----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:07:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 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 10.350548650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.546617210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.469736609999999 Atomic positions (fractional): *1 Li 0.39156316233465 0.00057487634130 0.06608164451210 6.941 2 Li 0.89156316233466 0.49942512365870 0.43391835548790 6.941 3 Li 0.60843683766534 0.50057487634130 0.93391835548790 6.941 4 Li 0.10843683766534 0.99942512365870 0.56608164451210 6.941 5 Li 0.60843683766534 0.99942512365870 0.93391835548790 6.941 6 Li 0.10843683766534 0.50057487634130 0.56608164451210 6.941 7 Li 0.39156316233465 0.49942512365870 0.06608164451210 6.941 8 Li 0.89156316233466 0.00057487634130 0.43391835548790 6.941 *9 H 0.05434906059505 0.25000000000000 0.27379198403934 1.008 10 H 0.55434906059505 0.25000000000000 0.22620801596066 1.008 11 H 0.94565093940495 0.75000000000000 0.72620801596066 1.008 12 H 0.44565093940495 0.75000000000000 0.77379198403934 1.008 *13 I 0.17434500770320 0.25000000000000 0.92735112549903 126.904 14 I 0.67434500770320 0.25000000000000 0.57264887450097 126.904 15 I 0.82565499229680 0.75000000000000 0.07264887450097 126.904 16 I 0.32565499229680 0.75000000000000 0.42735112549903 126.904 *17 O 0.02043190244447 0.25000000000000 0.41618719895155 15.999 18 O 0.52043190244447 0.25000000000000 0.08381280104845 15.999 19 O 0.97956809755553 0.75000000000000 0.58381280104845 15.999 20 O 0.47956809755553 0.75000000000000 0.91618719895155 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.350548650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.546617210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.469736609999999 Atomic positions (fractional): *1 Li 0.39156316233465 0.00057487634130 0.06608164451210 6.941 > 1 2 Li 0.89156316233466 0.49942512365870 0.43391835548790 6.941 > 2 3 Li 0.60843683766534 0.50057487634130 0.93391835548790 6.941 > 3 4 Li 0.10843683766534 0.99942512365870 0.56608164451210 6.941 > 4 5 Li 0.60843683766534 0.99942512365870 0.93391835548790 6.941 > 5 6 Li 0.10843683766534 0.50057487634130 0.56608164451210 6.941 > 6 7 Li 0.39156316233465 0.49942512365870 0.06608164451210 6.941 > 7 8 Li 0.89156316233466 0.00057487634130 0.43391835548790 6.941 > 8 *9 H 0.05434906059505 0.25000000000000 0.27379198403934 1.008 > 9 10 H 0.55434906059505 0.25000000000000 0.22620801596066 1.008 > 10 11 H 0.94565093940495 0.75000000000000 0.72620801596066 1.008 > 11 12 H 0.44565093940495 0.75000000000000 0.77379198403934 1.008 > 12 *13 I 0.17434500770320 0.25000000000000 0.92735112549903 126.904 > 13 14 I 0.67434500770320 0.25000000000000 0.57264887450097 126.904 > 14 15 I 0.82565499229680 0.75000000000000 0.07264887450097 126.904 > 15 16 I 0.32565499229680 0.75000000000000 0.42735112549903 126.904 > 16 *17 O 0.02043190244447 0.25000000000000 0.41618719895155 15.999 > 17 18 O 0.52043190244447 0.25000000000000 0.08381280104845 15.999 > 18 19 O 0.97956809755553 0.75000000000000 0.58381280104845 15.999 > 19 20 O 0.47956809755553 0.75000000000000 0.91618719895155 15.999 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.350548650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.093234420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.939473219999998 Atomic positions (fractional): *1 Li 0.39156316233465 0.00028743817065 0.03304082225605 6.941 > 1 2 Li 0.39156316233465 0.50028743817065 0.03304082225605 6.941 > 1 3 Li 0.39156316233465 0.00028743817065 0.53304082225605 6.941 > 1 4 Li 0.39156316233465 0.50028743817065 0.53304082225605 6.941 > 1 5 Li 0.89156316233466 0.24971256182935 0.21695917774395 6.941 > 2 6 Li 0.89156316233466 0.74971256182935 0.21695917774395 6.941 > 2 7 Li 0.89156316233466 0.24971256182935 0.71695917774395 6.941 > 2 8 Li 0.89156316233466 0.74971256182935 0.71695917774395 6.941 > 2 9 Li 0.60843683766534 0.25028743817065 0.46695917774395 6.941 > 3 10 Li 0.60843683766534 0.75028743817065 0.46695917774395 6.941 > 3 11 Li 0.60843683766534 0.25028743817065 0.96695917774395 6.941 > 3 12 Li 0.60843683766534 0.75028743817065 0.96695917774395 6.941 > 3 13 Li 0.10843683766534 0.49971256182935 0.28304082225605 6.941 > 4 14 Li 0.10843683766534 0.99971256182935 0.28304082225605 6.941 > 4 15 Li 0.10843683766534 0.49971256182935 0.78304082225605 6.941 > 4 16 Li 0.10843683766534 0.99971256182935 0.78304082225605 6.941 > 4 17 Li 0.60843683766534 0.49971256182935 0.46695917774395 6.941 > 5 18 Li 0.60843683766534 0.99971256182935 0.46695917774395 6.941 > 5 19 Li 0.60843683766534 0.49971256182935 0.96695917774395 6.941 > 5 20 Li 0.60843683766534 0.99971256182935 0.96695917774395 6.941 > 5 21 Li 0.10843683766534 0.25028743817065 0.28304082225605 6.941 > 6 22 Li 0.10843683766534 0.75028743817065 0.28304082225605 6.941 > 6 23 Li 0.10843683766534 0.25028743817065 0.78304082225605 6.941 > 6 24 Li 0.10843683766534 0.75028743817065 0.78304082225605 6.941 > 6 25 Li 0.39156316233465 0.24971256182935 0.03304082225605 6.941 > 7 26 Li 0.39156316233465 0.74971256182935 0.03304082225605 6.941 > 7 27 Li 0.39156316233465 0.24971256182935 0.53304082225605 6.941 > 7 28 Li 0.39156316233465 0.74971256182935 0.53304082225605 6.941 > 7 29 Li 0.89156316233466 0.00028743817065 0.21695917774395 6.941 > 8 30 Li 0.89156316233466 0.50028743817065 0.21695917774395 6.941 > 8 31 Li 0.89156316233466 0.00028743817065 0.71695917774395 6.941 > 8 32 Li 0.89156316233466 0.50028743817065 0.71695917774395 6.941 > 8 *33 H 0.05434906059505 0.12500000000000 0.13689599201967 1.008 > 9 34 H 0.05434906059505 0.62500000000000 0.13689599201967 1.008 > 9 35 H 0.05434906059505 0.12500000000000 0.63689599201967 1.008 > 9 36 H 0.05434906059505 0.62500000000000 0.63689599201967 1.008 > 9 37 H 0.55434906059505 0.12500000000000 0.11310400798033 1.008 > 10 38 H 0.55434906059505 0.62500000000000 0.11310400798033 1.008 > 10 39 H 0.55434906059505 0.12500000000000 0.61310400798033 1.008 > 10 40 H 0.55434906059505 0.62500000000000 0.61310400798033 1.008 > 10 41 H 0.94565093940495 0.37500000000000 0.36310400798033 1.008 > 11 42 H 0.94565093940495 0.87500000000000 0.36310400798033 1.008 > 11 43 H 0.94565093940495 0.37500000000000 0.86310400798033 1.008 > 11 44 H 0.94565093940495 0.87500000000000 0.86310400798033 1.008 > 11 45 H 0.44565093940495 0.37500000000000 0.38689599201967 1.008 > 12 46 H 0.44565093940495 0.87500000000000 0.38689599201967 1.008 > 12 47 H 0.44565093940495 0.37500000000000 0.88689599201967 1.008 > 12 48 H 0.44565093940495 0.87500000000000 0.88689599201967 1.008 > 12 *49 I 0.17434500770320 0.12500000000000 0.46367556274952 126.904 > 13 50 I 0.17434500770320 0.62500000000000 0.46367556274952 126.904 > 13 51 I 0.17434500770320 0.12500000000000 0.96367556274952 126.904 > 13 52 I 0.17434500770320 0.62500000000000 0.96367556274952 126.904 > 13 53 I 0.67434500770320 0.12500000000000 0.28632443725048 126.904 > 14 54 I 0.67434500770320 0.62500000000000 0.28632443725048 126.904 > 14 55 I 0.67434500770320 0.12500000000000 0.78632443725048 126.904 > 14 56 I 0.67434500770320 0.62500000000000 0.78632443725048 126.904 > 14 57 I 0.82565499229680 0.37500000000000 0.03632443725048 126.904 > 15 58 I 0.82565499229680 0.87500000000000 0.03632443725048 126.904 > 15 59 I 0.82565499229680 0.37500000000000 0.53632443725048 126.904 > 15 60 I 0.82565499229680 0.87500000000000 0.53632443725048 126.904 > 15 61 I 0.32565499229680 0.37500000000000 0.21367556274952 126.904 > 16 62 I 0.32565499229680 0.87500000000000 0.21367556274952 126.904 > 16 63 I 0.32565499229680 0.37500000000000 0.71367556274952 126.904 > 16 64 I 0.32565499229680 0.87500000000000 0.71367556274952 126.904 > 16 *65 O 0.02043190244447 0.12500000000000 0.20809359947577 15.999 > 17 66 O 0.02043190244447 0.62500000000000 0.20809359947577 15.999 > 17 67 O 0.02043190244447 0.12500000000000 0.70809359947577 15.999 > 17 68 O 0.02043190244447 0.62500000000000 0.70809359947577 15.999 > 17 69 O 0.52043190244447 0.12500000000000 0.04190640052423 15.999 > 18 70 O 0.52043190244447 0.62500000000000 0.04190640052423 15.999 > 18 71 O 0.52043190244447 0.12500000000000 0.54190640052423 15.999 > 18 72 O 0.52043190244447 0.62500000000000 0.54190640052423 15.999 > 18 73 O 0.97956809755553 0.37500000000000 0.29190640052423 15.999 > 19 74 O 0.97956809755553 0.87500000000000 0.29190640052423 15.999 > 19 75 O 0.97956809755553 0.37500000000000 0.79190640052423 15.999 > 19 76 O 0.97956809755553 0.87500000000000 0.79190640052423 15.999 > 19 77 O 0.47956809755553 0.37500000000000 0.45809359947577 15.999 > 20 78 O 0.47956809755553 0.87500000000000 0.45809359947577 15.999 > 20 79 O 0.47956809755553 0.37500000000000 0.95809359947577 15.999 > 20 80 O 0.47956809755553 0.87500000000000 0.95809359947577 15.999 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8250274 0.0000000 0.0000000 0.0000000 2.7895932 0.0000000 0.0000000 0.0000000 3.0406523 -------------------------- Born effective charges -------------------------- 1 Li 1.0096126 -0.0506467 -0.0196454 -0.0791486 0.9736706 -0.1581817 -0.0174535 -0.1416113 1.0234441 2 Li 1.0096126 0.0506467 0.0196454 0.0791486 0.9736706 -0.1581817 0.0174535 -0.1416113 1.0234441 3 Li 1.0096126 0.0506467 -0.0196454 0.0791486 0.9736706 0.1581817 -0.0174535 0.1416113 1.0234441 4 Li 1.0096126 -0.0506467 0.0196454 -0.0791486 0.9736706 0.1581817 0.0174535 0.1416113 1.0234441 5 Li 1.0096126 -0.0506467 -0.0196454 -0.0791486 0.9736706 -0.1581817 -0.0174535 -0.1416113 1.0234441 6 Li 1.0096126 0.0506467 0.0196454 0.0791486 0.9736706 -0.1581817 0.0174535 -0.1416113 1.0234441 7 Li 1.0096126 0.0506467 -0.0196454 0.0791486 0.9736706 0.1581817 -0.0174535 0.1416113 1.0234441 8 Li 1.0096126 -0.0506467 0.0196454 -0.0791486 0.9736706 0.1581817 0.0174535 0.1416113 1.0234441 9 H 0.4013589 0.0000000 -0.2887753 0.0000000 0.2986816 0.0000000 -0.2609510 0.0000000 0.7257278 10 H 0.4013589 0.0000000 0.2887753 0.0000000 0.2986816 0.0000000 0.2609510 0.0000000 0.7257278 11 H 0.4013589 0.0000000 -0.2887753 0.0000000 0.2986816 0.0000000 -0.2609510 0.0000000 0.7257278 12 H 0.4013589 0.0000000 0.2887753 0.0000000 0.2986816 0.0000000 0.2609510 0.0000000 0.7257278 13 I -0.8682408 0.0000000 -0.1186253 0.0000000 -0.8678576 0.0000000 -0.1159414 0.0000000 -1.1659279 14 I -0.8682408 0.0000000 0.1186253 0.0000000 -0.8678576 0.0000000 0.1159414 0.0000000 -1.1659279 15 I -0.8682408 0.0000000 -0.1186253 0.0000000 -0.8678576 0.0000000 -0.1159414 0.0000000 -1.1659279 16 I -0.8682408 0.0000000 0.1186253 0.0000000 -0.8678576 0.0000000 0.1159414 0.0000000 -1.1659279 17 O -1.5523432 0.0000000 0.0843093 0.0000000 -1.3781651 0.0000000 0.0290206 0.0000000 -1.6066880 18 O -1.5523432 0.0000000 -0.0843093 0.0000000 -1.3781651 0.0000000 -0.0290206 0.0000000 -1.6066880 19 O -1.5523432 0.0000000 0.0843093 0.0000000 -1.3781651 0.0000000 0.0290206 0.0000000 -1.6066880 20 O -1.5523432 0.0000000 -0.0843093 0.0000000 -1.3781651 0.0000000 -0.0290206 0.0000000 -1.6066880 ---------------------------------------------------------------------------- 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: 993 Number of blocks in projector: 993 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: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 143 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 143 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 143 Use standard eigh solver. Tree of FC basis block matrices: - (993, 969), data: False |-- (143, 139), data: True |-- (143, 139), data: True |-- (143, 139), data: True |-- (164, 162), data: True |-- (164, 162), data: True |-- (236, 228), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.731 Solver_block: 200 / 320 - Time: 0.745 Solver_block: 300 / 320 - Time: 0.743 Solver_block: 320 / 320 - Time: 0.189 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.425 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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: 993 Number of blocks in projector: 993 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: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 143 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 143 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 143 Use standard eigh solver. Tree of FC basis block matrices: - (993, 969), data: False |-- (143, 139), data: True |-- (143, 139), data: True |-- (143, 139), data: True |-- (164, 162), data: True |-- (164, 162), data: True |-- (236, 228), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:08:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:08:02]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.350548650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.546617210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.469736609999999 Atomic positions (fractional): 1 Li 0.39156316233465 0.00057487634130 0.06608164451210 6.941 2 Li 0.89156316233466 0.49942512365870 0.43391835548790 6.941 3 Li 0.60843683766534 0.50057487634130 0.93391835548790 6.941 4 Li 0.10843683766534 0.99942512365870 0.56608164451210 6.941 5 Li 0.60843683766534 0.99942512365870 0.93391835548790 6.941 6 Li 0.10843683766534 0.50057487634130 0.56608164451210 6.941 7 Li 0.39156316233465 0.49942512365870 0.06608164451210 6.941 8 Li 0.89156316233466 0.00057487634130 0.43391835548790 6.941 9 H 0.05434906059505 0.25000000000000 0.27379198403934 1.008 10 H 0.55434906059505 0.25000000000000 0.22620801596066 1.008 11 H 0.94565093940495 0.75000000000000 0.72620801596066 1.008 12 H 0.44565093940495 0.75000000000000 0.77379198403934 1.008 13 I 0.17434500770320 0.25000000000000 0.92735112549903 126.904 14 I 0.67434500770320 0.25000000000000 0.57264887450097 126.904 15 I 0.82565499229680 0.75000000000000 0.07264887450097 126.904 16 I 0.32565499229680 0.75000000000000 0.42735112549903 126.904 17 O 0.02043190244447 0.25000000000000 0.41618719895155 15.999 18 O 0.52043190244447 0.25000000000000 0.08381280104845 15.999 19 O 0.97956809755553 0.75000000000000 0.58381280104845 15.999 20 O 0.47956809755553 0.75000000000000 0.91618719895155 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.350548650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.093234420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.939473219999998 Atomic positions (fractional): 1 Li 0.39156316233465 0.00028743817065 0.03304082225605 6.941 > 1 2 Li 0.39156316233465 0.50028743817065 0.03304082225605 6.941 > 1 3 Li 0.39156316233465 0.00028743817065 0.53304082225605 6.941 > 1 4 Li 0.39156316233465 0.50028743817065 0.53304082225605 6.941 > 1 5 Li 0.89156316233466 0.24971256182935 0.21695917774395 6.941 > 5 6 Li 0.89156316233466 0.74971256182935 0.21695917774395 6.941 > 5 7 Li 0.89156316233466 0.24971256182935 0.71695917774395 6.941 > 5 8 Li 0.89156316233466 0.74971256182935 0.71695917774395 6.941 > 5 9 Li 0.60843683766534 0.25028743817065 0.46695917774395 6.941 > 9 10 Li 0.60843683766534 0.75028743817065 0.46695917774395 6.941 > 9 11 Li 0.60843683766534 0.25028743817065 0.96695917774395 6.941 > 9 12 Li 0.60843683766534 0.75028743817065 0.96695917774395 6.941 > 9 13 Li 0.10843683766534 0.49971256182935 0.28304082225605 6.941 > 13 14 Li 0.10843683766534 0.99971256182935 0.28304082225605 6.941 > 13 15 Li 0.10843683766534 0.49971256182935 0.78304082225605 6.941 > 13 16 Li 0.10843683766534 0.99971256182935 0.78304082225605 6.941 > 13 17 Li 0.60843683766534 0.49971256182935 0.46695917774395 6.941 > 17 18 Li 0.60843683766534 0.99971256182935 0.46695917774395 6.941 > 17 19 Li 0.60843683766534 0.49971256182935 0.96695917774395 6.941 > 17 20 Li 0.60843683766534 0.99971256182935 0.96695917774395 6.941 > 17 21 Li 0.10843683766534 0.25028743817065 0.28304082225605 6.941 > 21 22 Li 0.10843683766534 0.75028743817065 0.28304082225605 6.941 > 21 23 Li 0.10843683766534 0.25028743817065 0.78304082225605 6.941 > 21 24 Li 0.10843683766534 0.75028743817065 0.78304082225605 6.941 > 21 25 Li 0.39156316233465 0.24971256182935 0.03304082225605 6.941 > 25 26 Li 0.39156316233465 0.74971256182935 0.03304082225605 6.941 > 25 27 Li 0.39156316233465 0.24971256182935 0.53304082225605 6.941 > 25 28 Li 0.39156316233465 0.74971256182935 0.53304082225605 6.941 > 25 29 Li 0.89156316233466 0.00028743817065 0.21695917774395 6.941 > 29 30 Li 0.89156316233466 0.50028743817065 0.21695917774395 6.941 > 29 31 Li 0.89156316233466 0.00028743817065 0.71695917774395 6.941 > 29 32 Li 0.89156316233466 0.50028743817065 0.71695917774395 6.941 > 29 33 H 0.05434906059505 0.12500000000000 0.13689599201967 1.008 > 33 34 H 0.05434906059505 0.62500000000000 0.13689599201967 1.008 > 33 35 H 0.05434906059505 0.12500000000000 0.63689599201967 1.008 > 33 36 H 0.05434906059505 0.62500000000000 0.63689599201967 1.008 > 33 37 H 0.55434906059505 0.12500000000000 0.11310400798033 1.008 > 37 38 H 0.55434906059505 0.62500000000000 0.11310400798033 1.008 > 37 39 H 0.55434906059505 0.12500000000000 0.61310400798033 1.008 > 37 40 H 0.55434906059505 0.62500000000000 0.61310400798033 1.008 > 37 41 H 0.94565093940495 0.37500000000000 0.36310400798033 1.008 > 41 42 H 0.94565093940495 0.87500000000000 0.36310400798033 1.008 > 41 43 H 0.94565093940495 0.37500000000000 0.86310400798033 1.008 > 41 44 H 0.94565093940495 0.87500000000000 0.86310400798033 1.008 > 41 45 H 0.44565093940495 0.37500000000000 0.38689599201967 1.008 > 45 46 H 0.44565093940495 0.87500000000000 0.38689599201967 1.008 > 45 47 H 0.44565093940495 0.37500000000000 0.88689599201967 1.008 > 45 48 H 0.44565093940495 0.87500000000000 0.88689599201967 1.008 > 45 49 I 0.17434500770320 0.12500000000000 0.46367556274952 126.904 > 49 50 I 0.17434500770320 0.62500000000000 0.46367556274952 126.904 > 49 51 I 0.17434500770320 0.12500000000000 0.96367556274952 126.904 > 49 52 I 0.17434500770320 0.62500000000000 0.96367556274952 126.904 > 49 53 I 0.67434500770320 0.12500000000000 0.28632443725048 126.904 > 53 54 I 0.67434500770320 0.62500000000000 0.28632443725048 126.904 > 53 55 I 0.67434500770320 0.12500000000000 0.78632443725048 126.904 > 53 56 I 0.67434500770320 0.62500000000000 0.78632443725048 126.904 > 53 57 I 0.82565499229680 0.37500000000000 0.03632443725048 126.904 > 57 58 I 0.82565499229680 0.87500000000000 0.03632443725048 126.904 > 57 59 I 0.82565499229680 0.37500000000000 0.53632443725048 126.904 > 57 60 I 0.82565499229680 0.87500000000000 0.53632443725048 126.904 > 57 61 I 0.32565499229680 0.37500000000000 0.21367556274952 126.904 > 61 62 I 0.32565499229680 0.87500000000000 0.21367556274952 126.904 > 61 63 I 0.32565499229680 0.37500000000000 0.71367556274952 126.904 > 61 64 I 0.32565499229680 0.87500000000000 0.71367556274952 126.904 > 61 65 O 0.02043190244447 0.12500000000000 0.20809359947577 15.999 > 65 66 O 0.02043190244447 0.62500000000000 0.20809359947577 15.999 > 65 67 O 0.02043190244447 0.12500000000000 0.70809359947577 15.999 > 65 68 O 0.02043190244447 0.62500000000000 0.70809359947577 15.999 > 65 69 O 0.52043190244447 0.12500000000000 0.04190640052423 15.999 > 69 70 O 0.52043190244447 0.62500000000000 0.04190640052423 15.999 > 69 71 O 0.52043190244447 0.12500000000000 0.54190640052423 15.999 > 69 72 O 0.52043190244447 0.62500000000000 0.54190640052423 15.999 > 69 73 O 0.97956809755553 0.37500000000000 0.29190640052423 15.999 > 73 74 O 0.97956809755553 0.87500000000000 0.29190640052423 15.999 > 73 75 O 0.97956809755553 0.37500000000000 0.79190640052423 15.999 > 73 76 O 0.97956809755553 0.87500000000000 0.79190640052423 15.999 > 73 77 O 0.47956809755553 0.37500000000000 0.45809359947577 15.999 > 77 78 O 0.47956809755553 0.87500000000000 0.45809359947577 15.999 > 77 79 O 0.47956809755553 0.37500000000000 0.95809359947577 15.999 > 77 80 O 0.47956809755553 0.87500000000000 0.95809359947577 15.999 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8250274 0.0000000 0.0000000 0.0000000 2.7895932 0.0000000 0.0000000 0.0000000 3.0406523 -------------------------- Born effective charges -------------------------- 1 Li 1.0096126 -0.0506467 -0.0196454 -0.0791486 0.9736706 -0.1581817 -0.0174535 -0.1416113 1.0234441 2 Li 1.0096126 0.0506467 0.0196454 0.0791486 0.9736706 -0.1581817 0.0174535 -0.1416113 1.0234441 3 Li 1.0096126 0.0506467 -0.0196454 0.0791486 0.9736706 0.1581817 -0.0174535 0.1416113 1.0234441 4 Li 1.0096126 -0.0506467 0.0196454 -0.0791486 0.9736706 0.1581817 0.0174535 0.1416113 1.0234441 5 Li 1.0096126 -0.0506467 -0.0196454 -0.0791486 0.9736706 -0.1581817 -0.0174535 -0.1416113 1.0234441 6 Li 1.0096126 0.0506467 0.0196454 0.0791486 0.9736706 -0.1581817 