0.000) 5.138 7.829 ( -3.916 -3.231 0.000) 5.077 7.845 ( -5.423 0.555 0.000) 5.451 7.859 ( -5.464 -0.776 0.000) 5.519 8.020 ( -12.945 2.100 0.000) 13.114 8.073 ( -11.772 -3.671 0.000) 12.331 8.179 ( -10.204 0.938 0.000) 10.247 8.202 ( -10.596 -1.191 0.000) 10.662 8.832 ( 19.387 5.416 0.000) 20.129 8.894 ( 16.824 -0.256 0.000) 16.826 9.450 ( 3.444 22.193 0.000) 22.458 9.825 ( -0.333 -14.418 0.000) 14.422 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.29 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 5.303 15.112 0.000) 16.016 1.328 ( 6.094 14.222 0.000) 15.473 1.554 ( 0.035 -14.992 0.000) 14.992 1.575 ( -1.480 -6.898 0.000) 7.055 1.758 ( -1.847 0.466 0.000) 1.905 1.791 ( -4.942 -0.391 0.000) 4.957 1.820 ( -1.326 -2.672 0.000) 2.983 1.862 ( -9.523 -7.166 0.000) 11.918 2.030 ( 8.837 4.981 0.000) 10.144 2.131 ( 3.642 -3.887 0.000) 5.327 2.439 ( -1.422 -1.081 0.000) 1.787 2.451 ( -4.291 -2.371 0.000) 4.902 2.622 ( 13.145 13.195 0.000) 18.626 2.659 ( 0.468 4.083 0.000) 4.110 2.711 ( 1.623 -0.948 0.000) 1.880 2.726 ( -2.209 -2.543 0.000) 3.368 2.763 ( 6.912 5.478 0.000) 8.820 2.885 ( 2.097 5.361 0.000) 5.757 2.958 ( 8.988 0.273 0.000) 8.992 2.998 ( 1.144 -5.520 0.000) 5.637 3.036 ( -3.018 -0.454 0.000) 3.052 3.199 ( 7.168 -14.794 0.000) 16.439 3.485 ( 4.311 6.134 0.000) 7.497 3.606 ( 4.050 -5.447 0.000) 6.788 3.750 ( 11.265 4.647 0.000) 12.186 3.815 ( 11.054 -2.124 0.000) 11.256 3.848 ( -0.885 5.746 0.000) 5.813 3.974 ( 0.920 -6.237 0.000) 6.305 4.002 ( 0.499 9.410 0.000) 9.423 4.184 ( 1.404 -7.747 0.000) 7.874 4.220 ( 2.575 9.233 0.000) 9.585 4.360 ( -1.594 10.108 0.000) 10.233 4.367 ( 2.536 -5.232 0.000) 5.814 4.500 ( -5.620 6.188 0.000) 8.359 4.554 ( -1.925 -8.692 0.000) 8.902 4.601 ( -3.695 -4.152 0.000) 5.557 4.922 ( 11.985 10.438 0.000) 15.893 4.945 ( 9.258 11.383 0.000) 14.672 4.999 ( 9.443 11.028 0.000) 14.518 5.004 ( 15.489 1.268 0.000) 15.540 5.038 ( 13.759 -0.442 0.000) 13.766 5.256 ( 5.553 -3.948 0.000) 6.813 5.370 ( 8.399 4.003 0.000) 9.304 5.443 ( 10.258 -2.846 0.000) 10.646 5.628 ( 2.597 14.181 0.000) 14.416 6.044 ( -3.388 -22.624 0.000) 22.876 6.692 ( -24.943 3.529 0.000) 25.191 6.888 ( -24.395 -13.783 0.000) 28.020 7.696 ( -8.412 0.697 0.000) 8.441 7.712 ( -3.367 -3.110 0.000) 4.584 7.717 ( -8.179 -1.199 0.000) 8.266 7.757 ( -3.113 -7.734 0.000) 8.337 7.830 ( -6.028 -0.545 0.000) 6.053 7.902 ( -9.346 -4.965 0.000) 10.583 7.902 ( -11.175 -3.198 0.000) 11.624 7.920 ( -15.059 -1.273 0.000) 15.112 9.200 ( 15.750 3.010 0.000) 16.035 9.212 ( 13.924 2.093 0.000) 14.081 9.517 ( 2.358 17.379 0.000) 17.539 9.791 ( -3.300 -9.339 0.000) 9.905 ======================= Grid point 17 (12/48) ======================= q-point: ( 0.43 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 4.775 4.118 0.000) 6.306 1.371 ( -0.397 5.693 0.000) 5.706 1.481 ( -3.676 -9.294 0.000) 9.995 1.521 ( -5.056 -8.708 0.000) 10.069 1.712 ( 0.905 2.723 0.000) 2.870 1.768 ( -0.972 -0.155 0.000) 0.984 1.788 ( -0.525 -1.781 0.000) 1.857 1.797 ( 0.241 -4.871 0.000) 4.877 2.192 ( 7.345 2.698 0.000) 7.825 2.236 ( 6.462 -1.306 0.000) 6.592 2.335 ( -6.479 0.717 0.000) 6.519 2.369 ( -5.700 -2.148 0.000) 6.091 2.676 ( 1.069 0.697 0.000) 1.276 2.676 ( -0.198 -0.073 0.000) 0.211 2.682 ( -1.212 -0.100 0.000) 1.216 2.698 ( -1.048 -1.894 0.000) 2.165 2.933 ( 1.883 4.335 0.000) 4.727 2.953 ( 0.721 6.008 0.000) 6.052 3.005 ( 0.289 -0.092 0.000) 0.304 3.008 ( 0.122 -2.682 0.000) 2.685 3.211 ( 17.400 9.284 0.000) 19.722 3.427 ( 11.058 -9.937 0.000) 14.867 3.481 ( -6.792 6.595 0.000) 9.467 3.591 ( -5.126 -3.933 0.000) 6.461 3.870 ( 3.308 4.649 0.000) 5.706 3.916 ( 1.466 2.790 0.000) 3.151 3.976 ( 3.091 -2.541 0.000) 4.002 3.986 ( 0.600 -5.920 0.000) 5.951 4.065 ( 9.201 9.646 0.000) 13.330 4.254 ( 6.204 -8.363 0.000) 10.413 4.261 ( -2.547 7.309 0.000) 7.740 4.337 ( -5.633 8.647 0.000) 10.320 4.340 ( -0.986 9.281 0.000) 9.334 4.389 ( -3.900 -5.236 0.000) 6.528 4.514 ( -1.574 -7.745 0.000) 7.904 4.525 ( -1.059 -8.386 0.000) 8.453 5.059 ( 3.846 22.780 0.000) 23.102 5.081 ( 2.870 20.049 0.000) 20.254 5.296 ( 10.089 -2.945 0.000) 10.510 5.303 ( 14.185 3.799 0.000) 14.685 5.338 ( 8.432 -5.088 0.000) 9.848 5.381 ( 10.029 -3.158 0.000) 10.514 5.468 ( -0.122 3.131 0.000) 3.133 5.547 ( -1.655 -3.798 0.000) 4.143 5.775 ( 12.744 9.354 0.000) 15.808 6.057 ( 7.161 -14.534 0.000) 16.202 6.169 ( -24.340 6.272 0.000) 25.135 6.383 ( -22.908 -12.212 0.000) 25.959 7.550 ( -4.174 0.598 0.000) 4.217 7.569 ( -4.388 -1.097 0.000) 4.523 7.588 ( -7.907 -0.138 0.000) 7.908 7.607 ( -8.434 -1.588 0.000) 8.582 7.725 ( -0.841 -3.590 0.000) 3.687 7.748 ( -2.493 -2.979 0.000) 3.884 7.779 ( 0.406 -10.126 0.000) 10.134 7.819 ( -3.009 -11.040 0.000) 11.443 9.426 ( 7.742 6.163 0.000) 9.896 9.491 ( 11.756 -0.374 0.000) 11.762 9.525 ( -2.003 11.365 0.000) 11.540 9.684 ( -7.234 -4.368 0.000) 8.450 ======================= Grid point 35 (13/48) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 0.000 0.000 23.801) 23.801 0.562 ( 0.000 0.000 26.853) 26.853 0.897 ( 0.000 0.000 38.189) 38.189 1.620 ( 0.000 0.000 4.484) 4.484 1.679 ( 0.000 0.000 5.830) 5.830 1.771 ( 0.000 0.000 3.823) 3.823 1.791 ( 0.000 0.000 -1.239) 1.239 2.029 ( 0.000 0.000 8.427) 8.427 2.137 ( 0.000 0.000 -8.854) 8.854 2.219 ( 0.000 0.000 0.193) 0.193 2.260 ( 0.000 0.000 -4.657) 4.657 2.302 ( 0.000 0.000 3.121) 3.121 2.528 ( 0.000 0.000 6.463) 6.463 2.652 ( 0.000 0.000 -9.230) 9.230 2.744 ( 0.000 0.000 -3.236) 3.236 2.797 ( 0.000 0.000 -7.370) 7.370 2.864 ( 0.000 0.000 -4.424) 4.424 2.947 ( 0.000 0.000 -8.733) 8.733 3.107 ( 0.000 0.000 -0.330) 0.330 3.130 ( 0.000 0.000 1.398) 1.398 3.154 ( 0.000 0.000 1.864) 1.864 3.186 ( 0.000 0.000 -3.608) 3.608 3.228 ( 0.000 0.000 4.755) 4.755 3.396 ( 0.000 0.000 -0.149) 0.149 3.614 ( 0.000 0.000 2.038) 2.038 3.693 ( 0.000 0.000 -1.468) 1.468 3.703 ( 0.000 0.000 10.782) 10.782 3.826 ( 0.000 0.000 2.299) 2.299 3.895 ( 0.000 0.000 9.904) 9.904 3.902 ( 0.000 0.000 6.226) 6.226 4.100 ( 0.000 0.000 5.904) 5.904 4.137 ( 0.000 0.000 6.420) 6.420 4.269 ( 0.000 0.000 6.028) 6.028 4.284 ( 0.000 0.000 1.990) 1.990 4.415 ( 0.000 0.000 -3.375) 3.375 4.468 ( 0.000 0.000 1.383) 1.383 4.574 ( 0.000 0.000 13.971) 13.971 4.589 ( 0.000 0.000 5.865) 5.865 4.743 ( 0.000 0.000 -1.593) 1.593 4.800 ( 0.000 0.000 -1.628) 1.628 4.959 ( 0.000 0.000 -2.299) 2.299 5.079 ( 0.000 0.000 3.510) 3.510 5.118 ( 0.000 0.000 5.702) 5.702 5.232 ( 0.000 0.000 8.701) 8.701 5.584 ( 0.000 0.000 1.131) 1.131 6.999 ( 0.000 0.000 -24.006) 24.006 7.432 ( 0.000 0.000 -27.264) 27.264 7.768 ( 0.000 0.000 -19.321) 19.321 7.793 ( 0.000 0.000 -12.204) 12.204 7.843 ( 0.000 0.000 -4.986) 4.986 7.917 ( 0.000 0.000 0.487) 0.487 8.025 ( 0.000 0.000 -1.365) 1.365 8.083 ( 0.000 0.000 -8.456) 8.456 8.112 ( 0.000 0.000 -2.241) 2.241 8.311 ( 0.000 0.000 14.819) 14.819 8.381 ( 0.000 0.000 -0.666) 0.666 8.486 ( 0.000 0.000 0.612) 0.612 8.693 ( 0.000 0.000 18.577) 18.577 8.733 ( 0.000 0.000 17.147) 17.147 10.051 ( 0.000 0.000 -4.326) 4.326 ======================= Grid point 36 (14/48) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 14.926 0.000 14.298) 20.669 0.795 ( 19.174 0.000 17.339) 25.851 1.209 ( 18.570 0.000 17.250) 25.346 1.593 ( -1.930 0.000 4.016) 4.456 1.701 ( 9.082 0.000 4.611) 10.186 1.830 ( 2.910 0.000 2.983) 4.167 1.854 ( 6.329 0.000 10.297) 12.086 2.022 ( -0.009 0.000 8.060) 8.060 2.090 ( -2.985 0.000 -9.537) 9.993 2.245 ( -4.773 0.000 -8.722) 9.942 2.360 ( 7.144 0.000 -1.516) 7.303 2.427 ( 10.316 0.000 0.898) 10.355 2.552 ( 2.551 0.000 6.080) 6.593 2.555 ( -8.580 0.000 3.955) 9.448 2.677 ( 1.291 0.000 -9.451) 9.539 2.712 ( -3.354 0.000 -2.612) 4.251 2.794 ( -6.862 0.000 -4.162) 8.026 2.858 ( -6.099 0.000 -6.925) 9.228 2.986 ( -6.824 0.000 -1.869) 7.075 3.131 ( 2.409 0.000 -1.045) 2.626 3.209 ( -0.599 0.000 -1.895) 1.988 3.219 ( -0.222 0.000 5.190) 5.195 3.326 ( -0.045 0.000 0.404) 0.407 3.467 ( 8.474 0.000 -4.516) 9.603 3.656 ( 2.304 0.000 3.865) 4.500 3.715 ( 1.394 0.000 9.377) 9.480 3.749 ( 3.919 0.000 -2.528) 4.663 3.838 ( 2.135 0.000 -3.072) 3.742 3.913 ( 1.810 0.000 6.939) 7.171 3.997 ( 7.945 0.000 9.774) 12.596 4.099 ( 0.091 0.000 6.620) 6.621 4.142 ( 3.150 0.000 5.326) 6.188 4.288 ( 2.657 0.000 -1.102) 2.876 4.297 ( 1.053 0.000 3.669) 3.817 4.426 ( -1.173 0.000 -1.590) 1.976 4.488 ( -0.960 0.000 0.525) 1.094 4.560 ( 5.612 0.000 -3.666) 6.704 4.661 ( -1.030 0.000 -0.541) 1.163 4.787 ( -1.007 0.000 -2.230) 2.447 4.908 ( -3.567 0.000 -2.600) 4.414 4.924 ( 20.324 0.000 20.360) 28.768 5.058 ( 0.664 0.000 0.314) 0.735 5.208 ( 5.689 0.000 4.719) 7.391 5.334 ( 8.747 0.000 6.731) 11.037 5.552 ( 0.748 0.000 6.833) 6.874 6.773 ( -16.855 0.000 -15.990) 23.233 7.086 ( -25.440 0.000 -22.049) 33.666 7.445 ( -22.649 0.000 -21.990) 31.568 7.851 ( 0.711 0.000 -1.716) 1.858 7.920 ( 0.748 0.000 -1.351) 1.544 7.924 ( 0.658 0.000 0.255) 0.705 8.011 ( -0.884 0.000 -0.253) 0.919 8.275 ( 6.248 0.000 2.421) 6.701 8.291 ( 7.503 0.000 -2.274) 7.840 8.398 ( -0.948 0.000 2.026) 2.237 8.399 ( 6.461 0.000 11.145) 12.882 8.494 ( 0.643 0.000 -2.427) 2.511 8.630 ( 1.321 0.000 6.959) 7.084 8.736 ( 3.782 0.000 4.260) 5.697 9.922 ( -8.637 0.000 -6.339) 10.714 ======================= Grid point 37 (15/48) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 13.700 0.000 5.316) 14.695 1.233 ( 22.076 0.000 8.389) 23.617 1.382 ( 4.665 0.000 -5.805) 7.447 1.695 ( 7.643 0.000 5.176) 9.231 1.893 ( 3.819 0.000 8.463) 9.285 1.898 ( -10.393 0.000 -3.551) 10.983 1.944 ( -1.090 0.000 0.971) 1.460 2.016 ( -1.621 0.000 6.895) 7.083 2.050 ( 5.530 0.000 -6.602) 8.612 2.133 ( 5.452 0.000 2.653) 6.063 2.409 ( 5.174 0.000 5.456) 7.519 2.530 ( -5.946 0.000 4.979) 7.755 2.560 ( -1.051 0.000 1.148) 1.556 2.631 ( -0.481 0.000 -1.216) 1.308 2.675 ( 6.016 0.000 -3.445) 6.932 2.696 ( -0.673 0.000 -3.366) 3.432 2.736 ( 6.280 0.000 2.096) 6.621 2.775 ( 0.883 0.000 -5.417) 5.489 2.855 ( -4.387 0.000 0.118) 4.389 3.088 ( -6.464 0.000 2.454) 6.915 3.146 ( -1.940 0.000 3.905) 4.361 3.254 ( 4.754 0.000 -3.157) 5.707 3.484 ( 11.689 0.000 -2.293) 11.911 3.561 ( 1.642 0.000 -4.995) 5.258 3.715 ( -3.296 0.000 4.549) 5.618 3.723 ( 4.999 0.000 0.100) 5.000 3.840 ( 6.204 0.000 -3.016) 6.899 3.892 ( 1.974 0.000 -3.897) 4.368 3.973 ( 3.728 0.000 7.397) 8.283 4.096 ( -1.035 0.000 5.482) 5.579 4.098 ( 3.207 0.000 4.767) 5.745 4.202 ( -1.252 0.000 6.709) 6.824 4.329 ( 2.576 0.000 -0.084) 2.578 4.372 ( 3.695 0.000 -6.228) 7.242 4.423 ( 1.561 0.000 -6.421) 6.608 4.507 ( 3.630 0.000 2.945) 4.675 4.611 ( -1.336 0.000 -4.230) 4.436 4.687 ( 1.816 0.000 -3.463) 3.910 4.803 ( 1.119 0.000 -0.690) 1.315 4.867 ( 4.341 0.000 -12.393) 13.131 5.128 ( 6.160 0.000 -3.887) 7.284 5.271 ( 0.084 0.000 -3.521) 3.522 5.364 ( 16.393 0.000 17.659) 24.095 5.496 ( 3.710 0.000 -2.857) 4.683 5.673 ( 11.678 0.000 14.464) 18.590 6.480 ( -8.269 0.000 -0.589) 8.290 6.578 ( -21.226 0.000 -9.660) 23.321 7.012 ( -17.627 0.000 -9.798) 20.167 7.762 ( -7.598 0.000 5.775) 9.544 7.835 ( -7.486 0.000 5.958) 9.568 7.937 ( 0.452 0.000 0.501) 0.674 7.980 ( -3.025 0.000 2.033) 3.644 8.120 ( -18.232 0.000 15.648) 24.026 8.127 ( -14.234 0.000 13.410) 19.556 8.395 ( 1.124 0.000 0.159) 1.136 8.453 ( -1.749 0.000 -0.713) 1.889 8.662 ( 14.923 0.000 -1.357) 14.984 8.893 ( 8.070 0.000 -9.815) 12.706 8.915 ( 17.956 0.000 -14.373) 23.000 9.743 ( -9.197 0.000 -12.404) 15.441 ======================= Grid point 38 (16/48) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 12.581 0.000 -1.496) 12.669 1.501 ( -2.548 0.000 -7.347) 7.777 1.614 ( -3.564 0.000 -6.773) 7.654 1.650 ( 17.545 0.000 4.507) 18.114 1.783 ( -10.082 0.000 -7.402) 12.507 1.869 ( 8.765 0.000 3.946) 9.613 1.910 ( -7.694 0.000 5.808) 9.640 2.032 ( 8.839 0.000 8.404) 12.196 2.047 ( -7.310 0.000 2.856) 7.848 2.285 ( -14.399 0.000 3.931) 14.926 2.292 ( 9.623 0.000 4.230) 10.511 2.468 ( -6.811 0.000 2.648) 7.308 2.572 ( 4.899 0.000 -4.081) 6.376 2.659 ( -4.082 0.000 -2.941) 5.032 2.665 ( 1.603 0.000 -0.979) 1.878 2.686 ( -0.801 0.000 -4.670) 4.738 2.887 ( 5.493 0.000 0.108) 5.494 2.902 ( 6.640 0.000 6.489) 9.284 2.948 ( 8.320 0.000 10.684) 13.542 2.982 ( -4.352 0.000 3.012) 5.292 3.127 ( 5.506 0.000 2.060) 5.879 3.320 ( -2.354 0.000 0.116) 2.357 3.561 ( -1.084 0.000 -3.721) 3.875 3.590 ( -6.105 0.000 -1.745) 6.349 3.746 ( 12.059 0.000 -1.396) 12.140 3.849 ( 6.590 0.000 -0.461) 6.607 3.891 ( -2.085 0.000 -2.002) 2.890 3.968 ( 5.170 0.000 -2.094) 5.578 4.019 ( -7.180 0.000 3.192) 7.857 4.025 ( 0.100 0.000 5.323) 5.324 4.149 ( 1.540 0.000 4.535) 4.789 4.165 ( -0.863 0.000 2.292) 2.449 4.397 ( 0.706 0.000 -2.040) 2.159 4.404 ( 4.683 0.000 -3.781) 6.018 4.426 ( -1.952 0.000 -3.179) 3.731 4.502 ( -3.998 0.000 -2.619) 4.779 4.723 ( 2.506 0.000 1.842) 3.110 4.765 ( 15.645 0.000 -21.945) 26.951 4.770 ( -2.055 0.000 2.112) 2.947 5.079 ( 13.127 0.000 -21.789) 25.438 5.109 ( -14.793 0.000 -21.023) 25.706 5.299 ( 9.841 0.000 -6.181) 11.621 5.379 ( -13.904 0.000 -21.014) 25.198 5.479 ( -5.111 0.000 -0.664) 5.154 5.999 ( 17.623 0.000 21.503) 27.802 6.283 ( -10.285 0.000 14.719) 17.957 6.537 ( 11.471 0.000 21.757) 24.596 6.757 ( -9.094 0.000 13.325) 16.132 7.628 ( -2.845 0.000 7.659) 8.170 7.692 ( -4.057 0.000 8.055) 9.019 7.740 ( -13.495 0.000 12.625) 18.480 7.769 ( -12.474 0.000 11.380) 16.885 7.962 ( 1.104 0.000 0.378) 1.167 7.990 ( -1.802 0.000 0.640) 1.912 8.412 ( 0.695 0.000 0.159) 0.713 8.427 ( -0.898 0.000 -0.158) 0.911 8.909 ( 8.400 0.000 -7.328) 11.147 8.989 ( 0.656 0.000 -9.993) 10.014 9.258 ( 15.181 0.000 -15.618) 21.780 9.532 ( -11.700 0.000 -15.018) 19.038 ======================= Grid point 42 (17/48) ======================= q-point: ( 0.00 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 0.000 14.176 10.345) 17.549 0.770 ( 0.000 19.292 15.525) 24.763 1.360 ( 0.000 28.248 27.900) 39.703 1.674 ( 0.000 8.267 0.316) 8.273 1.693 ( 0.000 -9.576 -3.443) 10.176 1.739 ( 0.000 -2.889 7.473) 8.011 1.783 ( 0.000 9.247 4.401) 10.240 1.986 ( 0.000 -2.288 5.808) 6.242 2.166 ( 0.000 -0.684 -3.823) 3.884 2.207 ( 0.000 -8.377 0.490) 8.391 2.210 ( 0.000 -1.635 1.652) 2.324 2.232 ( 0.000 -0.107 -3.377) 3.379 2.548 ( 0.000 1.617 1.948) 2.532 2.630 ( 0.000 -1.592 -9.509) 9.642 2.731 ( 0.000 -0.973 -2.689) 2.860 2.814 ( 0.000 -5.095 -5.704) 7.649 2.864 ( 0.000 2.919 -6.846) 7.442 2.894 ( 0.000 -4.296 -3.839) 5.762 2.961 ( 0.000 -7.599 4.311) 8.737 3.067 ( 0.000 -8.715 0.160) 8.716 3.084 ( 0.000 -8.766 0.142) 8.767 3.144 ( 0.000 2.681 -2.129) 3.423 3.372 ( 0.000 10.760 -1.000) 10.806 3.400 ( 0.000 3.166 6.459) 7.193 3.582 ( 0.000 -8.652 8.966) 12.460 3.638 ( 0.000 0.094 8.607) 8.607 3.798 ( 0.000 7.125 -0.470) 7.141 3.882 ( 0.000 0.145 4.586) 4.589 3.943 ( 0.000 5.220 5.264) 7.413 4.067 ( 0.000 17.884 -1.828) 17.977 4.118 ( 0.000 -0.558 5.732) 5.759 4.259 ( 0.000 8.949 6.056) 10.805 4.304 ( 0.000 6.382 -0.611) 6.411 4.362 ( 0.000 3.381 9.147) 9.752 4.383 ( 0.000 -1.352 -1.357) 1.916 4.574 ( 0.000 -1.239 6.130) 6.254 4.622 ( 0.000 10.122 -0.602) 10.140 4.664 ( 0.000 7.339 12.390) 14.400 4.736 ( 0.000 -1.679 -2.887) 3.340 4.786 ( 0.000 -0.459 1.505) 1.574 4.943 ( 0.000 -1.180 -1.446) 1.866 5.122 ( 0.000 3.584 3.518) 5.022 5.131 ( 0.000 1.229 6.195) 6.316 5.223 ( 0.000 -0.815 8.510) 8.549 5.543 ( 0.000 -0.893 3.843) 3.945 6.729 ( 0.000 -24.984 -14.490) 28.882 7.285 ( 0.000 -10.936 -18.622) 21.596 7.661 ( 0.000 -12.603 -21.934) 25.297 7.791 ( 0.000 0.508 -5.195) 5.220 7.838 ( 0.000 -0.490 -4.986) 5.010 7.906 ( 0.000 -5.079 -1.802) 5.389 7.959 ( 0.000 -5.828 0.782) 5.881 7.985 ( 0.000 0.457 -4.557) 4.580 8.096 ( 0.000 -1.234 -8.625) 8.713 8.180 ( 0.000 -1.515 -9.980) 10.095 8.237 ( 0.000 -7.362 -4.635) 8.699 8.725 ( 0.000 5.812 20.785) 21.582 8.836 ( 0.000 5.683 15.546) 16.552 8.959 ( 0.000 25.717 6.425) 26.507 10.031 ( 0.000 -4.926 -4.285) 6.529 ======================= Grid point 43 (18/48) ======================= q-point: ( 0.14 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 13.840 7.118 7.572) 17.307 0.883 ( 10.966 16.855 11.006) 22.923 1.560 ( 5.047 17.273 10.124) 20.648 1.686 ( 9.412 3.636 3.862) 10.804 1.711 ( 0.715 6.135 2.343) 6.605 1.754 ( 4.491 -3.938 -1.935) 6.278 1.855 ( 6.899 -0.224 12.726) 14.477 1.977 ( 0.363 -0.329 8.566) 8.580 2.086 ( -4.238 -1.851 -4.437) 6.408 2.190 ( -3.712 -4.480 -4.371) 7.277 2.273 ( 2.758 -8.463 -0.680) 8.927 2.383 ( 9.211 -0.118 0.971) 9.263 2.560 ( 0.443 1.634 2.160) 2.744 2.644 ( 0.076 1.197 0.279) 1.231 2.661 ( -1.248 -0.632 -8.405) 8.520 2.703 ( -6.508 -1.791 -2.471) 7.188 2.748 ( -3.940 -2.764 -4.052) 6.292 2.853 ( -3.445 -1.598 -3.409) 5.103 2.933 ( -4.335 -1.124 0.359) 4.492 3.068 ( 1.668 -7.507 -0.719) 7.723 3.185 ( 0.998 -1.867 2.587) 3.343 3.214 ( 4.279 -0.189 -2.817) 5.126 3.378 ( 2.674 4.878 -1.505) 5.763 3.447 ( 5.116 -4.060 5.140) 8.311 3.640 ( 3.368 -3.523 5.027) 7.003 3.702 ( 5.699 2.263 6.358) 8.833 3.776 ( -1.604 7.139 -1.557) 7.481 3.877 ( -0.002 0.839 3.321) 3.425 3.999 ( 4.506 6.108 5.725) 9.507 4.099 ( 4.791 2.586 3.200) 6.315 4.134 ( 0.436 8.144 0.885) 8.203 4.276 ( 0.281 0.132 2.567) 2.586 4.286 ( 0.759 12.770 3.971) 13.395 4.357 ( 1.350 5.263 -1.229) 5.571 4.445 ( 3.154 -0.691 -0.058) 3.230 4.529 ( 0.035 -0.464 2.365) 2.411 4.631 ( -0.815 8.275 -3.753) 9.122 4.720 ( -0.900 0.612 -1.345) 1.730 4.762 ( 2.593 4.486 1.756) 5.471 4.889 ( -1.253 -0.963 -1.731) 2.344 4.973 ( 16.607 4.019 18.031) 24.841 5.114 ( 1.522 4.469 1.058) 4.838 5.216 ( 5.476 0.859 4.490) 7.133 5.322 ( 8.503 -1.161 6.576) 10.812 5.552 ( 2.190 0.841 6.891) 7.279 6.590 ( -11.267 -18.141 -10.923) 23.987 7.019 ( -21.962 -5.611 -19.160) 29.680 7.374 ( -21.259 -7.858 -20.496) 30.558 7.833 ( 1.190 -5.969 -2.116) 6.444 7.857 ( -2.520 -4.167 -1.657) 5.144 7.878 ( 0.779 -4.094 -1.820) 4.548 7.929 ( -1.459 -0.717 -1.384) 2.135 7.964 ( 0.636 -14.653 3.217) 15.016 8.140 ( 0.038 -14.422 -1.287) 14.479 8.302 ( 1.141 -0.496 0.448) 1.322 8.341 ( 2.991 -1.080 -0.196) 3.186 8.713 ( 4.182 7.402 6.536) 10.723 8.856 ( 4.007 6.603 4.350) 8.865 8.985 ( 3.037 25.765 3.579) 26.189 9.935 ( -7.557 -1.838 -6.519) 10.148 ======================= Grid point 44 (19/48) ======================= q-point: ( 0.29 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 13.969 -0.533 2.404) 14.184 1.136 ( 12.007 9.765 5.595) 16.456 1.527 ( 1.169 4.252 -2.082) 4.877 1.737 ( 0.075 -5.183 0.123) 5.185 1.810 ( -2.668 -1.237 -2.687) 3.983 1.917 ( -5.981 -1.795 2.390) 6.686 1.946 ( 5.677 -1.208 0.403) 5.818 1.984 ( -3.281 -2.816 8.027) 9.117 2.021 ( 4.128 -0.608 0.966) 4.283 2.137 ( 2.308 0.325 1.714) 2.893 2.377 ( 9.980 3.417 4.962) 11.657 2.496 ( -0.561 -4.238 -0.931) 4.376 2.544 ( -5.576 -3.437 3.195) 7.288 2.608 ( 3.989 2.588 3.253) 5.761 2.662 ( -0.271 -0.800 -3.413) 3.516 2.698 ( 3.435 -0.297 -4.657) 5.794 2.782 ( 4.691 -0.530 -0.069) 4.721 2.814 ( 2.146 3.778 -0.683) 4.398 2.877 ( 1.359 4.767 0.946) 5.047 3.073 ( -1.541 -3.263 0.065) 3.609 3.147 ( -3.770 -0.566 5.635) 6.804 3.297 ( 5.171 4.198 -4.761) 8.187 3.499 ( 6.940 -5.180 -1.483) 8.786 3.579 ( 8.400 2.732 -0.888) 8.877 3.704 ( 2.086 0.638 1.427) 2.606 3.747 ( -0.753 3.609 -0.862) 3.786 3.834 ( 5.725 0.123 -0.794) 5.781 3.878 ( 1.084 1.388 1.374) 2.233 4.083 ( 2.796 5.636 5.587) 8.414 4.116 ( 0.272 -1.411 -0.806) 1.648 4.210 ( 1.661 7.102 2.370) 7.669 4.284 ( -1.618 11.044 5.264) 12.341 4.297 ( 1.132 -0.148 0.514) 1.252 4.428 ( 5.238 2.785 -5.238) 7.914 4.487 ( 2.654 1.849 -3.583) 4.827 4.600 ( -0.744 8.658 -4.826) 9.940 4.607 ( 4.255 1.698 -0.853) 4.660 4.693 ( -0.411 0.897 -2.270) 2.475 4.789 ( -2.371 -0.239 2.221) 3.257 4.886 ( 5.819 5.850 -11.485) 14.141 5.190 ( 5.873 5.119 -2.617) 8.219 5.290 ( 0.419 1.580 -3.885) 4.215 5.370 ( 15.457 0.314 16.440) 22.568 5.481 ( 3.888 -1.416 -2.119) 4.648 5.683 ( 11.491 1.309 14.425) 18.489 6.390 ( -4.909 -9.388 1.150) 10.656 6.551 ( -20.364 -2.102 -9.773) 22.685 6.953 ( -17.431 -6.310 -9.683) 20.914 7.755 ( -7.113 -1.593 4.980) 8.828 7.807 ( -5.938 -4.702 4.832) 8.985 7.842 ( -1.379 -7.001 -0.241) 7.139 7.875 ( -2.317 -5.863 1.247) 6.427 8.040 ( 3.728 -19.778 -0.576) 20.134 8.062 ( -10.855 -8.622 8.761) 16.399 8.149 ( -15.701 0.231 14.337) 21.263 8.208 ( -4.349 -9.482 4.826) 11.494 8.974 ( 15.998 5.722 -12.810) 21.278 9.009 ( 8.983 8.416 -8.714) 15.082 9.080 ( 5.584 20.877 -2.617) 21.769 9.766 ( -8.937 0.418 -11.202) 14.336 ======================= Grid point 45 (20/48) ======================= q-point: ( 0.43 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 8.372 1.123 -2.637) 8.849 1.364 ( 6.758 -4.325 -0.530) 8.041 1.571 ( -5.714 -2.961 -5.246) 8.303 1.669 ( 9.391 -2.073 -0.198) 9.619 1.698 ( -11.014 -4.927 -1.727) 12.189 1.844 ( -2.162 -2.125 2.727) 4.078 1.908 ( -1.294 -1.710 5.536) 5.937 1.975 ( -3.711 -5.043 5.086) 8.067 2.130 ( 8.955 4.485 3.392) 10.574 2.269 ( 8.571 -1.998 3.408) 9.437 2.331 ( -9.443 -0.151 0.723) 9.472 2.425 ( -6.009 -3.577 1.576) 7.169 2.543 ( 2.001 1.591 -3.239) 4.126 2.596 ( -3.202 0.395 -6.053) 6.860 2.706 ( 2.994 0.283 1.454) 3.340 2.744 ( -0.698 1.127 0.255) 1.350 2.900 ( 5.260 1.544 3.774) 6.655 2.948 ( 4.366 3.594 -0.102) 5.656 2.990 ( 1.695 4.594 9.606) 10.782 3.030 ( -1.660 1.756 2.727) 3.643 3.136 ( 12.144 2.092 2.089) 12.499 3.376 ( -1.680 5.394 -0.002) 5.649 3.559 ( -0.257 -1.131 -0.291) 1.196 3.600 ( -6.138 1.389 -2.926) 6.940 3.816 ( 4.168 -1.457 0.047) 4.416 3.840 ( 13.379 2.752 -3.628) 14.133 3.868 ( 0.236 0.634 -0.002) 0.676 3.982 ( 6.211 0.144 -2.258) 6.610 4.053 ( -4.702 -1.153 -1.901) 5.201 4.136 ( -7.912 7.525 1.117) 10.977 4.183 ( 2.342 5.849 3.066) 7.007 4.226 ( -1.314 7.374 5.503) 9.295 4.360 ( 4.340 -3.568 -2.291) 6.068 4.454 ( -3.659 -2.914 -2.834) 5.470 4.534 ( 2.840 11.372 -3.643) 12.274 4.585 ( -1.871 12.899 -2.206) 13.220 4.698 ( 2.995 0.311 1.701) 3.458 4.737 ( -0.920 -1.321 1.265) 2.047 4.818 ( 13.202 5.002 -17.964) 22.848 5.066 ( 9.961 -0.362 -20.906) 23.161 5.145 ( -11.972 3.081 -19.894) 23.422 5.345 ( 6.898 3.323 -6.271) 9.897 5.363 ( -11.818 -0.950 -19.197) 22.563 5.496 ( -3.788 1.297 0.495) 4.034 5.996 ( 16.589 -0.015 20.431) 26.318 6.263 ( -9.945 -1.534 12.898) 16.359 6.482 ( 11.595 -6.006 20.450) 24.264 6.700 ( -9.050 -6.205 12.238) 16.437 7.630 ( -2.591 -0.007 7.464) 7.901 7.684 ( -3.532 -0.823 8.008) 8.791 7.730 ( -11.136 -1.310 10.661) 15.472 7.749 ( -9.360 -2.130 9.032) 13.181 7.888 ( -1.277 -8.006 1.760) 8.296 7.901 ( -3.493 -4.509 4.157) 7.058 8.116 ( 2.614 -20.752 -0.625) 20.925 8.160 ( -1.826 -18.392 0.418) 18.487 9.143 ( 4.037 11.139 -9.471) 15.168 9.161 ( 2.249 15.003 -7.346) 16.855 9.303 ( 14.256 3.511 -14.683) 20.764 9.563 ( -11.150 1.899 -13.911) 17.929 ======================= Grid point 