0.0174535 -0.1416113 1.0234441 7 Li 1.0096126 0.0506467 -0.0196454 0.0791486 0.9736706 0.1581817 -0.0174535 0.1416113 1.0234441 8 Li 1.0096126 -0.0506467 0.0196454 -0.0791486 0.9736706 0.1581817 0.0174535 0.1416113 1.0234441 9 H 0.4013589 0.0000000 -0.2887753 0.0000000 0.2986816 0.0000000 -0.2609510 0.0000000 0.7257278 10 H 0.4013589 0.0000000 0.2887753 0.0000000 0.2986816 0.0000000 0.2609510 0.0000000 0.7257278 11 H 0.4013589 0.0000000 -0.2887753 0.0000000 0.2986816 0.0000000 -0.2609510 0.0000000 0.7257278 12 H 0.4013589 0.0000000 0.2887753 0.0000000 0.2986816 0.0000000 0.2609510 0.0000000 0.7257278 13 I -0.8682408 0.0000000 -0.1186253 0.0000000 -0.8678576 0.0000000 -0.1159414 0.0000000 -1.1659279 14 I -0.8682408 0.0000000 0.1186253 0.0000000 -0.8678576 0.0000000 0.1159414 0.0000000 -1.1659279 15 I -0.8682408 0.0000000 -0.1186253 0.0000000 -0.8678576 0.0000000 -0.1159414 0.0000000 -1.1659279 16 I -0.8682408 0.0000000 0.1186253 0.0000000 -0.8678576 0.0000000 0.1159414 0.0000000 -1.1659279 17 O -1.5523432 0.0000000 0.0843093 0.0000000 -1.3781651 0.0000000 0.0290206 0.0000000 -1.6066880 18 O -1.5523432 0.0000000 -0.0843093 0.0000000 -1.3781651 0.0000000 -0.0290206 0.0000000 -1.6066880 19 O -1.5523432 0.0000000 0.0843093 0.0000000 -1.3781651 0.0000000 0.0290206 0.0000000 -1.6066880 20 O -1.5523432 0.0000000 -0.0843093 0.0000000 -1.3781651 0.0000000 -0.0290206 0.0000000 -1.6066880 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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] Computing fc3[ 65, 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: -0.00000054 (zzz) -0.00000054 (zzz) -0.00000054 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (xz) -0.00000002 (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 21:08:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:08:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.350548650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.546617210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.469736609999999 Atomic positions (fractional): 1 Li 0.39156316233465 0.00057487634130 0.06608164451210 6.941 2 Li 0.89156316233466 0.49942512365870 0.43391835548790 6.941 3 Li 0.60843683766534 0.50057487634130 0.93391835548790 6.941 4 Li 0.10843683766534 0.99942512365870 0.56608164451210 6.941 5 Li 0.60843683766534 0.99942512365870 0.93391835548790 6.941 6 Li 0.10843683766534 0.50057487634130 0.56608164451210 6.941 7 Li 0.39156316233465 0.49942512365870 0.06608164451210 6.941 8 Li 0.89156316233466 0.00057487634130 0.43391835548790 6.941 9 H 0.05434906059505 0.25000000000000 0.27379198403934 1.008 10 H 0.55434906059505 0.25000000000000 0.22620801596066 1.008 11 H 0.94565093940495 0.75000000000000 0.72620801596066 1.008 12 H 0.44565093940495 0.75000000000000 0.77379198403934 1.008 13 I 0.17434500770320 0.25000000000000 0.92735112549903 126.904 14 I 0.67434500770320 0.25000000000000 0.57264887450097 126.904 15 I 0.82565499229680 0.75000000000000 0.07264887450097 126.904 16 I 0.32565499229680 0.75000000000000 0.42735112549903 126.904 17 O 0.02043190244447 0.25000000000000 0.41618719895155 15.999 18 O 0.52043190244447 0.25000000000000 0.08381280104845 15.999 19 O 0.97956809755553 0.75000000000000 0.58381280104845 15.999 20 O 0.47956809755553 0.75000000000000 0.91618719895155 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.350548650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.093234420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.939473219999998 Atomic positions (fractional): 1 Li 0.39156316233465 0.00028743817065 0.03304082225605 6.941 > 1 2 Li 0.39156316233465 0.50028743817065 0.03304082225605 6.941 > 1 3 Li 0.39156316233465 0.00028743817065 0.53304082225605 6.941 > 1 4 Li 0.39156316233465 0.50028743817065 0.53304082225605 6.941 > 1 5 Li 0.89156316233466 0.24971256182935 0.21695917774395 6.941 > 5 6 Li 0.89156316233466 0.74971256182935 0.21695917774395 6.941 > 5 7 Li 0.89156316233466 0.24971256182935 0.71695917774395 6.941 > 5 8 Li 0.89156316233466 0.74971256182935 0.71695917774395 6.941 > 5 9 Li 0.60843683766534 0.25028743817065 0.46695917774395 6.941 > 9 10 Li 0.60843683766534 0.75028743817065 0.46695917774395 6.941 > 9 11 Li 0.60843683766534 0.25028743817065 0.96695917774395 6.941 > 9 12 Li 0.60843683766534 0.75028743817065 0.96695917774395 6.941 > 9 13 Li 0.10843683766534 0.49971256182935 0.28304082225605 6.941 > 13 14 Li 0.10843683766534 0.99971256182935 0.28304082225605 6.941 > 13 15 Li 0.10843683766534 0.49971256182935 0.78304082225605 6.941 > 13 16 Li 0.10843683766534 0.99971256182935 0.78304082225605 6.941 > 13 17 Li 0.60843683766534 0.49971256182935 0.46695917774395 6.941 > 17 18 Li 0.60843683766534 0.99971256182935 0.46695917774395 6.941 > 17 19 Li 0.60843683766534 0.49971256182935 0.96695917774395 6.941 > 17 20 Li 0.60843683766534 0.99971256182935 0.96695917774395 6.941 > 17 21 Li 0.10843683766534 0.25028743817065 0.28304082225605 6.941 > 21 22 Li 0.10843683766534 0.75028743817065 0.28304082225605 6.941 > 21 23 Li 0.10843683766534 0.25028743817065 0.78304082225605 6.941 > 21 24 Li 0.10843683766534 0.75028743817065 0.78304082225605 6.941 > 21 25 Li 0.39156316233465 0.24971256182935 0.03304082225605 6.941 > 25 26 Li 0.39156316233465 0.74971256182935 0.03304082225605 6.941 > 25 27 Li 0.39156316233465 0.24971256182935 0.53304082225605 6.941 > 25 28 Li 0.39156316233465 0.74971256182935 0.53304082225605 6.941 > 25 29 Li 0.89156316233466 0.00028743817065 0.21695917774395 6.941 > 29 30 Li 0.89156316233466 0.50028743817065 0.21695917774395 6.941 > 29 31 Li 0.89156316233466 0.00028743817065 0.71695917774395 6.941 > 29 32 Li 0.89156316233466 0.50028743817065 0.71695917774395 6.941 > 29 33 H 0.05434906059505 0.12500000000000 0.13689599201967 1.008 > 33 34 H 0.05434906059505 0.62500000000000 0.13689599201967 1.008 > 33 35 H 0.05434906059505 0.12500000000000 0.63689599201967 1.008 > 33 36 H 0.05434906059505 0.62500000000000 0.63689599201967 1.008 > 33 37 H 0.55434906059505 0.12500000000000 0.11310400798033 1.008 > 37 38 H 0.55434906059505 0.62500000000000 0.11310400798033 1.008 > 37 39 H 0.55434906059505 0.12500000000000 0.61310400798033 1.008 > 37 40 H 0.55434906059505 0.62500000000000 0.61310400798033 1.008 > 37 41 H 0.94565093940495 0.37500000000000 0.36310400798033 1.008 > 41 42 H 0.94565093940495 0.87500000000000 0.36310400798033 1.008 > 41 43 H 0.94565093940495 0.37500000000000 0.86310400798033 1.008 > 41 44 H 0.94565093940495 0.87500000000000 0.86310400798033 1.008 > 41 45 H 0.44565093940495 0.37500000000000 0.38689599201967 1.008 > 45 46 H 0.44565093940495 0.87500000000000 0.38689599201967 1.008 > 45 47 H 0.44565093940495 0.37500000000000 0.88689599201967 1.008 > 45 48 H 0.44565093940495 0.87500000000000 0.88689599201967 1.008 > 45 49 I 0.17434500770320 0.12500000000000 0.46367556274952 126.904 > 49 50 I 0.17434500770320 0.62500000000000 0.46367556274952 126.904 > 49 51 I 0.17434500770320 0.12500000000000 0.96367556274952 126.904 > 49 52 I 0.17434500770320 0.62500000000000 0.96367556274952 126.904 > 49 53 I 0.67434500770320 0.12500000000000 0.28632443725048 126.904 > 53 54 I 0.67434500770320 0.62500000000000 0.28632443725048 126.904 > 53 55 I 0.67434500770320 0.12500000000000 0.78632443725048 126.904 > 53 56 I 0.67434500770320 0.62500000000000 0.78632443725048 126.904 > 53 57 I 0.82565499229680 0.37500000000000 0.03632443725048 126.904 > 57 58 I 0.82565499229680 0.87500000000000 0.03632443725048 126.904 > 57 59 I 0.82565499229680 0.37500000000000 0.53632443725048 126.904 > 57 60 I 0.82565499229680 0.87500000000000 0.53632443725048 126.904 > 57 61 I 0.32565499229680 0.37500000000000 0.21367556274952 126.904 > 61 62 I 0.32565499229680 0.87500000000000 0.21367556274952 126.904 > 61 63 I 0.32565499229680 0.37500000000000 0.71367556274952 126.904 > 61 64 I 0.32565499229680 0.87500000000000 0.71367556274952 126.904 > 61 65 O 0.02043190244447 0.12500000000000 0.20809359947577 15.999 > 65 66 O 0.02043190244447 0.62500000000000 0.20809359947577 15.999 > 65 67 O 0.02043190244447 0.12500000000000 0.70809359947577 15.999 > 65 68 O 0.02043190244447 0.62500000000000 0.70809359947577 15.999 > 65 69 O 0.52043190244447 0.12500000000000 0.04190640052423 15.999 > 69 70 O 0.52043190244447 0.62500000000000 0.04190640052423 15.999 > 69 71 O 0.52043190244447 0.12500000000000 0.54190640052423 15.999 > 69 72 O 0.52043190244447 0.62500000000000 0.54190640052423 15.999 > 69 73 O 0.97956809755553 0.37500000000000 0.29190640052423 15.999 > 73 74 O 0.97956809755553 0.87500000000000 0.29190640052423 15.999 > 73 75 O 0.97956809755553 0.37500000000000 0.79190640052423 15.999 > 73 76 O 0.97956809755553 0.87500000000000 0.79190640052423 15.999 > 73 77 O 0.47956809755553 0.37500000000000 0.45809359947577 15.999 > 77 78 O 0.47956809755553 0.87500000000000 0.45809359947577 15.999 > 77 79 O 0.47956809755553 0.37500000000000 0.95809359947577 15.999 > 77 80 O 0.47956809755553 0.87500000000000 0.95809359947577 15.999 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8250274 0.0000000 0.0000000 0.0000000 2.7895932 0.0000000 0.0000000 0.0000000 3.0406523 -------------------------- Born effective charges -------------------------- 1 Li 1.0096126 -0.0506467 -0.0196454 -0.0791486 0.9736706 -0.1581817 -0.0174535 -0.1416113 1.0234441 2 Li 1.0096126 0.0506467 0.0196454 0.0791486 0.9736706 -0.1581817 0.0174535 -0.1416113 1.0234441 3 Li 1.0096126 0.0506467 -0.0196454 0.0791486 0.9736706 0.1581817 -0.0174535 0.1416113 1.0234441 4 Li 1.0096126 -0.0506467 0.0196454 -0.0791486 0.9736706 0.1581817 0.0174535 0.1416113 1.0234441 5 Li 1.0096126 -0.0506467 -0.0196454 -0.0791486 0.9736706 -0.1581817 -0.0174535 -0.1416113 1.0234441 6 Li 1.0096126 0.0506467 0.0196454 0.0791486 0.9736706 -0.1581817 0.0174535 -0.1416113 1.0234441 7 Li 1.0096126 0.0506467 -0.0196454 0.0791486 0.9736706 0.1581817 -0.0174535 0.1416113 1.0234441 8 Li 1.0096126 -0.0506467 0.0196454 -0.0791486 0.9736706 0.1581817 0.0174535 0.1416113 1.0234441 9 H 0.4013589 0.0000000 -0.2887753 0.0000000 0.2986816 0.0000000 -0.2609510 0.0000000 0.7257278 10 H 0.4013589 0.0000000 0.2887753 0.0000000 0.2986816 0.0000000 0.2609510 0.0000000 0.7257278 11 H 0.4013589 0.0000000 -0.2887753 0.0000000 0.2986816 0.0000000 -0.2609510 0.0000000 0.7257278 12 H 0.4013589 0.0000000 0.2887753 0.0000000 0.2986816 0.0000000 0.2609510 0.0000000 0.7257278 13 I -0.8682408 0.0000000 -0.1186253 0.0000000 -0.8678576 0.0000000 -0.1159414 0.0000000 -1.1659279 14 I -0.8682408 0.0000000 0.1186253 0.0000000 -0.8678576 0.0000000 0.1159414 0.0000000 -1.1659279 15 I -0.8682408 0.0000000 -0.1186253 0.0000000 -0.8678576 0.0000000 -0.1159414 0.0000000 -1.1659279 16 I -0.8682408 0.0000000 0.1186253 0.0000000 -0.8678576 0.0000000 0.1159414 0.0000000 -1.1659279 17 O -1.5523432 0.0000000 0.0843093 0.0000000 -1.3781651 0.0000000 0.0290206 0.0000000 -1.6066880 18 O -1.5523432 0.0000000 -0.0843093 0.0000000 -1.3781651 0.0000000 -0.0290206 0.0000000 -1.6066880 19 O -1.5523432 0.0000000 0.0843093 0.0000000 -1.3781651 0.0000000 0.0290206 0.0000000 -1.6066880 20 O -1.5523432 0.0000000 -0.0843093 0.0000000 -1.3781651 0.0000000 -0.0290206 0.0000000 -1.6066880 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000054 (zzz) -0.00000054 (zzz) -0.00000054 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 9 8 ] 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: 0.58, Number of G-points: 303, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 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 0.760 ( 0.000 0.000 0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.691 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.988 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 5.022 ( 0.000 0.000 0.000) 0.000 5.166 ( 0.000 0.000 0.000) 0.000 5.500 ( 0.000 0.000 0.000) 0.000 5.742 ( 0.000 0.000 0.000) 0.000 6.355 ( 0.000 0.000 0.000) 0.000 6.441 ( 0.000 0.000 0.000) 0.000 6.739 ( 0.000 0.000 0.000) 0.000 6.802 ( 0.000 0.000 0.000) 0.000 8.250 ( 0.000 0.000 0.000) 0.000 8.302 ( 0.000 0.000 0.000) 0.000 8.381 ( 0.000 0.000 0.000) 0.000 9.245 ( 0.000 0.000 0.000) 0.000 9.971 ( 0.000 0.000 0.000) 0.000 9.989 ( 0.000 0.000 0.000) 0.000 10.730 ( 0.000 0.000 0.000) 0.000 10.761 ( 0.000 0.000 0.000) 0.000 11.000 ( 0.000 0.000 0.000) 0.000 11.003 ( 0.000 0.000 0.000) 0.000 11.264 ( 0.000 0.000 0.000) 0.000 12.544 ( 0.000 0.000 0.000) 0.000 13.505 ( 0.000 0.000 0.000) 0.000 14.588 ( 0.000 0.000 0.000) 0.000 14.589 ( 0.000 0.000 0.000) 0.000 14.839 ( 0.000 0.000 0.000) 0.000 14.849 ( 0.000 0.000 0.000) 0.000 14.895 ( 0.000 0.000 0.000) 0.000 14.923 ( 0.000 0.000 0.000) 0.000 15.046 ( 0.000 0.000 0.000) 0.000 16.001 ( 0.000 0.000 0.000) 0.000 16.201 ( 0.000 0.000 0.000) 0.000 16.806 ( 0.000 0.000 0.000) 0.000 17.054 ( 0.000 0.000 0.000) 0.000 21.532 ( 0.000 0.000 0.000) 0.000 22.005 ( 0.000 0.000 0.000) 0.000 22.038 ( 0.000 0.000 0.000) 0.000 22.193 ( 0.000 0.000 0.000) 0.000 22.295 ( 0.000 0.000 0.000) 0.000 22.551 ( 0.000 0.000 0.000) 0.000 23.271 ( 0.000 0.000 0.000) 0.000 23.349 ( 0.000 0.000 0.000) 0.000 105.086 ( 0.000 0.000 0.000) 0.000 105.087 ( 0.000 0.000 0.000) 0.000 105.182 ( 0.000 0.000 0.000) 0.000 105.206 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.230 ( 11.563 0.000 0.000) 11.563 0.288 ( 14.775 0.000 0.000) 14.775 0.530 ( 26.315 0.000 0.000) 26.315 0.721 ( -3.989 0.000 0.000) 3.989 1.115 ( -13.132 0.000 0.000) 13.132 1.571 ( -8.082 0.000 0.000) 8.082 1.582 ( 8.983 0.000 0.000) 8.983 1.584 ( 0.369 0.000 0.000) 0.369 1.613 ( -0.333 0.000 0.000) 0.333 1.734 ( 5.741 0.000 0.000) 5.741 1.746 ( 1.520 0.000 0.000) 1.520 1.943 ( 0.530 0.000 0.000) 0.530 1.983 ( -0.442 0.000 0.000) 0.442 2.430 ( -10.725 0.000 0.000) 10.725 4.410 ( 6.606 0.000 0.000) 6.606 4.793 ( -2.941 0.000 0.000) 2.941 5.160 ( -0.541 0.000 0.000) 0.541 5.164 ( -1.059 0.000 0.000) 1.059 5.521 ( 2.150 0.000 0.000) 2.150 5.715 ( -2.648 0.000 0.000) 2.648 6.362 ( 0.735 0.000 0.000) 0.735 6.432 ( -0.939 0.000 0.000) 0.939 6.746 ( 0.715 0.000 0.000) 0.715 6.797 ( -0.515 0.000 0.000) 0.515 8.286 ( 2.702 0.000 0.000) 2.702 8.305 ( 0.306 0.000 0.000) 0.306 8.406 ( 3.507 0.000 0.000) 3.507 9.104 ( -13.001 0.000 0.000) 13.001 9.973 ( 0.245 0.000 0.000) 0.245 9.988 ( -0.109 0.000 0.000) 0.109 10.733 ( 0.282 0.000 0.000) 0.282 10.758 ( -0.301 0.000 0.000) 0.301 11.000 ( 0.040 0.000 0.000) 0.040 11.003 ( -0.022 0.000 0.000) 0.022 11.442 ( 16.615 0.000 0.000) 16.615 12.456 ( -9.268 0.000 0.000) 9.268 14.588 ( 0.006 0.000 0.000) 0.006 14.588 ( -0.009 0.000 0.000) 0.009 14.852 ( 1.123 0.000 0.000) 1.123 14.855 ( 0.579 0.000 0.000) 0.579 14.897 ( 0.240 0.000 0.000) 0.240 14.920 ( -0.307 0.000 0.000) 0.307 15.056 ( 1.244 0.000 0.000) 1.244 15.348 ( -5.838 0.000 0.000) 5.838 16.036 ( 3.099 0.000 0.000) 3.099 16.189 ( -1.203 0.000 0.000) 1.203 16.833 ( 2.642 0.000 0.000) 2.642 17.044 ( -2.377 0.000 0.000) 2.377 22.043 ( 3.709 0.000 0.000) 3.709 22.052 ( 1.358 0.000 0.000) 1.358 22.168 ( 3.208 0.000 0.000) 3.208 22.177 ( -1.615 0.000 0.000) 1.615 22.273 ( -2.221 0.000 0.000) 2.221 22.507 ( -4.327 0.000 0.000) 4.327 23.280 ( 0.884 0.000 0.000) 0.884 23.343 ( -0.638 0.000 0.000) 0.638 105.095 ( 0.792 0.000 0.000) 0.792 105.169 ( -1.145 0.000 0.000) 1.145 105.214 ( 0.534 0.000 0.000) 0.534 105.237 ( -0.193 0.000 0.000) 0.193 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 9.987 0.000 0.000) 9.987 0.569 ( 14.287 0.000 0.000) 14.287 0.610 ( -7.422 0.000 0.000) 7.422 0.832 ( -11.322 0.000 0.000) 11.322 1.022 ( 19.179 0.000 0.000) 19.179 1.360 ( -14.141 0.000 0.000) 14.141 1.593 ( 0.579 0.000 0.000) 0.579 1.605 ( -0.557 0.000 0.000) 0.557 1.697 ( 3.839 0.000 0.000) 3.839 1.747 ( -1.325 0.000 0.000) 1.325 1.917 ( 12.124 0.000 0.000) 12.124 1.956 ( 0.801 0.000 0.000) 0.801 1.971 ( -0.747 0.000 0.000) 0.747 2.176 ( -14.221 0.000 0.000) 14.221 4.561 ( 8.219 0.000 0.000) 8.219 4.704 ( -6.177 0.000 0.000) 6.177 5.148 ( -0.432 0.000 0.000) 0.432 5.149 ( -0.483 0.000 0.000) 0.483 5.577 ( 3.475 0.000 0.000) 3.475 5.650 ( -3.835 0.000 0.000) 3.835 6.382 ( 1.260 0.000 0.000) 1.260 6.408 ( -1.379 0.000 0.000) 1.379 6.763 ( 1.020 0.000 0.000) 1.020 6.783 ( -0.903 0.000 0.000) 0.903 8.312 ( 0.349 0.000 0.000) 0.349 8.314 ( 0.332 0.000 0.000) 0.332 8.551 ( 11.289 0.000 0.000) 11.289 8.816 ( -15.312 0.000 0.000) 15.312 9.979 ( 0.327 0.000 0.000) 0.327 9.985 ( -0.243 0.000 0.000) 0.243 10.740 ( 0.467 0.000 0.000) 0.467 10.750 ( -0.479 0.000 0.000) 0.479 11.001 ( 0.056 0.000 0.000) 0.056 11.002 ( -0.044 0.000 0.000) 0.044 11.822 ( 20.904 0.000 0.000) 20.904 12.198 ( -17.026 0.000 0.000) 17.026 14.588 ( 0.011 0.000 0.000) 0.011 14.588 ( -0.013 0.000 0.000) 0.013 14.867 ( 0.559 0.000 0.000) 0.559 14.870 ( 0.453 0.000 0.000) 0.453 14.904 ( 0.423 0.000 0.000) 0.423 14.913 ( -0.464 0.000 0.000) 0.464 15.107 ( 4.272 0.000 0.000) 4.272 15.218 ( -6.844 0.000 0.000) 6.844 16.100 ( 3.269 0.000 0.000) 3.269 16.155 ( -2.321 0.000 0.000) 2.321 16.900 ( 4.099 0.000 0.000) 4.099 16.981 ( -3.941 0.000 0.000) 3.941 22.088 ( 2.307 0.000 0.000) 2.307 22.129 ( 4.700 0.000 0.000) 4.700 22.136 ( -2.463 0.000 0.000) 2.463 22.213 ( -3.861 0.000 0.000) 3.861 22.262 ( 6.293 0.000 0.000) 6.293 22.395 ( -6.905 0.000 0.000) 6.905 23.302 ( 1.286 0.000 0.000) 1.286 23.326 ( -1.136 0.000 0.000) 1.136 105.116 ( 1.327 0.000 0.000) 1.327 105.143 ( -1.451 0.000 0.000) 1.451 105.223 ( 0.469 0.000 0.000) 0.469 105.231 ( -0.352 0.000 0.000) 0.352 ======================= Grid point 5 (4/75) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( 0.000 12.826 0.000) 12.826 0.307 ( 0.000 15.366 0.000) 15.366 0.705 ( 0.000 26.179 0.000) 26.179 0.789 ( 0.000 2.776 0.000) 2.776 1.335 ( 0.000 -2.601 0.000) 2.601 1.340 ( 0.000 -0.900 0.000) 0.900 1.535 ( 0.000 -4.279 0.000) 4.279 1.626 ( 0.000 0.808 0.000) 0.808 1.642 ( 0.000 -2.641 0.000) 2.641 1.644 ( 0.000 -0.926 0.000) 0.926 1.691 ( 0.000 0.046 0.000) 0.046 2.304 ( 0.000 17.910 0.000) 17.910 2.531 ( 0.000 30.372 0.000) 30.372 2.595 ( 0.000 15.742 0.000) 15.742 4.327 ( 0.000 -0.951 0.000) 0.951 4.677 ( 0.000 -1.099 0.000) 1.099 4.999 ( 0.000 -2.351 0.000) 2.351 5.134 ( 0.000 -3.087 0.000) 3.087 5.447 ( 0.000 -5.123 0.000) 5.123 5.669 ( 0.000 -7.168 0.000) 7.168 6.391 ( 0.000 3.512 0.000) 3.512 6.524 ( 0.000 7.976 0.000) 7.976 6.756 ( 0.000 2.577 0.000) 2.577 7.189 ( 0.000 1.736 0.000) 1.736 8.119 ( 0.000 -14.351 0.000) 14.351 8.447 ( 0.000 13.169 0.000) 13.169 8.495 ( 0.000 14.010 0.000) 14.010 8.911 ( 0.000 -22.961 0.000) 22.961 10.198 ( 0.000 18.587 0.000) 18.587 10.375 ( 0.000 30.460 0.000) 30.460 10.630 ( 0.000 -10.540 0.000) 10.540 10.683 ( 0.000 -8.206 0.000) 8.206 11.103 ( 0.000 10.050 0.000) 10.050 11.127 ( 0.000 6.117 0.000) 6.117 11.209 ( 0.000 0.994 0.000) 0.994 12.367 ( 0.000 -16.882 0.000) 16.882 13.457 ( 0.000 -4.361 0.000) 4.361 14.701 ( 0.000 10.648 0.000) 10.648 14.724 ( 0.000 -10.857 0.000) 10.857 14.770 ( 0.000 -7.821 0.000) 7.821 14.925 ( 0.000 -0.192 0.000) 0.192 14.930 ( 0.000 3.038 0.000) 3.038 14.955 ( 0.000 -8.934 0.000) 8.934 15.948 ( 0.000 -5.145 0.000) 5.145 16.143 ( 0.000 -5.556 0.000) 5.556 16.328 ( 0.000 3.938 0.000) 3.938 16.781 ( 0.000 -2.527 0.000) 2.527 17.042 ( 0.000 -1.148 0.000) 1.148 21.553 ( 0.000 2.001 0.000) 2.001 21.996 ( 0.000 -0.889 0.000) 0.889 22.120 ( 0.000 7.919 0.000) 7.919 22.216 ( 0.000 -2.676 0.000) 2.676 22.247 ( 0.000 0.461 0.000) 0.461 22.489 ( 0.000 -5.978 0.000) 5.978 23.254 ( 0.000 -1.786 0.000) 1.786 23.858 ( 0.000 -3.875 0.000) 3.875 105.085 ( 0.000 -0.069 0.000) 0.069 105.086 ( 0.000 -0.087 0.000) 0.087 105.174 ( 0.000 -0.782 0.000) 0.782 105.198 ( 0.000 -0.749 0.000) 0.749 ======================= Grid point 6 (5/75) ======================= q-point: ( 0.20 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 9.357 10.524 0.000) 14.082 0.542 ( 17.343 7.073 0.000) 18.730 0.734 ( 5.661 20.566 0.000) 21.331 0.776 ( -1.354 4.305 0.000) 4.513 1.111 ( -11.727 -0.105 0.000) 11.727 1.502 ( -4.573 -4.149 0.000) 6.174 1.545 ( 8.873 -2.706 0.000) 9.276 1.597 ( -1.723 0.423 0.000) 1.774 1.626 ( 0.335 0.550 0.000) 0.644 1.677 ( 4.168 -2.526 0.000) 4.873 1.729 ( 1.760 -0.852 0.000) 1.956 2.243 ( -6.677 10.363 0.000) 12.328 2.461 ( -3.232 36.799 0.000) 36.940 2.540 ( -4.488 23.647 0.000) 24.069 4.392 ( 6.083 -1.501 0.000) 6.266 4.719 ( 0.022 -4.656 0.000) 4.656 5.051 ( 3.257 -5.735 0.000) 6.596 5.127 ( -0.704 -3.216 0.000) 3.292 5.468 ( 2.016 -5.257 0.000) 5.631 5.645 ( -2.367 -6.884 0.000) 7.279 6.404 ( 1.211 3.769 0.000) 3.959 6.509 ( -1.486 7.289 0.000) 7.439 6.770 ( 1.382 3.306 0.000) 3.583 6.999 ( -10.477 10.990 0.000) 15.183 8.174 ( 5.775 -14.717 0.000) 15.809 8.451 ( 0.416 13.289 0.000) 13.295 8.486 ( -0.564 13.567 0.000) 13.578 8.806 ( -9.958 -21.539 0.000) 23.729 10.203 ( 0.534 18.931 0.000) 18.938 10.321 ( -3.993 26.198 0.000) 26.501 10.646 ( 1.011 -8.571 0.000) 8.630 10.680 ( -0.253 -8.097 0.000) 8.101 11.132 ( 1.349 11.748 0.000) 11.825 11.145 ( 0.506 13.222 0.000) 13.232 11.364 ( 15.392 -6.373 0.000) 16.659 12.288 ( -8.210 -15.904 0.000) 17.898 13.905 ( 26.944 -27.371 0.000) 38.408 14.588 ( -6.308 -4.950 0.000) 8.018 14.792 ( 1.994 -8.083 0.000) 8.325 14.844 ( 6.352 3.773 0.000) 7.388 14.905 ( -1.517 -3.693 0.000) 3.992 14.933 ( 0.206 2.718 0.000) 2.726 14.989 ( 3.590 -4.404 0.000) 5.682 15.840 ( -20.962 11.443 0.000) 23.882 16.039 ( -5.131 5.057 0.000) 7.205 16.131 ( -1.211 -5.545 0.000) 5.675 16.808 ( 2.694 -2.459 0.000) 3.648 17.023 ( -2.255 -1.696 0.000) 2.822 21.820 ( 15.950 -12.297 0.000) 20.140 22.040 ( 4.553 -1.493 0.000) 4.791 22.134 ( 1.574 7.364 0.000) 7.530 22.198 ( -1.904 -4.124 0.000) 4.543 22.228 ( -1.807 2.099 0.000) 2.770 22.450 ( -3.967 -5.518 0.000) 6.796 23.271 ( 1.774 -1.115 0.000) 2.095 23.622 ( -14.498 8.676 0.000) 16.896 105.092 ( 0.751 -0.237 0.000) 0.788 105.159 ( 3.747 -3.775 0.000) 5.318 105.162 ( -1.050 -0.650 0.000) 1.235 105.203 ( 0.323 -0.965 0.000) 1.017 ======================= Grid point 7 (6/75) ======================= q-point: ( 0.40 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 11.837 5.195 0.000) 12.926 0.691 ( 2.950 13.699 0.000) 14.013 0.740 ( -2.236 8.527 0.000) 8.815 0.849 ( -10.082 1.937 0.000) 10.266 1.057 ( 16.210 3.220 0.000) 16.527 1.344 ( -11.688 -1.213 0.000) 11.751 1.593 ( 0.562 -0.041 0.000) 0.564 1.605 ( -0.453 0.045 0.000) 0.455 1.684 ( 4.021 -1.186 0.000) 4.192 1.736 ( -1.195 -1.095 0.000) 1.621 1.826 ( 10.482 -3.452 0.000) 11.036 2.051 ( -12.066 -0.192 0.000) 12.068 2.438 ( 0.389 37.177 0.000) 37.179 2.467 ( -2.630 34.296 0.000) 34.396 4.532 ( 7.624 -2.524 0.000) 8.031 4.662 ( -5.318 -3.528 0.000) 6.382 5.090 ( 1.160 -4.787 0.000) 4.925 5.110 ( -0.984 -3.679 0.000) 3.809 5.520 ( 3.214 -5.642 0.000) 6.493 5.586 ( -3.481 -6.247 0.000) 7.152 6.434 ( 1.875 4.696 0.000) 5.057 6.473 ( -2.060 5.962 0.000) 6.307 6.806 ( 2.354 5.004 0.000) 5.530 6.866 ( -4.231 7.832 0.000) 8.902 8.336 ( 10.694 -15.495 0.000) 18.827 8.461 ( 0.558 13.925 0.000) 13.936 8.475 ( -0.579 12.565 0.000) 12.578 8.573 ( -12.969 -19.266 0.000) 23.224 10.220 ( 1.288 20.033 0.000) 20.074 10.256 ( -2.565 22.243 0.000) 22.390 10.662 ( 0.682 -7.804 0.000) 7.834 10.673 ( -0.475 -7.870 0.000) 7.884 11.146 ( 0.336 13.659 0.000) 13.664 11.149 ( 0.022 14.111 0.000) 14.111 11.716 ( 19.188 -9.735 0.000) 21.517 12.057 ( -15.347 -13.197 0.000) 20.240 14.272 ( 12.650 -21.118 0.000) 24.617 14.458 ( -7.580 -12.120 0.000) 14.295 14.834 ( 2.175 -7.418 0.000) 7.731 14.872 ( -1.800 -5.769 0.000) 6.043 14.921 ( 1.691 2.408 0.000) 2.943 14.935 ( -0.112 2.049 0.000) 2.052 15.134 ( 11.598 6.018 0.000) 13.067 15.423 ( -18.392 15.272 0.000) 23.906 16.052 ( 2.355 -4.121 0.000) 4.746 16.098 ( -2.130 -5.311 0.000) 5.722 16.877 ( 4.192 -2.260 0.000) 4.763 16.960 ( -4.021 -1.976 0.000) 4.480 22.031 ( 7.130 -8.809 0.000) 11.333 22.136 ( 3.460 2.404 0.000) 4.213 22.138 ( -4.314 -6.507 0.000) 7.807 22.186 ( -2.314 4.464 0.000) 5.028 22.204 ( 6.579 -0.216 0.000) 6.582 22.343 ( -6.796 -4.342 0.000) 8.065 23.323 ( 3.676 1.182 0.000) 3.861 23.421 ( -6.963 5.605 0.000) 8.939 105.112 ( 1.257 -0.342 0.000) 1.303 105.138 ( -1.367 -0.487 0.000) 1.451 105.200 ( 0.937 -2.518 0.000) 2.687 105.207 ( -0.002 -1.471 0.000) 1.471 ======================= Grid point 10 (7/75) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 0.000 12.077 0.000) 12.077 0.615 ( 0.000 15.265 0.000) 15.265 0.866 ( 0.000 4.719 0.000) 4.719 1.015 ( 0.000 6.198 0.000) 6.198 1.272 ( 0.000 -3.200 0.000) 3.200 1.329 ( 0.000 0.155 0.000) 0.155 1.439 ( 0.000 -5.106 0.000) 5.106 1.611 ( 0.000 -0.409 0.000) 0.409 1.620 ( 0.000 -2.079 0.000) 2.079 1.643 ( 0.000 0.783 0.000) 0.783 1.699 ( 0.000 0.927 0.000) 0.927 2.307 ( 0.000 -6.926 0.000) 6.926 3.276 ( 0.000 39.612 0.000) 39.612 3.310 ( 0.000 41.190 0.000) 41.190 4.322 ( 0.000 0.949 0.000) 0.949 4.659 ( 0.000 -0.441 0.000) 0.441 4.931 ( 0.000 -4.314 0.000) 4.314 5.049 ( 0.000 -5.236 0.000) 5.236 5.303 ( 0.000 -8.985 0.000) 8.985 5.465 ( 0.000 -12.906 0.000) 12.906 6.491 ( 0.000 6.428 0.000) 6.428 6.741 ( 0.000 13.042 0.000) 13.042 6.894 ( 0.000 12.638 0.000) 12.638 7.306 ( 0.000 11.282 0.000) 11.282 7.775 ( 0.000 -18.130 0.000) 18.130 8.399 ( 0.000 -20.889 0.000) 20.889 8.869 ( 0.000 21.570 0.000) 21.570 8.891 ( 0.000 24.360 0.000) 24.360 10.284 ( 0.000 -24.278 0.000) 24.278 10.412 ( 0.000 -19.297 0.000) 19.297 10.644 ( 0.000 24.358 0.000) 24.358 10.981 ( 0.000 -11.367 0.000) 11.367 11.033 ( 0.000 34.137 0.000) 34.137 11.369 ( 0.000 14.811 0.000) 14.811 11.567 ( 0.000 24.787 0.000) 24.787 11.922 ( 0.000 -25.651 0.000) 25.651 13.352 ( 0.000 -5.444 0.000) 5.444 14.419 ( 0.000 -19.156 0.000) 19.156 14.541 ( 0.000 -14.819 0.000) 14.819 14.686 ( 0.000 -17.149 0.000) 17.149 14.925 ( 0.000 0.609 0.000) 0.609 14.981 ( 0.000 15.189 0.000) 15.189 14.997 ( 0.000 3.436 0.000) 3.436 15.803 ( 0.000 -9.108 0.000) 9.108 16.002 ( 0.000 -7.497 0.000) 7.497 16.438 ( 0.000 6.778 0.000) 6.778 16.702 ( 0.000 -5.475 0.000) 5.475 17.010 ( 0.000 -2.019 0.000) 2.019 21.609 ( 0.000 3.531 0.000) 3.531 21.969 ( 0.000 -1.823 0.000) 1.823 22.071 ( 0.000 -8.336 0.000) 8.336 22.326 ( 0.000 -9.809 0.000) 9.809 22.341 ( 0.000 13.668 0.000) 13.668 22.352 ( 0.000 7.221 0.000) 7.221 23.194 ( 0.000 -4.333 0.000) 4.333 23.742 ( 0.000 -7.715 0.000) 7.715 105.083 ( 0.000 -0.108 0.000) 0.108 105.084 ( 0.000 -0.128 0.000) 0.128 105.155 ( 0.000 -1.049 0.000) 1.049 105.178 ( 0.000 -1.184 0.000) 1.184 ======================= Grid point 11 (8/75) ======================= q-point: ( 0.20 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 4.030 13.104 0.000) 13.710 0.680 ( 13.462 7.197 0.000) 15.265 0.870 ( 0.437 4.982 0.000) 5.001 1.005 ( -0.175 6.459 0.000) 6.461 1.118 ( -8.530 1.080 0.000) 8.598 1.419 ( -2.566 -4.230 0.000) 4.947 1.485 ( 8.924 -2.929 0.000) 9.392 1.596 ( -1.351 -0.800 0.000) 1.570 1.633 ( 0.668 0.154 0.000) 0.686 1.651 ( 2.492 -0.249 0.000) 2.505 1.713 ( 0.653 -0.551 0.000) 0.855 2.217 ( -8.867 -5.960 0.000) 10.684 3.271 ( -0.273 40.746 0.000) 40.747 3.302 ( -0.729 41.410 0.000) 41.416 4.372 ( 4.829 0.167 0.000) 4.832 4.654 ( -1.155 -1.697 0.000) 2.052 4.948 ( 1.537 -5.225 0.000) 5.446 5.039 ( -1.020 -5.422 0.000) 5.517 5.319 ( 1.608 -9.241 0.000) 9.380 5.449 ( -1.593 -12.395 0.000) 12.497 6.510 ( 1.848 6.784 0.000) 7.032 6.701 ( -3.373 11.605 0.000) 12.085 6.931 ( 3.184 13.904 0.000) 14.264 7.227 ( -6.715 14.393 0.000) 15.883 7.822 ( 4.880 -18.550 0.000) 19.181 8.329 ( -7.004 -21.241 0.000) 22.366 8.859 ( -0.715 22.584 0.000) 22.596 8.879 ( -0.984 24.254 0.000) 24.274 10.297 ( 1.276 -22.911 0.000) 22.946 10.397 ( -1.416 -18.579 0.000) 18.633 10.664 ( 1.897 23.129 0.000) 23.207 10.864 ( -5.562 14.532 0.000) 15.561 11.222 ( 12.318 5.152 0.000) 13.352 11.424 ( 4.209 15.640 0.000) 16.196 11.569 ( 0.164 24.046 0.000) 24.047 11.876 ( -4.794 -22.882 0.000) 23.379 13.535 ( 16.209 -12.858 0.000) 20.690 14.333 ( -7.894 -18.290 0.000) 19.921 14.557 ( 1.594 -15.138 0.000) 15.222 14.678 ( -1.045 -16.849 0.000) 16.881 14.928 ( 0.771 1.364 0.000) 1.566 14.991 ( -0.609 3.081 0.000) 3.140 15.091 ( 10.174 13.114 0.000) 16.598 15.788 ( -2.180 -8.421 0.000) 8.699 15.993 ( -0.803 -7.052 0.000) 7.098 16.253 ( -15.714 11.388 0.000) 19.406 16.732 ( 3.008 -5.228 0.000) 6.031 16.981 ( -2.889 -2.482 0.000) 3.809 21.711 ( 8.706 -0.975 0.000) 8.760 22.001 ( 3.234 -2.520 0.000) 4.100 22.051 ( -2.014 -8.001 0.000) 8.250 22.284 ( -3.555 -6.901 0.000) 7.763 22.342 ( 0.177 12.945 0.000) 12.947 22.359 ( 0.134 5.581 0.000) 5.583 23.223 ( 3.061 -3.880 0.000) 4.942 23.642 ( -8.858 -4.453 0.000) 9.914 105.087 ( 0.621 -0.263 0.000) 0.674 105.114 ( 2.250 -1.212 0.000) 2.556 105.146 ( -0.833 -0.901 0.000) 1.227 105.179 ( -0.049 -1.372 0.000) 1.373 ======================= Grid point 12 (9/75) ======================= q-point: ( 0.40 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 6.374 7.988 0.000) 10.219 0.844 ( 0.901 3.291 0.000) 3.412 0.883 ( 1.015 5.973 0.000) 6.058 0.940 ( -6.327 6.338 0.000) 8.956 1.126 ( 10.237 3.218 0.000) 10.731 1.319 ( -7.953 -1.238 0.000) 8.049 1.592 ( 0.803 -0.159 0.000) 0.819 1.609 ( 0.464 0.452 0.000) 0.647 1.641 ( 3.769 -3.228 0.000) 4.962 1.704 ( -1.812 -1.970 0.000) 2.677 1.770 ( 9.590 -2.015 0.000) 9.800 1.997 ( -12.745 -4.008 0.000) 13.360 3.272 ( 0.436 41.749 0.000) 41.752 3.285 ( -0.870 41.769 0.000) 41.778 4.487 ( 6.400 -1.271 0.000) 6.525 4.598 ( -4.636 -2.149 0.000) 5.110 4.981 ( 1.716 -6.017 0.000) 6.257 5.013 ( -1.575 -5.827 0.000) 6.036 5.359 ( 2.422 -10.011 0.000) 10.300 5.408 ( -2.455 -11.204 0.000) 11.470 6.560 ( 3.213 7.878 0.000) 8.507 6.629 ( -3.838 9.578 0.000) 10.318 7.003 ( 4.264 15.470 0.000) 16.047 7.099 ( -5.854 16.237 0.000) 17.260 7.959 ( 9.048 -19.453 0.000) 21.454 8.153 ( -10.349 -20.632 0.000) 23.082 8.852 ( 0.092 23.437 0.000) 23.437 8.861 ( -0.769 23.826 0.000) 23.838 10.328 ( 1.791 -20.345 0.000) 20.424 10.364 ( -1.885 -18.589 0.000) 18.685 10.712 ( 2.921 21.358 0.000) 21.556 10.776 ( -3.794 19.314 0.000) 19.683 11.446 ( 8.457 1.189 0.000) 8.540 11.487 ( 1.772 16.770 0.000) 16.863 11.589 ( 3.600 14.174 0.000) 14.624 11.740 ( -8.955 -13.932 0.000) 16.562 13.866 ( 16.266 -18.878 0.000) 24.919 14.139 ( -12.023 -18.757 0.000) 22.279 14.598 ( 2.467 -15.724 0.000) 15.916 14.645 ( -2.256 -16.184 0.000) 16.340 14.950 ( 1.317 1.463 0.000) 1.968 14.974 ( -1.112 2.236 0.000) 2.497 15.345 ( 15.486 11.510 0.000) 19.295 15.649 ( -13.632 3.169 0.000) 13.996 15.978 ( -0.376 -4.918 0.000) 4.932 16.013 ( -5.893 3.886 0.000) 7.059 16.810 ( 4.784 -4.508 0.000) 6.573 16.905 ( -4.729 -3.472 0.000) 5.867 21.877 ( 7.518 -5.476 0.000) 9.300 21.991 ( -4.376 -7.109 0.000) 8.348 22.087 ( 5.477 -4.397 0.000) 7.024 22.197 ( -5.390 -6.186 0.000) 8.205 22.347 ( 0.360 10.995 0.000) 11.001 22.355 ( -0.397 8.249 0.000) 8.259 23.312 ( 6.162 -2.731 0.000) 6.740 23.460 ( -8.971 -2.058 0.000) 9.204 105.104 ( 1.079 -0.444 0.000) 1.166 105.126 ( -1.155 -0.666 0.000) 1.333 105.153 ( 1.567 -1.932 0.000) 2.488 105.173 ( -0.601 -1.720 0.000) 1.822 ======================= Grid point 15 (10/75) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.000 9.660 0.000) 9.660 0.911 ( 0.000 13.554 0.000) 13.554 0.978 ( 0.000 6.895 0.000) 6.895 1.037 ( 0.000 -2.017 0.000) 2.017 1.224 ( 0.000 -1.224 0.000) 1.224 1.331 ( 0.000 -0.629 0.000) 0.629 1.332 ( 0.000 -5.578 0.000) 5.578 1.551 ( 0.000 -5.016 0.000) 5.016 1.619 ( 0.000 0.937 0.000) 0.937 1.654 ( 0.000 0.287 0.000) 0.287 1.735 ( 0.000 2.830 0.000) 2.830 2.138 ( 0.000 -9.283 0.000) 9.283 3.984 ( 0.000 29.221 0.000) 29.221 4.035 ( 0.000 29.509 0.000) 29.509 4.384 ( 0.000 5.550 0.000) 5.550 4.673 ( 0.000 2.119 0.000) 2.119 4.827 ( 0.000 -6.063 0.000) 6.063 4.929 ( 0.000 -6.727 0.000) 6.727 5.104 ( 0.000 -10.408 0.000) 10.408 5.171 ( 0.000 -15.813 0.000) 15.813 6.646 ( 0.000 8.935 0.000) 8.935 7.026 ( 0.000 15.041 0.000) 15.041 7.307 ( 0.000 28.920 0.000) 28.920 7.408 ( 0.000 -15.777 0.000) 15.777 7.701 ( 0.000 26.079 0.000) 26.079 7.998 ( 0.000 -18.603 0.000) 18.603 9.360 ( 0.000 25.979 0.000) 25.979 9.439 ( 0.000 29.813 0.000) 29.813 9.672 ( 0.000 -36.076 0.000) 36.076 9.899 ( 0.000 -31.766 0.000) 31.766 10.711 ( 0.000 -15.853 0.000) 15.853 11.129 ( 0.000 23.208 0.000) 23.208 11.304 ( 0.000 -27.788 0.000) 27.788 11.708 ( 0.000 9.221 0.000) 9.221 11.716 ( 0.000 33.453 0.000) 33.453 12.110 ( 0.000 27.674 0.000) 27.674 13.283 ( 0.000 0.075 0.000) 0.075 13.984 ( 0.000 -23.090 0.000) 23.090 14.189 ( 0.000 -19.854 0.000) 19.854 14.274 ( 0.000 -23.324 0.000) 23.324 14.964 ( 0.000 3.579 0.000) 3.579 15.075 ( 0.000 4.672 0.000) 4.672 15.229 ( 0.000 6.644 0.000) 6.644 15.597 ( 0.000 -10.988 0.000) 10.988 15.913 ( 0.000 1.156 0.000) 1.156 16.558 ( 0.000 -9.032 0.000) 9.032 16.588 ( 0.000 7.892 0.000) 7.892 16.957 ( 0.000 -3.373 0.000) 3.373 21.689 ( 0.000 4.302 0.000) 4.302 21.922 ( 0.000 -2.796 0.000) 2.796 21.925 ( 0.000 -5.443 0.000) 5.443 22.120 ( 0.000 -10.077 0.000) 10.077 22.519 ( 0.000 9.306 0.000) 9.306 22.647 ( 0.000 16.382 0.000) 16.382 23.078 ( 0.000 -7.176 0.000) 7.176 23.550 ( 0.000 -11.362 0.000) 11.362 105.081 ( 0.000 -0.103 0.000) 0.103 105.081 ( 0.000 -0.103 0.000) 0.103 105.136 ( 0.000 -0.714 0.000) 0.714 105.154 ( 0.000 -1.151 0.000) 1.151 ======================= Grid point 16 (11/75) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 6.693 5.936 0.000) 8.946 0.918 ( 0.494 12.605 0.000) 12.615 0.974 ( 0.023 5.432 0.000) 5.432 1.045 ( 0.756 -1.236 0.000) 1.449 1.161 ( -2.808 3.435 0.000) 4.436 1.334 ( -0.240 -4.081 0.000) 4.088 1.430 ( 7.091 -2.883 0.000) 7.655 1.548 ( -0.012 -4.338 0.000) 4.338 1.638 ( 0.910 0.395 0.000) 0.992 1.653 ( 1.070 0.195 0.000) 1.088 1.725 ( -1.147 2.038 0.000) 2.339 2.073 ( -6.482 -7.895 0.000) 10.215 3.986 ( 0.259 29.119 0.000) 29.120 4.026 ( -0.871 29.078 0.000) 29.091 4.421 ( 3.549 5.135 0.000) 6.242 4.655 ( -1.931 1.964 0.000) 2.754 4.831 ( 0.424 -6.593 0.000) 6.606 4.913 ( -1.514 -7.153 0.000) 7.311 5.114 ( 0.995 -10.722 0.000) 10.768 5.168 ( -0.336 -14.966 0.000) 14.970 6.673 ( 2.822 9.495 0.000) 9.905 6.969 ( -5.044 14.718 0.000) 15.559 7.355 ( 4.267 28.858 0.000) 29.172 7.456 ( 4.790 -15.707 0.000) 16.421 7.654 ( -4.327 26.994 0.000) 27.339 7.930 ( -6.624 -18.382 0.000) 19.539 9.359 ( 0.076 26.356 0.000) 26.356 9.423 ( -1.509 29.406 0.000) 29.445 9.702 ( 2.852 -35.550 0.000) 35.665 9.882 ( -1.734 -32.082 0.000) 32.129 10.743 ( 3.226 -15.623 0.000) 15.952 11.050 ( -5.926 3.464 0.000) 6.864 11.398 ( 7.185 -6.709 0.000) 9.830 11.699 ( -1.854 30.661 0.000) 30.717 11.790 ( 7.339 11.586 0.000) 13.715 12.096 ( -1.538 26.641 0.000) 26.685 13.356 ( 7.305 -4.063 0.000) 8.359 13.917 ( -6.524 -21.785 0.000) 22.741 14.198 ( 0.933 -20.196 0.000) 20.218 14.272 ( -0.445 -23.081 0.000) 23.086 14.974 ( 1.018 3.762 0.000) 3.898 15.064 ( -1.017 4.603 0.000) 4.714 15.298 ( 6.546 3.974 0.000) 7.658 15.588 ( -1.026 -10.913 0.000) 10.961 15.928 ( 1.907 3.227 0.000) 3.749 16.470 ( -11.218 10.298 0.000) 15.228 16.595 ( 3.705 -8.625 0.000) 9.387 16.918 ( -3.949 -4.031 0.000) 5.643 21.731 ( 3.869 2.407 0.000) 4.556 21.915 ( -1.079 -4.952 0.000) 5.068 21.941 ( 1.870 -3.374 0.000) 3.858 22.102 ( -1.824 -9.283 0.000) 9.460 22.531 ( 1.115 9.846 0.000) 9.909 22.633 ( -1.341 15.609 0.000) 15.666 23.112 ( 3.480 -7.179 0.000) 7.978 23.490 ( -5.805 -10.178 0.000) 11.717 105.083 ( 0.468 -0.083 0.000) 0.476 105.097 ( 1.221 -0.583 0.000) 1.353 105.130 ( -0.615 -0.605 0.000) 0.863 105.152 ( -0.272 -1.236 0.000) 1.266 ======================= Grid point 17 (12/75) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 1.923 3.061 0.000) 3.615 0.919 ( -0.305 7.249 0.000) 7.255 0.992 ( 1.792 5.031 0.000) 5.341 1.033 ( -2.102 2.059 0.000) 2.943 1.197 ( 5.789 4.714 0.000) 7.466 1.299 ( -3.723 -0.359 0.000) 3.740 1.556 ( 4.362 -4.978 0.000) 6.618 1.561 ( 1.331 -3.703 0.000) 3.935 1.629 ( 0.303 1.401 0.000) 1.433 1.684 ( -3.183 0.806 0.000) 3.283 1.738 ( 6.953 -1.465 0.000) 7.106 1.908 ( -9.703 -4.677 0.000) 10.772 3.994 ( 0.560 28.838 0.000) 28.843 4.008 ( -0.870 28.692 0.000) 28.705 4.507 ( 4.918 3.786 0.000) 6.206 4.596 ( -4.063 2.395 0.000) 4.716 4.847 ( 1.252 -7.463 0.000) 7.568 4.878 ( -1.889 -7.680 0.000) 7.909 5.137 ( 1.187 -11.684 0.000) 11.745 5.157 ( -0.834 -13.236 0.000) 13.262 6.750 ( 4.987 11.026 0.000) 12.102 6.858 ( -5.960 13.063 0.000) 14.358 7.449 ( 5.193 29.360 0.000) 29.816 7.549 ( -3.935 25.974 0.000) 26.270 7.593 ( 6.891 -13.787 0.000) 15.413 7.767 ( -9.472 -17.799 0.000) 20.162 9.367 ( 0.832 27.302 0.000) 27.314 9.391 ( -1.556 28.404 0.000) 28.447 9.768 ( 3.643 -34.358 0.000) 34.550 9.834 ( -3.059 -33.019 0.000) 33.160 10.826 ( 5.116 -13.864 0.000) 14.778 10.934 ( -5.895 -8.493 0.000) 10.339 11.535 ( 6.582 10.091 0.000) 12.048 11.641 ( -4.212 22.562 0.000) 22.952 11.938 ( 6.994 17.493 0.000) 18.840 12.044 ( -3.954 23.257 0.000) 23.591 13.541 ( 10.963 -12.236 0.000) 16.428 13.751 ( -10.193 -18.375 0.000) 21.013 14.223 ( 1.556 -21.107 0.000) 21.165 14.253 ( -1.401 -22.231 0.000) 22.275 15.002 ( 1.782 4.072 0.000) 4.445 15.037 ( -1.725 4.389 0.000) 4.716 15.444 ( 7.346 -3.358 0.000) 8.077 15.549 ( -3.409 -9.527 0.000) 10.118 16.009 ( 7.192 9.286 0.000) 11.745 16.215 ( -13.390 13.000 0.000) 18.663 16.692 ( 6.094 -7.413 0.000) 9.596 16.816 ( -6.252 -5.648 0.000) 8.425 21.814 ( 4.203 -0.997 0.000) 4.320 21.881 ( -2.574 -3.508 0.000) 4.351 21.991 ( 3.112 -5.029 0.000) 5.914 22.053 ( -3.097 -7.310 0.000) 7.939 22.560 ( 1.876 11.446 0.000) 11.599 22.599 ( -2.025 13.667 0.000) 13.816 23.209 ( 6.466 -7.381 0.000) 9.813 23.351 ( -7.813 -8.310 0.000) 11.406 105.097 ( 0.876 -0.211 0.000) 0.901 105.114 ( -0.916 -0.400 0.000) 0.999 105.123 ( 1.252 -1.156 0.000) 1.704 105.142 ( -0.759 -1.327 0.000) 1.529 ======================= Grid point 20 (13/75) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 0.000 5.786 0.000) 5.786 0.976 ( 0.000 -3.703 0.000) 3.703 1.087 ( 0.000 6.565 0.000) 6.565 1.199 ( 0.000 12.299 0.000) 12.299 1.215 ( 0.000 -6.122 0.000) 6.122 1.235 ( 0.000 2.272 0.000) 2.272 1.294 ( 0.000 -2.902 0.000) 2.902 1.413 ( 0.000 -8.832 0.000) 8.832 1.639 ( 0.000 0.979 0.000) 0.979 1.654 ( 0.000 -0.387 0.000) 0.387 1.817 ( 0.000 5.513 0.000) 5.513 1.957 ( 0.000 -8.312 0.000) 8.312 4.432 ( 0.000 16.260 0.000) 16.260 4.479 ( 0.000 15.111 0.000) 15.111 4.539 ( 0.000 8.730 0.000) 8.730 4.675 ( 0.000 -8.741 0.000) 8.741 4.756 ( 0.000 5.405 0.000) 5.405 4.783 ( 0.000 -7.099 0.000) 7.099 4.862 ( 0.000 -13.902 0.000) 13.902 4.905 ( 0.000 -9.041 0.000) 9.041 6.849 ( 0.000 11.415 0.000) 11.415 7.104 ( 0.000 -14.025 0.000) 14.025 7.333 ( 0.000 15.528 0.000) 15.528 7.650 ( 0.000 -16.318 0.000) 16.318 8.022 ( 0.000 40.899 0.000) 40.899 8.369 ( 0.000 38.530 0.000) 38.530 8.874 ( 0.000 -42.501 0.000) 42.501 9.170 ( 0.000 -39.730 0.000) 39.730 9.876 ( 0.000 24.972 0.000) 24.972 10.063 ( 0.000 31.899 0.000) 31.899 10.341 ( 0.000 -21.035 0.000) 21.035 10.700 ( 0.000 -31.352 0.000) 31.352 11.543 ( 0.000 17.268 0.000) 17.268 11.775 ( 0.000 -4.559 0.000) 4.559 12.332 ( 0.000 25.869 0.000) 25.869 12.548 ( 0.000 9.665 0.000) 9.665 13.414 ( 0.000 13.349 0.000) 13.349 13.607 ( 0.000 -8.526 0.000) 8.526 13.772 ( 0.000 -20.749 0.000) 20.749 13.797 ( 0.000 -21.979 0.000) 21.979 15.070 ( 0.000 6.773 0.000) 6.773 15.197 ( 0.000 7.665 0.000) 7.665 15.212 ( 0.000 -6.154 0.000) 6.154 15.379 ( 0.000 -10.352 0.000) 10.352 16.076 ( 0.000 12.799 0.000) 12.799 16.340 ( 0.000 -12.517 0.000) 12.517 16.742 ( 0.000 7.240 0.000) 7.240 16.870 ( 0.000 -5.399 0.000) 5.399 21.776 ( 0.000 4.291 0.000) 4.291 21.857 ( 0.000 -3.695 0.000) 3.695 21.874 ( 0.000 0.556 0.000) 0.556 21.947 ( 0.000 -6.579 0.000) 6.579 22.715 ( 0.000 10.018 0.000) 10.018 22.911 ( 0.000 -9.279 0.000) 9.279 22.979 ( 0.000 16.382 0.000) 16.382 23.290 ( 0.000 -14.449 0.000) 14.449 105.080 ( 0.000 -0.040 0.000) 0.040 105.080 ( 0.000 -0.040 0.000) 0.040 105.128 ( 0.000 -0.028 0.000) 0.028 105.135 ( 0.000 -0.686 0.000) 0.686 ======================= Grid point 21 (14/75) ======================= q-point: ( 0.20 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 2.481 4.148 0.000) 4.834 0.991 ( 1.395 -3.538 0.000) 3.803 1.078 ( -1.079 4.864 0.000) 4.982 1.118 ( -4.175 4.206 0.000) 5.926 1.255 ( 2.662 5.404 0.000) 6.024 1.289 ( 3.520 2.259 0.000) 4.183 1.357 ( 5.134 -4.504 0.000) 6.830 1.424 ( 1.157 -7.725 0.000) 7.811 1.647 ( 0.565 0.485 0.000) 0.745 1.654 ( 0.680 -0.140 0.000) 0.694 1.795 ( -2.288 4.894 0.000) 5.402 1.918 ( -3.948 -7.199 0.000) 8.210 4.428 ( -0.337 15.854 0.000) 15.857 4.453 ( -1.721 14.551 0.000) 14.653 4.573 ( 2.523 7.455 0.000) 7.870 4.667 ( -0.764 -8.513 0.000) 8.547 4.747 ( -0.814 5.643 0.000) 5.701 4.758 ( -1.883 -6.395 0.000) 6.666 4.880 ( 1.359 -12.947 0.000) 13.018 4.908 ( 0.257 -9.532 0.000) 9.535 6.888 ( 3.879 11.848 0.000) 12.467 7.148 ( 4.496 -14.217 0.000) 14.911 7.273 ( -5.743 15.385 0.000) 16.421 7.586 ( -6.185 -16.143 0.000) 17.287 8.066 ( 4.056 40.585 0.000) 40.787 8.337 ( -3.095 39.011 0.000) 39.134 8.912 ( 3.552 -42.205 0.000) 42.355 9.146 ( -2.407 -40.054 0.000) 40.127 9.886 ( 1.066 25.589 0.000) 25.611 10.034 ( -2.694 31.002 0.000) 31.119 10.364 ( 2.421 -21.742 0.000) 21.877 10.642 ( -5.145 -29.048 0.000) 29.500 11.653 ( 10.223 16.829 0.000) 19.690 11.883 ( 10.270 -4.179 0.000) 11.087 