49 (21/48) ======================= q-point: ( 0.00 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.000 21.258 -3.472) 21.539 1.177 ( 0.000 17.289 6.534) 18.483 1.425 ( 0.000 -14.354 -3.344) 14.738 1.548 ( 0.000 -10.293 2.494) 10.591 1.783 ( 0.000 10.319 9.985) 14.359 1.953 ( 0.000 -0.333 6.704) 6.712 1.969 ( 0.000 0.460 -1.243) 1.326 1.982 ( 0.000 0.900 3.252) 3.374 2.074 ( 0.000 -0.431 -0.570) 0.714 2.145 ( 0.000 17.806 7.370) 19.271 2.171 ( 0.000 -0.564 2.563) 2.624 2.333 ( 0.000 8.911 -0.631) 8.933 2.569 ( 0.000 -7.721 -5.728) 9.614 2.588 ( 0.000 2.325 -4.503) 5.068 2.622 ( 0.000 -17.550 2.219) 17.690 2.666 ( 0.000 -8.086 -2.561) 8.482 2.735 ( 0.000 -1.824 -2.051) 2.745 2.769 ( 0.000 -4.944 0.421) 4.962 2.908 ( 0.000 0.022 0.660) 0.660 2.938 ( 0.000 -3.451 0.427) 3.478 3.090 ( 0.000 5.877 -4.515) 7.411 3.175 ( 0.000 -1.090 -3.323) 3.497 3.419 ( 0.000 0.541 6.098) 6.122 3.442 ( 0.000 -3.696 6.264) 7.273 3.544 ( 0.000 3.936 8.120) 9.023 3.609 ( 0.000 -2.680 11.204) 11.520 3.909 ( 0.000 2.343 4.541) 5.110 3.939 ( 0.000 1.863 2.358) 3.005 4.070 ( 0.000 9.363 -2.045) 9.584 4.175 ( 0.000 5.988 -1.964) 6.302 4.227 ( 0.000 -3.584 -0.996) 3.720 4.286 ( 0.000 -3.832 -4.891) 6.213 4.368 ( 0.000 6.288 -2.426) 6.740 4.410 ( 0.000 1.339 6.810) 6.940 4.555 ( 0.000 0.520 5.128) 5.155 4.638 ( 0.000 -5.838 -0.799) 5.892 4.676 ( 0.000 12.311 12.295) 17.399 4.779 ( 0.000 -0.122 14.900) 14.900 4.792 ( 0.000 3.804 -2.606) 4.611 4.819 ( 0.000 3.921 -0.082) 3.922 4.984 ( 0.000 10.467 6.759) 12.459 5.162 ( 0.000 1.713 7.159) 7.361 5.164 ( 0.000 -1.662 4.973) 5.243 5.203 ( 0.000 -1.748 7.518) 7.719 5.646 ( 0.000 13.579 0.945) 13.612 6.123 ( 0.000 -30.687 -3.279) 30.861 7.131 ( 0.000 -1.081 -12.658) 12.704 7.311 ( 0.000 -17.354 -13.092) 21.738 7.807 ( 0.000 1.036 -5.401) 5.499 7.826 ( 0.000 -0.657 -5.212) 5.253 7.849 ( 0.000 -1.126 -5.476) 5.590 7.857 ( 0.000 -2.293 -3.840) 4.473 8.031 ( 0.000 1.511 -13.167) 13.253 8.058 ( 0.000 -1.588 -11.577) 11.686 8.167 ( 0.000 -0.226 -11.320) 11.323 8.171 ( 0.000 -0.810 -11.050) 11.080 8.839 ( 0.000 4.857 19.121) 19.729 8.894 ( 0.000 -0.157 16.714) 16.715 9.455 ( 0.000 22.027 3.593) 22.318 9.829 ( 0.000 -14.578 -0.169) 14.579 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.14 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 5.922 18.947 -2.875) 20.057 1.267 ( 7.641 18.207 6.429) 20.766 1.441 ( 1.508 -14.994 -3.891) 15.564 1.615 ( 5.775 -11.228 2.392) 12.851 1.819 ( -3.232 7.819 2.771) 8.903 1.894 ( -0.608 1.949 6.802) 7.101 1.927 ( -2.785 2.596 -1.599) 4.129 1.981 ( 0.135 -2.597 4.339) 5.059 2.000 ( -5.085 -2.344 1.066) 5.700 2.125 ( -2.608 -5.573 1.522) 6.338 2.336 ( 15.206 19.793 8.537) 26.379 2.409 ( 3.772 3.401 -0.864) 5.152 2.540 ( -4.192 -8.397 -0.540) 9.401 2.598 ( 1.390 1.262 -5.070) 5.406 2.616 ( 1.842 -2.691 -3.691) 4.925 2.659 ( -0.096 -4.723 -4.167) 6.299 2.731 ( -0.632 0.452 0.076) 0.780 2.793 ( 4.171 -4.982 0.547) 6.520 2.894 ( -0.148 -1.949 0.408) 1.996 2.947 ( 1.491 -5.084 0.872) 5.369 3.146 ( 2.411 2.037 1.519) 3.502 3.216 ( 2.875 -2.190 0.479) 3.646 3.348 ( -1.642 1.708 2.893) 3.739 3.437 ( 1.254 -4.733 0.516) 4.924 3.639 ( 7.293 4.000 5.689) 10.077 3.705 ( 5.535 -1.877 7.388) 9.420 3.920 ( 0.029 4.081 4.385) 5.990 3.998 ( 1.990 8.984 -0.083) 9.202 4.011 ( -1.339 -1.439 2.460) 3.149 4.174 ( 1.908 1.675 1.777) 3.099 4.192 ( -3.063 0.426 -1.787) 3.571 4.323 ( 1.716 -5.405 -1.709) 5.923 4.366 ( 0.209 6.262 -2.017) 6.582 4.410 ( 2.950 1.762 -2.697) 4.368 4.514 ( -0.880 1.229 1.049) 1.840 4.612 ( -1.128 -6.184 -1.496) 6.461 4.687 ( -2.206 7.980 0.267) 8.283 4.765 ( -1.814 0.441 0.119) 1.871 4.914 ( 6.566 12.424 4.196) 14.665 4.984 ( 12.299 6.204 11.440) 17.906 5.063 ( 11.117 5.003 14.879) 19.235 5.178 ( 2.486 -0.390 2.865) 3.813 5.245 ( 5.572 1.975 4.571) 7.473 5.290 ( 7.735 -1.983 6.219) 10.121 5.658 ( 1.788 12.704 3.548) 13.311 6.098 ( -2.040 -27.129 -1.971) 27.276 6.943 ( -17.023 0.967 -15.304) 22.912 7.121 ( -16.844 -14.652 -15.847) 27.377 7.712 ( -4.913 -2.701 -4.900) 7.446 7.732 ( -4.940 -4.626 -5.066) 8.454 7.838 ( -5.626 -0.337 -5.509) 7.881 7.868 ( -2.043 -1.709 -1.441) 3.028 7.916 ( -1.639 -0.693 -2.362) 2.958 7.927 ( -5.048 -4.160 -5.298) 8.418 8.304 ( 1.281 0.567 0.583) 1.517 8.321 ( 2.001 -0.984 0.344) 2.256 8.859 ( 5.182 5.877 5.765) 9.728 8.924 ( 4.920 -0.102 4.998) 7.015 9.460 ( 0.424 20.357 0.654) 20.372 9.793 ( -3.359 -12.113 -3.099) 12.947 ======================= Grid point 51 (23/48) ======================= q-point: ( 0.29 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 6.949 12.528 -1.593) 14.415 1.405 ( 2.503 11.329 3.980) 12.266 1.481 ( 3.558 -8.049 -3.287) 9.394 1.640 ( -6.940 -0.628 2.179) 7.301 1.752 ( 1.785 -6.036 1.516) 6.475 1.813 ( -5.161 -7.964 -1.224) 9.569 1.880 ( -3.982 0.339 3.282) 5.171 1.920 ( -2.213 -2.800 5.351) 6.432 2.050 ( 5.406 2.644 4.197) 7.337 2.106 ( 2.296 -2.558 -0.517) 3.476 2.429 ( -2.752 -1.459 -2.149) 3.784 2.439 ( -4.205 -2.056 -0.537) 4.711 2.582 ( 2.457 3.856 -3.409) 5.704 2.621 ( 1.229 -1.479 -3.403) 3.909 2.680 ( 0.917 2.752 1.532) 3.281 2.732 ( 1.055 -2.484 0.164) 2.703 2.773 ( 14.752 9.954 1.891) 17.896 2.915 ( 8.136 4.502 1.547) 9.426 2.959 ( 5.833 -2.955 -0.113) 6.540 2.991 ( 2.856 0.218 1.278) 3.137 3.134 ( -2.790 1.079 6.934) 7.552 3.288 ( 5.621 -12.286 5.582) 14.619 3.408 ( 6.611 6.408 -5.417) 10.682 3.539 ( 7.316 -5.848 -3.847) 10.125 3.772 ( 4.948 4.186 2.362) 6.898 3.821 ( 4.744 -0.689 2.141) 5.250 3.881 ( -2.242 5.597 0.732) 6.074 3.948 ( -1.713 3.525 -2.488) 4.642 4.046 ( -0.653 -1.427 0.803) 1.762 4.141 ( -1.080 -4.184 -3.943) 5.850 4.268 ( 5.325 4.751 5.296) 8.887 4.366 ( 0.516 4.613 -0.829) 4.716 4.386 ( 3.147 -2.775 1.610) 4.494 4.466 ( -0.144 1.507 -3.281) 3.614 4.524 ( -0.726 -0.441 -0.723) 1.115 4.621 ( 0.828 -4.628 -1.248) 4.865 4.652 ( 2.705 5.172 -9.790) 11.398 4.730 ( 1.522 -2.478 -7.281) 7.840 5.005 ( 3.960 20.685 1.418) 21.108 5.196 ( 5.621 16.939 5.521) 18.682 5.253 ( 4.589 -2.375 0.156) 5.169 5.335 ( 2.283 3.745 -4.413) 6.222 5.358 ( 12.194 -2.061 11.684) 17.013 5.437 ( 4.041 -3.541 -0.009) 5.373 5.766 ( 9.775 9.030 12.422) 18.204 6.088 ( 3.172 -19.164 5.933) 20.311 6.545 ( -18.551 3.686 -10.181) 21.480 6.742 ( -17.138 -13.362 -9.728) 23.809 7.645 ( -1.664 -5.522 -1.291) 5.910 7.654 ( -2.802 -5.765 -1.292) 6.539 7.752 ( -2.803 -2.580 -2.057) 4.330 7.810 ( -2.778 -6.702 0.066) 7.256 7.825 ( -5.901 -1.534 2.994) 6.792 7.842 ( -5.195 -2.948 3.246) 6.799 8.148 ( -13.985 -0.175 14.123) 19.877 8.152 ( -15.084 -0.277 14.995) 21.271 9.082 ( 13.802 3.938 -10.733) 17.922 9.108 ( 11.116 1.679 -9.139) 14.488 9.464 ( -0.314 15.722 -4.871) 16.463 9.701 ( -5.562 -7.387 -8.150) 12.326 ======================= Grid point 52 (24/48) ======================= q-point: ( 0.43 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 5.101 5.801 -0.429) 7.737 1.383 ( -1.836 3.238 -0.662) 3.781 1.494 ( -2.188 -4.930 2.039) 5.766 1.545 ( -4.986 -7.630 2.079) 9.349 1.701 ( 3.322 4.494 -1.019) 5.681 1.814 ( -4.927 0.590 1.235) 5.113 1.846 ( 1.516 -7.211 3.520) 8.166 1.867 ( -0.578 -2.661 5.375) 6.025 2.168 ( 6.646 1.383 -0.554) 6.811 2.215 ( 6.723 -2.946 0.443) 7.353 2.310 ( -6.803 0.106 -1.178) 6.905 2.350 ( -5.869 -3.398 -0.942) 6.847 2.612 ( 1.801 3.467 -2.325) 4.546 2.647 ( -0.369 2.242 -0.888) 2.440 2.682 ( 1.190 -1.068 1.167) 1.979 2.723 ( -1.595 -2.505 2.090) 3.631 2.953 ( 5.009 3.282 1.820) 6.258 3.012 ( 1.699 -2.104 0.860) 2.837 3.023 ( -0.589 2.830 0.288) 2.905 3.054 ( -3.509 0.064 4.845) 5.982 3.270 ( 18.382 10.471 5.236) 21.794 3.471 ( 9.476 -7.066 2.716) 12.129 3.512 ( -0.666 5.941 0.711) 6.020 3.607 ( -4.297 -2.102 0.787) 4.847 3.805 ( 1.687 1.880 -3.397) 4.233 3.842 ( 3.043 0.289 -5.350) 6.162 3.882 ( -2.332 -1.128 -4.106) 4.855 3.958 ( -3.291 -5.730 -4.682) 8.098 4.062 ( 8.499 6.968 -1.177) 11.053 4.201 ( 6.973 -5.051 -3.639) 9.348 4.271 ( -8.128 4.564 -1.005) 9.376 4.359 ( -5.510 -1.331 -1.308) 5.818 4.384 ( 1.581 5.827 3.888) 7.181 4.420 ( -1.391 7.059 4.788) 8.642 4.537 ( 2.488 -6.473 2.963) 7.541 4.585 ( -2.277 -6.817 3.212) 7.872 4.841 ( 13.550 5.737 -20.740) 25.429 4.900 ( 12.033 1.207 -16.590) 20.530 5.060 ( -0.801 16.933 -5.302) 17.761 5.154 ( -10.055 5.676 -15.403) 19.250 5.272 ( -1.729 13.676 -5.498) 14.841 5.337 ( -8.344 1.125 -15.805) 17.908 5.404 ( 5.280 -0.424 -2.749) 5.968 5.491 ( -1.268 -3.743 2.116) 4.482 6.036 ( 14.260 5.783 18.034) 23.707 6.267 ( 4.887 -7.568 14.619) 17.172 6.273 ( -2.105 -2.348 11.955) 12.364 6.486 ( -9.167 -13.998 9.079) 19.037 7.617 ( 0.137 -1.112 5.739) 5.848 7.639 ( 1.174 -3.647 5.836) 6.981 7.693 ( -5.281 -0.682 6.395) 8.322 7.700 ( -4.231 -1.309 5.739) 7.249 7.757 ( -1.844 -4.809 2.796) 5.861 7.778 ( 0.215 -8.477 2.093) 8.734 7.849 ( -10.645 -1.834 9.410) 14.325 7.876 ( -9.297 -6.241 7.868) 13.685 9.310 ( 8.160 5.251 -10.894) 14.589 9.353 ( 11.839 0.809 -12.822) 17.470 9.429 ( -3.484 10.016 -8.973) 13.891 9.560 ( -8.350 -2.926 -11.513) 14.520 ======================= Grid point 70 (25/48) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 0.000 0.000 17.314) 17.314 1.101 ( 0.000 0.000 25.087) 25.087 1.375 ( 0.000 0.000 6.870) 6.870 1.657 ( 0.000 0.000 -0.291) 0.291 1.812 ( 0.000 0.000 2.978) 2.978 1.818 ( 0.000 0.000 3.724) 3.724 1.984 ( 0.000 0.000 -1.632) 1.632 2.026 ( 0.000 0.000 14.554) 14.554 2.115 ( 0.000 0.000 -7.525) 7.525 2.157 ( 0.000 0.000 2.343) 2.343 2.300 ( 0.000 0.000 7.701) 7.701 2.316 ( 0.000 0.000 -2.784) 2.784 2.525 ( 0.000 0.000 3.480) 3.480 2.587 ( 0.000 0.000 -3.708) 3.708 2.660 ( 0.000 0.000 -6.659) 6.659 2.671 ( 0.000 0.000 -3.492) 3.492 2.816 ( 0.000 0.000 -0.487) 0.487 2.917 ( 0.000 0.000 8.876) 8.876 2.990 ( 0.000 0.000 -8.752) 8.752 3.078 ( 0.000 0.000 -4.508) 4.508 3.180 ( 0.000 0.000 1.310) 1.310 3.224 ( 0.000 0.000 4.699) 4.699 3.276 ( 0.000 0.000 -0.063) 0.063 3.385 ( 0.000 0.000 -0.972) 0.972 3.570 ( 0.000 0.000 -4.085) 4.085 3.748 ( 0.000 0.000 6.497) 6.497 3.886 ( 0.000 0.000 -2.783) 2.783 3.925 ( 0.000 0.000 5.944) 5.944 3.967 ( 0.000 0.000 4.247) 4.247 4.140 ( 0.000 0.000 12.227) 12.227 4.230 ( 0.000 0.000 5.804) 5.804 4.308 ( 0.000 0.000 9.663) 9.663 4.322 ( 0.000 0.000 3.130) 3.130 4.341 ( 0.000 0.000 -0.319) 0.319 4.404 ( 0.000 0.000 2.458) 2.458 4.489 ( 0.000 0.000 -2.630) 2.630 4.741 ( 0.000 0.000 4.967) 4.967 4.742 ( 0.000 0.000 -3.917) 3.917 4.805 ( 0.000 0.000 11.193) 11.193 4.943 ( 0.000 0.000 5.199) 5.199 4.967 ( 0.000 0.000 22.108) 22.108 5.192 ( 0.000 0.000 7.296) 7.296 5.258 ( 0.000 0.000 6.531) 6.531 5.424 ( 0.000 0.000 7.821) 7.821 5.643 ( 0.000 0.000 5.437) 5.437 6.537 ( 0.000 0.000 -19.083) 19.083 6.833 ( 0.000 0.000 -29.478) 29.478 7.195 ( 0.000 0.000 -28.872) 28.872 7.649 ( 0.000 0.000 -7.390) 7.390 7.705 ( 0.000 0.000 -7.773) 7.773 7.832 ( 0.000 0.000 -14.185) 14.185 7.861 ( 0.000 0.000 -14.789) 14.789 7.935 ( 0.000 0.000 0.409) 0.409 8.003 ( 0.000 0.000 -1.057) 1.057 8.385 ( 0.000 0.000 0.851) 0.851 8.462 ( 0.000 0.000 -1.659) 1.659 8.715 ( 0.000 0.000 18.247) 18.247 9.010 ( 0.000 0.000 9.343) 9.343 9.093 ( 0.000 0.000 18.541) 18.541 9.922 ( 0.000 0.000 -8.113) 8.113 ======================= Grid point 71 (26/48) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 4.434 0.000 13.871) 14.563 1.207 ( 9.755 0.000 21.144) 23.286 1.443 ( 0.933 0.000 5.134) 5.218 1.647 ( -3.705 0.000 -0.230) 3.712 1.751 ( 4.483 0.000 -0.620) 4.526 1.898 ( -5.009 0.000 -5.863) 7.711 1.913 ( 8.083 0.000 4.742) 9.372 2.035 ( -5.495 0.000 -8.593) 10.200 2.167 ( 0.808 0.000 4.122) 4.201 2.229 ( 8.826 0.000 15.713) 18.022 2.410 ( 9.099 0.000 6.799) 11.359 2.418 ( 8.741 0.000 -3.523) 9.424 2.534 ( 0.400 0.000 2.171) 2.207 2.576 ( -1.114 0.000 -6.361) 6.458 2.644 ( 3.817 0.000 -1.010) 3.949 2.646 ( -2.364 0.000 -3.688) 4.380 2.717 ( -7.175 0.000 1.123) 7.262 2.846 ( -5.612 0.000 10.574) 11.971 2.898 ( -3.790 0.000 -3.810) 5.374 3.123 ( 1.225 0.000 -0.253) 1.251 3.233 ( -1.859 0.000 2.762) 3.329 3.281 ( 4.734 0.000 -1.249) 4.896 3.345 ( 0.889 0.000 1.999) 2.188 3.372 ( 5.850 0.000 -4.502) 7.382 3.657 ( 5.730 0.000 -3.511) 6.721 3.737 ( 0.175 0.000 2.959) 2.964 3.867 ( -4.820 0.000 5.590) 7.381 3.904 ( 0.189 0.000 4.155) 4.159 3.991 ( 2.433 0.000 0.069) 2.434 4.125 ( -0.903 0.000 4.497) 4.587 4.228 ( -3.019 0.000 4.361) 5.304 4.228 ( -0.338 0.000 5.285) 5.296 4.332 ( -1.501 0.000 2.555) 2.963 4.391 ( -6.583 0.000 -0.342) 6.592 4.403 ( 6.082 0.000 3.980) 7.269 4.507 ( 5.925 0.000 4.235) 7.283 4.608 ( -5.095 0.000 -2.012) 5.478 4.677 ( -5.603 0.000 6.148) 8.318 4.722 ( -2.821 0.000 -1.136) 3.041 4.876 ( -3.955 0.000 0.959) 4.070 5.118 ( -3.974 0.000 5.650) 6.907 5.257 ( -3.886 0.000 -1.642) 4.218 5.359 ( 19.043 0.000 16.756) 25.365 5.448 ( -0.150 0.000 1.563) 1.570 5.721 ( 9.029 0.000 11.100) 14.308 6.486 ( -1.151 0.000 -8.201) 8.282 6.629 ( -13.283 0.000 -19.499) 23.593 7.018 ( -10.330 0.000 -17.330) 20.175 7.745 ( 7.117 0.000 -7.234) 10.149 7.820 ( 7.666 0.000 -7.224) 10.534 7.935 ( 0.383 0.000 0.708) 0.805 7.994 ( 0.136 0.000 -1.545) 1.551 8.065 ( 17.987 0.000 -16.626) 24.494 8.101 ( 15.642 0.000 -15.218) 21.823 8.392 ( 0.708 0.000 0.247) 0.750 8.455 ( -0.623 0.000 -1.551) 1.671 8.689 ( -1.934 0.000 14.443) 14.572 8.900 ( -10.344 0.000 8.211) 13.207 8.934 ( -14.950 0.000 17.196) 22.786 9.765 ( -13.624 0.000 -8.954) 16.303 ======================= Grid point 72 (27/48) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 7.986 0.000 5.769) 9.851 1.324 ( -5.841 0.000 1.481) 6.026 1.466 ( 14.747 0.000 13.584) 20.050 1.661 ( -7.153 0.000 -11.663) 13.682 1.758 ( -3.424 0.000 -8.151) 8.841 1.805 ( 0.000 0.000 -2.001) 2.001 2.007 ( 5.709 0.000 -1.925) 6.025 2.079 ( 6.861 0.000 7.401) 10.092 2.173 ( -1.319 0.000 7.487) 7.602 2.331 ( 0.710 0.000 9.173) 9.200 2.486 ( -4.689 0.000 -8.402) 9.622 2.527 ( -3.891 0.000 -2.661) 4.714 2.548 ( -1.133 0.000 2.989) 3.196 2.564 ( -2.132 0.000 -5.323) 5.734 2.671 ( 7.219 0.000 -4.779) 8.657 2.717 ( 18.121 0.000 8.164) 19.875 2.762 ( 0.040 0.000 12.296) 12.296 2.828 ( 7.055 0.000 6.043) 9.289 2.877 ( 3.135 0.000 5.857) 6.643 3.137 ( 1.152 0.000 -1.727) 2.075 3.149 ( -4.633 0.000 2.684) 5.354 3.311 ( -0.775 0.000 4.125) 4.197 3.446 ( 1.790 0.000 -5.262) 5.558 3.463 ( 9.632 0.000 1.602) 9.765 3.730 ( 1.177 0.000 0.323) 1.221 3.778 ( 3.213 0.000 -1.586) 3.583 3.821 ( 1.795 0.000 -2.385) 2.985 3.862 ( -4.549 0.000 5.997) 7.528 4.049 ( 3.016 0.000 -2.996) 4.251 4.139 ( 0.330 0.000 6.273) 6.282 4.180 ( -0.153 0.000 -7.311) 7.313 4.206 ( -2.562 0.000 4.479) 5.160 4.256 ( -3.173 0.000 -2.813) 4.241 4.348 ( -0.175 0.000 -2.583) 2.589 4.493 ( -3.799 0.000 8.890) 9.668 4.528 ( -0.602 0.000 -0.788) 0.992 4.544 ( -2.245 0.000 -3.322) 4.009 4.601 ( 0.050 0.000 -5.590) 5.590 4.694 ( 2.028 0.000 -0.010) 2.028 4.827 ( -1.410 0.000 -0.176) 1.420 5.012 ( -15.405 0.000 -16.691) 22.713 5.094 ( -1.657 0.000 -1.419) 2.182 5.280 ( -16.791 0.000 -17.282) 24.095 5.525 ( -3.209 0.000 -3.424) 4.693 6.042 ( 21.670 0.000 21.331) 30.407 6.529 ( 4.786 0.000 5.344) 7.174 6.664 ( 18.772 0.000 18.422) 26.301 6.942 ( 3.608 0.000 3.550) 5.062 7.826 ( -0.722 0.000 -0.631) 0.958 7.897 ( -0.905 0.000 -0.618) 1.096 7.946 ( 0.694 0.000 0.354) 0.779 7.985 ( -0.704 0.000 -0.570) 0.906 8.347 ( 1.944 0.000 0.420) 1.988 8.388 ( 4.834 0.000 -3.015) 5.697 8.422 ( 1.328 0.000 0.008) 1.328 8.442 ( -4.476 0.000 2.812) 5.286 8.566 ( -7.414 0.000 -6.448) 9.826 8.643 ( -6.667 0.000 -2.687) 7.188 8.686 ( -0.316 0.000 -1.949) 1.975 9.446 ( -16.121 0.000 -15.190) 22.150 ======================= Grid point 73 (28/48) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 3.713 0.000 0.298) 3.725 1.339 ( -0.003 0.000 -7.037) 7.037 1.458 ( -2.431 0.000 -7.292) 7.686 1.603 ( -9.462 0.000 -9.811) 13.630 1.777 ( 14.946 0.000 7.514) 16.728 1.938 ( 8.355 0.000 3.017) 8.883 2.046 ( -10.375 0.000 6.368) 12.174 2.075 ( -2.757 0.000 0.358) 2.781 2.209 ( 5.984 0.000 6.284) 8.678 2.318 ( 2.171 0.000 -2.672) 3.443 2.349 ( -7.505 0.000 1.649) 7.684 2.417 ( -5.895 0.000 -5.504) 8.065 2.579 ( 3.492 0.000 -4.669) 5.831 2.631 ( 7.485 0.000 9.968) 12.465 2.661 ( -3.674 0.000 0.324) 3.689 2.790 ( -6.621 0.000 11.365) 13.153 2.915 ( 8.502 0.000 3.530) 9.206 3.031 ( 7.346 0.000 5.777) 9.345 3.052 ( -5.237 0.000 3.382) 6.234 3.080 ( 9.514 0.000 -0.163) 9.515 3.196 ( 5.915 0.000 4.840) 7.642 3.319 ( 1.003 0.000 1.813) 2.072 3.466 ( 2.951 0.000 -3.100) 4.280 3.673 ( -12.379 0.000 6.121) 13.809 3.712 ( 11.703 0.000 -1.569) 11.808 3.800 ( 5.441 0.000 -3.899) 6.694 3.851 ( 1.865 0.000 -2.755) 3.327 3.882 ( 5.739 0.000 -3.819) 6.893 4.016 ( -6.716 0.000 -4.160) 7.900 4.074 ( -10.600 0.000 1.077) 10.654 4.175 ( 6.970 0.000 -3.096) 7.626 4.254 ( 2.453 0.000 0.949) 2.630 4.255 ( 3.024 0.000 -10.050) 10.495 4.335 ( -2.211 0.000 -5.162) 5.615 4.401 ( -3.046 0.000 4.544) 5.471 4.435 ( -6.158 0.000 -2.652) 6.705 4.515 ( 0.083 0.000 -3.427) 3.428 4.639 ( -14.852 0.000 -19.395) 24.428 4.670 ( 5.248 0.000 -15.455) 16.321 4.746 ( 1.562 0.000 -3.023) 3.402 4.801 ( -1.110 0.000 0.516) 1.224 4.909 ( -14.820 0.000 -18.856) 23.983 5.169 ( 7.197 0.000 -5.600) 9.119 5.357 ( -10.320 0.000 -8.700) 13.498 6.507 ( 19.712 0.000 27.137) 33.541 6.675 ( 3.825 0.000 21.840) 22.172 7.068 ( 14.117 0.000 26.136) 29.705 7.099 ( 8.580 0.000 19.980) 21.744 7.779 ( 0.954 0.000 5.027) 5.117 7.839 ( -1.277 0.000 4.603) 4.777 7.938 ( -4.337 0.000 2.621) 5.068 7.975 ( 0.677 0.000 0.522) 0.855 8.015 ( -19.309 0.000 10.520) 21.989 8.085 ( -15.931 0.000 10.748) 19.217 8.417 ( 0.430 0.000 0.292) 0.519 8.424 ( -0.351 0.000 -0.181) 0.395 8.686 ( 4.433 0.000 -16.736) 17.313 8.720 ( 1.045 0.000 -12.021) 12.066 8.828 ( 15.439 0.000 -24.113) 28.632 9.132 ( -14.700 0.000 -21.985) 26.447 ======================= Grid point 77 (29/48) ======================= q-point: ( 0.00 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 0.000 -6.320 14.489) 15.808 1.088 ( 0.000 11.367 13.762) 17.850 1.603 ( 0.000 -1.045 -0.195) 1.063 1.642 ( 0.000 -13.735 -3.440) 14.159 1.706 ( 0.000 12.065 1.953) 12.222 1.838 ( 0.000 -0.539 -2.474) 2.532 1.993 ( 0.000 3.865 4.422) 5.873 2.089 ( 0.000 -1.495 -6.863) 7.024 2.119 ( 0.000 9.279 15.154) 17.770 2.237 ( 0.000 -4.826 2.798) 5.578 2.247 ( 0.000 5.462 5.005) 7.408 2.259 ( 0.000 -3.479 4.121) 5.393 2.512 ( 0.000 -0.404 5.271) 5.286 2.562 ( 0.000 -1.953 -1.752) 2.624 2.644 ( 0.000 0.810 -5.489) 5.549 2.750 ( 0.000 2.125 -4.371) 4.860 2.765 ( 0.000 -4.118 0.052) 4.119 2.900 ( 0.000 -1.953 4.336) 4.756 2.974 ( 0.000 -2.234 -6.632) 6.998 3.002 ( 0.000 -5.326 -0.543) 5.354 3.064 ( 0.000 -8.934 0.734) 8.964 3.193 ( 0.000 1.138 4.749) 4.883 3.402 ( 0.000 12.847 3.909) 13.428 3.516 ( 0.000 5.989 2.747) 6.589 3.699 ( 0.000 4.013 -1.348) 4.233 3.791 ( 0.000 -2.702 5.066) 5.742 3.806 ( 0.000 5.616 2.547) 6.167 3.952 ( 0.000 -0.777 1.887) 2.040 4.049 ( 0.000 9.968 -0.597) 9.986 4.116 ( 0.000 -1.772 9.686) 9.847 4.271 ( 0.000 -2.944 8.797) 9.277 4.283 ( 0.000 -2.135 1.684) 2.719 4.353 ( 0.000 -1.880 3.246) 3.751 4.446 ( 0.000 16.218 5.822) 17.231 4.504 ( 0.000 3.376 -5.425) 6.390 4.594 ( 0.000 15.923 6.650) 17.256 4.672 ( 0.000 -4.035 -3.827) 5.562 4.723 ( 0.000 -1.674 4.069) 4.400 4.874 ( 0.000 5.365 8.565) 10.107 4.922 ( 0.000 -0.853 9.054) 9.094 5.041 ( 0.000 5.747 17.108) 18.048 5.234 ( 0.000 3.314 6.964) 7.713 5.282 ( 0.000 2.137 7.046) 7.363 5.412 ( 0.000 -1.199 7.766) 7.858 5.630 ( 0.000 -0.560 5.857) 5.883 6.413 ( 0.000 -12.481 -14.055) 18.797 6.791 ( 0.000 -3.570 -26.848) 27.085 7.133 ( 0.000 -6.629 -27.461) 28.250 7.653 ( 0.000 0.356 -7.507) 7.515 7.698 ( 0.000 -0.643 -7.916) 7.942 7.826 ( 0.000 -1.267 -11.675) 11.744 7.856 ( 0.000 -0.660 -13.096) 13.112 7.894 ( 0.000 -3.420 -3.067) 4.594 7.900 ( 0.000 -7.025 -3.365) 7.790 8.095 ( 0.000 -18.948 2.541) 19.118 8.188 ( 0.000 -14.962 -0.920) 14.990 9.102 ( 0.000 18.905 10.842) 21.793 9.112 ( 0.000 6.820 10.431) 12.462 9.145 ( 0.000 7.395 15.100) 16.814 9.910 ( 0.000 -2.264 -7.436) 7.773 ======================= Grid point 78 (30/48) ======================= q-point: ( 0.14 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 7.965 -7.246 11.261) 15.581 1.127 ( 4.269 12.023 11.127) 16.929 1.617 ( -4.427 -10.937 -5.380) 12.968 1.668 ( 2.828 -1.598 -2.849) 4.321 1.751 ( 3.426 8.503 1.072) 9.230 1.805 ( -1.563 4.592 5.048) 7.001 1.920 ( -0.112 -1.603 -3.586) 3.930 2.066 ( -0.835 1.867 -2.957) 3.596 2.174 ( -1.881 -1.255 5.553) 5.996 2.232 ( 3.904 -2.128 6.638) 7.989 2.349 ( 8.709 -1.803 1.775) 9.069 2.415 ( 10.055 1.797 8.782) 13.471 2.527 ( -0.176 0.273 2.758) 2.777 2.571 ( 1.197 -0.519 -2.272) 2.620 2.631 ( -3.733 -3.694 -5.751) 7.788 2.690 ( 3.235 2.434 2.335) 4.673 2.707 ( -2.272 0.944 2.372) 3.417 2.827 ( -4.943 -2.524 2.008) 5.902 2.942 ( -1.600 4.895 3.602) 6.284 3.073 ( 1.072 -6.751 0.521) 6.855 3.174 ( 4.890 -1.397 -2.783) 5.798 3.217 ( 3.652 -4.074 0.838) 5.535 3.412 ( 1.265 8.315 5.247) 9.914 3.512 ( 0.684 4.725 0.274) 4.782 3.727 ( -0.596 8.194 -0.098) 8.217 3.748 ( 0.133 -5.450 1.858) 5.760 3.820 ( -0.405 3.116 4.926) 5.843 3.959 ( -0.059 -0.859 4.630) 4.709 4.039 ( 0.079 6.991 -4.357) 8.238 4.139 ( 1.307 -0.874 1.473) 2.155 4.198 ( -2.303 1.733 6.041) 6.693 4.337 ( 2.935 -3.355 2.721) 5.223 4.394 ( -0.841 9.206 3.831) 10.007 4.412 ( -6.519 4.485 8.115) 11.334 4.472 ( 2.150 0.578 -0.568) 2.297 4.541 ( -0.363 11.090 -0.452) 11.105 4.643 ( -4.821 -0.084 4.091) 6.323 4.662 ( -1.231 -2.376 -3.443) 4.361 4.802 ( -0.869 13.437 2.291) 13.659 4.869 ( -4.640 0.586 2.490) 5.298 5.183 ( -3.010 5.448 5.478) 8.291 5.270 ( -3.493 1.058 -1.111) 3.815 5.361 ( 14.223 -0.187 12.906) 19.207 5.445 ( 2.970 -0.138 4.348) 5.267 5.726 ( 9.741 0.804 11.057) 14.758 6.391 ( 0.847 -9.785 -5.128) 11.080 6.598 ( -12.914 -2.570 -18.556) 22.753 6.961 ( -10.390 -6.096 -17.081) 20.901 7.738 ( 6.766 -1.454 -6.673) 9.614 7.789 ( 6.142 -4.298 -5.844) 9.505 7.827 ( -0.037 -7.424 -1.727) 7.622 7.892 ( 0.417 -5.842 -1.488) 6.043 8.028 ( 6.928 -11.400 -6.013) 14.633 8.069 ( 4.443 -12.624 -3.443) 13.819 8.127 ( 13.254 -1.883 -12.226) 18.130 8.216 ( 4.523 -9.218 -4.507) 11.214 8.990 ( -13.277 4.971 15.975) 21.359 9.015 ( -8.874 7.143 8.721) 14.346 9.081 ( -2.881 21.620 5.148) 22.411 9.776 ( -11.893 -0.333 -8.812) 14.806 ======================= Grid point 79 (31/48) ======================= q-point: ( 0.29 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 6.447 -5.974 4.023) 9.666 1.250 ( 6.133 10.333 4.884) 12.971 1.485 ( -4.106 -4.792 -5.146) 8.143 1.647 ( -3.803 -2.700 -1.273) 4.835 1.778 ( -5.237 0.820 -10.099) 11.405 1.835 ( 4.799 3.269 1.917) 6.115 1.951 ( 4.057 -3.434 -0.699) 5.361 2.113 ( -0.139 -3.659 5.223) 6.379 2.137 ( 1.718 -0.186 