12.277 ( -5.620 24.658 0.000) 25.290 12.500 ( -4.984 7.550 0.000) 9.047 13.429 ( 1.555 11.808 0.000) 11.910 13.583 ( -2.282 -5.705 0.000) 6.144 13.777 ( 0.410 -20.815 0.000) 20.819 13.799 ( 0.086 -21.936 0.000) 21.936 15.084 ( 1.387 7.084 0.000) 7.219 15.187 ( -1.015 7.718 0.000) 7.785 15.238 ( 2.496 -7.316 0.000) 7.730 15.371 ( -0.930 -10.390 0.000) 10.432 16.121 ( 4.781 13.318 0.000) 14.150 16.385 ( 4.570 -12.176 0.000) 13.006 16.662 ( -7.851 8.728 0.000) 11.739 16.814 ( -5.534 -6.380 0.000) 8.446 21.793 ( 1.582 3.591 0.000) 3.924 21.868 ( 1.098 -3.794 0.000) 3.950 21.870 ( -0.358 0.696 0.000) 0.783 21.942 ( -0.605 -6.179 0.000) 6.209 22.737 ( 2.225 10.522 0.000) 10.755 22.941 ( 3.097 -9.600 0.000) 10.087 22.950 ( -2.816 15.671 0.000) 15.922 23.248 ( -4.181 -13.724 0.000) 14.347 105.083 ( 0.481 0.131 0.000) 0.499 105.088 ( 0.716 -0.339 0.000) 0.792 105.124 ( -0.459 0.041 0.000) 0.461 105.132 ( -0.366 -0.734 0.000) 0.821 ======================= Grid point 22 (15/75) ======================= q-point: ( 0.40 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 2.971 3.249 0.000) 4.402 1.025 ( 1.988 -2.169 0.000) 2.942 1.030 ( -3.464 3.755 0.000) 5.109 1.063 ( -1.912 1.001 0.000) 2.158 1.316 ( 2.617 6.576 0.000) 7.078 1.333 ( 0.875 4.349 0.000) 4.437 1.445 ( 2.789 -6.055 0.000) 6.666 1.452 ( 1.314 -6.492 0.000) 6.624 1.665 ( 2.175 2.030 0.000) 2.975 1.705 ( 4.449 -1.893 0.000) 4.835 1.732 ( -3.988 3.543 0.000) 5.335 1.815 ( -6.208 -4.537 0.000) 7.689 4.422 ( -0.133 15.053 0.000) 15.054 4.428 ( -0.774 14.566 0.000) 14.587 4.619 ( 2.061 1.542 0.000) 2.574 4.649 ( -1.091 -6.150 0.000) 6.246 4.729 ( -0.865 -1.837 0.000) 2.030 4.729 ( -0.779 4.436 0.000) 4.504 4.902 ( 0.806 -11.829 0.000) 11.856 4.910 ( -0.090 -10.628 0.000) 10.628 6.993 ( 6.761 13.005 0.000) 14.657 7.137 ( -7.731 14.436 0.000) 16.376 7.270 ( 7.821 -14.765 0.000) 16.708 7.435 ( -8.785 -15.529 0.000) 17.842 8.160 ( 5.253 40.232 0.000) 40.574 8.259 ( -4.795 39.794 0.000) 40.082 8.995 ( 4.708 -41.568 0.000) 41.833 9.082 ( -4.076 -40.791 0.000) 40.994 9.919 ( 2.317 27.132 0.000) 27.231 9.974 ( -3.208 29.093 0.000) 29.270 10.432 ( 4.448 -23.504 0.000) 23.921 10.532 ( -5.757 -25.896 0.000) 26.528 11.887 ( 12.946 18.342 0.000) 22.451 12.119 ( -10.468 21.631 0.000) 24.031 12.122 ( 13.173 -2.009 0.000) 13.325 12.353 ( -10.119 2.604 0.000) 10.449 13.471 ( 2.703 7.320 0.000) 7.803 13.528 ( -3.076 0.722 0.000) 3.160 13.787 ( 0.584 -21.082 0.000) 21.090 13.797 ( -0.354 -21.565 0.000) 21.568 15.119 ( 2.095 7.575 0.000) 7.860 15.159 ( -1.842 7.769 0.000) 7.985 15.294 ( 2.932 -9.303 0.000) 9.755 15.343 ( -1.995 -10.272 0.000) 10.464 16.260 ( 9.443 13.525 0.000) 16.495 16.468 ( -11.298 11.698 0.000) 16.263 16.509 ( 7.907 -10.905 0.000) 13.470 16.673 ( -8.504 -8.667 0.000) 12.143 21.828 ( 1.830 2.210 0.000) 2.869 21.857 ( -1.080 1.184 0.000) 1.602 21.895 ( 1.559 -4.263 0.000) 4.539 21.924 ( -1.266 -5.210 0.000) 5.362 22.798 ( 3.885 11.948 0.000) 12.564 22.879 ( -4.249 13.915 0.000) 14.549 23.027 ( 5.509 -10.579 0.000) 11.928 23.143 ( -6.167 -12.119 0.000) 13.598 105.096 ( 0.790 0.197 0.000) 0.814 105.105 ( 0.918 -0.644 0.000) 1.121 105.112 ( -0.755 0.155 0.000) 0.771 105.121 ( -0.727 -0.772 0.000) 1.060 ======================= Grid point 45 (16/75) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 0.000 0.000 14.566) 14.566 0.298 ( 0.000 0.000 15.269) 15.269 0.687 ( 0.000 0.000 34.491) 34.491 0.805 ( 0.000 0.000 4.491) 4.491 1.357 ( 0.000 0.000 -0.628) 0.628 1.366 ( 0.000 0.000 1.204) 1.204 1.550 ( 0.000 0.000 -3.213) 3.213 1.584 ( 0.000 0.000 -3.168) 3.168 1.646 ( 0.000 0.000 -3.744) 3.744 1.720 ( 0.000 0.000 3.190) 3.190 1.721 ( 0.000 0.000 -0.167) 0.167 1.946 ( 0.000 0.000 0.808) 0.808 1.987 ( 0.000 0.000 -0.102) 0.102 2.557 ( 0.000 0.000 1.235) 1.235 4.394 ( 0.000 0.000 0.429) 0.429 4.674 ( 0.000 0.000 -1.666) 1.666 5.005 ( 0.000 0.000 -1.409) 1.409 5.386 ( 0.000 0.000 -7.115) 7.115 5.674 ( 0.000 0.000 5.080) 5.080 5.747 ( 0.000 0.000 0.348) 0.348 6.356 ( 0.000 0.000 0.130) 0.130 6.436 ( 0.000 0.000 -0.548) 0.548 6.744 ( 0.000 0.000 0.506) 0.506 6.802 ( 0.000 0.000 0.035) 0.035 8.282 ( 0.000 0.000 2.546) 2.546 8.297 ( 0.000 0.000 -0.436) 0.436 8.399 ( 0.000 0.000 2.435) 2.435 9.210 ( 0.000 0.000 -3.480) 3.480 9.970 ( 0.000 0.000 -0.058) 0.058 9.988 ( 0.000 0.000 -0.159) 0.159 10.733 ( 0.000 0.000 0.298) 0.298 10.761 ( 0.000 0.000 0.072) 0.072 11.000 ( 0.000 0.000 0.025) 0.025 11.003 ( 0.000 0.000 -0.001) 0.001 12.573 ( 0.000 0.000 2.707) 2.707 12.673 ( 0.000 0.000 -0.009) 0.009 13.537 ( 0.000 0.000 3.287) 3.287 14.588 ( 0.000 0.000 -0.013) 0.013 14.588 ( 0.000 0.000 -0.020) 0.020 14.796 ( 0.000 0.000 -5.695) 5.695 14.897 ( 0.000 0.000 0.260) 0.260 14.924 ( 0.000 0.000 0.044) 0.044 15.051 ( 0.000 0.000 0.440) 0.440 15.244 ( 0.000 0.000 -3.614) 3.614 16.027 ( 0.000 0.000 2.534) 2.534 16.217 ( 0.000 0.000 1.520) 1.520 16.947 ( 0.000 0.000 -0.656) 0.656 17.028 ( 0.000 0.000 -2.560) 2.560 21.543 ( 0.000 0.000 1.055) 1.055 21.941 ( 0.000 0.000 -5.401) 5.401 22.039 ( 0.000 0.000 0.091) 0.091 22.182 ( 0.000 0.000 -1.090) 1.090 22.387 ( 0.000 0.000 5.252) 5.252 22.570 ( 0.000 0.000 1.845) 1.845 23.271 ( 0.000 0.000 0.068) 0.068 23.344 ( 0.000 0.000 -0.572) 0.572 105.065 ( 0.000 0.000 -1.240) 1.240 105.099 ( 0.000 0.000 1.215) 1.215 105.259 ( 0.000 0.000 4.369) 4.369 105.673 ( 0.000 0.000 -2.655) 2.655 ======================= Grid point 46 (17/75) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 6.842 0.000 11.899) 13.726 0.403 ( 10.264 0.000 9.184) 13.773 0.770 ( -3.644 0.000 4.793) 6.021 0.851 ( 14.460 0.000 26.342) 30.050 1.131 ( -12.277 0.000 1.290) 12.345 1.538 ( 6.034 0.000 -1.850) 6.311 1.554 ( 0.353 0.000 -3.199) 3.218 1.581 ( -0.289 0.000 -3.159) 3.172 1.618 ( -5.442 0.000 1.804) 5.733 1.701 ( 4.041 0.000 -1.887) 4.460 1.776 ( 3.791 0.000 2.176) 4.372 1.951 ( 0.431 0.000 0.722) 0.841 1.983 ( -0.346 0.000 -0.011) 0.346 2.452 ( -10.087 0.000 2.069) 10.297 4.431 ( 4.476 0.000 0.821) 4.551 4.708 ( 0.536 0.000 -4.827) 4.857 5.037 ( 2.877 0.000 -2.794) 4.011 5.297 ( -7.556 0.000 -1.720) 7.749 5.586 ( -1.621 0.000 5.814) 6.036 5.751 ( -2.203 0.000 2.484) 3.320 6.363 ( 0.685 0.000 0.080) 0.690 6.427 ( -0.855 0.000 -0.460) 0.971 6.750 ( 0.650 0.000 0.435) 0.782 6.797 ( -0.488 0.000 0.063) 0.492 8.300 ( 0.552 0.000 -0.072) 0.556 8.302 ( 0.967 0.000 0.706) 1.197 8.439 ( 4.963 0.000 3.873) 6.295 9.120 ( -10.258 0.000 -0.299) 10.263 9.973 ( 0.235 0.000 -0.069) 0.245 9.987 ( -0.101 0.000 -0.150) 0.181 10.736 ( 0.258 0.000 0.273) 0.376 10.759 ( -0.283 0.000 0.091) 0.297 11.000 ( 0.037 0.000 0.021) 0.042 11.003 ( -0.021 0.000 0.001) 0.021 11.849 ( -18.464 0.000 25.035) 31.107 12.464 ( -10.753 0.000 0.896) 10.790 14.410 ( 28.074 0.000 -23.159) 36.394 14.588 ( 0.005 0.000 -0.013) 0.014 14.588 ( -0.008 0.000 -0.019) 0.021 14.900 ( 0.222 0.000 0.241) 0.328 14.907 ( 7.798 0.000 -3.517) 8.554 14.921 ( -0.285 0.000 0.067) 0.293 15.040 ( -0.990 0.000 -0.050) 0.992 15.229 ( -2.627 0.000 -6.318) 6.842 16.046 ( 2.601 0.000 1.875) 3.206 16.220 ( -0.494 0.000 1.824) 1.890 16.893 ( -1.904 0.000 2.493) 3.137 17.015 ( -1.810 0.000 -2.638) 3.199 21.835 ( 15.809 0.000 -13.582) 20.842 21.993 ( 5.336 0.000 -6.856) 8.688 22.051 ( 1.267 0.000 -0.001) 1.267 22.167 ( -1.482 0.000 -0.952) 1.761 22.354 ( -2.630 0.000 5.929) 6.486 22.532 ( -3.856 0.000 1.961) 4.326 23.279 ( 0.803 0.000 -0.018) 0.803 23.338 ( -0.596 0.000 -0.531) 0.798 105.082 ( 1.304 0.000 -1.968) 2.360 105.104 ( 0.367 0.000 0.711) 0.800 105.262 ( 0.377 0.000 4.371) 4.387 105.477 ( -11.095 0.000 8.307) 13.860 ======================= Grid point 47 (18/75) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 8.080 0.000 7.986) 11.360 0.628 ( 12.445 0.000 4.857) 13.359 0.669 ( -6.558 0.000 5.823) 8.771 0.872 ( -12.490 0.000 3.005) 12.846 1.177 ( 15.625 0.000 14.727) 21.472 1.440 ( -11.007 0.000 7.316) 13.217 1.563 ( 0.544 0.000 -3.169) 3.216 1.573 ( -0.506 0.000 -3.152) 3.193 1.654 ( 4.449 0.000 -3.729) 5.805 1.720 ( -1.934 0.000 -2.451) 3.122 1.945 ( 12.317 0.000 2.865) 12.646 1.961 ( 0.646 0.000 0.499) 0.816 1.974 ( -0.594 0.000 0.221) 0.634 2.207 ( -14.122 0.000 3.085) 14.455 4.547 ( 6.711 0.000 -1.493) 6.875 4.663 ( -4.704 0.000 -3.543) 5.889 5.098 ( 3.316 0.000 -2.481) 4.141 5.173 ( -4.853 0.000 -0.757) 4.912 5.610 ( 3.040 0.000 3.152) 4.379 5.683 ( -4.143 0.000 2.944) 5.082 6.381 ( 1.170 0.000 -0.061) 1.172 6.406 ( -1.271 0.000 -0.262) 1.297 6.766 ( 0.943 0.000 0.286) 0.985 6.784 ( -0.847 0.000 0.149) 0.860 8.307 ( 0.379 0.000 -0.444) 0.584 8.312 ( -0.021 0.000 -0.211) 0.212 8.602 ( 11.502 0.000 4.923) 12.512 8.862 ( -14.624 0.000 3.898) 15.135 9.978 ( 0.313 0.000 -0.096) 0.327 9.984 ( -0.230 0.000 -0.126) 0.262 10.743 ( 0.432 0.000 0.212) 0.481 10.751 ( -0.447 0.000 0.142) 0.469 11.001 ( 0.051 0.000 0.013) 0.053 11.002 ( -0.041 0.000 0.005) 0.042 11.878 ( 13.277 0.000 4.921) 14.160 12.189 ( -16.633 0.000 -0.704) 16.648 14.588 ( 0.010 0.000 -0.015) 0.018 14.588 ( -0.011 0.000 -0.017) 0.020 14.753 ( 12.735 0.000 -6.993) 14.529 14.906 ( 0.391 0.000 0.191) 0.436 14.914 ( -0.430 0.000 0.124) 0.448 14.938 ( -5.480 0.000 2.683) 6.102 15.057 ( 3.327 0.000 -4.490) 5.589 15.139 ( -5.306 0.000 -6.372) 8.292 16.117 ( 4.079 0.000 1.622) 4.390 16.186 ( -2.846 0.000 2.289) 3.653 16.905 ( 2.429 0.000 0.150) 2.434 16.964 ( -3.216 0.000 -1.661) 3.620 22.024 ( 6.154 0.000 -8.286) 10.321 22.085 ( 2.143 0.000 -0.260) 2.159 22.086 ( 1.094 0.000 -9.411) 9.475 22.129 ( -2.274 0.000 -0.620) 2.357 22.335 ( 2.269 0.000 5.413) 5.869 22.431 ( -6.078 0.000 2.804) 6.694 23.299 ( 1.179 0.000 -0.213) 1.198 23.322 ( -1.053 0.000 -0.406) 1.128 105.102 ( 0.731 0.000 -1.329) 1.517 105.109 ( 0.048 0.000 -0.443) 0.446 105.280 ( 1.646 0.000 4.744) 5.021 105.335 ( -4.443 0.000 6.506) 7.878 ======================= Grid point 50 (19/75) ======================= q-point: ( 0.00 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 0.000 7.987 10.205) 12.959 0.592 ( 0.000 11.824 14.409) 18.639 0.823 ( 0.000 4.331 6.135) 7.510 0.877 ( 0.000 14.008 18.109) 22.895 1.334 ( 0.000 -2.154 -0.252) 2.169 1.356 ( 0.000 -0.545 1.484) 1.581 1.524 ( 0.000 -3.170 -1.586) 3.545 1.597 ( 0.000 0.233 -2.782) 2.792 1.610 ( 0.000 -2.509 -2.980) 3.895 1.671 ( 0.000 -0.632 2.752) 2.824 1.699 ( 0.000 -0.351 0.377) 0.515 2.323 ( 0.000 20.552 1.713) 20.624 2.450 ( 0.000 36.630 -4.060) 36.854 2.594 ( 0.000 13.026 -0.233) 13.028 4.360 ( 0.000 -2.177 1.709) 2.767 4.662 ( 0.000 -1.035 -1.606) 1.911 4.979 ( 0.000 -2.534 -1.577) 2.985 5.239 ( 0.000 -10.093 0.904) 10.134 5.519 ( 0.000 -8.257 7.491) 11.149 5.672 ( 0.000 -7.278 0.171) 7.280 6.393 ( 0.000 3.588 0.231) 3.596 6.516 ( 0.000 7.661 -0.840) 7.707 6.762 ( 0.000 2.707 0.647) 2.783 7.019 ( 0.000 11.322 -9.144) 14.553 8.164 ( 0.000 -14.617 4.603) 15.324 8.444 ( 0.000 13.505 -0.243) 13.507 8.480 ( 0.000 13.278 -0.679) 13.295 8.884 ( 0.000 -22.858 -2.656) 23.011 10.201 ( 0.000 18.943 0.460) 18.949 10.361 ( 0.000 29.644 -1.337) 29.674 10.652 ( 0.000 -8.980 0.817) 9.017 10.684 ( 0.000 -8.104 0.151) 8.105 11.108 ( 0.000 10.592 0.459) 10.602 11.154 ( 0.000 14.663 -0.008) 14.663 11.767 ( 0.000 -41.706 33.858) 53.719 12.390 ( 0.000 -17.377 2.145) 17.509 13.491 ( 0.000 -4.253 3.438) 5.469 14.594 ( 0.000 -8.468 -7.802) 11.514 14.702 ( 0.000 10.742 0.100) 10.743 14.853 ( 0.000 -6.296 3.097) 7.017 14.926 ( 0.000 -0.674 0.161) 0.693 14.932 ( 0.000 2.562 0.123) 2.565 14.960 ( 0.000 -8.500 0.500) 8.515 15.755 ( 0.000 29.564 -33.273) 44.510 15.978 ( 0.000 -4.522 2.312) 5.079 16.157 ( 0.000 -5.707 1.433) 5.884 16.856 ( 0.000 -6.630 1.663) 6.836 17.013 ( 0.000 -1.397 -2.849) 3.173 21.562 ( 0.000 1.916 0.962) 2.144 21.927 ( 0.000 -1.248 -5.382) 5.525 22.121 ( 0.000 7.998 0.189) 8.000 22.231 ( 0.000 3.570 0.191) 3.575 22.318 ( 0.000 -5.226 6.001) 7.958 22.508 ( 0.000 -5.972 1.848) 6.251 23.255 ( 0.000 -1.734 0.115) 1.738 23.571 ( 0.000 9.777 -14.926) 17.843 105.067 ( 0.000 0.242 -1.026) 1.054 105.093 ( 0.000 -0.508 1.088) 1.201 105.248 ( 0.000 -1.079 4.129) 4.268 105.416 ( 0.000 -13.042 11.097) 17.124 ======================= Grid point 51 (20/75) ======================= q-point: ( 0.20 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 8.735 7.373 6.599) 13.199 0.665 ( 5.166 12.879 7.684) 15.862 0.816 ( -1.077 3.819 4.374) 5.905 0.948 ( 8.100 9.214 20.731) 24.089 1.131 ( -10.820 0.241 1.683) 10.953 1.505 ( 1.214 -3.191 -0.618) 3.470 1.535 ( 3.955 -2.430 -1.462) 4.866 1.586 ( -1.210 -0.131 -1.457) 1.899 1.613 ( -2.167 1.411 -0.430) 2.622 1.661 ( 5.006 -2.272 -1.277) 5.644 1.742 ( 2.525 -0.950 1.707) 3.193 2.274 ( -5.577 12.975 2.883) 14.415 2.432 ( -1.016 37.164 -2.015) 37.232 2.536 ( -4.780 20.962 -0.421) 21.504 4.406 ( 4.663 -1.944 0.846) 5.122 4.675 ( -0.129 -2.526 -3.248) 4.116 5.005 ( 2.399 -3.050 -2.301) 4.511 5.195 ( -3.823 -7.505 0.878) 8.468 5.514 ( 0.420 -6.357 4.691) 7.911 5.662 ( -1.600 -7.792 1.420) 8.081 6.404 ( 1.067 3.848 0.065) 3.994 6.502 ( -1.384 7.047 -0.724) 7.218 6.775 ( 1.253 3.341 0.512) 3.604 6.944 ( -5.378 10.467 -3.832) 12.376 8.220 ( 5.768 -14.960 4.618) 16.686 8.448 ( 0.387 13.691 -0.273) 13.699 8.478 ( -0.256 12.977 -0.537) 12.991 8.811 ( -7.838 -22.386 -0.355) 23.721 10.207 ( 0.608 19.297 0.487) 19.313 10.331 ( -3.078 27.390 0.192) 27.563 10.653 ( 0.319 -8.614 0.568) 8.639 10.682 ( -0.262 -8.035 0.144) 8.041 11.107 ( 0.651 9.790 -0.423) 9.821 11.152 ( -0.176 14.500 -0.109) 14.502 11.643 ( -1.926 -15.681 20.311) 25.733 12.297 ( -9.321 -15.927 0.828) 18.473 13.895 ( 26.242 -22.235 -0.482) 34.399 14.564 ( -3.137 -7.632 -2.548) 8.636 14.747 ( 3.997 3.892 -2.489) 6.109 14.878 ( 2.219 -2.203 1.378) 3.417 14.908 ( -1.241 -3.983 0.557) 4.209 14.934 ( 0.216 2.344 0.156) 2.359 14.986 ( 2.665 -4.252 -0.183) 5.022 15.598 ( -13.603 23.946 -20.607) 34.396 16.000 ( 2.481 -3.993 0.989) 4.804 16.159 ( -0.665 -5.731 1.604) 5.988 16.843 ( 0.010 -4.394 1.612) 4.681 16.994 ( -1.994 -1.795 -2.732) 3.829 21.744 ( 13.400 -4.858 -4.941) 15.085 21.963 ( 3.311 -2.146 -5.867) 7.070 22.133 ( 1.247 7.707 0.055) 7.807 22.221 ( -0.959 4.056 0.224) 4.174 22.295 ( -1.988 -4.835 6.097) 8.031 22.471 ( -3.714 -5.686 2.020) 7.086 23.270 ( 1.550 -1.157 -0.081) 1.936 23.495 ( -6.072 8.413 -8.405) 13.352 105.082 ( 1.161 0.035 -1.653) 2.020 105.098 ( 0.387 -0.505 0.696) 0.943 105.250 ( 0.231 -1.188 4.172) 4.344 105.362 ( -4.040 -7.607 9.330) 12.698 ======================= Grid point 52 (21/75) ======================= q-point: ( 0.40 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 10.625 5.180 4.035) 12.490 0.741 ( 3.048 11.305 4.740) 12.632 0.784 ( -2.122 7.602 4.445) 9.058 0.894 ( -11.168 2.418 3.372) 11.914 1.195 ( 12.815 1.480 12.991) 18.308 1.411 ( -8.775 -2.301 6.088) 10.925 1.566 ( 0.498 -0.136 -2.789) 2.837 1.580 ( -0.644 0.634 -2.478) 2.638 1.651 ( 4.286 -0.284 -2.800) 5.128 1.711 ( -1.250 -0.733 -2.124) 2.571 1.868 ( 10.808 -2.525 4.286) 11.898 2.098 ( -11.803 0.830 4.661) 12.717 2.428 ( 0.650 36.798 -0.914) 36.815 2.459 ( -2.689 33.466 -0.837) 33.584 4.520 ( 6.386 -2.354 -1.271) 6.924 4.629 ( -4.444 -2.848 -2.894) 6.019 5.058 ( 2.953 -3.726 -2.082) 5.190 5.120 ( -3.580 -4.686 -0.554) 5.923 5.546 ( 2.764 -6.125 2.587) 7.200 5.610 ( -3.411 -6.971 2.133) 8.049 6.432 ( 1.745 4.653 -0.209) 4.973 6.468 ( -1.932 5.816 -0.479) 6.147 6.808 ( 2.115 4.845 0.180) 5.290 6.859 ( -3.343 7.238 -0.614) 7.996 8.378 ( 10.065 -14.364 3.983) 17.986 8.457 ( 0.405 14.244 -0.416) 14.256 8.472 ( -0.136 10.733 -0.085) 10.734 8.608 ( -11.924 -20.130 2.976) 23.585 10.227 ( 1.512 20.614 0.704) 20.682 10.268 ( -2.834 23.297 1.033) 23.491 10.664 ( 0.611 -7.978 0.179) 8.004 10.674 ( -0.479 -7.908 0.134) 7.923 11.130 ( 1.174 12.011 -1.134) 12.122 11.146 ( -0.519 13.815 -0.489) 13.834 11.772 ( 12.926 -9.559 4.896) 16.806 12.055 ( -14.767 -12.583 -0.138) 19.402 14.278 ( 13.858 -19.826 0.649) 24.198 14.470 ( -6.877 -12.230 1.003) 14.067 14.822 ( 3.273 -3.853 -1.349) 5.232 14.872 ( -1.978 -5.057 -0.242) 5.435 14.924 ( 1.354 0.739 0.348) 1.581 14.937 ( -0.096 1.391 0.180) 1.406 15.091 ( 8.870 5.888 -3.665) 11.259 15.319 ( -13.968 15.521 -9.237) 22.833 16.062 ( 3.503 -5.015 1.217) 6.237 16.124 ( -2.713 -5.777 1.986) 6.685 16.875 ( 2.940 -2.845 -0.436) 4.115 16.940 ( -3.413 -2.221 -1.939) 4.510 21.949 ( 7.155 -6.001 -6.406) 11.325 22.016 ( 0.493 -4.463 -6.922) 8.251 22.164 ( 1.563 6.536 0.006) 6.720 22.196 ( -1.718 5.455 0.151) 5.721 22.282 ( 2.263 -4.608 5.710) 7.678 22.375 ( -5.810 -4.952 2.890) 8.162 23.314 ( 3.006 0.747 -0.801) 3.199 23.387 ( -4.681 4.244 -2.787) 6.906 105.100 ( 0.608 -0.196 -1.158) 1.322 105.104 ( 0.154 -0.398 -0.401) 0.586 105.261 ( 1.099 -1.693 4.581) 5.006 105.296 ( -2.597 -3.227 6.196) 7.453 ======================= Grid point 55 (22/75) ======================= q-point: ( 0.00 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 0.000 9.895 5.241) 11.198 0.786 ( 0.000 8.931 11.735) 14.747 0.898 ( 0.000 4.365 3.314) 5.480 1.100 ( 0.000 5.694 10.314) 11.781 1.282 ( 0.000 -2.649 0.581) 2.712 1.352 ( 0.000 0.198 1.833) 1.844 1.438 ( 0.000 -4.937 -0.215) 4.942 1.582 ( 0.000 -1.660 -2.861) 3.307 1.584 ( 0.000 0.383 -1.868) 1.907 1.681 ( 0.000 0.820 2.874) 2.989 1.706 ( 0.000 0.996 0.721) 1.229 2.345 ( 0.000 -6.458 3.608) 7.397 3.259 ( 0.000 40.634 -1.455) 40.660 3.294 ( 0.000 41.085 -1.603) 41.116 4.339 ( 0.000 0.565 1.564) 1.663 4.644 ( 0.000 -0.378 -1.492) 1.539 4.906 ( 0.000 -4.600 -1.983) 5.009 5.064 ( 0.000 -7.837 0.054) 7.838 5.342 ( 0.000 -9.775 3.924) 10.533 5.468 ( 0.000 -12.735 0.128) 12.736 6.495 ( 0.000 6.473 0.361) 6.483 6.724 ( 0.000 12.513 -1.692) 12.627 6.904 ( 0.000 12.846 0.993) 12.884 7.245 ( 0.000 14.074 -5.176) 14.995 7.814 ( 0.000 -18.447 3.936) 18.863 8.387 ( 0.000 -21.234 -1.301) 21.274 8.857 ( 0.000 22.141 -0.999) 22.163 8.871 ( 0.000 24.271 -1.466) 24.315 10.328 ( 0.000 -23.337 3.033) 23.533 10.414 ( 0.000 -19.256 0.133) 19.256 10.655 ( 0.000 23.835 1.192) 23.865 10.994 ( 0.000 31.575 -3.451) 31.763 11.180 ( 0.000 -20.857 17.344) 27.126 11.401 ( 0.000 17.854 2.770) 18.068 11.563 ( 0.000 24.824 -0.401) 24.827 11.933 ( 0.000 -26.431 0.997) 26.449 13.385 ( 0.000 -5.654 3.363) 6.578 14.333 ( 0.000 -16.945 -6.560) 18.170 14.608 ( 0.000 -16.613 4.456) 17.200 14.689 ( 0.000 -17.221 0.252) 17.222 14.923 ( 0.000 0.700 -0.123) 0.711 14.967 ( 0.000 9.932 -0.824) 9.966 15.020 ( 0.000 9.231 1.748) 9.395 15.831 ( 0.000 -8.880 2.706) 9.283 16.010 ( 0.000 -8.109 0.800) 8.148 16.185 ( 0.000 15.384 -21.259) 26.242 16.719 ( 0.000 -7.250 0.301) 7.256 16.975 ( 0.000 -2.385 -3.490) 4.227 21.617 ( 0.000 3.443 0.766) 3.527 21.893 ( 0.000 -2.123 -4.961) 5.396 22.159 ( 0.000 -7.663 6.166) 9.836 22.332 ( 0.000 2.172 0.444) 2.217 22.355 ( 0.000 1.574 1.604) 2.247 22.363 ( 0.000 7.105 0.900) 7.161 23.197 ( 0.000 -4.104 0.387) 4.123 23.626 ( 0.000 -2.833 -9.577) 9.987 105.074 ( 0.000 0.452 -0.413) 0.612 105.083 ( 0.000 -0.392 0.636) 0.747 105.219 ( 0.000 -1.746 3.482) 3.896 105.254 ( 0.000 -4.619 7.414) 8.736 ======================= Grid point 56 (23/75) ======================= q-point: ( 0.20 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 7.476 9.485 2.860) 12.411 0.832 ( 3.920 6.193 8.342) 11.105 0.902 ( 0.383 4.567 3.234) 5.609 1.108 ( 0.337 4.771 11.035) 12.027 1.148 ( -6.531 1.646 2.936) 7.348 1.425 ( -1.097 -4.400 0.348) 4.548 1.481 ( 6.016 -2.709 -1.193) 6.705 1.583 ( 1.001 -0.726 -1.368) 1.844 1.627 ( 2.989 -0.154 -1.542) 3.367 1.646 ( -0.848 1.236 1.811) 2.351 1.734 ( 1.514 0.016 2.144) 2.625 2.261 ( -8.296 -5.662 4.266) 10.912 3.257 ( -0.050 41.172 -1.238) 41.191 3.287 ( -0.636 41.297 -1.498) 41.329 4.381 ( 4.057 0.026 0.779) 4.131 4.634 ( -1.476 -1.185 -1.947) 2.716 4.922 ( 1.525 -5.083 -2.011) 5.675 5.046 ( -1.684 -7.343 -0.256) 7.538 5.349 ( 0.835 -9.805 2.900) 10.259 5.456 ( -1.274 -12.503 0.563) 12.580 6.512 ( 1.691 6.836 0.198) 7.045 6.689 ( -3.048 11.359 -1.228) 11.824 6.935 ( 2.776 13.790 0.456) 14.074 7.186 ( -5.116 15.372 -3.519) 16.578 7.862 ( 4.884 -18.819 3.960) 19.842 8.331 ( -5.782 -21.601 -0.012) 22.362 8.850 ( -0.470 22.942 -0.753) 22.959 8.867 ( -0.468 24.015 -0.969) 24.039 10.326 ( 0.100 -22.397 2.293) 22.515 10.400 ( -1.290 -18.792 0.263) 18.838 10.674 ( 1.948 22.927 1.165) 23.039 10.912 ( -6.535 22.739 2.800) 23.824 11.215 ( 5.515 -2.819 1.285) 6.326 11.505 ( 5.443 13.119 6.421) 15.588 11.559 ( 0.512 21.363 -0.623) 21.378 11.886 ( -4.699 -22.308 0.855) 22.814 13.563 ( 15.761 -12.628 2.793) 20.388 14.291 ( -4.797 -17.959 -3.949) 19.004 14.591 ( -0.583 -15.518 2.806) 15.781 14.681 ( -1.100 -16.890 0.217) 16.928 14.929 ( 0.981 1.374 0.172) 1.697 15.000 ( -0.155 3.205 0.917) 3.337 15.082 ( 8.835 14.041 -0.896) 16.613 15.804 ( -4.198 -6.130 0.792) 7.472 15.989 ( -2.156 -4.320 -1.897) 5.188 16.087 ( -7.504 10.447 -12.411) 17.874 16.735 ( 1.969 -6.348 -0.187) 6.649 16.949 ( -2.634 -2.804 -3.241) 5.030 21.700 ( 7.361 0.124 -0.749) 7.400 21.910 ( 1.480 -2.958 -5.167) 6.135 22.152 ( -0.476 -7.145 6.188) 9.464 22.305 ( -2.969 -6.496 1.859) 7.380 22.346 ( 0.056 12.503 0.463) 12.512 22.369 ( -0.063 5.538 0.838) 5.602 23.223 ( 2.667 -3.719 0.031) 4.577 23.557 ( -6.284 -1.834 -7.198) 9.729 105.084 ( 0.841 0.235 -0.822) 1.199 105.088 ( 0.414 -0.382 0.496) 0.750 105.218 ( -0.056 -1.898 3.650) 4.114 105.246 ( -0.717 -3.992 6.527) 7.685 ======================= Grid point 57 (24/75) ======================= q-point: ( 0.40 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 6.878 7.173 2.848) 10.338 0.878 ( -0.307 3.661 3.032) 4.763 0.915 ( 1.195 5.549 3.166) 6.499 0.984 ( -6.768 5.945 3.636) 9.715 1.222 ( 7.637 0.964 8.979) 11.827 1.359 ( -5.649 -2.664 3.612) 7.215 1.552 ( 2.247 -1.213 -3.407) 4.257 1.595 ( -2.289 0.356 -2.049) 3.093 1.641 ( 4.016 -0.397 0.225) 4.042 1.696 ( -0.760 -0.527 0.060) 0.927 1.822 ( 9.838 -2.088 5.147) 11.298 2.051 ( -12.455 -3.926 5.357) 14.115 3.260 ( 0.432 41.703 -1.119) 41.721 3.273 ( -0.761 41.645 -1.277) 41.672 4.479 ( 5.571 -1.043 -0.806) 5.725 4.578 ( -4.277 -1.672 -1.912) 4.975 4.960 ( 2.263 -5.890 -1.718) 6.539 5.006 ( -2.371 -6.526 -0.995) 7.014 5.377 ( 1.978 -10.402 1.611) 10.710 5.420 ( -2.266 -11.558 1.069) 11.826 6.558 ( 2.988 7.899 -0.196) 8.448 6.623 ( -3.593 9.509 -0.672) 10.188 6.999 ( 3.825 15.133 -0.315) 15.612 7.084 ( -4.979 15.988 -1.416) 16.805 7.996 ( 8.670 -19.750 3.528) 21.856 8.177 ( -9.442 -21.005 2.182) 23.133 8.847 ( 0.189 23.520 -0.442) 23.525 8.855 ( -0.628 23.823 -0.489) 23.837 10.340 ( 1.251 -20.460 1.108) 20.528 10.370 ( -1.696 -18.977 0.549) 19.061 10.725 ( 3.252 21.961 1.417) 22.246 10.801 ( -4.707 21.508 2.323) 22.139 11.360 ( 8.135 3.946 -4.726) 10.202 11.487 ( -4.455 14.390 -2.535) 15.276 11.648 ( 5.843 6.805 5.077) 10.306 11.769 ( -6.700 -9.259 2.300) 11.658 13.885 ( 15.747 -18.871 1.769) 24.641 14.141 ( -10.606 -19.317 -0.023) 22.037 14.606 ( 1.853 -15.675 0.752) 15.802 14.647 ( -2.180 -16.215 0.210) 16.363 14.956 ( 1.553 1.824 0.611) 2.472 14.984 ( -1.271 2.901 1.020) 3.327 15.312 ( 14.244 12.962 -3.297) 19.539 15.605 ( -14.927 9.018 -5.049) 18.156 15.963 ( 0.464 -3.012 -1.575) 3.430 15.995 ( -2.629 -4.218 -0.402) 4.987 16.796 ( 4.076 -4.996 -1.432) 6.605 16.880 ( -4.249 -3.788 -2.516) 6.224 21.843 ( 6.344 -3.800 -2.809) 7.911 21.921 ( -1.377 -4.583 -4.706) 6.712 22.162 ( 2.155 -6.255 5.252) 8.447 22.231 ( -4.301 -6.731 3.089) 8.564 22.352 ( 0.450 11.214 0.425) 11.231 22.362 ( -0.530 8.569 0.575) 8.605 23.299 ( 5.218 -2.637 -1.144) 5.958 23.421 ( -7.100 -1.522 -3.500) 8.061 105.096 ( 0.380 -0.222 -0.154) 0.466 105.098 ( 0.314 -0.104 -0.687) 0.762 105.220 ( 0.325 -2.297 4.075) 4.689 105.231 ( -0.785 -2.964 4.984) 5.851 ======================= Grid point 60 (25/75) ======================= q-point: ( 0.00 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 0.000 8.418 2.162) 8.691 0.933 ( 0.000 4.678 1.843) 5.028 0.999 ( 0.000 5.264 2.237) 5.720 1.164 ( 0.000 3.472 10.848) 11.390 1.241 ( 0.000 -1.137 1.096) 1.579 1.335 ( 0.000 -5.268 0.393) 5.282 1.349 ( 0.000 -0.925 1.336) 1.625 1.528 ( 0.000 -3.790 -1.982) 4.277 1.621 ( 0.000 2.676 1.371) 3.007 1.692 ( 0.000 0.230 3.273) 3.281 1.744 ( 0.000 3.082 1.182) 3.301 2.184 ( 0.000 -9.030 4.625) 10.146 3.968 ( 0.000 28.556 -1.420) 28.591 4.017 ( 0.000 29.339 -1.864) 29.398 4.398 ( 0.000 5.736 1.385) 5.901 4.658 ( 0.000 1.772 -1.717) 2.468 4.798 ( 0.000 -6.003 -2.114) 6.364 4.908 ( 0.000 -7.916 -1.953) 8.153 5.134 ( 0.000 -10.651 2.576) 10.958 5.182 ( 0.000 -15.180 0.736) 15.198 6.650 ( 0.000 9.020 0.496) 9.033 6.995 ( 0.000 13.881 -2.980) 14.197 7.321 ( 0.000 29.081 1.387) 29.114 7.450 ( 0.000 -14.928 3.972) 15.448 7.670 ( 0.000 26.676 -2.873) 26.831 7.984 ( 0.000 -18.621 -1.439) 18.677 9.354 ( 0.000 26.166 -0.480) 26.171 9.404 ( 0.000 25.468 -2.535) 25.594 9.734 ( 0.000 -32.025 4.863) 32.392 9.900 ( 0.000 -31.729 0.149) 31.729 10.773 ( 0.000 -17.971 5.891) 18.911 11.159 ( 0.000 22.086 2.969) 22.285 11.289 ( 0.000 -24.224 -1.565) 24.275 11.610 ( 0.000 14.457 -4.361) 15.101 11.835 ( 0.000 25.108 6.330) 25.894 12.106 ( 0.000 27.703 -0.373) 27.706 13.305 ( 0.000 -0.808 2.293) 2.431 13.943 ( 0.000 -20.935 -3.769) 21.272 14.220 ( 0.000 -21.539 2.514) 21.685 14.276 ( 0.000 -23.368 0.145) 23.369 14.965 ( 0.000 3.685 0.154) 3.688 15.067 ( 0.000 4.486 -0.630) 4.530 15.263 ( 0.000 7.858 3.284) 8.516 15.628 ( 0.000 -10.938 2.946) 11.328 15.902 ( 0.000 0.114 -0.991) 0.998 16.446 ( 0.000 10.855 -12.334) 16.431 16.555 ( 0.000 -9.007 -1.442) 9.121 16.913 ( 0.000 -3.933 -4.386) 5.891 21.696 ( 0.000 4.346 0.686) 4.400 21.851 ( 0.000 -1.620 -3.108) 3.505 22.014 ( 0.000 -6.423 4.873) 8.062 22.136 ( 0.000 -10.207 1.595) 10.331 22.528 ( 0.000 9.126 0.834) 9.164 22.643 ( 0.000 15.563 -0.411) 15.568 23.090 ( 0.000 -6.398 1.246) 6.519 23.501 ( 0.000 -9.072 -4.548) 10.148 105.080 ( 0.000 0.088 0.437) 0.446 105.084 ( 0.000 0.516 0.465) 0.695 105.183 ( 0.000 -1.710 2.641) 3.146 105.191 ( 0.000 -2.126 4.551) 5.023 ======================= Grid point 61 (26/75) ======================= q-point: ( 0.20 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 6.222 6.828 1.301) 9.329 0.944 ( 0.843 4.639 1.933) 5.096 0.997 ( -0.041 4.901 2.288) 5.409 1.148 ( -2.280 0.582 7.292) 7.662 1.206 ( -0.523 4.105 5.002) 6.492 1.338 ( 0.143 -3.925 0.497) 3.959 1.427 ( 5.203 -2.861 -0.954) 6.014 1.537 ( 1.241 -3.637 -0.908) 3.949 1.651 ( 3.166 1.908 1.900) 4.156 1.673 ( -1.550 1.241 2.486) 3.182 1.747 ( -0.003 1.688 2.332) 2.879 2.121 ( -6.274 -7.849 4.890) 11.175 3.970 ( 0.260 28.503 -1.438) 28.540 4.008 ( -0.749 29.016 -1.713) 29.076 4.429 ( 3.004 5.292 0.810) 6.138 4.639 ( -1.982 1.787 -1.752) 3.192 4.804 ( 0.667 -6.502 -1.972) 6.827 4.895 ( -1.354 -7.949 -1.752) 8.251 5.137 ( 0.368 -10.994 1.900) 11.163 5.179 ( -0.386 -14.539 0.783) 14.565 6.676 ( 2.644 9.565 0.313) 9.929 6.948 ( -4.321 14.016 -2.075) 14.813 7.348 ( 2.806 24.492 -0.179) 24.653 7.504 ( 5.114 -10.156 4.231) 12.132 7.624 ( -4.182 25.269 -2.681) 25.752 7.932 ( -5.170 -17.291 0.038) 18.047 9.355 ( 0.191 26.550 -0.361) 26.553 9.401 ( -0.440 27.012 -1.721) 27.070 9.743 ( 1.155 -33.229 3.476) 33.430 9.883 ( -1.707 -32.091 0.160) 32.137 10.790 ( 1.975 -16.976 4.492) 17.671 11.069 ( -6.236 0.639 1.794) 6.520 11.390 ( 7.165 -1.433 -0.702) 7.340 11.629 ( 0.679 20.346 -4.346) 20.816 11.875 ( 4.202 19.515 5.699) 20.759 12.095 ( -1.247 26.318 -0.136) 26.347 13.377 ( 7.058 -4.895 2.054) 8.832 13.890 ( -5.364 -20.693 -2.629) 21.537 14.217 ( 0.066 -21.061 1.646) 21.126 14.273 ( -0.475 -23.127 0.128) 23.132 14.978 ( 1.334 3.914 0.472) 4.162 15.073 ( -0.018 4.421 0.742) 4.483 15.316 ( 5.522 5.492 1.837) 8.002 15.617 ( -1.248 -10.797 2.740) 11.209 15.913 ( 1.366 2.077 -1.431) 2.868 16.353 ( -9.238 12.807 -11.044) 19.270 16.582 ( 3.153 -9.078 -1.321) 9.700 16.877 ( -3.630 -4.545 -4.062) 7.094 21.732 ( 3.377 2.745 0.196) 4.357 21.857 ( 0.380 -1.910 -2.966) 3.548 22.016 ( 0.294 -6.193 4.612) 7.727 22.120 ( -1.648 -9.491 1.735) 9.788 22.540 ( 1.137 9.720 0.866) 9.824 22.633 ( -1.014 15.104 -0.058) 15.138 23.118 ( 2.930 -6.626 0.689) 7.278 23.449 ( -5.023 -8.421 -3.791) 10.513 105.085 ( 0.468 0.129 0.467) 0.673 105.091 ( 0.617 0.444 0.249) 0.800 105.178 ( -0.357 -1.867 3.057) 3.600 105.189 ( -0.285 -2.080 3.978) 4.498 ======================= Grid point 62 (27/75) ======================= q-point: ( 0.40 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 3.020 4.323 1.920) 5.612 0.951 ( -0.331 4.689 2.321) 5.242 1.017 ( 2.674 4.444 2.305) 5.676 1.084 ( -3.692 3.121 4.068) 6.318 1.246 ( 3.741 2.439 4.486) 6.330 1.315 ( -2.692 -1.202 1.501) 3.308 1.513 ( 3.567 -2.916 -3.000) 5.498 1.560 ( -0.535 -3.661 -1.647) 4.050 1.661 ( 1.499 2.027 3.166) 4.047 1.702 ( -0.954 1.458 2.669) 3.187 1.784 ( 6.874 -1.765 4.749) 8.539 1.960 ( -9.726 -5.023 5.330) 12.175 3.978 ( 0.573 28.435 -1.466) 28.479 3.992 ( -0.833 28.577 -1.527) 28.629 4.503 ( 4.265 3.961 -0.414) 5.836 4.583 ( -3.720 2.467 -1.424) 4.686 4.826 ( 1.532 -7.425 -1.674) 7.764 4.861 ( -1.961 -7.904 -1.523) 8.285 5.149 ( 0.845 -11.868 0.992) 11.939 5.166 ( -0.860 -13.182 0.749) 13.231 6.748 ( 4.672 11.034 -0.190) 11.984 6.849 ( -5.502 12.877 -0.954) 14.036 7.423 ( 4.669 23.278 -1.923) 23.820 7.521 ( -5.162 25.489 -2.589) 26.135 7.640 ( 7.650 -11.333 4.165) 14.293 7.798 ( -8.147 -14.320 2.606) 16.680 9.365 ( 0.841 27.477 -0.209) 27.490 9.385 ( -1.099 28.083 -0.548) 28.110 9.782 ( 2.717 -33.911 1.325) 34.046 9.838 ( -2.816 -33.043 0.365) 33.165 10.852 ( 4.357 -14.704 2.561) 15.549 10.951 ( -5.747 -9.892 1.729) 11.570 11.521 ( 5.898 13.417 -1.420) 14.724 11.607 ( -2.919 22.044 -2.866) 22.420 11.974 ( 5.107 17.736 2.968) 18.693 12.054 ( -3.081 22.321 0.829) 22.548 13.552 ( 10.283 -12.855 1.093) 16.498 13.746 ( -9.191 -18.489 -0.598) 20.656 14.229 ( 1.149 -21.274 0.574) 21.313 14.255 ( -1.311 -22.264 0.146) 22.303 15.014 ( 2.212 4.314 1.237) 5.004 15.055 ( -1.748 4.569 1.721) 5.186 15.454 ( 7.586 -1.753 0.892) 7.837 15.570 ( -3.988 -8.866 1.921) 9.910 15.974 ( 5.582 8.156 -3.305) 10.421 16.140 ( -11.121 13.490 -7.137) 18.884 16.670 ( 5.560 -7.766 -2.189) 9.799 16.783 ( -5.743 -6.060 -3.224) 8.950 21.804 ( 3.497 -0.168 -0.836) 3.599 21.852 ( -1.263 -1.911 -2.097) 3.105 22.033 ( 1.709 -6.323 3.527) 7.439 22.077 ( -2.534 -7.797 2.294) 8.514 22.569 ( 1.814 11.408 0.850) 11.583 22.605 ( -1.768 13.560 0.548) 13.686 23.202 ( 5.679 -6.957 -0.610) 9.001 23.328 ( -6.894 -7.437 -2.198) 10.376 105.096 ( 0.538 0.260 0.353) 0.694 105.101 ( 0.145 0.400 0.118) 0.442 105.174 ( 0.061 -2.107 3.323) 3.936 105.181 ( -0.489 -2.114 3.446) 4.072 ======================= Grid point 65 (28/75) ======================= q-point: ( 0.00 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 0.000 4.978 0.365) 4.991 0.954 ( 0.000 -1.836 -0.793) 2.000 1.104 ( 0.000 5.504 1.206) 5.634 1.212 ( 0.000 -4.592 -0.219) 4.597 1.262 ( 0.000 0.799 2.099) 2.246 1.279 ( 0.000 5.507 4.698) 7.238 1.317 ( 0.000 -0.662 2.771) 2.849 1.429 ( 0.000 -6.084 0.852) 6.143 1.667 ( 0.000 1.715 3.377) 3.787 1.689 ( 0.000 -0.568 3.481) 3.527 1.841 ( 0.000 6.606 3.000) 7.256 2.000 ( 0.000 -8.953 4.764) 10.141 4.389 ( 0.000 14.513 -3.089) 14.838 4.457 ( 0.000 14.907 -2.090) 15.053 4.567 ( 0.000 9.243 1.659) 9.391 4.624 ( 0.000 -7.783 -4.284) 8.884 4.747 ( 0.000 -7.054 -2.801) 7.590 4.756 ( 0.000 3.602 0.266) 3.612 4.891 ( 0.000 -12.157 1.978) 12.317 4.931 ( 0.000 -9.122 1.961) 9.331 6.856 ( 0.000 11.459 0.662) 11.478 7.098 ( 0.000 -11.042 -0.762) 11.069 7.339 ( 0.000 12.103 0.759) 12.127 7.637 ( 0.000 -16.134 -1.323) 16.188 8.037 ( 0.000 40.645 1.443) 40.671 8.343 ( 0.000 37.347 -2.370) 37.422 8.908 ( 0.000 -40.815 3.173) 40.938 9.169 ( 0.000 -39.530 -0.166) 39.530 9.881 ( 0.000 25.355 0.465) 25.359 10.052 ( 0.000 30.488 -1.076) 30.507 10.372 ( 0.000 -21.182 3.034) 21.398 10.696 ( 0.000 -31.197 -0.402) 31.199 11.560 ( 0.000 16.434 1.584) 16.510 11.761 ( 0.000 -2.080 -1.318) 2.462 12.367 ( 0.000 23.610 3.239) 23.831 12.549 ( 0.000 10.472 0.099) 10.473 13.417 ( 0.000 12.704 0.392) 12.710 13.602 ( 0.000 -7.395 -0.539) 7.415 13.778 ( 0.000 -21.505 0.481) 21.511 13.798 ( 0.000 -21.941 0.136) 21.941 15.070 ( 0.000 6.369 0.080) 6.370 15.154 ( 0.000 1.689 -1.706) 2.401 15.290 ( 0.000 -0.205 5.234) 5.238 15.413 ( 0.000 -9.847 3.249) 10.369 16.057 ( 0.000 12.877 -1.822) 13.005 16.324 ( 0.000 -12.713 -1.483) 12.799 16.657 ( 0.000 8.974 -8.332) 12.246 16.811 ( 0.000 -6.365 -5.828) 8.630 21.786 ( 0.000 4.516 0.970) 4.619 21.843 ( 0.000 0.344 -0.479) 0.590 21.908 ( 0.000 -3.399 2.501) 4.220 21.959 ( 0.000 -6.861 1.172) 6.960 22.718 ( 0.000 9.477 0.245) 9.480 22.872 ( 0.000 -1.541 -2.737) 3.141 23.022 ( 0.000 8.224 3.151) 8.807 23.278 ( 0.000 -12.871 -1.192) 12.926 105.086 ( 0.000 0.436 0.814) 0.923 105.091 ( 0.000 0.075 1.136) 1.138 105.157 ( 0.000 -0.640 2.153) 2.246 105.161 ( 0.000 -0.929 2.953) 3.096 ======================= Grid point 66 (29/75) ======================= q-point: ( 0.20 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 3.394 3.664 1.091) 5.112 0.978 ( 2.334 -1.285 -0.241) 2.675 1.094 ( -1.111 4.663 1.355) 4.981 1.163 ( -3.357 -0.908 2.467) 4.264 1.276 ( 2.044 2.428 1.776) 3.637 1.329 ( 2.356 4.949 3.468) 6.486 1.356 ( 3.837 -4.267 -0.353) 5.750 1.443 ( 1.453 -5.554 1.171) 5.859 1.679 ( 1.337 0.890 3.657) 3.994 1.688 ( 0.175 0.118 3.524) 3.530 1.821 ( -2.008 5.695 3.212) 6.840 1.961 ( -3.970 -7.844 4.750) 9.992 4.389 ( 0.012 14.392 -2.853) 14.672 4.440 ( -1.408 14.915 -1.687) 15.076 4.584 ( 1.409 6.171 0.565) 6.355 4.620 ( -0.361 -6.977 -3.921) 8.011 4.726 ( -1.176 -3.103 -1.715) 3.735 4.761 ( -0.347 2.313 0.182) 2.346 4.896 ( 0.487 -12.329 1.234) 12.400 4.930 ( -0.202 -9.687 1.590) 9.818 6.892 ( 3.690 11.900 0.473) 12.468 7.134 ( 3.308 -8.492 -1.511) 9.238 7.285 ( -4.720 9.317 1.332) 10.529 7.574 ( -6.087 -15.856 -1.267) 17.032 8.080 ( 3.982 40.328 1.376) 40.547 8.324 ( -2.113 38.278 -1.309) 38.359 8.936 ( 2.762 -41.301 2.354) 41.460 9.146 ( -2.286 -39.929 -0.038) 39.995 9.890 ( 1.015 25.965 0.403) 25.988 10.028 ( -2.310 30.328 -0.631) 30.423 10.388 ( 1.756 -22.230 2.286) 22.416 10.641 ( -4.933 -29.076 -0.155) 29.492 11.667 ( 10.050 16.250 1.386) 19.157 11.863 ( 9.661 -0.751 -1.756) 9.848 12.313 ( -5.360 21.434 3.299) 22.339 12.500 ( -5.108 8.187 -0.055) 9.650 13.432 ( 1.467 11.242 0.300) 11.341 13.578 ( -2.224 -4.860 -0.465) 5.365 13.781 ( 0.308 -21.327 0.369) 21.332 13.800 ( 0.048 -21.932 0.085) 21.932 15.089 ( 1.856 6.838 0.541) 7.106 15.173 ( 1.441 3.490 -0.563) 3.817 15.289 ( 0.230 -3.075 4.290) 5.283 15.402 ( -1.186 -10.015 3.019) 10.527 16.098 ( 4.309 13.439 -2.264) 14.293 16.366 ( 4.201 -12.413 -1.854) 13.235 16.585 ( -7.060 10.188 -7.541) 14.509 16.760 ( -5.079 -7.240 -5.369) 10.346 21.801 ( 1.429 3.941 0.818) 4.271 21.849 ( 0.526 0.854 -0.489) 1.115 21.909 ( 0.121 -3.869 2.410) 4.560 21.954 ( -0.579 -6.537 1.184) 6.668 22.741 ( 2.340 10.031 0.368) 10.307 22.892 ( 1.447 2.651 -2.584) 3.975 23.004 ( -1.180 3.116 2.993) 4.479 23.237 ( -4.030 -12.380 -1.044) 13.061 105.092 ( 0.599 0.524 0.918) 1.215 105.099 ( 0.684 0.091 1.155) 1.345 105.151 ( -0.580 -0.643 2.218) 2.381 105.157 ( -0.441 -1.087 2.652) 2.900 ======================= Grid point 67 (30/75) ======================= q-point: ( 0.40 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 3.251 3.014 2.068) 4.892 1.030 ( 1.684 1.147 1.110) 2.320 1.063 ( -1.086 1.289 2.137) 2.722 1.102 ( -2.932 -1.014 2.963) 4.290 1.327 ( 2.418 4.794 0.872) 5.439 1.351 ( -0.002 5.053 1.233) 5.201 1.432 ( 3.230 -4.954 -1.121) 6.019 1.465 ( 0.028 -5.489 0.260) 5.496 1.703 ( 2.208 2.044 4.013) 5.016 1.740 ( 4.143 -0.815 4.299) 6.026 1.767 ( -2.818 2.897 3.778) 5.532 1.857 ( -6.292 -5.070 4.701) 9.349 4.394 ( 0.582 14.302 -2.275) 14.494 4.412 ( -1.304 14.575 -1.726) 14.734 4.606 ( 0.641 -1.742 -1.643) 2.479 4.613 ( -0.274 -5.055 -3.021) 5.896 4.718 ( 0.605 1.693 -0.299) 1.822 4.742 ( -1.433 3.863 0.666) 4.174 4.909 ( 0.765 -11.861 0.524) 11.897 4.922 ( -0.569 -10.803 0.846) 10.851 6.992 ( 6.398 13.110 -0.063) 14.588 7.123 ( -6.217 13.792 -1.348) 15.188 7.278 ( 6.103 -14.184 0.781) 15.461 7.428 ( -8.353 -15.375 -0.777) 17.515 8.171 ( 5.018 39.962 1.098) 40.291 8.262 ( -4.153 39.453 0.282) 39.672 9.006 ( 4.159 -41.429 1.073) 41.651 9.085 ( -3.823 -40.773 0.327) 40.953 9.921 ( 2.231 27.429 0.251) 27.521 9.973 ( -3.001 29.134 -0.042) 29.288 10.443 ( 3.956 -24.015 1.134) 24.365 10.536 ( -5.453 -26.165 0.362) 26.729 11.896 ( 12.420 18.501 0.847) 22.299 12.053 ( 3.794 13.462 -2.991) 14.303 12.198 ( -1.331 6.344 3.895) 7.562 12.354 ( -9.743 2.568 -0.020) 10.076 13.471 ( 2.553 7.066 0.040) 7.513 13.526 ( -2.955 1.013 -0.267) 3.135 13.789 ( 0.494 -21.305 0.185) 21.312 13.797 ( -0.326 -21.629 0.067) 21.631 15.135 ( 2.633 7.648 1.566) 8.239 15.177 ( -1.345 7.579 1.816) 7.908 15.316 ( 2.526 -9.016 2.213) 9.621 15.367 ( -2.371 -10.205 2.401) 10.748 16.223 ( 8.508 13.895 -3.632) 16.693 16.410 ( -10.184 12.573 -5.656) 17.140 16.480 ( 7.264 -11.276 -2.866) 13.716 16.630 ( -7.811 -9.285 -4.211) 12.843 21.833 ( 1.562 2.867 0.450) 3.296 21.853 ( -0.398 2.039 -0.130) 2.081 21.917 ( 0.824 -5.035 1.889) 5.441 21.937 ( -1.079 -5.803 1.330) 6.051 22.803 ( 3.905 11.612 0.547) 12.264 22.878 ( -3.189 13.030 -0.126) 13.415 23.030 ( 4.314 -9.685 0.409) 10.610 23.136 ( -5.898 -11.346 -0.670) 12.804 105.107 ( 0.794 0.808 1.111) 1.587 105.113 ( 0.483 0.642 1.171) 1.420 105.139 ( -0.402 -1.231 2.186) 2.541 105.145 ( -0.717 -1.419 2.299) 2.795 ======================= Grid point 90 (31/75) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 0.000 0.000 13.992) 13.992 0.587 ( 0.000 0.000 14.483) 14.483 0.923 ( 0.000 0.000 7.401) 7.401 1.283 ( 0.000 0.000 21.951) 21.951 1.339 ( 0.000 0.000 -1.104) 1.104 1.372 ( 0.000 0.000 -0.335) 0.335 1.453 ( 0.000 0.000 -6.700) 6.700 1.504 ( 0.000 0.000 -5.057) 5.057 1.577 ( 0.000 0.000 0.716) 0.716 1.732 ( 0.000 0.000 1.664) 1.664 1.790 ( 0.000 0.000 3.443) 3.443 1.963 ( 0.000 0.000 0.800) 0.800 1.984 ( 0.000 0.000 -0.113) 0.113 2.568 ( 0.000 0.000 -0.777) 0.777 4.413 ( 0.000 0.000 1.685) 1.685 4.629 ( 0.000 0.000 -2.823) 2.823 4.991 ( 0.000 0.000 0.496) 0.496 5.263 ( 0.000 0.000 -5.441) 5.441 5.740 ( 0.000 0.000 1.714) 1.714 5.749 ( 0.000 0.000 -0.292) 0.292 6.360 ( 0.000 0.000 0.334) 0.334 6.421 ( 0.000 0.000 -0.909) 0.909 6.757 ( 0.000 0.000 0.824) 0.824 6.802 ( 0.000 0.000 -0.073) 0.073 8.290 ( 0.000 0.000 -0.244) 0.244 8.313 ( 0.000 0.000 0.523) 0.523 8.497 ( 0.000 0.000 7.439) 7.439 9.118 ( 0.000 0.000 -5.872) 5.872 9.969 ( 0.000 0.000 -0.023) 0.023 9.983 ( 0.000 0.000 -0.264) 0.264 10.741 ( 0.000 0.000 0.473) 0.473 10.763 ( 0.000 0.000 0.040) 0.040 11.000 ( 0.000 0.000 0.040) 0.040 11.003 ( 0.000 0.000 -0.007) 0.007 12.634 ( 0.000 0.000 3.186) 3.186 12.676 ( 0.000 0.000 0.420) 0.420 13.634 ( 0.000 0.000 6.851) 6.851 14.587 ( 0.000 0.000 -0.017) 0.017 14.588 ( 0.000 0.000 -0.028) 0.028 14.622 ( 0.000 0.000 -12.194) 12.194 14.904 ( 0.000 0.000 0.412) 0.412 14.925 ( 0.000 0.000 0.005) 0.005 15.060 ( 0.000 0.000 0.468) 0.468 15.170 ( 0.000 0.000 -3.522) 3.522 16.090 ( 0.000 0.000 3.810) 3.810 16.250 ( 0.000 0.000 1.537) 1.537 16.930 ( 0.000 0.000 -1.127) 1.127 16.966 ( 0.000 0.000 -3.432) 3.432 21.572 ( 0.000 0.000 1.950) 1.950 21.832 ( 0.000 0.000 -5.456) 5.456 22.043 ( 0.000 0.000 0.406) 0.406 22.153 ( 0.000 0.000 -1.805) 1.805 22.497 ( 0.000 0.000 5.620) 5.620 22.613 ( 0.000 0.000 2.354) 2.354 23.274 ( 0.000 0.000 0.211) 0.211 23.329 ( 0.000 0.000 -0.938) 0.938 105.057 ( 0.000 0.000 0.526) 0.526 105.127 ( 0.000 0.000 1.383) 1.383 105.347 ( 0.000 0.000 4.329) 4.329 105.606 ( 0.000 0.000 -4.018) 4.018 ======================= Grid point 91 (32/75) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 4.580 0.000 11.226) 12.124 0.624 ( 3.652 0.000 13.317) 13.809 0.894 ( -2.914 0.000 7.771) 8.300 1.143 ( -11.508 0.000 0.280) 11.512 1.340 ( 4.816 0.000 17.114) 17.778 1.459 ( 0.535 0.000 -6.520) 6.542 1.489 ( 4.960 0.000 -3.028) 5.811 1.500 ( -0.434 0.000 -5.208) 5.226 1.616 ( 0.884 0.000 2.607) 2.753 1.730 ( 1.219 0.000 4.670) 4.827 1.834 ( 5.295 0.000 3.541) 6.370 1.966 ( 0.268 0.000 0.729) 0.777 1.983 ( -0.145 0.000 -0.007) 0.146 2.490 ( -7.822 0.000 1.068) 7.894 4.438 ( 2.550 0.000 0.294) 2.567 4.628 ( -0.635 0.000 -3.733) 3.786 5.009 ( 1.870 0.000 0.012) 1.871 5.221 ( -3.965 0.000 -4.314) 5.859 5.671 ( -2.312 0.000 2.771) 3.609 5.781 ( -0.616 0.000 0.372) 0.720 6.366 ( 0.539 0.000 0.236) 0.589 6.415 ( -0.630 0.000 -0.761) 0.988 6.762 ( 0.473 0.000 0.707) 0.850 6.798 ( -0.398 0.000 -0.011) 0.398 8.292 ( 0.264 0.000 -0.274) 0.381 8.313 ( -0.124 0.000 0.109) 0.165 8.556 ( 6.092 0.000 7.720) 9.835 9.082 ( -4.492 0.000 -3.375) 5.618 9.971 ( 0.202 0.000 -0.047) 0.207 9.983 ( -0.071 0.000 -0.241) 0.252 10.743 ( 0.190 0.000 0.427) 0.468 10.760 ( -0.228 0.000 0.077) 0.241 11.001 ( 0.027 0.000 0.034) 0.043 11.003 ( -0.017 0.000 -0.004) 0.017 12.189 ( -25.179 0.000 11.450) 27.660 12.486 ( -14.260 0.000 1.005) 14.295 14.144 ( 30.861 0.000 -5.521) 31.351 14.587 ( 0.004 0.000 -0.017) 0.018 14.588 ( -0.005 0.000 -0.027) 0.027 14.761 ( 11.330 0.000 -10.901) 15.723 14.906 ( 0.169 0.000 0.376) 0.413 14.922 ( -0.222 0.000 0.047) 0.227 15.048 ( -1.437 0.000 0.563) 1.543 15.136 ( -3.593 0.000 -3.300) 4.878 16.099 ( 1.396 0.000 3.321) 3.603 16.251 ( -0.348 0.000 1.211) 1.260 16.909 ( -1.402 0.000 -0.342) 1.443 16.955 ( -1.218 