5.562) 5.824 2.264 ( -0.085 -4.067 5.217) 6.615 2.430 ( -0.854 -4.863 -3.530) 6.069 2.488 ( -2.283 -1.433 5.010) 5.689 2.566 ( -0.876 2.566 -3.416) 4.362 2.593 ( 2.491 -0.207 -3.104) 3.985 2.716 ( 7.909 1.644 0.893) 8.128 2.735 ( 0.725 1.232 10.589) 10.685 2.779 ( 11.590 2.059 3.897) 12.400 2.863 ( 9.751 2.522 4.288) 10.946 2.919 ( -0.038 6.254 7.925) 10.096 3.082 ( -0.343 -4.925 0.603) 4.974 3.179 ( 0.144 2.378 -1.886) 3.039 3.299 ( 1.868 -0.962 2.636) 3.371 3.452 ( 2.981 -0.873 -0.472) 3.142 3.554 ( 2.287 5.935 -1.565) 6.550 3.733 ( 3.009 3.100 1.529) 4.583 3.754 ( 0.998 -3.891 1.396) 4.253 3.847 ( 2.693 3.959 -0.591) 4.824 3.926 ( -3.486 2.746 3.862) 5.882 4.052 ( 1.317 -0.115 -4.039) 4.250 4.113 ( -3.819 -4.179 -3.706) 6.767 4.211 ( 2.630 6.094 1.372) 6.778 4.301 ( -2.127 3.865 -0.788) 4.482 4.344 ( -3.288 10.017 -1.484) 10.647 4.415 ( 1.382 -3.079 2.460) 4.176 4.497 ( 0.495 7.366 -1.162) 7.474 4.513 ( -3.877 1.750 3.324) 5.398 4.575 ( -1.452 -1.888 -4.539) 5.126 4.674 ( 3.080 3.024 0.419) 4.337 4.753 ( -3.917 12.730 -1.678) 13.424 4.813 ( -1.006 2.785 -0.176) 2.967 5.052 ( -15.459 3.516 -16.631) 22.977 5.169 ( 0.404 6.564 0.499) 6.595 5.262 ( -16.076 -1.571 -16.734) 23.258 5.542 ( -2.154 1.218 -2.222) 3.326 6.040 ( 20.254 0.100 19.938) 28.421 6.482 ( 3.489 -4.065 3.943) 6.652 6.593 ( 18.182 -7.589 17.785) 26.542 6.877 ( 2.963 -6.988 2.933) 8.137 7.811 ( -1.231 -4.967 0.572) 5.149 7.841 ( 1.410 -5.491 -0.727) 5.716 7.866 ( 0.712 -7.494 0.059) 7.528 7.893 ( -1.174 -1.135 -0.440) 1.691 8.040 ( 1.639 -21.619 2.473) 21.822 8.109 ( -1.461 -18.896 -1.676) 19.027 8.343 ( 1.125 -0.162 1.016) 1.525 8.412 ( 2.220 -1.322 1.217) 2.856 8.682 ( -6.846 9.639 -5.722) 13.135 8.830 ( -4.977 8.580 -4.598) 10.933 9.022 ( -2.733 18.692 -2.735) 19.087 9.487 ( -15.024 2.550 -14.604) 21.107 ======================= Grid point 80 (32/48) ======================= q-point: ( 0.43 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 2.940 -0.789 -1.983) 3.633 1.297 ( -3.505 -1.169 -5.315) 6.474 1.468 ( 4.134 3.717 -4.298) 7.027 1.611 ( -7.560 2.029 -7.203) 10.637 1.710 ( 7.977 -5.696 4.822) 10.923 1.889 ( -5.899 -9.030 3.065) 11.213 1.988 ( 4.359 -1.855 1.502) 4.970 2.076 ( -1.855 -3.450 3.563) 5.295 2.206 ( 3.084 -2.807 0.686) 4.226 2.262 ( -0.977 -1.037 -2.194) 2.616 2.388 ( -0.790 0.919 -0.459) 1.296 2.437 ( -3.769 0.259 3.895) 5.426 2.550 ( 2.916 2.274 2.982) 4.750 2.643 ( -2.963 0.670 8.605) 9.126 2.721 ( 4.427 2.999 2.048) 5.726 2.832 ( -2.957 1.558 7.433) 8.150 2.905 ( 5.536 1.867 -1.205) 5.966 2.986 ( 1.563 -2.377 2.371) 3.703 3.073 ( 2.302 -0.092 3.722) 4.377 3.154 ( 1.999 4.426 1.157) 4.992 3.182 ( 10.928 -0.384 2.223) 11.158 3.368 ( 2.313 5.091 1.743) 5.857 3.483 ( 1.729 1.707 -4.284) 4.925 3.626 ( -1.296 -4.043 0.088) 4.247 3.758 ( 3.107 0.670 -1.117) 3.369 3.817 ( 4.279 1.652 -0.141) 4.589 3.869 ( -0.080 0.975 -0.706) 1.206 3.931 ( -0.416 0.239 -5.576) 5.597 3.975 ( -1.334 -1.295 -1.949) 2.694 4.134 ( -3.146 2.093 -2.071) 4.309 4.173 ( 1.289 2.049 -2.408) 3.414 4.294 ( -3.086 3.113 -2.130) 4.873 4.335 ( 2.823 7.023 -9.951) 12.502 4.390 ( 0.387 1.055 -0.019) 1.124 4.422 ( -4.378 1.962 1.285) 4.966 4.484 ( -4.463 10.788 -5.787) 13.030 4.593 ( 2.862 2.298 -7.603) 8.443 4.657 ( -4.923 0.576 -12.766) 13.694 4.737 ( 1.952 2.159 -4.306) 5.197 4.775 ( -3.004 6.225 -3.641) 7.812 4.794 ( -2.547 8.880 -2.574) 9.590 4.894 ( -15.226 -0.836 -20.053) 25.193 5.246 ( 6.340 6.715 -4.239) 10.161 5.407 ( -8.631 4.287 -6.930) 11.870 6.458 ( 16.918 -4.182 23.492) 29.251 6.599 ( 3.094 -6.559 18.149) 19.544 6.972 ( 13.282 -10.253 24.224) 29.468 7.012 ( 6.808 -9.313 17.165) 20.681 7.772 ( 0.372 -1.377 4.283) 4.515 7.825 ( -2.228 -2.146 3.246) 4.484 7.849 ( -0.262 -3.620 3.061) 4.748 7.885 ( 1.049 -5.561 4.437) 7.190 7.994 ( -9.169 -9.766 3.945) 13.964 8.091 ( -11.831 -1.979 8.533) 14.721 8.123 ( -1.057 -13.314 5.845) 14.579 8.219 ( -7.124 -8.421 7.447) 13.309 8.870 ( 6.658 9.358 -16.600) 20.186 8.892 ( 13.551 5.862 -22.787) 27.152 8.965 ( -3.302 13.730 -11.337) 18.109 9.187 ( -14.368 4.136 -20.995) 25.774 ======================= Grid point 84 (33/48) ======================= q-point: ( 0.00 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 0.000 12.349 -0.385) 12.355 1.242 ( 0.000 -8.906 -2.990) 9.395 1.439 ( 0.000 5.497 5.182) 7.554 1.572 ( 0.000 -2.034 -0.266) 2.052 1.779 ( 0.000 -3.067 -3.613) 4.739 1.780 ( 0.000 -3.715 -8.927) 9.669 2.078 ( 0.000 0.226 -2.211) 2.223 2.096 ( 0.000 -2.618 2.302) 3.486 2.107 ( 0.000 5.248 4.336) 6.807 2.186 ( 0.000 -3.298 1.176) 3.502 2.365 ( 0.000 7.044 5.040) 8.661 2.434 ( 0.000 8.766 1.956) 8.982 2.522 ( 0.000 2.964 14.085) 14.394 2.537 ( 0.000 -0.141 -0.480) 0.500 2.634 ( 0.000 -5.913 -1.903) 6.212 2.676 ( 0.000 -4.700 2.236) 5.205 2.713 ( 0.000 2.305 1.688) 2.857 2.835 ( 0.000 -5.606 3.606) 6.665 2.899 ( 0.000 -2.483 -1.146) 2.735 2.902 ( 0.000 -2.985 -2.856) 4.131 3.061 ( 0.000 5.508 2.335) 5.982 3.178 ( 0.000 -3.934 5.140) 6.473 3.582 ( 0.000 1.432 8.356) 8.478 3.618 ( 0.000 -3.785 7.748) 8.623 3.662 ( 0.000 10.002 2.483) 10.305 3.795 ( 0.000 -3.218 4.485) 5.520 3.965 ( 0.000 8.957 -0.733) 8.987 3.984 ( 0.000 3.830 2.759) 4.720 4.082 ( 0.000 -1.450 3.541) 3.827 4.179 ( 0.000 -6.760 -3.426) 7.579 4.223 ( 0.000 -0.601 6.981) 7.007 4.247 ( 0.000 0.611 1.700) 1.807 4.313 ( 0.000 5.952 -1.083) 6.050 4.484 ( 0.000 -6.670 -2.049) 6.977 4.617 ( 0.000 1.777 -3.632) 4.043 4.672 ( 0.000 -2.647 -0.007) 2.647 4.829 ( 0.000 4.107 10.793) 11.548 4.835 ( 0.000 7.768 9.055) 11.930 4.958 ( 0.000 9.946 12.229) 15.763 5.049 ( 0.000 6.777 10.423) 12.433 5.184 ( 0.000 8.221 11.482) 14.122 5.283 ( 0.000 0.674 6.035) 6.073 5.332 ( 0.000 2.448 7.831) 8.204 5.378 ( 0.000 -2.191 7.581) 7.891 5.687 ( 0.000 9.240 3.873) 10.018 6.046 ( 0.000 -21.847 -3.243) 22.087 6.749 ( 0.000 1.855 -22.829) 22.904 6.918 ( 0.000 -12.886 -23.296) 26.622 7.664 ( 0.000 0.729 -7.822) 7.856 7.682 ( 0.000 -0.905 -8.130) 8.180 7.747 ( 0.000 -3.027 -3.735) 4.808 7.779 ( 0.000 -6.456 -3.092) 7.159 7.833 ( 0.000 -0.806 -9.146) 9.181 7.843 ( 0.000 -0.923 -12.256) 12.291 7.896 ( 0.000 -1.215 -10.699) 10.768 7.941 ( 0.000 -7.014 -7.183) 10.039 9.205 ( 0.000 2.419 15.895) 16.078 9.210 ( 0.000 2.263 13.108) 13.302 9.520 ( 0.000 17.112 2.063) 17.236 9.793 ( 0.000 -9.619 -3.526) 10.245 ======================= Grid point 85 (34/48) ======================= q-point: ( 0.14 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 5.558 10.459 -1.054) 11.891 1.293 ( 3.399 -12.958 -6.558) 14.915 1.439 ( 1.590 12.202 5.518) 13.486 1.636 ( 4.917 -3.836 0.277) 6.242 1.797 ( 0.590 -0.621 -6.179) 6.238 1.838 ( 3.382 -3.197 -4.728) 6.634 1.957 ( -10.003 3.270 3.044) 10.955 2.052 ( -4.735 -3.711 2.847) 6.655 2.142 ( 0.601 0.288 2.321) 2.415 2.156 ( 2.387 -1.616 3.451) 4.497 2.372 ( 0.753 3.127 -1.130) 3.409 2.479 ( 0.305 -4.334 -1.856) 4.724 2.537 ( -1.133 -0.815 -2.258) 2.654 2.554 ( 1.492 -0.801 0.968) 1.951 2.590 ( 5.137 6.599 12.239) 14.824 2.680 ( 1.088 -2.177 3.109) 3.948 2.796 ( 1.337 2.531 -0.031) 2.862 2.811 ( 4.431 5.092 8.294) 10.693 2.900 ( 1.882 -4.538 0.678) 4.959 3.011 ( 4.607 -7.566 3.805) 9.641 3.136 ( 6.300 5.239 -1.131) 8.272 3.217 ( 2.052 -0.647 1.612) 2.688 3.496 ( -5.386 0.693 9.189) 10.674 3.550 ( -3.123 -3.968 7.966) 9.431 3.702 ( 2.923 6.452 0.103) 7.084 3.831 ( 0.775 -3.932 3.182) 5.117 3.947 ( -0.528 9.989 -0.508) 10.016 3.967 ( -2.403 4.853 -0.968) 5.501 4.055 ( -2.547 -4.644 1.512) 5.508 4.134 ( -3.773 -3.431 -3.770) 6.342 4.256 ( 5.431 1.849 4.857) 7.517 4.328 ( 2.418 5.337 -0.148) 5.861 4.356 ( 5.045 -3.977 4.247) 7.701 4.438 ( -4.248 -2.139 1.389) 4.955 4.567 ( -4.488 -0.143 -1.316) 4.679 4.586 ( -5.829 -1.869 1.312) 6.260 4.686 ( -5.644 4.565 3.098) 7.893 4.749 ( -3.748 0.082 1.093) 3.905 5.023 ( 1.652 18.454 5.810) 19.418 5.188 ( 7.354 13.867 6.552) 17.009 5.269 ( -0.677 1.241 5.234) 5.422 5.302 ( -3.567 4.517 -0.124) 5.757 5.339 ( 4.612 -1.968 5.962) 7.790 5.432 ( 6.472 -2.461 7.395) 10.131 5.791 ( 10.148 7.623 9.813) 16.043 6.089 ( 5.832 -18.605 3.072) 19.738 6.577 ( -12.317 2.712 -17.258) 21.375 6.757 ( -10.918 -12.822 -16.537) 23.603 7.641 ( -0.641 -4.774 -1.912) 5.183 7.651 ( -0.776 -5.854 -2.703) 6.495 7.744 ( -1.252 -1.189 -3.414) 3.826 7.807 ( -0.141 -7.504 -3.484) 8.275 7.835 ( 3.766 -0.986 -4.742) 6.135 7.851 ( 2.026 -3.812 -3.729) 5.705 8.138 ( 15.816 0.347 -14.345) 21.355 8.146 ( 14.435 -0.749 -13.544) 19.809 9.085 ( -10.949 3.542 13.466) 17.714 9.108 ( -9.169 1.652 10.784) 14.251 9.465 ( -5.075 15.605 -0.487) 16.417 9.701 ( -8.369 -7.579 -5.677) 12.638 ======================= Grid point 86 (35/48) ======================= q-point: ( 0.29 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 7.943 6.891 -1.217) 10.585 1.328 ( 0.280 -8.002 -6.785) 10.495 1.518 ( 4.644 13.841 1.727) 14.701 1.673 ( -6.728 4.764 1.719) 8.421 1.762 ( 2.976 -4.748 -0.663) 5.642 1.814 ( -7.126 -9.794 -0.346) 12.117 1.833 ( -2.919 0.853 -5.674) 6.438 1.958 ( -1.828 -9.421 0.660) 9.619 2.166 ( 1.654 4.038 4.842) 6.518 2.231 ( 3.662 -1.140 6.604) 7.637 2.383 ( -0.021 -0.166 -1.617) 1.626 2.430 ( -3.528 -3.988 0.290) 5.333 2.578 ( 4.657 0.054 2.326) 5.206 2.590 ( 1.729 -0.517 4.107) 4.486 2.728 ( 5.456 1.183 3.153) 6.412 2.759 ( 4.648 -1.333 2.232) 5.325 2.843 ( 6.487 5.507 3.314) 9.132 2.952 ( 2.991 -3.912 -0.313) 4.934 2.973 ( 8.417 5.528 4.252) 10.931 3.052 ( 0.553 1.530 5.158) 5.408 3.214 ( -0.327 1.479 -0.486) 1.590 3.279 ( 6.247 -2.516 -2.887) 7.327 3.431 ( 0.280 2.995 6.291) 6.973 3.561 ( 3.564 -6.641 4.593) 8.826 3.759 ( -0.208 6.010 -4.150) 7.306 3.838 ( 2.789 2.810 -0.733) 4.026 3.919 ( -1.687 3.279 2.687) 4.562 3.937 ( -1.088 -0.434 0.968) 1.520 4.000 ( -4.022 -3.103 -3.141) 5.972 4.045 ( -2.540 -3.657 -4.012) 5.993 4.325 ( -1.905 4.022 -1.094) 4.583 4.365 ( -0.736 0.985 -2.065) 2.403 4.379 ( 3.957 2.106 2.941) 5.361 4.454 ( 0.233 -1.161 -1.508) 1.917 4.500 ( 2.244 -1.195 0.021) 2.542 4.527 ( -1.077 -2.341 -4.817) 5.463 4.587 ( -4.225 4.821 1.397) 6.561 4.688 ( -2.603 -4.414 -0.000) 5.124 5.029 ( -4.400 15.670 -2.214) 16.426 5.100 ( -13.772 5.341 -13.954) 20.321 5.227 ( -10.031 1.965 -11.139) 15.118 5.262 ( -0.119 20.192 -0.071) 20.193 5.296 ( 1.486 2.258 1.326) 3.011 5.530 ( 0.178 -4.513 0.319) 4.528 6.084 ( 17.304 6.190 17.001) 25.035 6.337 ( 16.932 -15.916 16.427) 28.458 6.436 ( 0.263 2.002 0.688) 2.133 6.641 ( 0.692 -15.028 0.793) 15.065 7.661 ( 2.472 -5.994 2.694) 7.021 7.668 ( 2.650 -7.021 2.868) 8.034 7.741 ( 1.307 -4.052 1.262) 4.440 7.797 ( -0.352 -9.162 -0.246) 9.172 7.860 ( -1.177 0.603 -0.426) 1.389 7.880 ( -0.865 -1.112 -0.653) 1.553 8.351 ( 1.102 0.955 1.143) 1.853 8.379 ( 1.411 -1.680 1.300) 2.551 8.859 ( -4.909 6.618 -4.912) 9.593 8.924 ( -4.372 0.562 -4.421) 6.243 9.334 ( -7.224 11.667 -7.281) 15.535 9.487 ( -11.712 -3.452 -11.721) 16.925 ======================= Grid point 87 (36/48) ======================= q-point: ( 0.43 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 4.245 8.965 -1.213) 9.993 1.330 ( 0.290 4.516 -3.232) 5.561 1.541 ( -0.825 -6.278 0.373) 6.343 1.600 ( -2.236 -0.924 2.937) 3.805 1.675 ( -1.511 -1.339 -0.328) 2.045 1.740 ( -4.490 6.777 -5.983) 10.093 1.857 ( 3.766 -9.599 -1.755) 10.460 1.922 ( -2.443 -10.070 -1.414) 10.458 2.218 ( 3.569 4.012 4.096) 6.754 2.278 ( -0.154 1.350 3.865) 