0.000 -3.266) 3.486 21.695 ( 10.299 0.000 -2.724) 10.653 21.869 ( 3.466 0.000 -5.800) 6.757 22.053 ( 0.997 0.000 0.225) 1.022 22.142 ( -1.111 0.000 -1.559) 1.914 22.471 ( -2.258 0.000 5.774) 6.200 22.577 ( -3.527 0.000 2.493) 4.319 23.280 ( 0.583 0.000 0.068) 0.587 23.324 ( -0.472 0.000 -0.857) 0.978 105.068 ( 1.042 0.000 0.356) 1.102 105.125 ( -0.225 0.000 1.181) 1.202 105.350 ( 0.366 0.000 4.261) 4.277 105.535 ( -5.950 0.000 -0.473) 5.969 ======================= Grid point 92 (33/75) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 5.339 0.000 10.975) 12.205 0.734 ( 8.586 0.000 6.101) 10.533 0.817 ( -4.913 0.000 8.957) 10.216 0.925 ( -10.832 0.000 2.435) 11.102 1.439 ( 5.119 0.000 5.318) 7.381 1.472 ( 0.809 0.000 -6.090) 6.143 1.488 ( -0.750 0.000 -5.598) 5.648 1.527 ( -3.108 0.000 -3.003) 4.322 1.639 ( 4.614 0.000 7.897) 9.146 1.722 ( -2.788 0.000 5.300) 5.988 1.972 ( 0.368 0.000 0.529) 0.645 1.979 ( -0.293 0.000 0.250) 0.385 2.026 ( 13.037 0.000 5.599) 14.188 2.284 ( -12.798 0.000 4.413) 13.538 4.507 ( 4.302 0.000 -2.434) 4.943 4.588 ( -3.542 0.000 -4.034) 5.368 5.060 ( 3.297 0.000 -1.051) 3.460 5.135 ( -4.387 0.000 -2.309) 4.958 5.672 ( 2.196 0.000 2.699) 3.480 5.734 ( -3.548 0.000 1.710) 3.939 6.380 ( 0.909 0.000 -0.036) 0.910 6.399 ( -0.964 0.000 -0.412) 1.048 6.774 ( 0.718 0.000 0.439) 0.842 6.787 ( -0.673 0.000 0.170) 0.694 8.299 ( 0.428 0.000 -0.313) 0.530 8.308 ( -0.409 0.000 -0.236) 0.472 8.722 ( 10.533 0.000 6.884) 12.583 8.933 ( -10.325 0.000 2.939) 10.735 9.976 ( 0.262 0.000 -0.109) 0.284 9.980 ( -0.181 0.000 -0.183) 0.257 10.748 ( 0.328 0.000 0.312) 0.453 10.755 ( -0.352 0.000 0.178) 0.394 11.001 ( 0.038 0.000 0.019) 0.043 11.002 ( -0.032 0.000 0.005) 0.033 11.978 ( 2.275 0.000 4.950) 5.448 12.176 ( -15.507 0.000 -0.631) 15.519 14.587 ( 0.007 0.000 -0.020) 0.021 14.588 ( -0.008 0.000 -0.023) 0.025 14.627 ( 19.833 0.000 -5.337) 20.539 14.900 ( -4.198 0.000 -8.997) 9.929 14.910 ( 0.300 0.000 0.280) 0.411 14.917 ( -0.333 0.000 0.154) 0.367 14.995 ( 0.260 0.000 1.112) 1.142 15.057 ( -3.460 0.000 -1.957) 3.975 16.153 ( 3.785 0.000 1.868) 4.221 16.221 ( -2.790 0.000 1.172) 3.026 16.898 ( 0.500 0.000 -0.789) 0.934 16.923 ( -1.770 0.000 -2.277) 2.884 21.874 ( 6.776 0.000 -6.044) 9.080 21.928 ( 1.200 0.000 -6.636) 6.744 22.080 ( 1.665 0.000 -0.276) 1.688 22.114 ( -1.735 0.000 -0.954) 1.980 22.441 ( 0.224 0.000 5.269) 5.274 22.493 ( -4.473 0.000 3.408) 5.624 23.294 ( 0.882 0.000 -0.268) 0.922 23.311 ( -0.814 0.000 -0.618) 1.022 105.092 ( 1.376 0.000 0.294) 1.407 105.115 ( -0.878 0.000 0.683) 1.113 105.368 ( 1.801 0.000 3.951) 4.342 105.427 ( -4.461 0.000 2.879) 5.309 ======================= Grid point 95 (34/75) ======================= q-point: ( 0.00 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 0.000 3.722 12.289) 12.840 0.800 ( 0.000 11.898 9.741) 15.377 0.938 ( 0.000 1.455 6.853) 7.006 1.308 ( 0.000 1.397 13.168) 13.242 1.320 ( 0.000 -1.747 -1.182) 2.110 1.373 ( 0.000 0.267 1.373) 1.399 1.465 ( 0.000 -0.708 -4.444) 4.500 1.520 ( 0.000 0.640 -5.098) 5.138 1.577 ( 0.000 0.956 5.589) 5.670 1.721 ( 0.000 0.042 2.338) 2.338 1.743 ( 0.000 -0.907 4.178) 4.275 2.356 ( 0.000 26.672 1.367) 26.707 2.400 ( 0.000 36.669 -1.573) 36.703 2.577 ( 0.000 6.979 -1.964) 7.250 4.394 ( 0.000 -1.441 2.174) 2.608 4.618 ( 0.000 -0.930 -2.766) 2.918 4.962 ( 0.000 -2.854 0.319) 2.872 5.191 ( 0.000 -6.407 -3.666) 7.382 5.630 ( 0.000 -9.315 3.135) 9.829 5.669 ( 0.000 -7.635 -0.610) 7.659 6.400 ( 0.000 3.802 0.511) 3.836 6.493 ( 0.000 6.873 -1.420) 7.018 6.780 ( 0.000 3.073 1.101) 3.264 6.907 ( 0.000 8.911 -3.408) 9.541 8.284 ( 0.000 -15.119 7.323) 16.799 8.440 ( 0.000 14.091 -0.140) 14.092 8.471 ( 0.000 12.151 -0.319) 12.155 8.814 ( 0.000 -22.356 -4.493) 22.803 10.215 ( 0.000 20.189 0.916) 20.210 10.329 ( 0.000 27.801 -1.876) 27.864 10.665 ( 0.000 -8.141 0.621) 8.165 10.687 ( 0.000 -7.927 0.135) 7.928 11.118 ( 0.000 11.687 0.577) 11.701 11.151 ( 0.000 14.480 -0.254) 14.482 12.200 ( 0.000 -35.849 13.449) 38.289 12.437 ( 0.000 -18.641 2.255) 18.777 13.590 ( 0.000 -4.183 6.845) 8.022 14.437 ( 0.000 -9.283 -9.013) 12.939 14.706 ( 0.000 11.044 0.339) 11.049 14.868 ( 0.000 2.468 -1.400) 2.837 14.931 ( 0.000 -1.616 0.204) 1.629 14.934 ( 0.000 1.148 0.080) 1.150 14.973 ( 0.000 -7.057 0.766) 7.099 15.282 ( 0.000 19.360 -16.374) 25.356 16.043 ( 0.000 -4.649 3.980) 6.120 16.190 ( 0.000 -5.847 1.644) 6.074 16.859 ( 0.000 -6.220 -0.670) 6.256 16.942 ( 0.000 -2.168 -4.041) 4.586 21.589 ( 0.000 1.681 1.782) 2.450 21.823 ( 0.000 -0.732 -5.015) 5.069 22.127 ( 0.000 8.115 0.474) 8.129 22.220 ( 0.000 5.838 -1.190) 5.958 22.435 ( 0.000 -5.699 5.748) 8.094 22.551 ( 0.000 -5.969 2.351) 6.416 23.259 ( 0.000 -1.521 0.368) 1.565 23.394 ( 0.000 4.739 -5.217) 7.048 105.062 ( 0.000 0.528 0.579) 0.783 105.119 ( 0.000 -0.706 1.321) 1.498 105.332 ( 0.000 -1.449 4.188) 4.432 105.510 ( 0.000 -7.568 0.589) 7.591 ======================= Grid point 96 (35/75) ======================= q-point: ( 0.20 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 4.357 4.034 9.863) 11.512 0.823 ( 1.947 10.886 8.822) 14.146 0.928 ( -1.020 2.532 6.968) 7.483 1.149 ( -10.421 0.703 0.444) 10.454 1.346 ( 2.909 0.054 11.798) 12.151 1.451 ( 2.128 -1.711 -4.655) 5.397 1.479 ( 1.161 -1.054 -4.083) 4.374 1.529 ( 1.418 1.367 -4.244) 4.679 1.623 ( 0.978 1.272 5.924) 6.138 1.702 ( 1.848 -0.142 5.887) 6.172 1.803 ( 5.359 -0.828 4.347) 6.950 2.334 ( -2.712 20.742 2.745) 21.098 2.400 ( 0.033 36.621 -1.351) 36.646 2.520 ( -5.110 13.151 -1.445) 14.182 4.419 ( 2.501 -1.503 0.710) 3.003 4.611 ( -1.110 -1.463 -3.374) 3.842 4.979 ( 1.749 -2.954 -0.050) 3.434 5.159 ( -3.049 -5.609 -3.033) 7.068 5.593 ( -1.512 -7.323 2.637) 7.929 5.683 ( -0.396 -8.816 0.345) 8.831 6.407 ( 0.737 3.979 0.310) 4.059 6.482 ( -1.084 6.402 -1.215) 6.606 6.789 ( 0.927 3.505 0.895) 3.735 6.886 ( -1.831 7.947 -2.170) 8.439 8.337 ( 5.276 -14.735 6.911) 17.109 8.443 ( 0.279 14.194 -0.214) 14.198 8.471 ( -0.014 11.341 -0.150) 11.342 8.782 ( -3.710 -22.395 -2.500) 22.838 10.222 ( 0.748 20.620 1.016) 20.659 10.322 ( -0.972 27.416 -0.986) 27.451 10.665 ( 0.004 -8.357 0.581) 8.377 10.685 ( -0.264 -7.935 0.141) 7.941 11.110 ( -0.511 10.447 0.464) 10.469 11.147 ( -0.396 14.089 -0.364) 14.099 11.968 ( -13.587 -19.112 12.688) 26.662 12.314 ( -11.705 -16.253 0.675) 20.040 13.911 ( 23.611 -14.848 2.569) 28.009 14.487 ( 3.224 -11.264 -5.630) 12.998 14.716 ( 1.525 9.766 -0.746) 9.912 14.872 ( 0.068 2.095 -1.968) 2.876 14.924 ( -0.262 -3.951 0.642) 4.011 14.937 ( 0.257 0.753 0.125) 0.805 14.985 ( 1.210 -3.640 0.123) 3.838 15.247 ( -3.802 17.238 -13.940) 22.493 16.049 ( 1.107 -4.826 3.409) 6.011 16.189 ( -0.519 -5.995 1.351) 6.168 16.851 ( -0.417 -5.260 -0.442) 5.295 16.928 ( -1.420 -2.379 -3.740) 4.655 21.685 ( 8.317 -0.459 -1.266) 8.425 21.852 ( 2.635 -1.374 -5.171) 5.964 22.137 ( 0.947 7.964 0.301) 8.026 22.211 ( -0.845 6.091 -1.036) 6.236 22.414 ( -1.859 -5.312 5.781) 8.068 22.518 ( -3.287 -5.685 2.554) 7.046 23.269 ( 1.054 -1.143 0.098) 1.558 23.376 ( -1.674 3.807 -4.085) 5.829 105.072 ( 0.916 0.415 0.440) 1.098 105.118 ( -0.133 -0.621 1.153) 1.316 105.334 ( 0.264 -1.521 4.139) 4.418 105.466 ( -3.863 -5.678 1.959) 7.141 ======================= Grid point 97 (36/75) ======================= q-point: ( 0.40 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 7.828 3.628 5.542) 10.254 0.861 ( 1.459 7.423 7.308) 10.518 0.900 ( -1.844 5.580 7.133) 9.242 0.953 ( -8.987 3.225 2.990) 10.005 1.415 ( 3.868 -2.287 3.905) 5.953 1.471 ( -1.148 -2.403 -2.670) 3.771 1.483 ( 1.085 -0.403 -5.553) 5.672 1.526 ( -2.713 0.860 -3.658) 4.634 1.655 ( 3.971 1.755 7.128) 8.346 1.718 ( -1.630 0.769 5.036) 5.349 1.986 ( 12.184 -0.997 7.733) 14.465 2.214 ( -10.073 3.204 6.631) 12.478 2.406 ( 0.694 36.097 -1.324) 36.128 2.435 ( -2.713 31.277 -1.703) 31.440 4.486 ( 4.141 -1.760 -2.014) 4.930 4.565 ( -3.587 -1.930 -3.558) 5.408 5.026 ( 2.970 -3.335 -0.877) 4.551 5.091 ( -3.658 -4.173 -1.822) 5.840 5.597 ( 1.837 -7.157 2.108) 7.683 5.648 ( -2.800 -8.091 1.248) 8.652 6.428 ( 1.326 4.528 -0.173) 4.721 6.456 ( -1.522 5.421 -0.734) 5.678 6.813 ( 1.544 4.569 0.370) 4.837 6.848 ( -1.964 6.106 -0.537) 6.437 8.444 ( 2.109 8.292 0.971) 8.610 8.449 ( 0.297 14.041 -0.279) 14.047 8.502 ( 6.404 -12.856 4.432) 15.031 8.663 ( -8.189 -21.205 2.366) 22.854 10.246 ( 1.776 22.243 1.213) 22.347 10.287 ( -2.306 25.121 0.818) 25.240 10.668 ( 0.404 -8.300 0.300) 8.315 10.677 ( -0.462 -8.023 0.162) 8.038 11.113 ( 0.914 10.441 -0.490) 10.492 11.134 ( -0.956 12.669 -0.646) 12.721 11.871 ( 3.616 -9.642 4.875) 11.393 12.053 ( -13.365 -11.568 -0.176) 17.677 14.298 ( 14.971 -17.549 1.385) 23.109 14.483 ( -4.527 -13.449 -0.055) 14.191 14.779 ( 4.386 4.196 -2.996) 6.769 14.850 ( -2.531 -0.192 -2.425) 3.510 14.932 ( 0.788 -2.707 0.322) 2.838 14.941 ( -0.062 -1.131 0.171) 1.145 15.028 ( 3.787 4.233 -2.257) 6.112 15.138 ( -6.806 12.686 -7.921) 16.431 16.095 ( 3.317 -5.488 1.969) 6.708 16.158 ( -2.713 -6.076 1.328) 6.786 16.858 ( 1.205 -3.763 -1.217) 4.134 16.892 ( -2.087 -2.855 -2.700) 4.449 21.838 ( 6.161 -2.742 -4.408) 8.057 21.893 ( 0.452 -2.717 -5.391) 6.053 22.162 ( 1.495 7.501 -0.152) 7.650 22.190 ( -1.342 6.766 -0.646) 6.928 22.390 ( 0.348 -4.764 5.266) 7.109 22.440 ( -4.143 -5.026 3.521) 7.405 23.298 ( 1.829 0.003 -0.721) 1.966 23.337 ( -2.147 1.827 -2.149) 3.545 105.093 ( 1.149 0.094 0.397) 1.220 105.111 ( -0.663 -0.328 0.733) 1.042 105.348 ( 1.377 -1.913 3.949) 4.599 105.392 ( -3.247 -3.133 3.409) 5.655 ======================= Grid point 100 (37/75) ======================= q-point: ( 0.00 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 0.000 5.899 8.578) 10.411 0.944 ( 0.000 3.266 5.975) 6.809 0.990 ( 0.000 3.718 5.909) 6.982 1.279 ( 0.000 -2.159 -1.121) 2.433 1.309 ( 0.000 -0.866 3.175) 3.291 1.374 ( 0.000 -0.470 -0.026) 0.471 1.419 ( 0.000 -3.497 -1.992) 4.025 1.513 ( 0.000 -1.067 -4.250) 4.382 1.644 ( 0.000 5.288 12.960) 13.997 1.737 ( 0.000 1.575 2.785) 3.200 1.748 ( 0.000 0.757 3.776) 3.851 2.422 ( 0.000 -4.955 3.424) 6.023 3.230 ( 0.000 41.398 -1.417) 41.422 3.252 ( 0.000 41.035 -2.514) 41.112 4.379 ( 0.000 0.472 2.583) 2.625 4.602 ( 0.000 -0.343 -2.663) 2.685 4.882 ( 0.000 -4.932 -0.042) 4.932 5.038 ( 0.000 -8.349 -2.075) 8.603 5.414 ( 0.000 -11.711 2.505) 11.976 5.461 ( 0.000 -12.617 -0.929) 12.651 6.506 ( 0.000 6.690 0.856) 6.744 6.679 ( 0.000 11.216 -2.753) 11.549 6.930 ( 0.000 13.369 1.691) 13.475 7.146 ( 0.000 16.012 -4.631) 16.668 7.917 ( 0.000 -19.136 6.359) 20.165 8.346 ( 0.000 -21.640 -2.965) 21.842 8.838 ( 0.000 23.051 -0.820) 23.066 8.848 ( 0.000 23.672 -0.856) 23.688 10.374 ( 0.000 -20.926 1.712) 20.995 10.416 ( 0.000 -19.155 0.144) 19.156 10.689 ( 0.000 24.245 2.280) 24.352 10.920 ( 0.000 28.591 -3.903) 28.856 11.454 ( 0.000 21.318 2.408) 21.454 11.509 ( 0.000 -24.133 12.424) 27.143 11.560 ( 0.000 18.586 2.339) 18.733 11.952 ( 0.000 -27.820 0.664) 27.828 13.479 ( 0.000 -6.376 6.281) 8.950 14.189 ( 0.000 -15.222 -8.406) 17.389 14.676 ( 0.000 -17.133 2.327) 17.291 14.694 ( 0.000 -17.317 0.199) 17.319 14.922 ( 0.000 1.226 0.049) 1.227 14.953 ( 0.000 8.031 -0.654) 8.057 15.061 ( 0.000 12.406 2.596) 12.674 15.751 ( 0.000 21.512 -19.673) 29.151 15.911 ( 0.000 -7.688 3.411) 8.410 16.031 ( 0.000 -9.284 1.261) 9.370 16.711 ( 0.000 -8.284 -0.823) 8.324 16.886 ( 0.000 -3.408 -5.305) 6.306 21.638 ( 0.000 3.175 1.408) 3.473 21.807 ( 0.000 -0.704 -3.775) 3.840 22.274 ( 0.000 -7.502 5.501) 9.303 22.341 ( 0.000 9.513 0.481) 9.525 22.376 ( 0.000 7.148 0.383) 7.158 22.395 ( 0.000 -6.172 2.145) 6.534 23.210 ( 0.000 -3.429 0.970) 3.564 23.453 ( 0.000 0.361 -7.427) 7.436 105.078 ( 0.000 1.009 0.776) 1.273 105.104 ( 0.000 -0.644 1.230) 1.389 105.293 ( 0.000 -2.366 3.818) 4.492 105.370 ( 0.000 -5.800 3.954) 7.019 ======================= Grid point 101 (38/75) ======================= q-point: ( 0.20 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 4.707 6.285 6.613) 10.266 0.952 ( 0.530 2.971 5.264) 6.067 0.990 ( 0.084 3.590 5.682) 6.721 1.177 ( -6.999 2.122 0.916) 7.370 1.323 ( 0.955 -2.210 3.456) 4.211 1.413 ( 2.067 -2.281 -2.250) 3.813 1.428 ( 0.282 -3.210 -3.448) 4.719 1.536 ( 1.844 -0.628 -3.818) 4.286 1.680 ( 0.137 4.120 9.371) 10.237 1.725 ( 3.346 1.954 7.549) 8.486 1.797 ( 3.907 0.002 4.108) 5.669 2.356 ( -6.607 -4.586 4.612) 9.271 3.230 ( 0.073 41.483 -1.412) 41.507 3.248 ( -0.347 41.190 -2.305) 41.256 4.400 ( 2.152 0.214 1.279) 2.512 4.585 ( -1.842 -0.683 -2.853) 3.464 4.896 ( 1.421 -5.162 -0.195) 5.357 5.021 ( -1.671 -7.753 -1.833) 8.140 5.401 ( -0.643 -11.192 1.732) 11.344 5.461 ( -0.512 -12.889 -0.273) 12.902 6.518 ( 1.253 7.022 0.563) 7.155 6.656 ( -2.232 10.569 -2.180) 11.020 6.949 ( 1.828 13.735 1.065) 13.897 7.115 ( -2.805 15.874 -3.490) 16.494 7.962 ( 4.519 -19.500 6.069) 20.917 8.318 ( -3.187 -21.894 -1.526) 22.177 8.836 ( -0.078 23.318 -0.567) 23.325 8.849 ( -0.025 23.721 -0.804) 23.735 10.366 ( -0.531 -20.968 1.710) 21.044 10.406 ( -1.020 -19.138 0.294) 19.167 10.709 ( 1.981 23.802 2.296) 23.995 10.916 ( -1.293 29.469 -1.872) 29.557 11.292 ( -6.071 -3.235 5.468) 8.788 11.525 ( -3.042 20.850 -1.575) 21.129 11.651 ( 5.765 0.127 6.920) 9.007 11.902 ( -4.593 -21.319 0.538) 21.815 13.639 ( 14.156 -12.368 4.943) 19.436 14.191 ( -0.547 -17.441 -6.294) 18.550 14.641 ( -2.210 -15.932 2.105) 16.222 14.685 ( -1.262 -16.923 0.107) 16.971 14.936 ( 1.526 1.818 0.520) 2.429 15.016 ( 3.510 3.278 0.039) 4.803 15.070 ( 2.977 16.187 0.464) 16.465 15.661 ( -8.565 18.994 -15.459) 25.945 15.920 ( 1.200 -6.712 2.058) 7.122 16.029 ( -0.579 -8.936 0.775) 8.989 16.721 ( 1.216 -7.464 -1.044) 7.635 16.867 ( -1.927 -3.735 -4.854) 6.420 21.693 ( 4.972 1.385 0.085) 5.162 21.823 ( 1.399 -1.292 -3.760) 4.215 22.265 ( -0.721 -7.384 5.361) 9.154 22.339 ( -0.779 2.756 1.193) 3.102 22.362 ( -0.964 6.784 1.060) 6.934 22.386 ( -0.684 2.060 1.047) 2.410 23.227 ( 1.768 -3.224 0.473) 3.708 23.421 ( -3.024 -0.048 -6.076) 6.787 105.085 ( 0.652 0.888 0.705) 1.308 105.106 ( 0.135 -0.485 1.146) 1.252 105.293 ( 0.057 -2.467 3.794) 4.525 105.353 ( -1.547 -5.004 3.928) 6.547 ======================= Grid point 102 (39/75) ======================= q-point: ( 0.40 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 6.098 5.657 3.856) 9.168 0.946 ( -1.898 2.735 3.885) 5.117 0.997 ( 0.901 4.069 5.145) 6.621 1.050 ( -5.315 5.449 3.167) 8.244 1.355 ( 2.231 -3.399 1.264) 4.258 1.399 ( -2.090 -3.961 -1.130) 4.619 1.473 ( 3.235 -0.844 -4.204) 5.372 1.533 ( -2.421 -0.433 -4.246) 4.907 1.703 ( 2.797 2.825 7.292) 8.305 1.750 ( -1.251 2.186 6.139) 6.636 1.956 ( 11.303 -1.811 8.369) 14.181 2.180 ( -11.025 -3.482 7.085) 13.560 3.233 ( 0.276 41.559 -1.540) 41.589 3.240 ( -0.427 41.448 -1.885) 41.493 4.458 ( 3.652 -0.410 -1.191) 3.863 4.531 ( -3.599 -0.889 -2.696) 4.584 4.933 ( 2.298 -5.731 -0.614) 6.205 4.980 ( -2.417 -6.592 -1.219) 7.127 5.406 ( 1.115 -11.428 0.944) 11.521 5.437 ( -1.759 -12.372 0.318) 12.500 6.553 ( 2.308 7.939 -0.191) 8.270 6.604 ( -2.827 9.240 -1.166) 9.733 6.994 ( 2.740 14.486 -0.112) 14.743 7.053 ( -3.291 15.304 -1.579) 15.733 8.080 ( 7.220 -20.477 4.744) 22.225 8.220 ( -6.668 -21.582 1.871) 22.666 8.838 ( 0.289 23.628 -0.382) 23.633 8.845 ( -0.352 23.789 -0.514) 23.797 10.364 ( 0.459 -20.556 1.266) 20.600 10.382 ( -1.251 -19.682 0.675) 19.734 10.765 ( 3.751 24.017 2.531) 24.439 10.850 ( -4.764 26.392 2.289) 26.916 11.295 ( 5.255 1.284 -1.842) 5.715 11.427 ( -6.878 10.171 -3.202) 12.689 11.736 ( 3.573 3.887 3.665) 6.427 11.809 ( -4.363 -5.487 1.548) 7.179 13.926 ( 13.692 -18.924 2.270) 23.467 14.128 ( -6.776 -20.207 -1.552) 21.369 14.623 ( 0.527 -15.639 0.920) 15.675 14.651 ( -1.943 -16.251 0.115) 16.367 14.974 ( 2.212 3.080 1.301) 4.009 15.013 ( -1.670 4.637 2.034) 5.332 15.228 ( 10.895 14.912 -4.984) 19.129 15.455 ( -11.952 16.549 -9.541) 22.533 15.956 ( 2.321 -7.207 1.069) 7.647 16.002 ( -2.150 -8.428 0.811) 8.736 16.760 ( 2.686 -5.924 -2.115) 6.839 16.817 ( -3.010 -4.618 -3.640) 6.606 21.793 ( 4.435 -1.415 -2.077) 5.098 21.840 ( -0.366 -2.234 -3.430) 4.110 22.261 ( 0.680 -7.112 4.725) 8.566 22.297 ( -2.700 -6.688 3.311) 7.937 22.361 ( 0.456 11.434 0.472) 11.453 22.373 ( -0.685 8.816 0.458) 8.855 23.277 ( 3.306 -2.468 -1.003) 4.246 23.350 ( -4.029 -1.193 -3.367) 5.385 105.098 ( 0.652 0.517 0.705) 1.090 105.106 ( -0.145 -0.033 0.918) 0.930 105.298 ( 0.670 -2.839 3.767) 4.765 105.320 ( -1.568 -3.675 3.824) 5.530 ======================= Grid point 105 (40/75) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 0.000 5.662 4.991) 7.548 0.981 ( 0.000 0.541 3.167) 3.213 1.059 ( 0.000 3.274 3.733) 4.965 1.241 ( 0.000 -1.571 -1.245) 2.005 1.299 ( 0.000 0.202 0.712) 0.740 1.341 ( 0.000 -3.886 -0.238) 3.893 1.360 ( 0.000 -0.625 -0.297) 0.692 1.480 ( 0.000 -2.210 -2.920) 3.662 1.728 ( 0.000 2.084 6.880) 7.188 1.761 ( 0.000 0.415 3.488) 3.513 1.816 ( 0.000 6.875 9.753) 11.932 2.297 ( 0.000 -7.200 6.114) 9.446 3.939 ( 0.000 27.899 -1.421) 27.935 3.970 ( 0.000 29.008 -2.717) 29.135 4.433 ( 0.000 5.307 2.088) 5.703 4.609 ( 0.000 0.561 -2.874) 2.929 4.777 ( 0.000 -4.864 0.045) 4.864 4.866 ( 0.000 -8.796 -2.059) 9.033 5.176 ( 0.000 -11.749 1.210) 11.811 5.185 ( 0.000 -14.387 -0.601) 14.399 6.666 ( 0.000 9.284 1.240) 9.366 6.922 ( 0.000 12.275 -4.313) 13.010 7.357 ( 0.000 29.465 2.281) 29.554 7.541 ( 0.000 -7.280 4.283) 8.446 7.610 ( 0.000 20.457 -2.173) 20.572 7.942 ( 0.000 -18.566 -2.868) 18.786 9.345 ( 0.000 26.399 -0.451) 26.403 9.364 ( 0.000 24.237 -1.470) 24.282 9.819 ( 0.000 -30.490 3.598) 30.701 9.904 ( 0.000 -31.564 0.165) 31.565 10.906 ( 0.000 -19.576 7.144) 20.839 11.236 ( 0.000 17.492 4.789) 18.136 11.245 ( 0.000 -17.045 -2.818) 17.276 11.541 ( 0.000 6.916 -2.982) 7.531 11.945 ( 0.000 26.450 4.810) 26.884 12.095 ( 0.000 27.657 -0.733) 27.667 13.370 ( 0.000 -3.110 4.367) 5.361 13.851 ( 0.000 -17.465 -5.588) 18.337 14.263 ( 0.000 -23.231 1.667) 23.290 14.279 ( 0.000 -23.447 0.114) 23.447 14.973 ( 0.000 3.995 0.689) 4.054 15.054 ( 0.000 4.441 -0.694) 4.494 15.347 ( 0.000 10.636 5.168) 11.825 15.699 ( 0.000 -10.863 4.014) 11.581 15.882 ( 0.000 -2.558 -0.972) 2.736 16.156 ( 0.000 17.057 -16.025) 23.404 16.527 ( 0.000 -10.234 -1.170) 10.300 16.801 ( 0.000 -5.321 -6.788) 8.625 21.714 ( 0.000 4.380 1.164) 4.532 21.804 ( 0.000 0.676 -1.807) 1.929 22.106 ( 0.000 -8.276 4.435) 9.390 22.174 ( 0.000 -10.469 2.116) 10.680 22.547 ( 0.000 9.069 1.055) 9.130 22.631 ( 0.000 13.720 -0.844) 13.746 23.125 ( 0.000 -4.705 2.297) 5.236 23.401 ( 0.000 -5.370 -5.203) 7.477 105.099 ( 0.000 0.183 1.285) 1.298 105.101 ( 0.000 1.212 1.150) 1.670 105.243 ( 0.000 -2.344 3.350) 4.088 105.279 ( 0.000 -3.457 3.983) 5.274 ======================= Grid point 106 (41/75) ======================= q-point: ( 0.20 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 4.893 5.572 3.792) 8.329 0.989 ( 0.693 1.062 2.881) 3.147 1.057 ( -0.054 3.293 3.776) 5.010 1.212 ( -2.528 0.133 0.932) 2.698 1.295 ( -0.497 0.828 0.539) 1.106 1.347 ( 0.275 -3.295 -0.346) 3.325 1.380 ( 2.179 -2.194 -3.486) 4.660 1.506 ( 1.740 -2.315 -2.574) 3.874 1.742 ( -0.114 1.696 4.435) 4.750 1.781 ( 4.429 1.307 9.174) 10.270 1.822 ( 0.051 4.752 7.859) 9.184 2.242 ( -5.530 -6.566 6.623) 10.842 3.940 ( 0.157 27.897 -1.503) 27.938 3.965 ( -0.427 28.810 -2.488) 28.920 4.448 ( 1.550 4.990 1.086) 5.337 4.592 ( -1.770 1.046 -2.771) 3.451 4.782 ( 0.666 -5.667 -0.041) 5.706 4.858 ( -0.801 -8.339 -1.616) 8.532 5.164 ( -0.624 -12.256 0.424) 12.280 5.187 ( -0.258 -13.749 -0.123) 13.752 6.687 ( 2.107 9.788 0.876) 10.050 6.894 ( -2.808 12.702 -3.416) 13.450 7.358 ( 0.621 23.597 1.120) 23.632 7.548 ( -2.761 23.582 -2.555) 23.881 7.617 ( 3.946 -8.299 4.693) 10.318 7.922 ( -2.366 -15.920 -1.276) 16.145 9.348 ( 0.432 26.841 -0.296) 26.846 9.371 ( 0.471 25.666 -1.242) 25.700 9.810 ( -0.607 -31.593 3.067) 31.748 9.887 ( -1.646 -32.058 0.177) 32.101 10.896 ( -0.323 -18.617 5.978) 19.556 11.107 ( -6.488 -7.942 1.728) 10.399 11.378 ( 6.650 10.700 -0.275) 12.602 11.556 ( 0.810 13.478 -3.204) 13.877 11.973 ( 2.619 21.987 4.122) 22.523 12.089 ( -0.656 25.532 -0.454) 25.545 13.433 ( 6.084 -6.933 3.654) 9.922 13.821 ( -3.247 -18.334 -4.454) 19.145 14.248 ( -0.934 -22.306 1.338) 22.366 14.275 ( -0.587 -23.203 0.063) 23.211 14.994 ( 2.165 4.302 1.233) 4.971 15.086 ( 2.267 4.167 0.434) 4.764 15.368 ( 2.725 9.327 3.478) 10.320 15.681 ( -2.050 -10.207 3.436) 10.963 15.883 ( 0.316 -0.814 -1.432) 1.677 16.098 ( -5.519 16.421 -13.870) 22.192 16.551 ( 2.447 -9.713 -1.586) 10.141 16.773 ( -2.750 -5.821 -6.216) 8.949 21.740 ( 2.404 3.307 0.627) 4.136 21.812 ( 0.623 0.416 -1.736) 1.891 22.103 ( -0.193 -8.042 4.226) 9.087 22.161 ( -1.326 -9.899 