4.097 2.355 ( -1.850 -4.595 2.870) 5.725 2.371 ( -1.633 -3.430 3.880) 5.430 2.642 ( 3.760 4.662 5.174) 7.915 2.694 ( 3.949 1.156 6.041) 7.309 2.748 ( -0.822 1.712 5.609) 5.921 2.810 ( -1.169 -2.811 6.014) 6.741 2.970 ( 3.745 2.327 -0.191) 4.413 3.003 ( 0.565 3.549 -1.358) 3.842 3.042 ( 2.549 -1.475 1.384) 3.253 3.112 ( -1.507 -4.065 1.406) 4.557 3.298 ( 12.635 7.338 -4.765) 15.369 3.450 ( 9.995 -6.682 -6.527) 13.681 3.506 ( 2.377 7.363 0.859) 7.785 3.584 ( -4.058 0.855 -2.270) 4.727 3.752 ( 4.238 -1.891 -0.506) 4.668 3.807 ( -6.391 -6.120 -6.278) 10.849 3.826 ( -6.115 2.047 1.093) 6.541 3.883 ( -5.966 -2.299 0.552) 6.418 4.033 ( 9.950 4.683 -0.698) 11.019 4.120 ( 7.786 -3.076 -3.186) 8.957 4.234 ( -7.540 3.365 -1.873) 8.467 4.295 ( -7.151 -2.199 -3.691) 8.342 4.454 ( 1.952 4.680 -4.472) 6.761 4.467 ( 3.802 4.517 -7.051) 9.196 4.520 ( 0.491 6.722 0.579) 6.765 4.547 ( 2.721 -2.658 -8.472) 9.287 4.580 ( 1.879 -3.955 -3.293) 5.479 4.652 ( -0.209 -4.883 -1.801) 5.209 4.718 ( -15.125 4.832 -16.674) 23.025 4.814 ( -14.532 -3.711 -15.998) 21.929 5.169 ( 2.347 21.272 -0.856) 21.419 5.227 ( -2.776 22.734 -1.078) 22.929 5.366 ( 4.689 1.895 -1.128) 5.181 5.469 ( -4.854 -1.047 -2.834) 5.717 6.408 ( 11.629 2.411 16.747) 20.531 6.498 ( 2.085 0.286 11.681) 11.869 6.650 ( 10.476 -18.884 17.070) 27.527 6.712 ( 3.094 -17.864 11.627) 21.538 7.719 ( 3.118 -1.578 3.644) 5.049 7.754 ( 3.021 -5.172 4.220) 7.327 7.802 ( -3.364 -1.118 3.085) 4.699 7.815 ( -2.123 -3.065 2.990) 4.779 7.831 ( 7.798 -1.475 8.117) 11.352 7.858 ( 8.421 -5.593 8.420) 13.156 8.130 ( -18.073 0.647 15.411) 23.761 8.145 ( -16.483 -1.212 15.121) 22.401 8.990 ( 11.873 3.633 -20.999) 24.395 9.003 ( 8.642 2.702 -18.168) 20.300 9.178 ( -8.112 6.886 -14.570) 18.041 9.242 ( -12.161 0.323 -18.249) 21.932 ======================= Grid point 105 (37/48) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 0.000 0.000 10.126) 10.126 1.380 ( 0.000 0.000 -3.526) 3.526 1.583 ( 0.000 0.000 20.926) 20.926 1.655 ( 0.000 0.000 1.173) 1.173 1.731 ( 0.000 0.000 -5.799) 5.799 1.880 ( 0.000 0.000 -3.048) 3.048 1.988 ( 0.000 0.000 -0.624) 0.624 2.051 ( 0.000 0.000 -5.333) 5.333 2.105 ( 0.000 0.000 -2.602) 2.602 2.177 ( 0.000 0.000 12.162) 12.162 2.198 ( 0.000 0.000 -7.406) 7.406 2.409 ( 0.000 0.000 -6.115) 6.115 2.541 ( 0.000 0.000 1.192) 1.192 2.568 ( 0.000 0.000 6.272) 6.272 2.599 ( 0.000 0.000 -3.502) 3.502 2.773 ( 0.000 0.000 -9.352) 9.352 2.815 ( 0.000 0.000 7.422) 7.422 2.838 ( 0.000 0.000 -0.431) 0.431 3.115 ( 0.000 0.000 14.381) 14.381 3.149 ( 0.000 0.000 10.254) 10.254 3.207 ( 0.000 0.000 1.124) 1.124 3.267 ( 0.000 0.000 1.203) 1.203 3.287 ( 0.000 0.000 -1.984) 1.984 3.384 ( 0.000 0.000 3.186) 3.186 3.479 ( 0.000 0.000 -4.723) 4.723 3.598 ( 0.000 0.000 -20.212) 20.212 3.906 ( 0.000 0.000 7.519) 7.519 4.019 ( 0.000 0.000 -2.310) 2.310 4.071 ( 0.000 0.000 8.467) 8.467 4.255 ( 0.000 0.000 -7.947) 7.947 4.328 ( 0.000 0.000 3.792) 3.792 4.343 ( 0.000 0.000 6.564) 6.564 4.392 ( 0.000 0.000 1.871) 1.871 4.400 ( 0.000 0.000 -3.741) 3.741 4.492 ( 0.000 0.000 5.285) 5.285 4.506 ( 0.000 0.000 7.944) 7.944 4.646 ( 0.000 0.000 -4.544) 4.544 4.695 ( 0.000 0.000 -5.805) 5.805 5.115 ( 0.000 0.000 14.928) 14.928 5.232 ( 0.000 0.000 16.829) 16.829 5.311 ( 0.000 0.000 -2.294) 2.294 5.356 ( 0.000 0.000 7.178) 7.178 5.358 ( 0.000 0.000 10.291) 10.291 5.474 ( 0.000 0.000 -4.558) 4.558 5.843 ( 0.000 0.000 14.633) 14.633 6.258 ( 0.000 0.000 -25.010) 25.010 6.311 ( 0.000 0.000 1.097) 1.097 6.622 ( 0.000 0.000 -24.872) 24.872 7.528 ( 0.000 0.000 -2.849) 2.849 7.565 ( 0.000 0.000 -4.376) 4.376 7.587 ( 0.000 0.000 -7.352) 7.352 7.588 ( 0.000 0.000 -9.147) 9.147 7.955 ( 0.000 0.000 1.140) 1.140 7.980 ( 0.000 0.000 -1.186) 1.186 8.407 ( 0.000 0.000 1.113) 1.113 8.431 ( 0.000 0.000 -1.299) 1.299 9.009 ( 0.000 0.000 9.726) 9.726 9.109 ( 0.000 0.000 0.065) 0.065 9.442 ( 0.000 0.000 15.134) 15.134 9.718 ( 0.000 0.000 -11.597) 11.597 ======================= Grid point 106 (38/48) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -0.513 0.000 10.830) 10.842 1.434 ( 3.787 0.000 -6.137) 7.212 1.585 ( -7.365 0.000 -1.496) 7.515 1.633 ( 4.801 0.000 19.417) 20.002 1.650 ( -5.257 0.000 -6.594) 8.433 1.920 ( -7.181 0.000 4.295) 8.368 1.946 ( 5.283 0.000 -7.046) 8.807 1.964 ( -2.834 0.000 -0.168) 2.839 2.176 ( 6.938 0.000 1.682) 7.139 2.295 ( 8.068 0.000 -6.991) 10.676 2.315 ( 9.171 0.000 1.659) 9.320 2.422 ( 4.627 0.000 -6.235) 7.764 2.506 ( -2.977 0.000 1.034) 3.151 2.568 ( -2.893 0.000 -3.836) 4.805 2.609 ( -0.869 0.000 4.405) 4.490 2.696 ( -3.783 0.000 -1.818) 4.197 2.858 ( 5.711 0.000 7.515) 9.439 2.985 ( 9.806 0.000 2.292) 10.070 3.096 ( -3.981 0.000 10.567) 11.293 3.138 ( 1.998 0.000 13.210) 13.360 3.237 ( -3.825 0.000 -3.105) 4.927 3.250 ( 3.590 0.000 0.603) 3.640 3.301 ( 2.955 0.000 -1.096) 3.151 3.436 ( 4.901 0.000 6.120) 7.841 3.560 ( 5.991 0.000 -5.522) 8.148 3.624 ( 2.377 0.000 -19.376) 19.522 3.897 ( -1.040 0.000 6.411) 6.495 4.015 ( -0.830 0.000 -3.282) 3.385 4.022 ( -4.960 0.000 9.004) 10.280 4.212 ( -3.834 0.000 -8.036) 8.904 4.262 ( -4.943 0.000 8.507) 9.839 4.342 ( -5.497 0.000 2.971) 6.248 4.346 ( 1.382 0.000 3.297) 3.575 4.408 ( 0.704 0.000 -1.985) 2.106 4.476 ( 1.789 0.000 3.575) 3.998 4.569 ( -0.868 0.000 -2.326) 2.483 4.631 ( 1.047 0.000 1.265) 1.642 4.714 ( 0.728 0.000 -4.135) 4.199 4.738 ( -22.221 0.000 14.945) 26.779 5.059 ( -13.900 0.000 12.920) 18.977 5.077 ( -20.367 0.000 -14.493) 24.997 5.290 ( -5.727 0.000 9.564) 11.148 5.330 ( -14.936 0.000 -11.875) 19.081 5.471 ( -0.593 0.000 -5.219) 5.252 6.021 ( 16.765 0.000 16.528) 23.542 6.322 ( 9.327 0.000 -12.280) 15.421 6.537 ( 20.895 0.000 10.900) 23.567 6.758 ( 12.434 0.000 -9.486) 15.640 7.627 ( 8.549 0.000 -1.780) 8.732 7.686 ( 9.679 0.000 -3.739) 10.376 7.750 ( 13.353 0.000 -10.776) 17.158 7.754 ( 13.815 0.000 -13.685) 19.446 7.956 ( 0.079 0.000 1.005) 1.008 7.979 ( -0.037 0.000 -1.197) 1.197 8.406 ( -0.017 0.000 0.895) 0.895 8.427 ( -0.365 0.000 -1.138) 1.195 8.928 ( -7.613 0.000 7.908) 10.977 9.001 ( -10.385 0.000 0.917) 10.426 9.271 ( -16.135 0.000 15.020) 22.044 9.550 ( -15.632 0.000 -11.923) 19.660 ======================= Grid point 107 (39/48) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -0.276 0.000 5.183) 5.190 1.368 ( -8.975 0.000 -4.881) 10.216 1.462 ( -4.442 0.000 -0.805) 4.514 1.559 ( -5.741 0.000 -7.560) 9.493 1.769 ( 8.136 0.000 15.182) 17.225 1.862 ( 3.281 0.000 4.448) 5.528 1.951 ( 3.231 0.000 -3.470) 4.741 2.057 ( 5.135 0.000 -10.784) 11.944 2.316 ( -0.069 0.000 6.395) 6.395 2.403 ( 5.263 0.000 1.058) 5.368 2.405 ( -3.841 0.000 1.250) 4.039 2.457 ( -5.567 0.000 -3.738) 6.705 2.466 ( -4.036 0.000 -2.714) 4.864 2.554 ( 6.283 0.000 -6.433) 8.993 2.647 ( 9.249 0.000 5.559) 10.791 2.731 ( 9.500 0.000 -2.776) 9.897 3.021 ( 7.193 0.000 8.096) 10.830 3.024 ( -2.270 0.000 10.989) 11.221 3.112 ( 0.066 0.000 0.589) 0.592 3.161 ( -3.392 0.000 -2.347) 4.125 3.213 ( 6.644 0.000 16.422) 17.715 3.340 ( 5.118 0.000 -1.719) 5.399 3.355 ( 1.839 0.000 1.562) 2.412 3.558 ( 6.790 0.000 6.427) 9.349 3.682 ( 5.226 0.000 -4.937) 7.189 3.685 ( 3.357 0.000 -14.400) 14.786 3.864 ( -2.273 0.000 1.740) 2.863 3.876 ( -8.019 0.000 8.398) 11.612 3.974 ( -2.825 0.000 -6.492) 7.080 4.105 ( -6.667 0.000 -10.902) 12.779 4.172 ( -3.453 0.000 8.481) 9.156 4.248 ( -3.299 0.000 3.312) 4.675 4.340 ( -10.614 0.000 8.379) 13.523 4.373 ( -0.248 0.000 4.083) 4.090 4.463 ( -0.354 0.000 -4.381) 4.396 4.490 ( -4.811 0.000 -3.631) 6.028 4.495 ( -0.969 0.000 -3.532) 3.663 4.610 ( -21.164 0.000 -17.937) 27.743 4.633 ( -5.906 0.000 3.289) 6.760 4.672 ( -4.089 0.000 -2.214) 4.650 4.837 ( -4.267 0.000 1.824) 4.641 4.948 ( -17.266 0.000 -10.846) 20.390 5.165 ( -5.441 0.000 6.973) 8.845 5.353 ( -8.548 0.000 -10.330) 13.408 6.488 ( 27.424 0.000 18.485) 33.073 6.659 ( 21.730 0.000 2.499) 21.873 7.051 ( 25.966 0.000 13.058) 29.064 7.092 ( 20.518 0.000 7.754) 21.934 7.797 ( 5.890 0.000 2.517) 6.405 7.856 ( 5.028 0.000 -0.334) 5.039 7.956 ( 0.280 0.000 0.515) 0.586 7.967 ( 0.319 0.000 -1.295) 1.334 8.028 ( 11.763 0.000 -17.745) 21.290 8.067 ( 13.118 0.000 -18.544) 22.715 8.408 ( 0.220 0.000 0.302) 0.374 8.419 ( -0.278 0.000 -0.780) 0.828 8.699 ( -18.438 0.000 3.944) 18.855 8.723 ( -11.454 0.000 1.497) 11.551 8.830 ( -24.954 0.000 15.352) 29.298 9.138 ( -22.774 0.000 -14.652) 27.080 ======================= Grid point 108 (40/48) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 0.498 0.000 -0.203) 0.538 1.263 ( -0.473 0.000 -0.381) 0.607 1.348 ( -3.186 0.000 -1.710) 3.616 1.419 ( -6.925 0.000 -6.991) 9.840 1.948 ( 8.884 0.000 8.652) 12.401 2.003 ( 8.193 0.000 3.278) 8.824 2.063 ( 4.913 0.000 -1.923) 5.276 2.099 ( -3.817 0.000 -3.857) 5.426 2.263 ( 1.229 0.000 3.352) 3.570 2.272 ( -5.632 0.000 -0.318) 5.641 2.315 ( -7.229 0.000 -3.930) 8.228 2.352 ( -5.707 0.000 -3.194) 6.540 2.559 ( 6.396 0.000 3.275) 7.186 2.637 ( -0.337 0.000 -2.991) 3.010 2.841 ( 8.892 0.000 8.447) 12.264 2.968 ( 10.080 0.000 -0.377) 10.087 3.014 ( -5.863 0.000 2.311) 6.302 3.033 ( 2.945 0.000 6.169) 6.836 3.099 ( -2.941 0.000 0.243) 2.951 3.110 ( -0.928 0.000 -0.949) 1.327 3.305 ( 1.596 0.000 3.793) 4.115 3.340 ( -2.297 0.000 0.612) 2.377 3.521 ( 11.757 0.000 8.948) 14.775 3.703 ( 6.785 0.000 1.569) 6.964 3.727 ( -4.765 0.000 -5.072) 6.959 3.736 ( 0.894 0.000 -1.223) 1.515 3.793 ( -0.026 0.000 -1.517) 1.518 3.812 ( 2.079 0.000 -0.571) 2.156 3.905 ( -4.489 0.000 -6.699) 8.064 3.920 ( -11.158 0.000 -13.422) 17.454 4.150 ( 2.159 0.000 4.017) 4.560 4.174 ( -3.565 0.000 1.360) 3.816 4.219 ( -0.589 0.000 -1.435) 1.551 4.224 ( -8.113 0.000 -3.506) 8.838 4.350 ( -5.824 0.000 -4.904) 7.614 4.411 ( -8.550 0.000 -10.170) 13.287 4.460 ( 1.200 0.000 -0.864) 1.478 4.478 ( 0.141 0.000 -1.347) 1.354 4.517 ( -0.975 0.000 1.155) 1.512 4.546 ( -4.039 0.000 -2.453) 4.725 4.804 ( -0.032 0.000 0.368) 0.369 4.813 ( -0.701 0.000 -0.403) 0.809 5.105 ( 0.327 0.000 0.209) 0.388 5.184 ( -6.915 0.000 -6.958) 9.810 7.046 ( 22.490 0.000 20.762) 30.609 7.097 ( 16.700 0.000 15.137) 22.540 7.469 ( 18.023 0.000 16.909) 24.713 7.613 ( 21.245 0.000 18.021) 27.859 7.803 ( -2.563 0.000 1.940) 3.215 7.868 ( -1.438 0.000 0.417) 1.497 7.956 ( -0.740 0.000 0.384) 0.834 7.969 ( 0.624 0.000 -0.873) 1.073 8.050 ( -14.934 0.000 -12.293) 19.343 8.175 ( -14.850 0.000 -15.285) 21.311 8.383 ( 0.345 0.000 0.634) 0.722 8.414 ( 0.526 0.000 -0.698) 0.874 8.421 ( 0.074 0.000 -1.178) 1.180 8.488 ( 0.623 0.000 1.181) 1.335 8.512 ( -8.391 0.000 -8.155) 11.701 8.707 ( -17.260 0.000 -17.087) 24.287 ======================= Grid point 112 (41/48) ======================= q-point: ( 0.00 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 0.000 -14.253 10.553) 17.735 1.274 ( 0.000 -0.603 1.089) 1.245 1.526 ( 0.000 -9.412 -3.060) 9.896 1.567 ( 0.000 -0.085 -3.093) 3.094 1.743 ( 0.000 0.388 2.448) 2.478 1.795 ( 0.000 -7.194 -2.047) 7.479 2.020 ( 0.000 1.740 1.895) 2.573 2.109 ( 0.000 1.521 -5.264) 5.479 2.151 ( 0.000 2.332 6.747) 7.139 2.223 ( 0.000 2.887 -2.166) 3.610 2.312 ( 0.000 9.380 2.258) 9.648 2.375 ( 0.000 0.182 0.447) 0.483 2.528 ( 0.000 -0.907 -0.044) 0.908 2.548 ( 0.000 -0.533 -1.939) 2.011 2.669 ( 0.000 3.548 -0.467) 3.579 2.750 ( 0.000 -2.630 -4.035) 4.817 2.791 ( 0.000 -1.844 5.014) 5.342 2.827 ( 0.000 -0.260 -3.203) 3.214 