2.259) 10.240 22.560 ( 1.193 9.748 1.101) 9.883 22.629 ( -0.264 13.856 -0.399) 13.864 23.140 ( 1.629 -5.315 1.539) 5.768 23.365 ( -3.537 -5.493 -4.428) 7.893 105.103 ( 0.453 0.417 1.282) 1.422 105.107 ( 0.530 1.161 1.169) 1.731 105.241 ( -0.205 -2.520 3.321) 4.174 105.271 ( -0.824 -3.317 3.804) 5.114 ======================= Grid point 107 (42/75) ======================= q-point: ( 0.40 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 3.646 4.600 2.632) 6.433 0.998 ( -0.094 2.692 2.634) 3.768 1.072 ( 2.338 3.192 3.283) 5.141 1.146 ( -4.216 3.167 2.259) 5.736 1.301 ( 1.124 -0.838 -0.374) 1.451 1.329 ( -1.538 -2.466 -1.092) 3.104 1.446 ( 3.849 -1.952 -3.659) 5.658 1.507 ( -1.961 -2.152 -3.540) 4.583 1.761 ( 2.196 2.782 6.976) 7.825 1.805 ( -1.819 3.420 7.573) 8.507 1.916 ( 8.830 -2.213 8.543) 12.484 2.096 ( -9.074 -4.830 7.766) 12.883 3.945 ( 0.413 28.016 -1.725) 28.072 3.955 ( -0.573 28.376 -2.065) 28.457 4.490 ( 2.628 3.892 -0.903) 4.782 4.545 ( -2.870 2.307 -2.290) 4.336 4.804 ( 1.516 -6.848 -0.208) 7.017 4.835 ( -1.532 -7.580 -0.747) 7.769 5.161 ( 0.337 -12.576 -0.036) 12.581 5.174 ( -0.864 -13.244 -0.179) 13.274 6.745 ( 3.707 11.079 -0.141) 11.684 6.823 ( -4.163 12.425 -1.665) 13.209 7.393 ( 3.008 20.359 -1.027) 20.606 7.468 ( -4.474 22.422 -2.629) 23.014 7.728 ( 6.458 -9.333 4.498) 12.209 7.846 ( -5.361 -11.755 1.956) 13.067 9.361 ( 0.809 27.851 -0.161) 27.863 9.374 ( -0.321 27.795 -0.559) 27.803 9.812 ( 1.045 -33.315 1.589) 33.369 9.847 ( -2.247 -33.127 0.471) 33.206 10.917 ( 2.622 -16.878 3.872) 17.514 10.994 ( -5.108 -13.963 2.416) 15.063 11.488 ( 4.587 20.544 -1.709) 21.119 11.550 ( -1.721 21.842 -2.872) 22.097 12.028 ( 2.657 18.027 2.266) 18.362 12.069 ( -1.540 20.703 0.525) 20.767 13.578 ( 8.193 -14.118 1.493) 16.391 13.725 ( -6.542 -18.344 -1.597) 19.541 14.242 ( 0.342 -21.662 0.610) 21.674 14.257 ( -1.084 -22.318 0.077) 22.345 15.049 ( 3.166 4.842 2.338) 6.239 15.098 ( -1.346 4.789 2.571) 5.600 15.469 ( 7.312 3.626 0.380) 8.171 15.607 ( -5.885 -5.262 1.238) 7.991 15.904 ( 2.220 4.217 -3.252) 5.769 15.980 ( -5.607 11.966 -8.153) 15.527 16.617 ( 4.179 -8.515 -2.937) 9.929 16.702 ( -4.340 -7.069 -4.732) 9.549 21.790 ( 2.328 1.284 -0.464) 2.699 21.817 ( -0.372 0.226 -1.361) 1.429 22.105 ( 0.645 -7.878 3.611) 8.690 22.129 ( -1.695 -8.661 2.780) 9.253 22.589 ( 1.632 11.531 1.040) 11.692 22.616 ( -1.092 13.317 0.498) 13.371 23.192 ( 3.773 -6.042 -0.363) 7.133 23.279 ( -4.909 -5.881 -2.573) 8.081 105.113 ( 0.436 0.810 1.288) 1.582 105.116 ( 0.226 1.147 1.222) 1.691 105.240 ( 0.246 -2.886 3.302) 4.392 105.252 ( -0.935 -3.104 3.464) 4.744 ======================= Grid point 110 (43/75) ======================= q-point: ( 0.00 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 3.617 2.703) 4.515 0.967 ( 0.000 -1.762 2.038) 2.694 1.130 ( 0.000 3.786 1.324) 4.011 1.202 ( 0.000 -2.935 -1.016) 3.106 1.289 ( 0.000 -0.616 0.360) 0.713 1.300 ( 0.000 -0.735 -1.119) 1.339 1.370 ( 0.000 2.076 0.802) 2.226 1.426 ( 0.000 -3.024 -1.091) 3.215 1.754 ( 0.000 0.803 4.099) 4.177 1.764 ( 0.000 -0.183 3.560) 3.565 1.974 ( 0.000 8.331 11.075) 13.859 2.141 ( 0.000 -8.192 9.052) 12.209 4.343 ( 0.000 13.687 -1.459) 13.764 4.407 ( 0.000 15.428 -2.784) 15.677 4.551 ( 0.000 -7.218 -2.564) 7.660 4.579 ( 0.000 5.173 -0.566) 5.204 4.702 ( 0.000 -4.388 -1.445) 4.620 4.759 ( 0.000 2.510 -0.224) 2.520 4.916 ( 0.000 -10.601 0.443) 10.610 4.958 ( 0.000 -9.482 0.536) 9.498 6.875 ( 0.000 11.307 1.349) 11.387 7.069 ( 0.000 -3.498 -2.219) 4.143 7.367 ( 0.000 3.476 2.164) 4.095 7.601 ( 0.000 -15.385 -2.400) 15.571 8.075 ( 0.000 39.967 2.335) 40.035 8.289 ( 0.000 36.466 -2.991) 36.589 8.980 ( 0.000 -38.643 3.892) 38.838 9.162 ( 0.000 -38.986 -0.637) 38.991 9.895 ( 0.000 26.069 1.034) 26.089 10.024 ( 0.000 28.381 -1.680) 28.431 10.446 ( 0.000 -22.690 4.330) 23.100 10.682 ( 0.000 -30.563 -1.187) 30.586 11.598 ( 0.000 14.334 2.218) 14.505 11.732 ( 0.000 2.402 -1.559) 2.864 12.437 ( 0.000 19.729 3.550) 20.046 12.548 ( 0.000 12.244 -0.239) 12.247 13.430 ( 0.000 10.717 1.022) 10.766 13.584 ( 0.000 -4.476 -1.384) 4.685 13.788 ( 0.000 -22.752 0.456) 22.756 13.801 ( 0.000 -21.911 0.084) 21.911 15.077 ( 0.000 5.708 0.662) 5.746 15.133 ( 0.000 1.843 -0.595) 1.937 15.402 ( 0.000 -0.686 6.104) 6.142 15.491 ( 0.000 -8.941 4.323) 9.931 16.017 ( 0.000 13.278 -1.914) 13.415 16.293 ( 0.000 -13.108 -1.468) 13.190 16.453 ( 0.000 12.583 -11.755) 17.220 16.664 ( 0.000 -8.564 -8.810) 12.286 21.810 ( 0.000 4.998 1.424) 5.196 21.842 ( 0.000 2.809 0.305) 2.825 21.959 ( 0.000 -5.694 2.628) 6.271 21.988 ( 0.000 -7.471 1.639) 7.649 22.725 ( 0.000 8.175 0.489) 8.190 22.823 ( 0.000 1.717 -2.321) 2.887 23.083 ( 0.000 3.936 3.075) 4.995 23.249 ( 0.000 -9.299 -1.601) 9.436 105.110 ( 0.000 0.810 1.508) 1.712 105.119 ( 0.000 0.291 1.534) 1.562 105.210 ( 0.000 -0.598 3.041) 3.099 105.226 ( 0.000 -1.907 3.338) 3.844 ======================= Grid point 111 (44/75) ======================= q-point: ( 0.20 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 4.041 2.909 2.466) 5.556 0.994 ( 2.583 -0.730 1.837) 3.253 1.124 ( -0.682 3.327 1.603) 3.755 1.184 ( -1.578 -2.361 -0.038) 2.840 1.300 ( 1.188 -0.011 0.026) 1.189 1.330 ( 2.576 -2.214 -2.323) 4.116 1.365 ( -0.315 3.837 -0.167) 3.853 1.445 ( 1.214 -3.687 -1.160) 4.051 1.767 ( 1.304 0.977 4.545) 4.828 1.782 ( 2.445 -0.452 5.142) 5.711 1.952 ( -2.204 7.237 10.588) 13.013 2.100 ( -4.085 -7.370 8.912) 12.265 4.344 ( 0.194 13.717 -1.482) 13.798 4.397 ( -1.037 15.095 -2.497) 15.335 4.550 ( -0.046 -6.679 -2.576) 7.158 4.578 ( -0.271 2.169 -1.367) 2.579 4.700 ( 0.246 -1.018 -0.553) 1.184 4.764 ( 0.142 2.834 -0.109) 2.840 4.911 ( -0.327 -11.229 0.134) 11.235 4.950 ( -0.803 -9.921 0.270) 9.957 6.906 ( 3.172 11.824 1.025) 12.285 7.091 ( 1.827 0.333 -2.771) 3.336 7.322 ( -3.695 -0.311 2.408) 4.421 7.539 ( -5.796 -14.996 -2.259) 16.235 8.116 ( 3.782 39.642 2.228) 39.884 8.292 ( -0.173 37.341 -1.898) 37.390 8.992 ( 1.343 -39.824 3.182) 39.974 9.143 ( -1.911 -39.603 -0.384) 39.651 9.902 ( 0.813 26.732 0.885) 26.759 10.010 ( -1.504 29.047 -1.216) 29.112 10.445 ( 0.301 -23.692 3.466) 23.946 10.633 ( -4.313 -28.976 -0.738) 29.304 11.700 ( 9.575 14.757 1.874) 17.691 11.826 ( 8.874 4.482 -1.899) 10.122 12.382 ( -5.413 16.750 3.361) 17.921 12.495 ( -5.423 9.611 -0.475) 11.046 13.442 ( 1.154 9.576 0.784) 9.677 13.563 ( -1.958 -2.569 -1.163) 3.433 13.788 ( 0.119 -22.246 0.370) 22.249 13.801 ( -0.036 -21.929 0.015) 21.929 15.107 ( 2.926 6.366 1.299) 7.126 15.171 ( 3.381 2.413 0.152) 4.156 15.386 ( -1.361 -2.059 5.514) 6.042 15.474 ( -1.718 -9.266 4.044) 10.255 16.047 ( 3.117 13.829 -2.597) 14.412 16.324 ( 3.067 -12.637 -2.302) 13.206 16.401 ( -5.049 12.976 -10.440) 17.403 16.625 ( -3.883 -9.208 -8.055) 12.836 21.822 ( 1.094 4.669 1.234) 4.951 21.848 ( 0.551 3.043 0.293) 3.106 21.958 ( -0.124 -5.898 2.501) 6.408 21.983 ( -0.538 -7.293 1.645) 7.496 22.751 ( 2.611 8.851 0.661) 9.252 22.847 ( 2.204 3.789 -2.048) 4.838 23.060 ( -1.988 1.228 2.779) 3.631 23.212 ( -3.712 -9.315 -1.430) 10.128 105.118 ( 0.790 0.966 1.611) 2.038 105.127 ( 0.822 0.464 1.628) 1.882 105.203 ( -0.722 -0.845 2.926) 3.130 105.217 ( -0.826 -1.974 3.157) 3.814 ======================= Grid point 112 (45/75) ======================= q-point: ( 0.40 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 3.099 2.488 2.297) 4.591 1.054 ( 2.659 1.791 1.354) 3.480 1.105 ( -0.573 0.564 2.055) 2.207 1.144 ( -2.676 -2.338 1.254) 3.768 1.327 ( 1.531 2.444 -1.461) 3.233 1.353 ( -0.967 4.623 -1.146) 4.860 1.393 ( 3.441 -3.192 -2.864) 5.499 1.446 ( -1.521 -3.976 -2.281) 4.830 1.814 ( 3.508 2.570 6.972) 8.217 1.862 ( 5.015 -1.603 6.531) 8.389 1.894 ( -3.029 3.840 9.758) 10.915 1.993 ( -6.625 -5.273 8.479) 11.983 4.353 ( 0.757 13.895 -1.629) 14.011 4.373 ( -1.257 14.397 -1.991) 14.588 4.552 ( 0.399 -5.207 -2.583) 5.826 4.565 ( -0.862 -2.680 -2.352) 3.668 4.720 ( 1.695 3.126 0.412) 3.580 4.753 ( -1.320 3.923 0.410) 4.160 4.912 ( 0.565 -11.785 -0.390) 11.805 4.930 ( -1.156 -10.919 -0.246) 10.983 6.991 ( 5.344 13.325 0.051) 14.356 7.089 ( -3.461 13.173 -2.062) 13.775 7.297 ( 2.852 -13.707 1.095) 14.043 7.406 ( -7.168 -15.030 -1.379) 16.709 8.199 ( 4.306 39.336 1.660) 39.606 8.267 ( -2.511 38.784 0.203) 38.866 9.033 ( 2.821 -41.155 1.638) 41.284 9.093 ( -3.066 -40.776 0.355) 40.893 9.928 ( 1.856 28.133 0.450) 28.198 9.970 ( -2.339 29.232 -0.286) 29.327 10.472 ( 2.594 -25.269 1.743) 25.461 10.543 ( -4.526 -26.809 0.279) 27.189 11.916 ( 11.148 18.730 1.034) 21.821 12.005 ( 5.946 16.022 -2.056) 17.213 12.263 ( -4.034 4.213 2.657) 6.409 12.350 ( -8.887 2.530 -0.468) 9.252 13.473 ( 2.035 6.424 0.163) 6.740 13.518 ( -2.482 1.893 -0.583) 3.175 13.793 ( 0.294 -21.757 0.170) 21.760 13.798 ( -0.254 -21.755 0.011) 21.757 15.176 ( 3.778 7.710 2.618) 8.976 15.221 ( 0.293 7.012 2.422) 7.424 15.374 ( 1.102 -8.146 3.535) 8.948 15.425 ( -3.164 -9.923 3.278) 10.919 16.137 ( 6.122 14.680 -4.744) 16.597 16.272 ( -7.357 14.387 -7.948) 18.008 16.411 ( 5.461 -12.086 -3.748) 13.782 16.526 ( -5.950 -10.708 -6.110) 13.690 21.845 ( 1.079 4.125 0.808) 4.339 21.856 ( 0.030 3.660 0.408) 3.683 21.958 ( 0.266 -6.506 2.163) 6.862 21.969 ( -0.776 -6.948 1.780) 7.214 22.817 ( 3.882 10.875 0.863) 11.579 22.873 ( -0.809 11.282 -0.351) 11.317 23.043 ( 1.603 -7.940 0.872) 8.147 23.120 ( -5.217 -9.624 -0.909) 10.985 105.137 ( 1.004 1.514 1.847) 2.591 105.144 ( 0.558 1.456 1.855) 2.423 105.188 ( -0.435 -2.022 2.688) 3.391 105.197 ( -1.088 -2.313 2.774) 3.772 ======================= Grid point 135 (46/75) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.000 0.000 13.193) 13.193 0.855 ( 0.000 0.000 13.221) 13.221 1.079 ( 0.000 0.000 8.488) 8.488 1.268 ( 0.000 0.000 -8.328) 8.328 1.297 ( 0.000 0.000 -9.365) 9.365 1.323 ( 0.000 0.000 -0.384) 0.384 1.376 ( 0.000 0.000 -3.096) 3.096 1.388 ( 0.000 0.000 -6.855) 6.855 1.778 ( 0.000 0.000 2.996) 2.996 1.835 ( 0.000 0.000 0.949) 0.949 1.912 ( 0.000 0.000 22.596) 22.596 1.975 ( 0.000 0.000 0.440) 0.440 1.982 ( 0.000 0.000 -0.082) 0.082 2.499 ( 0.000 0.000 -6.992) 6.992 4.458 ( 0.000 0.000 2.812) 2.812 4.572 ( 0.000 0.000 -2.934) 2.934 5.030 ( 0.000 0.000 3.281) 3.281 5.175 ( 0.000 0.000 -3.853) 3.853 5.737 ( 0.000 0.000 -0.715) 0.715 5.746 ( 0.000 0.000 -0.722) 0.722 6.369 ( 0.000 0.000 0.609) 0.609 6.402 ( 0.000 0.000 -1.005) 1.005 6.774 ( 0.000 0.000 0.862) 0.862 6.798 ( 0.000 0.000 -0.341) 0.341 8.290 ( 0.000 0.000 0.344) 0.344 8.312 ( 0.000 0.000 -0.435) 0.435 8.661 ( 0.000 0.000 9.039) 9.039 8.989 ( 0.000 0.000 -7.430) 7.430 9.970 ( 0.000 0.000 0.098) 0.098 9.978 ( 0.000 0.000 -0.286) 0.286 10.750 ( 0.000 0.000 0.470) 0.470 10.762 ( 0.000 0.000 -0.114) 0.114 11.001 ( 0.000 0.000 0.042) 0.042 11.002 ( 0.000 0.000 -0.019) 0.019 12.683 ( 0.000 0.000 1.685) 1.685 12.688 ( 0.000 0.000 0.736) 0.736 13.804 ( 0.000 0.000 10.849) 10.849 14.346 ( 0.000 0.000 -15.536) 15.536 14.587 ( 0.000 0.000 -0.009) 0.009 14.587 ( 0.000 0.000 -0.022) 0.022 14.912 ( 0.000 0.000 0.415) 0.415 14.924 ( 0.000 0.000 -0.129) 0.129 15.069 ( 0.000 0.000 0.545) 0.545 15.115 ( 0.000 0.000 -2.157) 2.157 16.166 ( 0.000 0.000 3.851) 3.851 16.263 ( 0.000 0.000 -0.413) 0.413 16.907 ( 0.000 0.000 -1.107) 1.107 16.910 ( 0.000 0.000 -1.994) 1.994 21.616 ( 0.000 0.000 2.551) 2.551 21.739 ( 0.000 0.000 -4.110) 4.110 22.056 ( 0.000 0.000 0.974) 0.974 22.116 ( 0.000 0.000 -1.952) 1.952 22.592 ( 0.000 0.000 4.031) 4.031 22.649 ( 0.000 0.000 1.055) 1.055 23.280 ( 0.000 0.000 0.468) 0.468 23.310 ( 0.000 0.000 -0.990) 0.990 105.083 ( 0.000 0.000 1.969) 1.969 105.142 ( 0.000 0.000 -0.039) 0.039 105.419 ( 0.000 0.000 3.094) 3.094 105.530 ( 0.000 0.000 -3.562) 3.562 ======================= Grid point 136 (47/75) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.447 0.000 11.237) 11.246 0.876 ( 2.116 0.000 12.602) 12.778 1.057 ( -2.251 0.000 8.674) 8.961 1.128 ( -8.904 0.000 -2.322) 9.201 1.308 ( 1.016 0.000 -8.954) 9.012 1.376 ( 0.896 0.000 -3.786) 3.890 1.381 ( -0.788 0.000 -7.053) 7.096 1.407 ( 2.716 0.000 -4.895) 5.598 1.790 ( 1.216 0.000 5.163) 5.304 1.852 ( 0.944 0.000 3.037) 3.181 1.977 ( 0.165 0.000 0.405) 0.437 1.983 ( 0.020 0.000 -0.016) 0.026 1.985 ( 7.552 0.000 17.191) 18.776 2.463 ( -3.785 0.000 -4.593) 5.952 4.455 ( -0.033 0.000 1.625) 1.625 4.560 ( -1.466 0.000 -3.352) 3.658 5.037 ( 0.817 0.000 2.602) 2.728 5.151 ( -2.266 0.000 -3.040) 3.792 5.704 ( -1.146 0.000 1.111) 1.597 5.765 ( -0.056 0.000 -1.778) 1.779 6.373 ( 0.306 0.000 0.470) 0.561 6.399 ( -0.322 0.000 -0.834) 0.894 6.776 ( 0.232 0.000 0.728) 0.764 6.796 ( -0.239 0.000 -0.243) 0.341 8.292 ( 0.163 0.000 0.260) 0.306 8.310 ( -0.254 0.000 -0.385) 0.461 8.716 ( 5.438 0.000 8.465) 10.061 8.995 ( 0.129 0.000 -5.501) 5.503 9.971 ( 0.142 0.000 0.061) 0.155 9.978 ( -0.014 0.000 -0.250) 0.250 10.751 ( 0.088 0.000 0.411) 0.421 10.761 ( -0.141 0.000 -0.062) 0.154 11.001 ( 0.014 0.000 0.035) 0.037 11.002 ( -0.010 0.000 -0.014) 0.017 12.350 ( -22.568 0.000 6.152) 23.391 12.488 ( -17.557 0.000 -1.001) 17.585 14.142 ( 24.842 0.000 4.341) 25.219 14.520 ( 14.000 0.000 -13.078) 19.158 14.587 ( 0.002 0.000 -0.010) 0.010 14.587 ( -0.002 0.000 -0.020) 0.020 14.913 ( 0.085 0.000 0.365) 0.375 14.922 ( -0.128 0.000 -0.075) 0.148 15.058 ( -1.259 0.000 0.472) 1.345 15.092 ( -2.429 0.000 -1.581) 2.898 16.166 ( 0.286 0.000 3.474) 3.486 16.258 ( -0.697 0.000 -0.609) 0.926 16.895 ( -0.999 0.000 -0.890) 1.338 16.902 ( -0.819 0.000 -1.921) 2.088 21.682 ( 6.027 0.000 0.801) 6.080 21.775 ( 3.257 0.000 -3.954) 5.123 22.062 ( 0.565 0.000 0.717) 0.912 22.110 ( -0.579 0.000 -1.649) 1.748 22.567 ( -2.289 0.000 3.977) 4.588 22.617 ( -3.064 0.000 1.292) 3.325 23.283 ( 0.290 0.000 0.306) 0.422 23.307 ( -0.274 0.000 -0.872) 0.914 105.089 ( 0.669 0.000 1.684) 1.812 105.139 ( -0.382 0.000 0.005) 0.383 105.419 ( 0.043 0.000 2.852) 2.852 105.504 ( -2.377 0.000 -2.105) 3.175 ======================= Grid point 137 (48/75) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 3.630 0.000 6.596) 7.529 0.931 ( 3.395 0.000 11.127) 11.633 0.967 ( -7.267 0.000 1.718) 7.467 0.999 ( -3.451 0.000 9.589) 10.191 1.332 ( 1.434 0.000 -8.234) 8.358 1.360 ( -1.321 0.000 -7.563) 7.678 1.400 ( 1.530 0.000 -4.404) 4.662 1.425 ( -0.622 0.000 -5.692) 5.726 1.823 ( 1.986 0.000 6.799) 7.083 1.854 ( -0.874 0.000 5.584) 5.652 1.980 ( 0.173 0.000 0.299) 0.345 1.983 ( -0.060 0.000 0.138) 0.151 2.169 ( 10.304 0.000 8.890) 13.609 2.350 ( -7.861 0.000 1.497) 8.002 4.469 ( 1.666 0.000 -1.113) 2.003 4.516 ( -2.801 0.000 -3.204) 4.256 5.062 ( 1.711 0.000 0.977) 1.970 5.102 ( -2.436 0.000 -1.064) 2.658 5.706 ( 1.268 0.000 0.979) 1.602 5.742 ( -1.983 0.000 -0.694) 2.101 6.381 ( 0.503 0.000 0.093) 0.512 6.391 ( -0.513 0.000 -0.404) 0.653 6.782 ( 0.379 0.000 0.398) 0.550 6.790 ( -0.384 0.000 0.029) 0.385 8.297 ( 0.308 0.000 0.049) 0.312 8.303 ( -0.368 0.000 -0.201) 0.420 8.848 ( 7.335 0.000 5.810) 9.357 8.964 ( -3.924 0.000 0.138) 3.926 9.974 ( 0.167 0.000 -0.036) 0.171 9.977 ( -0.088 0.000 -0.155) 0.178 10.754 ( 0.170 0.000 0.260) 0.310 10.757 ( -0.202 0.000 0.079) 0.217 11.002 ( 0.020 0.000 0.017) 0.027 11.002 ( -0.018 0.000 -0.001) 0.018 12.063 ( -4.861 0.000 3.816) 6.180 12.160 ( -13.343 0.000 -1.203) 13.397 14.564 ( 16.988 0.000 -0.950) 17.014 14.587 ( -0.004 0.000 -0.017) 0.017 14.587 ( 0.004 0.000 -0.013) 0.013 14.721 ( 2.891 0.000 -8.442) 8.923 14.916 ( 0.159 0.000 0.233) 0.282 14.919 ( -0.186 0.000 0.065) 0.197 15.017 ( -1.987 0.000 0.802) 2.142 15.036 ( -2.714 0.000 -0.571) 2.774 16.187 ( 1.935 0.000 1.709) 2.582 16.231 ( -2.114 0.000 -0.186) 2.122 16.880 ( -0.323 0.000 -0.947) 1.000 16.885 ( -0.759 0.000 -1.514) 1.693 21.800 ( 4.757 0.000 -1.935) 5.136 21.831 ( 1.477 0.000 -3.469) 3.770 22.077 ( 0.921 0.000 0.022) 0.921 22.095 ( -0.930 0.000 -0.881) 1.281 22.528 ( -0.922 0.000 3.464) 3.584 22.550 ( -3.030 0.000 2.190) 3.739 23.290 ( 0.461 0.000 -0.093) 0.470 23.300 ( -0.451 0.000 -0.542) 0.705 105.107 ( 1.064 0.000 0.992) 1.455 105.126 ( -0.888 0.000 0.313) 0.942 105.426 ( 0.863 0.000 2.045) 2.220 105.456 ( -2.208 0.000 0.386) 2.242 ======================= Grid point 140 (49/75) ======================= q-point: ( 0.00 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 0.000 1.446 12.249) 12.334 0.990 ( 0.000 7.343 9.731) 12.191 1.083 ( 0.000 0.593 7.968) 7.990 1.259 ( 0.000 -0.788 -8.088) 8.126 1.284 ( 0.000 -2.021 -3.129) 3.725 1.362 ( 0.000 1.836 -5.593) 5.886 1.366 ( 0.000 -0.820 -2.367) 2.505 1.407 ( 0.000 1.235 -6.181) 6.303 1.780 ( 0.000 0.350 3.180) 3.199 1.810 ( 0.000 -0.497 2.285) 2.338 1.934 ( 0.000 2.279 21.478) 21.599 2.370 ( 0.000 31.710 0.225) 31.711 2.379 ( 0.000 36.067 -0.693) 36.073 2.495 ( 0.000 2.772 -7.059) 7.583 4.446 ( 0.000 -0.941 3.036) 3.178 4.563 ( 0.000 -0.819 -2.881) 2.995 4.997 ( 0.000 -3.203 3.058) 4.428 5.126 ( 0.000 -4.713 -3.105) 5.644 5.650 ( 0.000 -8.791 -0.409) 8.800 5.651 ( 0.000 -8.156 -1.055) 8.224 6.414 ( 0.000 4.210 0.915) 4.308 6.464 ( 0.000 5.860 -1.561) 6.064 6.803 ( 0.000 3.674 1.313) 3.901 6.860 ( 0.000 6.223 -1.791) 6.475 8.424 ( 0.000 -6.097 5.528) 8.230 8.440 ( 0.000 14.302 0.213) 14.303 8.475 ( 0.000 1.747 1.956) 2.623 8.714 ( 0.000 -21.260 -5.834) 22.045 10.236 ( 0.000 21.929 1.209) 21.962 10.293 ( 0.000 25.757 -1.768) 25.818 10.677 ( 0.000 -7.855 0.535) 7.873 10.688 ( 0.000 -7.799 -0.048) 7.799 11.129 ( 0.000 12.664 0.500) 12.674 11.145 ( 0.000 13.995 -0.346) 13.999 12.373 ( 0.000 -27.317 5.757) 27.917 12.465 ( 0.000 -20.367 0.428) 20.371 13.755 ( 0.000 -4.763 10.225) 11.280 14.230 ( 0.000 -8.864 -12.350) 15.201 14.718 ( 0.000 11.739 0.992) 11.780 14.811 ( 0.000 11.906 -3.786) 12.493 14.932 ( 0.000 -1.503 0.016) 1.503 14.934 ( 0.000 -0.563 -0.049) 0.565 14.990 ( 0.000 -4.971 1.099) 5.091 15.083 ( 0.000 3.379 -5.499) 6.454 16.122 ( 0.000 -4.480 3.885) 5.930 16.209 ( 0.000 -5.467 -0.004) 5.467 16.844 ( 0.000 -5.806 -0.736) 5.853 16.872 ( 0.000 -3.465 -2.839) 4.479 21.629 ( 0.000 1.315 2.314) 2.662 21.739 ( 0.000 0.103 -3.683) 3.684 22.141 ( 0.000 8.052 0.901) 8.102 22.192 ( 0.000 7.001 -1.590) 7.179 22.531 ( 0.000 -5.834 4.000) 7.074 22.587 ( 0.000 -5.977 1.055) 6.069 23.270 ( 0.000 -1.054 0.790) 1.317 23.326 ( 0.000 1.281 -2.385) 2.708 105.086 ( 0.000 0.401 1.760) 1.805 105.135 ( 0.000 -0.637 0.107) 0.646 105.402 ( 0.000 -1.629 3.006) 3.419 105.491 ( 0.000 -3.520 -1.900) 4.000 ======================= Grid point 141 (50/75) ======================= q-point: ( 0.20 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 0.707 1.916 10.540) 10.736 1.000 ( 0.890 6.447 9.262) 11.320 1.075 ( -0.812 1.347 8.118) 8.269 1.135 ( -7.702 0.943 -2.275) 8.086 1.325 ( 1.123 -1.478 -7.097) 7.336 1.364 ( 0.191 -0.965 -3.676) 3.806 1.377 ( 0.475 0.564 -6.196) 6.240 1.427 ( 1.318 1.323 -5.463) 5.773 1.788 ( 1.233 0.382 5.354) 5.507 1.843 ( 1.816 0.324 3.316) 3.795 1.993 ( 6.369 0.888 17.489) 18.634 2.367 ( -0.510 29.017 0.655) 29.029 2.380 ( 0.042 36.048 -0.729) 36.056 2.462 ( -3.368 5.350 -5.259) 8.223 4.443 ( -0.077 -0.970 1.841) 2.082 4.547 ( -1.687 -1.058 -3.176) 3.749 5.005 ( 0.863 -3.142 2.461) 4.083 5.106 ( -1.844 -4.288 -2.439) 5.267 5.620 ( -0.980 -7.935 0.680) 8.024 5.669 ( -0.043 -8.892 -1.598) 9.034 6.417 ( 0.321 4.245 0.680) 4.311 6.457 ( -0.650 5.556 -1.312) 5.746 6.808 ( 0.504 3.897 1.078) 4.075 6.854 ( -0.614 5.896 -1.352) 6.080 8.440 ( 0.432 11.253 0.849) 11.293 8.444 ( 0.554 10.704 0.866) 10.753 8.500 ( 3.470 -12.505 5.294) 14.016 8.717 ( -0.091 -21.566 -4.243) 21.980 10.244 ( 0.925 22.483 1.301) 22.540 10.298 ( 0.370 26.133 -1.370) 26.171 10.675 ( -0.114 -8.100 0.502) 8.116 10.686 ( -0.239 -7.887 -0.028) 7.891 11.120 ( -0.753 11.588 0.545) 11.626 11.139 ( -0.588 13.380 -0.437) 13.400 12.153 ( -15.775 -18.021 7.171) 25.001 12.311 ( -13.896 -16.730 -1.270) 21.785 13.999 ( 19.327 -11.299 6.445) 23.297 14.342 ( 8.941 -12.320 -9.181) 17.777 14.715 ( -0.164 11.253 0.633) 11.272 14.807 ( -0.542 10.676 -4.096) 11.447 14.931 ( 0.023 -2.982 0.227) 2.991 14.938 ( 0.273 -1.228 -0.100) 1.262 14.994 ( 0.356 -2.545 0.795) 2.690 15.073 ( -1.090 4.585 -4.863) 6.772 16.119 ( -0.014 -4.727 3.517) 5.892 16.202 ( -0.849 -5.586 -0.225) 5.655 16.838 ( -0.446 -5.272 -0.699) 5.337 16.864 ( -0.812 -3.461 -2.601) 4.405 21.684 ( 5.047 0.365 0.944) 5.148 21.769 ( 2.658 -0.428 -3.497) 4.414 22.146 ( 0.546 7.990 0.670) 8.036 22.187 ( -0.445 7.122 -1.339) 7.261 22.509 ( -1.980 -5.521 3.910) 7.049 22.558 ( -2.782 -5.682 1.297) 6.458 23.275 ( 0.518 -0.872 0.522) 1.141 23.320 ( -0.560 1.004 -2.022) 2.326 105.093 ( 0.614 0.360 1.529) 1.686 105.133 ( -0.248 -0.509 0.157) 0.588 105.401 ( -0.004 -1.666 2.793) 3.252 105.470 ( -1.894 -3.071 -0.921) 3.724 ======================= Grid