3.024 ( 0.000 -6.801 3.961) 7.870 3.069 ( 0.000 -8.790 -0.688) 8.817 3.146 ( 0.000 2.786 19.453) 19.652 3.329 ( 0.000 5.484 7.361) 9.179 3.474 ( 0.000 6.047 -2.485) 6.538 3.524 ( 0.000 14.715 3.986) 15.245 3.578 ( 0.000 1.148 -13.449) 13.498 3.656 ( 0.000 11.237 -9.719) 14.856 3.915 ( 0.000 0.776 6.672) 6.717 4.022 ( 0.000 0.487 -1.361) 1.446 4.084 ( 0.000 1.547 6.856) 7.028 4.235 ( 0.000 -3.323 -2.443) 4.124 4.338 ( 0.000 -3.818 3.038) 4.879 4.367 ( 0.000 2.966 -2.487) 3.871 4.452 ( 0.000 -0.849 7.361) 7.410 4.456 ( 0.000 -2.244 5.482) 5.923 4.530 ( 0.000 13.002 0.990) 13.039 4.572 ( 0.000 -2.858 -5.551) 6.243 4.672 ( 0.000 17.342 0.843) 17.362 4.698 ( 0.000 4.214 -2.849) 5.087 5.138 ( 0.000 1.849 13.523) 13.649 5.208 ( 0.000 -1.418 13.421) 13.496 5.346 ( 0.000 2.425 2.775) 3.686 5.383 ( 0.000 2.107 6.104) 6.458 5.386 ( 0.000 2.446 7.241) 7.643 5.469 ( 0.000 -0.520 -3.531) 3.569 5.832 ( 0.000 -0.668 14.498) 14.514 6.216 ( 0.000 -3.975 -14.746) 15.273 6.291 ( 0.000 -2.265 -6.544) 6.924 6.583 ( 0.000 -4.344 -24.021) 24.411 7.525 ( 0.000 -0.219 -3.520) 3.527 7.549 ( 0.000 -1.037 -5.401) 5.500 7.594 ( 0.000 0.560 -6.933) 6.955 7.600 ( 0.000 0.713 -7.786) 7.818 7.875 ( 0.000 -6.805 -0.164) 6.807 7.878 ( 0.000 -8.499 -0.416) 8.509 8.142 ( 0.000 -20.184 1.837) 20.268 8.171 ( 0.000 -18.100 -0.981) 18.126 9.242 ( 0.000 15.724 3.948) 16.212 9.253 ( 0.000 10.137 3.081) 10.595 9.468 ( 0.000 1.951 14.172) 14.305 9.724 ( 0.000 -0.103 -10.633) 10.633 ======================= Grid point 113 (42/48) ======================= q-point: ( 0.14 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 3.219 -13.812 9.057) 16.828 1.303 ( 2.237 1.601 2.972) 4.050 1.451 ( -5.085 -9.758 -4.541) 11.904 1.553 ( -2.546 2.775 -8.122) 8.952 1.795 ( 3.567 0.572 2.612) 4.458 1.822 ( 1.320 -6.919 -0.373) 7.054 1.989 ( -6.054 5.229 5.313) 9.604 2.047 ( 1.277 1.992 -0.384) 2.397 2.216 ( 4.859 0.310 0.965) 4.963 2.286 ( 5.173 -1.164 -3.249) 6.219 2.332 ( 1.083 0.664 4.171) 4.360 2.435 ( 6.337 2.847 -2.812) 7.494 2.486 ( -1.629 -2.186 -3.436) 4.386 2.512 ( -1.789 -0.094 -3.606) 4.027 2.697 ( -0.999 4.254 1.602) 4.654 2.718 ( -0.755 2.019 0.490) 2.210 2.833 ( 6.737 -1.806 7.796) 10.461 2.978 ( 6.189 -1.054 0.596) 6.306 3.033 ( 2.571 -4.421 0.380) 5.128 3.094 ( 2.743 -7.595 -1.881) 8.291 3.170 ( 2.106 3.490 19.556) 19.976 3.306 ( -1.847 3.899 6.769) 8.027 3.454 ( -2.186 7.125 -5.043) 8.999 3.549 ( 3.154 8.962 5.091) 10.779 3.602 ( 2.289 1.401 -11.781) 12.083 3.708 ( 4.154 9.515 -7.595) 12.863 3.906 ( -0.855 0.885 4.993) 5.143 4.016 ( -1.396 0.064 -3.085) 3.387 4.025 ( -5.391 -0.216 8.265) 9.870 4.183 ( -4.268 -2.801 -1.260) 5.259 4.319 ( -2.143 2.152 -0.515) 3.080 4.339 ( -3.755 0.892 4.065) 5.605 4.403 ( 1.340 -1.392 1.744) 2.603 4.483 ( -2.496 5.101 -1.494) 5.872 4.540 ( 1.471 -0.714 3.094) 3.500 4.613 ( 2.029 6.107 -2.108) 6.771 4.646 ( -2.528 11.842 4.023) 12.760 4.667 ( -6.059 2.174 2.755) 7.002 4.832 ( -13.074 7.499 6.457) 16.397 5.052 ( -13.489 0.131 11.915) 17.999 5.104 ( -19.270 2.376 -13.615) 23.714 5.309 ( -14.353 -1.743 -11.262) 18.327 5.340 ( -4.585 4.241 8.494) 10.544 5.496 ( -0.323 1.854 -4.327) 4.719 6.016 ( 16.202 -0.224 15.606) 22.497 6.296 ( 8.415 -2.063 -11.367) 14.292 6.482 ( 19.307 -5.956 10.882) 22.949 6.702 ( 11.154 -6.039 -9.558) 15.882 7.627 ( 8.755 -0.083 -1.809) 8.940 7.674 ( 9.895 -1.156 -3.638) 10.606 7.732 ( 9.915 -1.885 -7.102) 12.341 7.753 ( 12.738 -0.284 -12.017) 17.514 7.879 ( 0.221 -8.108 -0.196) 8.114 7.899 ( 3.706 -4.448 -3.422) 6.725 8.133 ( -0.843 -19.870 2.250) 20.015 8.170 ( 0.101 -17.381 -1.485) 17.444 9.149 ( -9.818 10.102 3.776) 14.584 9.164 ( -7.416 15.098 2.164) 16.959 9.308 ( -15.163 2.889 14.109) 20.912 9.569 ( -14.371 1.143 -11.246) 18.284 ======================= Grid point 114 (43/48) ======================= q-point: ( 0.29 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -0.331 -5.393 3.797) 6.604 1.319 ( -6.979 -5.319 -5.614) 10.417 1.363 ( 3.050 2.109 3.963) 5.428 1.514 ( -1.588 1.623 -9.477) 9.745 1.790 ( -1.519 -2.875 6.008) 6.832 1.861 ( 3.081 -2.902 -0.500) 4.262 1.964 ( 2.636 1.641 3.766) 4.881 2.088 ( 2.466 -2.099 -5.850) 6.687 2.258 ( -6.412 -5.039 4.700) 9.413 2.318 ( -0.207 -2.282 2.074) 3.091 2.358 ( 0.687 -3.127 -2.943) 4.349 2.440 ( 2.467 -0.127 -5.407) 5.945 2.572 ( 3.579 6.457 2.750) 7.878 2.644 ( 9.683 4.144 -1.339) 10.617 2.692 ( 3.514 4.897 3.920) 7.190 2.777 ( 7.981 3.946 -2.934) 9.374 2.961 ( -0.817 -3.808 8.444) 9.299 3.003 ( 4.309 -1.827 7.646) 8.964 3.079 ( 1.294 -5.010 -0.679) 5.218 3.158 ( -0.350 1.302 -2.091) 2.488 3.229 ( 0.880 0.461 12.928) 12.967 3.315 ( 5.924 -0.680 4.428) 7.427 3.405 ( -1.966 3.705 -2.684) 4.979 3.621 ( 2.397 0.970 -0.194) 2.593 3.679 ( 4.371 2.947 -3.569) 6.366 3.777 ( 2.677 4.387 0.749) 5.194 3.891 ( -5.172 0.793 1.234) 5.376 3.906 ( -1.767 5.026 1.780) 5.617 3.949 ( -3.192 -2.133 -5.845) 6.993 4.090 ( -3.978 -2.141 -3.239) 5.559 4.233 ( -6.094 4.721 0.909) 7.763 4.279 ( -2.397 3.365 3.409) 5.356 4.375 ( -10.057 2.536 4.323) 11.237 4.412 ( -3.866 -2.457 -2.902) 5.422 4.456 ( -0.956 0.881 -2.329) 2.667 4.534 ( -3.368 4.740 1.239) 5.945 4.587 ( -5.638 0.744 -0.531) 5.712 4.619 ( -10.997 7.494 -10.072) 16.690 4.693 ( -2.750 6.468 0.109) 7.029 4.753 ( -5.407 13.001 -6.390) 15.463 4.831 ( -6.152 1.512 1.628) 6.541 4.938 ( -17.125 -0.136 -10.376) 20.024 5.243 ( -4.102 6.808 6.171) 10.062 5.404 ( -6.832 4.372 -8.647) 11.855 6.441 ( 23.806 -4.000 15.885) 28.898 6.586 ( 18.097 -6.390 1.969) 19.292 6.956 ( 24.235 -10.141 12.351) 29.030 7.004 ( 17.655 -9.405 6.023) 20.891 7.802 ( 5.764 0.464 1.881) 6.081 7.828 ( 1.151 -6.792 0.287) 6.894 7.848 ( 4.016 -1.278 -1.825) 4.593 7.900 ( 3.646 -5.502 3.709) 7.571 7.984 ( 5.301 -9.071 -11.058) 15.254 8.091 ( 8.101 -5.076 -8.875) 13.044 8.141 ( 6.721 -9.781 -4.001) 12.524 8.219 ( 7.105 -8.104 -6.676) 12.677 8.869 ( -18.051 8.714 6.998) 21.231 8.891 ( -22.694 5.659 12.716) 26.622 8.964 ( -11.413 13.656 -3.266) 18.094 9.187 ( -21.487 3.764 -14.406) 26.142 ======================= Grid point 115 (44/48) ======================= q-point: ( 0.43 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -0.301 -1.926 0.304) 1.973 1.216 ( -2.569 -1.410 -1.916) 3.501 1.401 ( 1.464 6.051 -1.108) 6.324 1.456 ( -3.591 4.958 -6.150) 8.678 1.847 ( 6.504 -8.006 7.185) 12.570 1.962 ( 6.277 -8.756 -2.508) 11.062 1.979 ( -3.491 -8.237 4.091) 9.837 2.089 ( -3.997 -11.005 -4.046) 12.388 2.168 ( -0.008 4.960 0.527) 4.988 2.218 ( -4.421 3.804 -2.785) 6.463 2.402 ( 2.256 2.993 1.878) 4.192 2.454 ( -2.037 2.693 -2.036) 3.943 2.646 ( 5.010 7.195 5.421) 10.308 2.734 ( -1.364 7.408 -1.774) 7.739 2.845 ( 7.751 0.702 7.660) 10.920 2.929 ( 1.734 -3.398 1.726) 4.187 2.965 ( 3.331 -0.705 3.537) 4.909 3.011 ( -2.700 -3.426 1.087) 4.495 3.105 ( 1.296 2.384 -0.608) 2.781 3.157 ( 2.059 0.681 1.347) 2.553 3.252 ( 1.386 -4.771 2.464) 5.546 3.320 ( -3.907 -1.064 -3.894) 5.618 3.509 ( 8.680 -2.533 5.521) 10.594 3.622 ( -0.607 -4.754 1.005) 4.897 3.725 ( -0.486 -0.080 -5.903) 5.923 3.755 ( -8.311 -3.100 -6.105) 10.768 3.816 ( -0.169 2.365 0.420) 2.408 3.852 ( -1.485 2.251 -2.138) 3.441 3.966 ( 4.226 6.771 0.415) 7.992 4.055 ( -1.296 8.359 -9.371) 12.624 4.134 ( 0.002 0.032 4.407) 4.407 4.216 ( -3.339 2.783 1.950) 4.764 4.246 ( -4.126 2.653 -2.133) 5.349 4.257 ( -7.201 1.615 -5.245) 9.054 4.350 ( -4.111 0.582 -5.683) 7.038 4.407 ( -5.918 -0.124 -10.290) 11.871 4.515 ( -0.194 0.995 2.031) 2.270 4.537 ( -2.013 1.183 0.067) 2.336 4.643 ( -0.942 16.422 -0.934) 16.475 4.667 ( -2.290 14.856 -2.000) 15.164 4.789 ( -0.031 1.538 0.434) 1.598 4.799 ( -0.556 0.652 -0.228) 0.886 5.201 ( 0.511 8.423 0.421) 8.449 5.268 ( -5.646 7.351 -5.676) 10.869 6.883 ( 15.392 -13.159 14.191) 24.727 6.922 ( 11.043 -14.189 9.951) 20.550 7.339 ( 14.556 -14.718 13.601) 24.769 7.403 ( 13.490 -20.200 12.234) 27.197 7.808 ( -0.889 0.199 1.322) 1.606 7.846 ( 0.027 -3.426 0.175) 3.430 7.865 ( -0.418 -0.774 -0.402) 0.967 7.939 ( -6.316 -10.901 -5.777) 13.859 8.017 ( 7.060 2.751 7.617) 10.744 8.193 ( 4.192 -3.650 4.197) 6.965 8.330 ( -7.445 10.259 -2.994) 13.024 8.380 ( 0.533 -0.075 0.579) 0.791 8.462 ( 2.487 -1.749 -1.446) 3.367 8.590 ( -4.430 8.098 -4.480) 10.260 8.728 ( -11.307 9.967 -11.562) 18.996 8.761 ( -18.362 4.890 -18.205) 26.315 ======================= Grid point 119 (45/48) ======================= q-point: ( 0.00 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 0.000 -0.809 2.418) 2.550 1.092 ( 0.000 -11.312 -8.806) 14.336 1.562 ( 0.000 6.864 4.826) 8.390 1.569 ( 0.000 1.102 0.803) 1.363 1.652 ( 0.000 -5.371 -2.965) 6.135 1.702 ( 0.000 -4.180 -4.264) 5.971 2.052 ( 0.000 1.588 0.866) 1.809 2.087 ( 0.000 -1.890 -1.812) 2.618 2.190 ( 0.000 1.305 3.274) 3.524 2.216 ( 0.000 -1.735 0.962) 1.984 2.456 ( 0.000 4.571 2.632) 5.275 2.473 ( 0.000 5.298 1.761) 5.583 2.524 ( 0.000 -2.181 -2.537) 3.345 2.524 ( 0.000 -0.105 -0.897) 0.903 2.703 ( 0.000 -0.378 0.778) 0.865 2.719 ( 0.000 1.610 1.052) 1.923 2.761 ( 0.000 -0.932 0.555) 1.084 2.810 ( 0.000 -2.606 -3.228) 4.149 2.915 ( 0.000 -2.865 1.778) 3.371 2.924 ( 0.000 -4.018 1.586) 4.320 3.256 ( 0.000 6.864 16.377) 17.758 3.368 ( 0.000 -2.542 11.096) 11.384 3.565 ( 0.000 2.377 -7.028) 7.420 3.576 ( 0.000 0.268 -11.810) 11.813 3.815 ( 0.000 10.491 8.298) 13.376 3.850 ( 0.000 4.345 2.562) 5.044 3.941 ( 0.000 3.450 0.254) 3.459 4.050 ( 0.000 0.363 -5.935) 5.946 4.122 ( 0.000 0.708 5.976) 6.018 4.168 ( 0.000 -3.016 2.621) 3.995 4.260 ( 0.000 0.422 1.447) 1.508 4.371 ( 0.000 -3.744 -6.019) 7.088 4.399 ( 0.000 -3.386 6.494) 7.323 4.399 ( 0.000 -2.990 6.277) 6.953 4.515 ( 0.000 1.497 -4.738) 4.969 4.572 ( 0.000 -2.865 -7.105) 7.661 5.072 ( 0.000 18.966 8.291) 20.699 5.100 ( 0.000 12.799 8.722) 15.488 5.194 ( 0.000 1.495 10.148) 10.258 5.199 ( 0.000 7.708 5.665) 9.565 5.388 ( 0.000 0.921 5.319) 5.398 5.399 ( 0.000 -1.919 4.424) 4.822 5.426 ( 0.000 0.725 0.988) 1.226 5.448 ( 0.000 -1.525 -1.477) 2.123 5.857 ( 0.000 4.899 13.389) 14.257 6.061 ( 0.000 -11.910 6.098) 13.380 6.268 ( 0.000 2.596 -20.627) 20.790 6.426 ( 0.000 -10.508 -22.312) 24.663 7.523 ( 0.000 0.110 -4.466) 4.468 7.531 ( 0.000 -0.686 -5.174) 5.219 7.605 ( 0.000 0.438 -6.626) 6.641 7.609 ( 0.000 0.109 -7.107) 7.108 7.719 ( 0.000 -5.042 -0.263) 5.049 7.735 ( 0.000 -5.900 -1.524) 6.093 7.822 ( 0.000 -7.741 -0.009) 7.741 7.853 ( 0.000 -10.015 -2.690) 10.370 9.424 ( 0.000 5.925 7.523) 9.576 9.487 ( 0.000 -0.235 10.991) 10.994 9.524 ( 0.000 10.713 -1.623) 10.835 9.682 ( 0.000 -4.644 -7.291) 8.644 ======================= Grid point 120 (46/48) ======================= q-point: ( 0.14 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 4.953 -0.873 1.911) 5.380 1.126 ( 3.074 -10.095 -7.890) 13.176 1.540 ( -0.147 8.842 3.951) 9.686 1.632 ( 1.644 5.194 -4.337) 6.963 1.683 ( 3.274 -6.286 1.271) 7.201 1.757 ( 3.709 -4.259 -3.904) 6.865 2.015 ( -7.389 -0.949 1.669) 7.635 2.041 ( -3.340 -1.626 -1.401) 3.970 2.208 ( 3.148 -0.047 3.391) 4.627 2.231 ( 1.247 -2.696 4.081) 5.048 2.351 ( -4.139 1.976 -1.240) 4.752 2.413 ( -4.023 -3.705 -4.930) 7.364 2.531 ( 5.914 5.121 2.097) 8.099 2.573 ( 4.810 2.114 -0.726) 5.304 2.726 ( 0.616 -0.015 2.374) 2.452 2.748 ( 0.324 -0.873 0.958) 1.336 2.838 ( 6.852 3.374 5.725) 9.545 2.932 ( 1.663 -4.424 2.328) 5.268 2.961 ( 3.198 -1.983 0.898) 3.869 2.974 ( 10.095 -2.526 -5.591) 11.813 3.279 ( 1.803 5.991 15.151) 16.392 3.355 ( -1.842 -0.371 10.521) 10.687 3.550 ( -2.097 2.418 -6.337) 7.100 3.573 ( -0.334 -0.862 -9.793) 9.837 3.763 ( -1.629 7.639 8.531) 11.567 3.881 ( -2.900 -3.890 4.915) 6.907 3.890 ( 0.236 7.783 -3.732) 8.635 4.019 ( -3.944 -2.764 -6.842) 8.367 4.048 ( -3.624 4.086 6.594) 8.562 4.122 ( -4.565 -2.653 1.809) 5.582 4.305 ( 3.015 -0.179 1.448) 3.349 4.369 ( 0.663 -3.166 -4.570) 5.599 4.388 ( -0.428 2.754 4.185) 5.028 4.472 ( 2.804 -4.432 4.591) 6.970 4.488 ( -2.244 2.075 -4.455) 5.403 4.561 ( -1.674 -4.208 -3.747) 5.878 4.854 ( -16.755 5.199 12.763) 21.695 4.909 ( -13.597 1.648 11.335) 17.778 5.100 ( -4.914 14.448 -1.647) 15.349 5.157 ( -15.763 2.510 -11.642) 19.756 5.240 ( -3.151 18.112 -0.517) 18.391 5.293 ( -9.166 3.912 -5.574) 11.419 5.401 ( -1.758 -0.659 6.156) 6.436 5.498 ( 0.887 -3.651 -2.075) 4.292 6.049 ( 15.177 5.258 13.569) 21.027 6.257 ( 15.526 -9.023 7.194) 19.345 6.307 ( 6.554 -1.106 -5.791) 8.815 6.495 ( 7.244 -13.400 -9.862) 18.147 7.617 ( 7.845 -0.931 0.226) 7.903 7.633 ( 7.986 -2.662 0.553) 8.437 7.691 ( 4.545 -0.905 -1.623) 4.910 7.721 ( 6.243 -3.358 -4.490) 8.391 7.747 ( 3.801 -2.345 -2.843) 5.294 7.793 ( 4.611 -7.220 -3.158) 9.130 7.860 ( 7.261 -2.832 -7.670) 10.935 7.894 ( 6.188 -6.989 -7.803) 12.167 9.307 ( -11.077 4.981 7.852) 14.462 9.349 ( -13.095 0.602 11.293) 17.302 9.427 ( -9.115 9.816 -3.294) 13.795 9.557 ( -11.701 -3.115 -8.362) 14.715 ======================= Grid point 121 (47/48) ======================= q-point: ( 0.29 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 7.572 0.883 0.604) 7.648 1.205 ( 4.344 -3.777 -4.386) 7.237 1.533 ( -0.847 10.787 1.472) 10.920 1.622 ( -2.113 6.547 -7.177) 9.941 1.728 ( -0.255 -2.450 3.099) 3.959 1.790 ( -0.936 -3.214 -2.502) 4.179 1.857 ( -5.589 -8.050 3.778) 10.504 1.929 ( -5.304 -10.255 -2.999) 11.929 2.258 ( 1.286 2.953 4.454) 5.497 2.302 ( 4.425 -0.850 2.628) 5.217 2.335 ( 0.714 0.937 -2.450) 2.719 2.394 ( 1.379 -3.585 -4.164) 5.665 2.681 ( 7.055 4.234 4.850) 9.551 2.720 ( 8.631 1.834 2.407) 9.146 2.788 ( 4.837 3.552 3.672) 7.036 2.821 ( 6.770 -0.337 2.199) 7.126 2.922 ( 3.072 -0.353 4.007) 5.061 2.951 ( 0.701 -3.335 1.064) 3.570 3.021 ( 1.377 1.975 0.704) 2.508 3.113 ( 2.902 -5.033 -4.599) 7.410 3.266 ( -5.694 3.163 8.806) 10.953 3.315 ( -0.817 -0.864 7.644) 7.736 3.492 ( -1.064 4.824 -3.242) 5.909 3.584 ( 1.450 -3.668 -6.180) 7.331 3.732 ( -3.406 2.943 4.725) 6.526 3.813 ( -3.060 -3.334 -0.352) 4.539 3.898 ( -0.799 1.845 -0.876) 2.193 3.916 ( -4.670 0.218 -3.419) 5.792 4.017 ( -0.701 2.950 2.072) 3.672 4.054 ( 0.746 -0.959 3.497) 3.702 4.294 ( -5.122 2.009 -3.246) 6.388 4.335 ( -2.021 -0.610 -0.681) 2.219 4.383 ( -4.590 1.728 -2.359) 5.442 4.414 ( -6.179 0.859 -0.410) 6.251 4.456 ( -2.652 0.264 -0.232) 2.676 4.508 ( -1.726 -3.642 -0.727) 4.095 4.616 ( -6.885 2.599 0.626) 7.386 4.675 ( -8.192 -1.803 -3.693) 9.165 4.792 ( -13.248 3.040 -6.008) 14.861 4.856 ( -14.531 -2.486 -9.924) 17.771 5.172 ( -0.705 21.395 2.765) 21.585 5.233 ( -1.268 22.267 -2.547) 22.449 5.367 ( -1.180 2.396 4.666) 5.377 5.470 ( -2.868 -0.705 -4.743) 5.587 6.394 ( 17.081 2.544 10.908) 20.426 6.487 ( 11.708 0.394 1.267) 11.782 6.638 ( 17.430 -18.764 9.861) 27.443 6.704 ( 11.805 -17.864 2.406) 21.548 7.728 ( 3.009 -2.166 3.410) 5.037 7.763 ( 3.663 -5.842 3.295) 7.642 7.811 ( 2.367 -1.474 -2.235) 3.573 7.817 ( 4.561 -0.043 -0.475) 4.586 7.846 ( 8.053 -1.925 6.330) 10.422 7.859 ( 7.664 -6.485 8.324) 13.042 8.141 ( 16.051 0.389 -17.423) 23.693 8.150 ( 15.424 -0.925 -15.898) 22.170 8.981 ( -21.642 3.526 11.192) 24.618 8.997 ( -18.476 2.366 8.136) 20.326 9.176 ( -14.623 6.835 -7.854) 17.951 9.239 ( -18.305 0.361 -12.038) 21.911 ======================= Grid point 122 (48/48) ======================= q-point: ( 0.43 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 3.062 7.929 -0.659) 8.525 1.287 ( 3.652 8.650 -0.702) 9.415 1.517 ( 0.265 0.613 -0.569) 0.877 1.562 ( -3.292 0.165 -4.879) 5.889 1.701 ( -0.412 -1.233 3.502) 3.736 1.732 ( -3.253 -5.338 1.419) 6.411 1.822 ( 1.024 -7.967 -0.640) 8.058 1.859 ( -2.332 -10.766 -3.333) 11.509 2.286 ( 1.461 5.831 2.216) 6.407 2.315 ( -1.228 4.934 -0.379) 5.099 2.390 ( 2.792 -3.747 1.701) 4.973 2.419 ( 0.169 -4.862 -0.327) 4.876 2.794 ( 4.319 6.211 7.536) 10.678 2.870 ( 1.031 1.551 7.998) 8.212 2.881 ( 3.878 3.124 4.703) 6.849 2.898 ( 3.659 1.047 1.813) 4.215 2.958 ( -0.569 0.657 -1.470) 1.708 2.992 ( -0.702 3.259 0.707) 3.408 3.063 ( 3.206 -5.769 0.658) 6.633 3.124 ( -1.726 -6.982 -1.214) 7.294 3.206 ( 4.993 4.302 -0.384) 6.601 3.302 ( 3.275 -3.124 -6.778) 8.150 3.441 ( -7.532 0.244 -1.952) 7.785 3.527 ( -9.158 -5.889 -6.985) 12.936 3.713 ( 2.765 1.786 0.743) 3.375 3.752 ( 1.934 -0.485 -1.177) 2.315 3.827 ( -3.814 0.521 -0.767) 3.925 3.858 ( -4.218 -1.462 -2.719) 5.227 4.069 ( 6.174 3.743 3.806) 8.162 4.122 ( 4.167 -1.143 2.897) 5.202 4.192 ( -4.578 4.046 -3.906) 7.252 4.243 ( -6.599 -0.943 -1.039) 6.746 4.290 ( -2.022 2.650 -4.908) 5.933 4.301 ( -3.349 1.796 -4.775) 6.103 4.359 ( -5.227 -0.041 -7.090) 8.809 4.384 ( -6.067 -2.161 -8.822) 10.923 4.566 ( 1.024 4.079 1.983) 4.650 4.592 ( -1.137 3.678 -0.416) 3.872 4.677 ( -1.111 -4.101 1.152) 4.402 4.697 ( -2.692 -3.971 -0.725) 4.853 5.179 ( 0.976 22.783 1.132) 22.832 5.205 ( -1.426 23.073 -1.234) 23.150 5.363 ( 0.950 3.994 1.002) 4.226 5.406 ( -2.965 2.790 -2.889) 4.992 6.671 ( 8.124 -2.964 7.406) 11.386 6.689 ( 5.941 -3.816 5.292) 8.824 6.905 ( 7.128 -23.237 6.466) 25.151 6.909 ( 6.479 -23.174 5.952) 24.788 7.794 ( 3.205 -0.475 3.457) 4.738 7.811 ( 1.940 -2.414 2.215) 3.807 7.833 ( -0.524 0.753 -0.194) 0.937 7.851 ( -0.392 -0.881 -0.433) 1.057 8.071 ( 15.374 2.052 15.891) 22.205 8.114 ( 15.308 -2.655 15.108) 21.671 8.385 ( -0.502 0.940 1.469) 1.815 8.417 ( -2.114 -2.094 2.829) 4.106 8.564 ( -4.435 9.096 -9.148) 13.642 8.667 ( -4.894 -0.725 -6.942) 8.525 8.853 ( -18.141 3.575 -17.855) 25.704 8.866 ( -15.148 2.807 -14.741) 21.323 =================== 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 3/14700 10.0 92.736 106.725 80.934 0.000 0.000 -0.000 3/14700 20.0 14.804 17.368 11.893 0.000 0.000 0.000 3/14700 30.0 6.518 7.561 5.077 0.000 0.000 0.000 3/14700 40.0 4.128 4.675 3.241 0.000 0.000 0.000 3/14700 50.0 3.117 3.445 2.503 0.000 0.000 0.000 3/14700 60.0 2.584 2.792 2.125 0.000 0.000 0.000 3/14700 70.0 2.254 2.387 1.891 0.000 0.000 0.000 3/14700 80.0 2.023 2.106 1.725 0.000 0.000 0.000 3/14700 90.0 1.848 1.896 1.594 0.000 0.000 0.000 3/14700 100.0 1.706 1.730 1.486 0.000 0.000 0.000 3/14700 110.0 1.587 1.594 1.392 0.000 0.000 0.000 3/14700 120.0 1.485 1.479 1.310 0.000 0.000 0.000 3/14700 130.0 1.396 1.381 1.236 0.000 0.000 0.000 3/14700 140.0 1.316 1.295 1.170 0.000 0.000 0.000 3/14700 150.0 1.246 1.219 1.110 0.000 0.000 0.000 3/14700 160.0 1.182 1.152 1.056 0.000 0.000 0.000 3/14700 170.0 1.124 1.092 1.006 0.000 0.000 0.000 3/14700 180.0 1.071 1.038 0.961 0.000 0.000 0.000 3/14700 190.0 1.023 0.988 0.919 0.000 0.000 0.000 3/14700 200.0 0.979 0.944 0.880 0.000 0.000 0.000 3/14700 210.0 0.938 0.903 0.845 0.000 0.000 0.000 3/14700 220.0 0.901 0.865 0.812 0.000 0.000 0.000 3/14700 230.0 0.866 0.831 0.781 0.000 0.000 0.000 3/14700 240.0 0.834 0.799 0.752 0.000 0.000 0.000 3/14700 250.0 0.804 0.769 0.726 0.000 0.000 0.000 3/14700 260.0 0.776 0.741 0.701 0.000 0.000 0.000 3/14700 270.0 0.750 0.716 0.678 0.000 0.000 0.000 3/14700 280.0 0.725 0.692 0.656 0.000 0.000 0.000 3/14700 290.0 0.702 0.669 0.635 0.000 0.000 0.000 3/14700 300.0 0.681 0.648 0.616 0.000 0.000 0.000 3/14700 310.0 0.660 0.628 0.598 0.000 0.000 0.000 3/14700 320.0 0.641 0.610 0.580 0.000 0.000 0.000 3/14700 330.0 0.623 0.592 0.564 0.000 0.000 0.000 3/14700 340.0 0.606 0.575 0.549 0.000 0.000 0.000 3/14700 350.0 0.589 0.560 0.534 0.000 0.000 0.000 3/14700 360.0 0.574 0.545 0.520 0.000 0.000 0.000 3/14700 370.0 0.559 0.531 0.507 0.000 0.000 0.000 3/14700 380.0 0.545 0.517 0.494 0.000 0.000 0.000 3/14700 390.0 0.532 0.505 0.482 0.000 0.000 0.000 3/14700 400.0 0.519 0.492 0.471 0.000 0.000 0.000 3/14700 410.0 0.507 0.481 0.460 0.000 0.000 0.000 3/14700 420.0 0.496 0.470 0.450 0.000 0.000 0.000 3/14700 430.0 0.485 0.459 0.440 0.000 0.000 0.000 3/14700 440.0 0.474 0.449 0.430 0.000 0.000 0.000 3/14700 450.0 0.464 0.439 0.421 0.000 0.000 0.000 3/14700 460.0 0.454 0.430 0.412 0.000 0.000 0.000 3/14700 470.0 0.445 0.421 0.404 0.000 0.000 0.000 3/14700 480.0 0.436 0.413 0.396 0.000 0.000 0.000 3/14700 490.0 0.427 0.404 0.388 0.000 0.000 0.000 3/14700 500.0 0.419 0.397 0.381 0.000 0.000 0.000 3/14700 510.0 0.411 0.389 0.373 0.000 0.000 0.000 3/14700 520.0 0.404 0.382 0.366 0.000 0.000 0.000 3/14700 530.0 0.396 0.375 0.360 0.000 0.000 0.000 3/14700 540.0 0.389 0.368 0.353 0.000 0.000 0.000 3/14700 550.0 0.382 0.361 0.347 0.000 0.000 0.000 3/14700 560.0 0.375 0.355 0.341 0.000 0.000 0.000 3/14700 570.0 0.369 0.349 0.335 0.000 0.000 0.000 3/14700 580.0 0.363 0.343 0.330 0.000 0.000 0.000 3/14700 590.0 0.357 0.337 0.324 0.000 0.000 0.000 3/14700 600.0 0.351 0.332 0.319 0.000 0.000 0.000 3/14700 610.0 0.345 0.327 0.314 0.000 0.000 0.000 3/14700 620.0 0.340 0.321 0.309 0.000 0.000 0.000 3/14700 630.0 0.335 0.316 0.304 0.000 0.000 0.000 3/14700 640.0 0.330 0.311 0.300 0.000 0.000 0.000 3/14700 650.0 0.325 0.307 0.295 0.000 0.000 0.000 3/14700 660.0 0.320 0.302 0.291 0.000 0.000 0.000 3/14700 670.0 0.315 0.298 0.286 0.000 0.000 0.000 3/14700 680.0 0.311 0.293 0.282 0.000 0.000 0.000 3/14700 690.0 0.306 0.289 0.278 0.000 0.000 0.000 3/14700 700.0 0.302 0.285 0.274 0.000 0.000 0.000 3/14700 710.0 0.298 0.281 0.271 0.000 0.000 0.000 3/14700 720.0 0.294 0.277 0.267 0.000 0.000 0.000 3/14700 730.0 0.290 0.274 0.263 0.000 0.000 0.000 3/14700 740.0 0.286 0.270 0.260 0.000 0.000 0.000 3/14700 750.0 0.282 0.266 0.257 0.000 0.000 0.000 3/14700 760.0 0.279 0.263 0.253 0.000 0.000 0.000 3/14700 770.0 0.275 0.260 0.250 0.000 0.000 0.000 3/14700 780.0 0.271 0.256 0.247 0.000 0.000 0.000 3/14700 790.0 0.268 0.253 0.244 0.000 0.000 0.000 3/14700 800.0 0.265 0.250 0.241 0.000 0.000 0.000 3/14700 810.0 0.262 0.247 0.238 0.000 0.000 0.000 3/14700 820.0 0.258 0.244 0.235 0.000 0.000 0.000 3/14700 830.0 0.255 0.241 0.232 0.000 0.000 0.000 3/14700 840.0 0.252 0.238 0.229 0.000 0.000 0.000 3/14700 850.0 0.249 0.236 0.227 0.000 0.000 0.000 3/14700 860.0 0.247 0.233 0.224 0.000 0.000 0.000 3/14700 870.0 0.244 0.230 0.222 0.000 0.000 0.000 3/14700 880.0 0.241 0.228 0.219 0.000 0.000 0.000 3/14700 890.0 0.238 0.225 0.217 0.000 0.000 0.000 3/14700 900.0 0.236 0.223 0.214 0.000 0.000 0.000 3/14700 910.0 0.233 0.220 0.212 0.000 0.000 0.000 3/14700 920.0 0.231 0.218 0.210 0.000 0.000 0.000 3/14700 930.0 0.228 0.215 0.208 0.000 0.000 0.000 3/14700 940.0 0.226 0.213 0.205 0.000 0.000 0.000 3/14700 950.0 0.224 0.211 0.203 0.000 0.000 0.000 3/14700 960.0 0.221 0.209 0.201 0.000 0.000 0.000 3/14700 970.0 0.219 0.207 0.199 0.000 0.000 0.000 3/14700 980.0 0.217 0.205 0.197 0.000 0.000 0.000 3/14700 990.0 0.215 0.203 0.195 0.000 0.000 0.000 3/14700 1000.0 0.212 0.201 0.193 0.000 0.000 0.000 3/14700 Thermal conductivity related properties were written into "kappa-m757.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:36:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|