point 142 (51/75) ======================= q-point: ( 0.40 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 3.615 2.358 6.407) 7.725 0.978 ( -5.657 1.701 3.006) 6.628 1.035 ( 0.426 5.566 7.640) 9.463 1.057 ( -1.279 3.146 8.042) 8.730 1.343 ( 0.878 -0.999 -7.239) 7.360 1.359 ( -0.692 -0.929 -6.864) 6.961 1.398 ( 1.643 0.387 -4.344) 4.660 1.429 ( -1.119 0.649 -5.419) 5.571 1.824 ( 2.100 0.795 7.058) 7.407 1.854 ( -0.680 0.918 6.182) 6.286 2.158 ( 9.546 -0.818 9.364) 13.397 2.320 ( -5.982 4.404 3.390) 8.165 2.382 ( 0.222 35.890 -0.992) 35.904 2.395 ( -1.794 29.946 -2.255) 30.085 4.455 ( 1.556 -1.118 -0.845) 2.094 4.500 ( -2.812 -1.260 -2.899) 4.231 5.029 ( 1.614 -3.166 1.019) 3.696 5.065 ( -2.091 -3.551 -0.777) 4.194 5.621 ( 1.014 -8.049 0.546) 8.131 5.650 ( -1.619 -8.593 -0.795) 8.780 6.426 ( 0.677 4.447 0.069) 4.499 6.442 ( -0.870 4.934 -0.685) 5.057 6.822 ( 0.817 4.451 0.453) 4.548 6.838 ( -0.886 5.178 -0.428) 5.271 8.444 ( 0.202 14.128 -0.036) 14.129 8.448 ( -0.107 13.693 -0.103) 13.694 8.598 ( 5.706 -19.803 4.635) 21.123 8.689 ( -3.144 -21.498 0.174) 21.727 10.270 ( 1.610 24.215 1.215) 24.299 10.296 ( -0.780 26.070 0.059) 26.082 10.674 ( 0.106 -8.455 0.293) 8.460 10.680 ( -0.372 -8.197 0.048) 8.206 11.110 ( 0.028 10.182 0.075) 10.182 11.123 ( -1.006 11.535 -0.516) 11.590 11.954 ( -2.930 -10.027 3.666) 11.071 12.043 ( -11.123 -10.928 -0.964) 15.623 14.333 ( 13.034 -16.097 2.345) 20.845 14.457 ( 0.594 -15.977 -2.668) 16.209 14.727 ( 1.974 9.847 -1.741) 10.193 14.779 ( -2.472 8.224 -4.044) 9.492 14.936 ( 0.441 -4.943 0.172) 4.966 14.942 ( 0.015 -4.004 -0.070) 4.005 15.007 ( 1.162 3.525 -0.189) 3.717 15.041 ( -2.076 6.627 -2.554) 7.399 16.133 ( 1.598 -5.275 1.867) 5.819 16.172 ( -2.092 -5.672 0.133) 6.047 16.834 ( 0.194 -4.251 -1.054) 4.384 16.846 ( -0.926 -3.613 -1.897) 4.185 21.784 ( 4.098 -1.187 -1.393) 4.488 21.814 ( 1.036 -1.398 -2.895) 3.378 22.160 ( 0.855 7.803 0.049) 7.850 22.176 ( -0.718 7.456 -0.710) 7.524 22.476 ( -0.728 -4.972 3.377) 6.054 22.498 ( -2.757 -5.075 2.170) 6.170 23.289 ( 0.842 -0.363 -0.201) 0.938 23.306 ( -0.865 0.345 -1.158) 1.486 105.108 ( 0.907 0.179 0.971) 1.341 105.124 ( -0.674 -0.172 0.422) 0.814 105.407 ( 0.687 -1.844 2.118) 2.891 105.431 ( -1.809 -2.310 0.842) 3.053 ======================= Grid point 145 (52/75) ======================= q-point: ( 0.00 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 0.000 2.651 9.833) 10.184 1.056 ( 0.000 0.596 5.794) 5.825 1.113 ( 0.000 1.523 6.263) 6.446 1.239 ( 0.000 -2.226 -2.935) 3.684 1.245 ( 0.000 -0.379 -6.455) 6.466 1.351 ( 0.000 -0.537 -1.198) 1.313 1.359 ( 0.000 -1.683 -4.176) 4.502 1.422 ( 0.000 0.273 -4.800) 4.808 1.790 ( 0.000 0.567 2.804) 2.861 1.810 ( 0.000 0.267 2.194) 2.210 2.001 ( 0.000 4.266 18.767) 19.246 2.439 ( 0.000 -2.448 -2.550) 3.535 3.206 ( 0.000 41.433 -1.037) 41.446 3.208 ( 0.000 41.270 -1.720) 41.306 4.436 ( 0.000 0.420 3.208) 3.236 4.550 ( 0.000 -0.154 -2.668) 2.673 4.908 ( 0.000 -5.379 2.492) 5.928 5.000 ( 0.000 -7.456 -1.809) 7.672 5.430 ( 0.000 -12.511 -0.549) 12.523 5.435 ( 0.000 -12.766 -1.495) 12.853 6.530 ( 0.000 7.246 1.626) 7.426 6.623 ( 0.000 9.655 -2.960) 10.099 6.967 ( 0.000 14.058 2.134) 14.219 7.069 ( 0.000 15.712 -3.349) 16.065 8.047 ( 0.000 -19.960 6.744) 21.069 8.273 ( 0.000 -21.404 -4.613) 21.895 8.829 ( 0.000 23.344 -0.160) 23.345 8.836 ( 0.000 23.291 -0.432) 23.295 10.399 ( 0.000 -19.640 0.986) 19.665 10.418 ( 0.000 -19.073 -0.056) 19.073 10.738 ( 0.000 25.143 2.649) 25.282 10.850 ( 0.000 26.945 -3.334) 27.151 11.491 ( 0.000 22.637 1.478) 22.685 11.532 ( 0.000 22.307 -0.818) 22.322 11.759 ( 0.000 -29.695 9.244) 31.101 11.948 ( 0.000 -28.895 -1.383) 28.928 13.624 ( 0.000 -7.860 8.651) 11.688 14.009 ( 0.000 -13.030 -10.127) 16.503 14.696 ( 0.000 -17.322 0.116) 17.323 14.700 ( 0.000 -17.220 0.329) 17.223 14.926 ( 0.000 2.483 0.309) 2.502 14.941 ( 0.000 6.379 -0.523) 6.400 15.125 ( 0.000 15.579 4.166) 16.126 15.427 ( 0.000 22.409 -13.200) 26.008 15.987 ( 0.000 -8.797 3.678) 9.535 16.050 ( 0.000 -9.830 0.483) 9.842 16.699 ( 0.000 -8.131 -0.035) 8.131 16.786 ( 0.000 -4.979 -4.633) 6.801 21.669 ( 0.000 2.697 1.745) 3.213 21.747 ( 0.000 0.798 -2.548) 2.670 22.351 ( 0.000 11.107 0.534) 11.120 22.358 ( 0.000 2.410 2.153) 3.232 22.384 ( 0.000 -1.858 1.315) 2.277 22.427 ( 0.000 -8.515 0.890) 8.562 23.236 ( 0.000 -2.405 1.717) 2.955 23.342 ( 0.000 -0.079 -4.283) 4.284 105.100 ( 0.000 0.930 1.312) 1.608 105.123 ( 0.000 -0.431 0.526) 0.680 105.358 ( 0.000 -2.641 2.819) 3.863 105.410 ( 0.000 -4.150 0.485) 4.178 ======================= Grid point 146 (53/75) ======================= q-point: ( 0.20 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 1.765 3.415 8.365) 9.206 1.055 ( -0.394 0.462 5.398) 5.432 1.108 ( -0.383 1.406 5.775) 5.956 1.175 ( -4.084 2.784 -1.193) 5.085 1.272 ( 1.152 -3.056 -5.382) 6.296 1.339 ( -0.819 -1.615 -3.833) 4.239 1.367 ( 1.023 -1.351 -3.323) 3.730 1.446 ( 1.048 0.364 -5.097) 5.216 1.804 ( 1.834 1.042 4.585) 5.047 1.855 ( 3.236 0.603 2.260) 3.993 2.025 ( 2.949 2.411 16.849) 17.274 2.399 ( -4.079 -2.678 -1.090) 5.000 3.206 ( 0.013 41.429 -1.057) 41.442 3.208 ( -0.001 41.323 -1.582) 41.353 4.432 ( -0.168 0.395 2.087) 2.131 4.530 ( -1.984 -0.263 -2.758) 3.408 4.918 ( 0.920 -5.373 2.131) 5.853 4.990 ( -0.942 -6.924 -1.336) 7.114 5.412 ( -0.768 -12.200 -0.207) 12.226 5.442 ( -0.190 -13.109 -1.577) 13.205 6.535 ( 0.580 7.466 1.224) 7.588 6.610 ( -1.248 9.409 -2.421) 9.795 6.975 ( 0.791 13.993 1.590) 14.105 7.056 ( -1.279 15.308 -2.674) 15.592 8.083 ( 3.491 -20.348 6.089) 21.524 8.271 ( -0.501 -21.674 -3.340) 21.935 8.830 ( 0.112 23.440 -0.090) 23.440 8.837 ( 0.080 23.475 -0.434) 23.479 10.392 ( -0.566 -20.014 1.015) 20.048 10.409 ( -0.773 -19.362 0.049) 19.378 10.759 ( 2.124 25.270 2.748) 25.507 10.867 ( 1.476 28.219 -2.827) 28.398 11.387 ( -8.038 6.973 4.061) 11.390 11.491 ( -4.539 17.985 -1.893) 18.645 11.770 ( 0.847 -10.554 5.287) 11.835 11.897 ( -4.221 -19.890 -1.165) 20.366 13.751 ( 11.202 -12.817 6.656) 18.277 14.051 ( 3.364 -16.185 -7.992) 18.361 14.669 ( -2.178 -16.375 0.822) 16.540 14.684 ( -1.519 -16.848 -0.168) 16.917 14.949 ( 2.317 3.164 0.862) 4.016 14.996 ( 5.038 6.000 -1.513) 7.979 15.113 ( -1.129 15.558 3.700) 16.032 15.388 ( -4.005 20.785 -11.713) 24.192 15.982 ( -0.224 -8.620 3.281) 9.226 16.043 ( -0.852 -9.696 0.284) 9.737 16.705 ( 0.623 -7.600 -0.321) 7.632 16.776 ( -0.968 -5.137 -4.124) 6.659 21.703 ( 3.180 1.681 0.967) 3.725 21.765 ( 1.599 0.246 -2.375) 2.874 22.347 ( -0.489 1.966 2.037) 2.873 22.358 ( 0.003 6.495 1.474) 6.660 22.374 ( -0.767 2.062 0.647) 2.293 22.409 ( -1.623 -6.119 0.855) 6.388 23.243 ( 0.779 -2.430 1.221) 2.829 23.329 ( -1.272 -0.522 -3.601) 3.855 105.105 ( 0.516 0.907 1.206) 1.595 105.124 ( 0.098 -0.228 0.567) 0.619 105.356 ( -0.129 -2.719 2.654) 3.802 105.397 ( -1.179 -3.858 0.825) 4.118 ======================= Grid point 147 (54/75) ======================= q-point: ( 0.40 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 3.506 4.126 5.251) 7.542 1.021 ( -3.359 2.232 3.429) 5.294 1.105 ( 0.140 1.987 5.323) 5.684 1.118 ( -1.465 3.312 4.249) 5.583 1.294 ( 1.237 -3.143 -5.430) 6.395 1.319 ( -1.227 -2.670 -5.554) 6.283 1.400 ( 2.195 -0.375 -3.555) 4.194 1.440 ( -1.518 0.153 -4.991) 5.219 1.852 ( 2.636 1.848 6.496) 7.250 1.886 ( -0.412 2.165 5.643) 6.058 2.133 ( 7.709 -1.606 9.212) 12.119 2.286 ( -7.371 -2.856 2.918) 8.426 3.206 ( 0.056 41.431 -1.125) 41.446 3.208 ( -0.048 41.401 -1.316) 41.422 4.441 ( 1.273 0.182 -0.342) 1.331 4.482 ( -2.691 -0.187 -2.252) 3.514 4.941 ( 1.382 -5.485 1.150) 5.772 4.968 ( -1.337 -5.996 -0.159) 6.145 5.409 ( 0.520 -12.433 -0.331) 12.448 5.427 ( -1.093 -12.958 -1.129) 13.053 6.553 ( 1.210 8.040 0.168) 8.132 6.581 ( -1.608 8.777 -1.188) 9.001 6.996 ( 1.361 14.059 0.324) 14.128 7.026 ( -1.647 14.547 -1.208) 14.689 8.166 ( 4.580 -21.251 3.845) 22.077 8.240 ( -2.819 -21.860 0.114) 22.041 8.833 ( 0.241 23.652 -0.102) 23.653 8.837 ( -0.111 23.700 -0.287) 23.702 10.385 ( -0.038 -20.509 0.820) 20.525 10.393 ( -0.785 -20.150 0.364) 20.168 10.817 ( 3.670 26.833 2.685) 27.216 10.876 ( -1.488 29.894 0.264) 29.933 11.288 ( -0.305 0.082 0.927) 0.980 11.369 ( -6.969 6.426 -2.732) 9.865 11.789 ( 1.244 1.121 1.991) 2.601 11.825 ( -2.756 -3.592 0.164) 4.530 13.970 ( 9.663 -19.172 2.389) 21.603 14.082 ( -1.545 -20.332 -3.009) 20.612 14.638 ( -0.550 -15.752 0.574) 15.772 14.651 ( -1.593 -16.176 -0.154) 16.255 15.006 ( 3.280 5.228 2.046) 6.502 15.062 ( -1.750 5.517 2.829) 6.442 15.136 ( 6.606 16.359 -4.020) 18.095 15.278 ( -7.060 17.280 -8.092) 20.346 15.989 ( 1.040 -8.566 1.867) 8.829 16.017 ( -1.660 -9.171 0.559) 9.337 16.724 ( 1.285 -6.530 -1.321) 6.785 16.752 ( -1.475 -5.642 -2.820) 6.478 21.768 ( 2.733 -0.131 -0.574) 2.795 21.790 ( 0.439 -0.630 -1.791) 1.949 22.337 ( -0.167 -5.838 2.911) 6.526 22.348 ( -1.094 -2.609 1.917) 3.418 22.368 ( 0.263 10.032 0.154) 10.037 22.380 ( -1.030 5.058 0.274) 5.169 23.265 ( 1.491 -2.228 -0.137) 2.684 23.298 ( -1.789 -1.483 -1.960) 3.040 105.116 ( 0.571 0.727 0.958) 1.331 105.124 ( -0.167 0.271 0.711) 0.779 105.357 ( 0.354 -2.953 2.199) 3.699 105.372 ( -1.172 -3.339 1.534) 3.857 ======================= Grid point 150 (55/75) ======================= q-point: ( 0.00 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 0.000 2.853 6.957) 7.519 1.053 ( 0.000 -0.863 4.133) 4.222 1.126 ( 0.000 0.299 2.086) 2.107 1.199 ( 0.000 -1.746 -2.896) 3.382 1.251 ( 0.000 0.863 -3.220) 3.334 1.315 ( 0.000 -2.288 -2.367) 3.292 1.347 ( 0.000 0.183 -0.542) 0.572 1.417 ( 0.000 -0.788 -3.459) 3.548 1.801 ( 0.000 0.562 2.355) 2.421 1.815 ( 0.000 0.192 1.868) 1.878 2.098 ( 0.000 5.222 14.967) 15.852 2.379 ( 0.000 -3.489 1.372) 3.749 3.916 ( 0.000 28.105 -0.935) 28.121 3.923 ( 0.000 28.740 -1.833) 28.798 4.477 ( 0.000 3.819 2.387) 4.503 4.561 ( 0.000 0.977 -2.066) 2.285 4.795 ( 0.000 -5.372 1.570) 5.596 4.838 ( 0.000 -8.498 -0.819) 8.537 5.163 ( 0.000 -13.803 -1.324) 13.867 5.174 ( 0.000 -12.505 -1.185) 12.561 6.701 ( 0.000 9.718 2.355) 10.000 6.836 ( 0.000 11.141 -4.386) 11.973 7.406 ( 0.000 29.861 2.735) 29.986 7.523 ( 0.000 29.065 -3.224) 29.243 7.674 ( 0.000 -15.907 5.741) 16.911 7.874 ( 0.000 -18.257 -4.181) 18.730 9.339 ( 0.000 26.208 -0.161) 26.209 9.345 ( 0.000 24.761 -0.602) 24.768 9.872 ( 0.000 -30.335 1.914) 30.396 9.905 ( 0.000 -31.202 -0.106) 31.202 11.029 ( 0.000 -16.492 5.386) 17.350 11.185 ( 0.000 -12.718 -3.322) 13.145 11.333 ( 0.000 9.967 4.946) 11.127 11.486 ( 0.000 2.996 -2.977) 4.224 12.017 ( 0.000 27.004 2.714) 27.140 12.078 ( 0.000 27.441 -1.018) 27.460 13.471 ( 0.000 -6.200 5.989) 8.620 13.731 ( 0.000 -13.667 -6.756) 15.245 14.280 ( 0.000 -23.526 0.060) 23.526 14.281 ( 0.000 -23.727 0.299) 23.729 14.992 ( 0.000 4.372 1.209) 4.536 15.038 ( 0.000 4.613 -0.971) 4.714 15.462 ( 0.000 13.553 6.806) 15.166 15.753 ( 0.000 -6.600 -0.633) 6.631 15.867 ( 0.000 -5.308 -0.628) 5.345 15.886 ( 0.000 15.353 -9.458) 18.033 16.521 ( 0.000 -9.877 0.823) 9.911 16.669 ( 0.000 -7.007 -6.435) 9.513 21.738 ( 0.000 4.200 1.211) 4.371 21.778 ( 0.000 2.467 -1.042) 2.678 22.179 ( 0.000 -9.651 2.940) 10.089 22.209 ( 0.000 -10.625 1.222) 10.695 22.568 ( 0.000 9.616 1.032) 9.671 22.611 ( 0.000 11.924 -1.143) 11.978 23.176 ( 0.000 -3.244 2.967) 4.396 23.310 ( 0.000 -3.231 -4.162) 5.269 105.122 ( 0.000 0.455 1.004) 1.102 105.123 ( 0.000 1.306 0.961) 1.621 105.303 ( 0.000 -2.629 2.623) 3.714 105.333 ( 0.000 -3.382 1.513) 3.705 ======================= Grid point 151 (56/75) ======================= q-point: ( 0.20 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 2.925 3.394 5.893) 7.403 1.054 ( 0.150 -0.325 3.770) 3.787 1.129 ( 0.244 0.806 2.813) 2.937 1.204 ( 0.329 -1.970 -2.105) 2.902 1.245 ( -0.791 2.423 -3.738) 4.524 1.302 ( -1.877 -1.782 -3.041) 3.993 1.340 ( 1.189 -1.066 -0.627) 1.715 1.439 ( 0.879 -1.049 -4.083) 4.307 1.825 ( 2.673 1.070 3.753) 4.730 1.862 ( 4.300 0.081 2.178) 4.821 2.088 ( -0.860 3.758 13.996) 14.517 2.335 ( -4.434 -3.642 2.019) 6.083 3.916 ( 0.044 28.123 -0.939) 28.138 3.923 ( -0.044 28.649 -1.673) 28.698 4.472 ( -0.284 3.722 1.461) 4.009 4.544 ( -1.724 1.399 -2.149) 3.090 4.800 ( 0.648 -5.927 1.652) 6.187 4.840 ( 0.072 -7.692 -0.372) 7.701 5.154 ( -0.646 -13.276 -1.038) 13.333 5.170 ( -0.478 -13.174 -1.480) 13.266 6.713 ( 1.231 10.174 1.835) 10.411 6.824 ( -1.282 11.580 -3.638) 12.206 7.389 ( -1.125 24.346 2.002) 24.454 7.488 ( -3.178 25.858 -3.082) 26.234 7.719 ( 4.070 -12.297 5.272) 13.985 7.882 ( 0.315 -14.856 -2.866) 15.133 9.345 ( 0.637 26.821 -0.043) 26.828 9.354 ( 0.734 25.871 -0.592) 25.889 9.857 ( -1.273 -31.297 1.786) 31.374 9.888 ( -1.577 -31.873 -0.094) 31.912 11.004 ( -1.795 -18.158 4.908) 18.895 11.119 ( -4.890 -15.904 -0.698) 16.653 11.392 ( 4.228 17.468 1.856) 18.068 11.499 ( 0.803 11.444 -2.900) 11.833 12.032 ( 1.333 23.018 2.084) 23.151 12.077 ( -0.117 24.606 -0.751) 24.618 13.515 ( 4.160 -9.459 4.778) 11.384 13.723 ( -0.947 -15.388 -5.491) 16.365 14.265 ( -1.068 -22.913 0.480) 22.943 14.275 ( -0.788 -23.221 -0.126) 23.235 15.024 ( 3.180 4.701 1.780) 5.948 15.083 ( 3.947 4.410 -0.768) 5.968 15.453 ( -0.557 12.980 5.423) 14.078 15.709 ( -4.653 -1.298 -2.828) 5.597 15.857 ( -0.309 0.241 -1.705) 1.749 15.886 ( -0.273 5.568 -5.073) 7.538 16.534 ( 1.346 -9.662 0.169) 9.757 16.654 ( -1.488 -7.356 -5.715) 9.433 21.755 ( 1.581 3.520 0.847) 3.951 21.787 ( 0.795 2.149 -0.946) 2.479 22.172 ( -0.554 -9.364 2.783) 9.784 22.198 ( -1.055 -10.183 1.333) 10.324 22.580 ( 1.198 10.333 1.012) 10.451 22.617 ( 0.485 12.467 -0.808) 12.503 23.177 ( 0.201 -4.031 2.281) 4.636 23.287 ( -2.223 -3.781 -3.548) 5.642 105.127 ( 0.504 0.851 1.049) 1.442 105.129 ( 0.564 1.230 0.965) 1.662 105.299 ( -0.372 -2.816 2.485) 3.775 105.324 ( -0.912 -3.354 1.569) 3.813 ======================= Grid point 152 (57/75) ======================= q-point: ( 0.40 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 2.793 3.659 3.968) 6.077 1.056 ( -0.156 1.378 3.456) 3.724 1.139 ( 1.227 1.229 3.337) 3.762 1.184 ( -2.709 1.954 1.706) 3.751 1.242 ( 1.044 -0.486 -4.730) 4.869 1.269 ( -1.519 -1.659 -4.291) 4.845 1.382 ( 2.712 -1.462 -2.712) 4.104 1.430 ( -1.791 -1.260 -4.230) 4.763 1.894 ( 3.830 2.338 5.976) 7.473 1.935 ( 1.067 2.609 4.583) 5.381 2.097 ( 3.567 -1.738 9.211) 10.029 2.218 ( -7.154 -3.818 3.961) 9.025 3.918 ( 0.145 28.217 -1.029) 28.237 3.921 ( -0.145 28.429 -1.315) 28.460 4.475 ( 0.771 3.273 -0.380) 3.384 4.504 ( -2.057 2.348 -1.767) 3.588 4.818 ( 1.080 -6.390 1.416) 6.633 4.836 ( -0.587 -6.749 0.574) 6.799 5.147 ( 0.083 -13.287 -1.127) 13.335 5.157 ( -0.790 -13.434 -1.452) 13.535 6.746 ( 2.111 11.210 0.359) 11.412 6.789 ( -2.177 11.907 -1.733) 12.228 7.384 ( 0.893 19.878 0.075) 19.898 7.423 ( -3.029 20.949 -1.905) 21.252 7.805 ( 4.216 -9.594 3.342) 10.999 7.867 ( -2.029 -10.839 0.213) 11.029 9.360 ( 0.701 28.130 -0.002) 28.139 9.365 ( 0.223 27.922 -0.320) 27.924 9.839 ( -0.210 -33.139 1.085) 33.158 9.854 ( -1.618 -33.208 0.208) 33.248 10.990 ( 0.703 -19.655 3.347) 19.950 11.033 ( -3.619 -19.204 1.335) 19.587 11.463 ( 2.904 26.275 -0.659) 26.443 11.500 ( -0.865 23.921 -2.222) 24.039 12.058 ( 1.114 18.297 0.891) 18.353 12.072 ( -0.453 19.473 -0.080) 19.478 13.608 ( 4.894 -15.247 1.652) 16.099 13.687 ( -2.976 -17.481 -2.236) 17.873 14.250 ( -0.243 -22.018 0.300) 22.021 14.257 ( -0.819 -22.316 -0.098) 22.332 15.099 ( 3.950 5.125 2.673) 7.001 15.141 ( 0.590 4.567 1.444) 4.826 15.472 ( 3.600 10.680 0.490) 11.281 15.587 ( -7.161 5.993 -3.460) 9.958 15.861 ( 0.576 0.166 -1.205) 1.346 15.875 ( -0.775 1.147 -2.235) 2.629 16.570 ( 2.239 -9.060 -1.595) 9.468 16.616 ( -2.328 -8.188 -3.849) 9.342 21.787 ( 1.383 2.239 0.068) 2.633 21.799 ( 0.178 1.731 -0.604) 1.842 22.164 ( -0.026 -8.978 2.332) 9.276 22.175 ( -1.059 -9.316 1.733) 9.535 22.606 ( 1.271 12.000 0.760) 12.091 22.622 ( -0.208 13.008 0.026) 13.010 23.192 ( 1.512 -5.200 0.399) 5.430 23.235 ( -2.792 -4.924 -1.867) 5.960 105.138 ( 0.429 1.259 1.093) 1.721 105.139 ( 0.316 1.473 1.029) 1.825 105.294 ( 0.050 -3.212 2.130) 3.854 105.304 ( -0.927 -3.355 1.763) 3.902 ======================= Grid point 155 (58/75) ======================= q-point: ( 0.00 0.44 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 0.000 2.123 4.721) 5.177 1.025 ( 0.000 -1.692 3.757) 4.121 1.140 ( 0.000 1.140 -0.855) 1.425 1.168 ( 0.000 -1.485 -2.566) 2.965 1.267 ( 0.000 0.580 -1.376) 1.494 1.280 ( 0.000 -1.034 -0.938) 1.396 1.361 ( 0.000 1.274 -0.945) 1.586 1.392 ( 0.000 -1.575 -2.173) 2.684 1.811 ( 0.000 0.394 1.988) 2.026 1.816 ( 0.000 -0.107 1.803) 1.806 2.203 ( 0.000 5.130 10.681) 11.849 2.300 ( 0.000 -4.410 6.038) 7.477 4.331 ( 0.000 14.294 -0.006) 14.294 4.359 ( 0.000 15.586 -1.989) 15.713 4.532 ( 0.000 -5.709 0.264) 5.715 4.557 ( 0.000 -0.539 -1.129) 1.251 4.695 ( 0.000 -1.603 0.551) 1.695 4.744 ( 0.000 0.567 -1.242) 1.365 4.915 ( 0.000 -9.019 -0.182) 9.021 4.949 ( 0.000 -9.178 -1.296) 9.269 6.909 ( 0.000 10.331 2.136) 10.549 7.016 ( 0.000 3.502 -3.077) 4.662 7.420 ( 0.000 -4.768 3.144) 5.712 7.547 ( 0.000 -13.616 -3.097) 13.964 8.124 ( 0.000 39.036 2.688) 39.128 8.232 ( 0.000 36.949 -2.907) 37.063 9.050 ( 0.000 -37.694 3.300) 37.838 9.142 ( 0.000 -38.279 -1.429) 38.306 9.920 ( 0.000 26.490 1.525) 26.534 9.989 ( 0.000 27.137 -1.905) 27.203 10.529 ( 0.000 -25.163 4.031) 25.484 10.649 ( 0.000 -29.296 -2.161) 29.376 11.640 ( 0.000 11.725 1.999) 11.895 11.703 ( 0.000 6.147 -1.449) 6.316 12.493 ( 0.000 16.955 2.158) 17.092 12.539 ( 0.000 13.959 -0.662) 13.974 13.458 ( 0.000 7.448 1.876) 7.681 13.548 ( 0.000 -0.681 -2.240) 2.342 13.794 ( 0.000 -23.073 0.226) 23.074 13.801 ( 0.000 -22.085 -0.101) 22.086 15.094 ( 0.000 4.965 1.035) 5.072 15.124 ( 0.000 2.739 -0.424) 2.772 15.513 ( 0.000 -2.916 5.050) 5.831 15.563 ( 0.000 -7.923 2.678) 8.363 16.000 ( 0.000 14.446 0.625) 14.460 16.214 ( 0.000 10.464 -9.474) 14.116 16.305 ( 0.000 -8.163 0.286) 8.168 16.494 ( 0.000 -10.657 -8.220) 13.459 21.836 ( 0.000 5.346 1.126) 5.463 21.850 ( 0.000 4.422 0.339) 4.435 22.003 ( 0.000 -7.180 1.783) 7.398 22.016 ( 0.000 -7.944 1.069) 8.015 22.737 ( 0.000 6.645 0.779) 6.691 22.784 ( 0.000 3.537 -1.715) 3.931 23.138 ( 0.000 0.842 2.592) 2.725 23.218 ( 0.000 -5.509 -1.685) 5.761 105.138 ( 0.000 0.892 1.218) 1.510 105.144 ( 0.000 0.531 0.966) 1.103 105.264 ( 0.000 -0.855 2.309) 2.463 105.278 ( 0.000 -2.006 1.832) 2.716 ======================= Grid point 156 (59/75) ======================= q-point: ( 0.20 0.44 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 3.147 1.820 4.013) 5.415 1.045 ( 1.779 -0.685 3.235) 3.755 1.144 ( 0.146 0.801 -0.074) 0.817 1.166 ( -0.155 -1.462 -1.939) 2.433 1.273 ( 0.069 0.160 -1.910) 1.918 1.284 ( 1.042 -0.521 -2.058) 2.365 1.349 ( -0.844 2.416 -0.753) 2.667 1.404 ( 0.316 -2.450 -2.788) 3.725 1.845 ( 3.578 0.845 3.164) 4.850 1.858 ( 4.279 -0.445 2.655) 5.055 2.170 ( -3.384 4.284 10.049) 11.436 2.256 ( -4.425 -4.188 5.910) 8.489 4.332 ( 0.076 14.287 -0.031) 14.288 4.355 ( -0.404 15.289 -1.631) 15.382 4.526 ( -0.477 -4.473 -0.125) 4.500 4.548 ( -0.878 -1.675 -1.283) 2.285 4.704 ( 1.028 -0.277 0.858) 1.367 4.753 ( 0.674 0.709 -0.978) 1.383 4.905 ( -0.821 -9.747 -0.374) 9.788 4.938 ( -1.119 -9.560 -1.391) 9.725 6.933 ( 2.471 11.119 1.785) 11.529 7.033 ( 1.455 6.043 -3.131) 6.960 7.375 ( -3.877 -6.888 2.907) 8.422 7.489 ( -5.299 -13.460 -2.835) 14.741 8.162 ( 3.417 38.742 2.476) 38.972 8.252 ( 1.547 37.265 -2.142) 37.359 9.052 ( 0.225 -38.991 2.841) 39.095 9.129 ( -1.319 -39.190 -1.101) 39.228 9.924 ( 0.434 27.316 1.310) 27.351 9.982 ( -0.719 28.105 -1.551) 28.157 10.513 ( -1.146 -25.637 3.346) 25.880 10.611 ( -3.395 -28.443 -1.622) 28.691 11.735 ( 8.969 12.813 1.662) 15.728 11.793 ( 8.486 8.182 -1.570) 11.892 12.434 ( -5.794 13.855 1.986) 15.148 12.482 ( -5.781 11.049 -0.869) 12.500 13.463 ( 0.521 6.967 1.446) 7.135 13.534 ( -1.337 0.512 -1.806) 2.305 13.794 ( -0.001 -22.616 0.191) 22.617 13.800 ( -0.090 -22.008 -0.127) 22.009 15.135 ( 4.015 5.635 1.557) 7.092 15.172 ( 4.485 3.082 -0.143) 5.444 15.489 ( -2.345 -3.398 4.743) 6.288 15.541 ( -2.259 -8.211 2.418) 8.852 16.015 ( 1.607 14.701 -0.187) 14.790 16.192 ( -2.326 13.885 -9.153) 16.793 16.313 ( 1.112 -11.348 0.303) 11.406 16.471 ( -2.276 -11.103 -7.333) 13.499 21.845 ( 0.786 5.222 0.991) 5.373 21.856 ( 0.553 4.536 0.340) 4.583 22.000 ( -0.335 -7.285 1.693) 7.487 22.011 ( -0.510 -7.890 1.073) 7.979 22.766 ( 2.871 7.479 0.899) 8.062 22.812 ( 2.726 4.891 -1.552) 5.810 23.110 ( -2.622 -0.828 2.359) 3.623 23.183 ( -3.395 -6.048 -1.535) 7.104 105.148 ( 0.964 1.101 1.292) 1.953 105.154 ( 0.985 0.758 1.027) 1.612 105.254 ( -0.941 -1.144 2.206) 2.657 105.267 ( -1.063 -2.116 1.761) 2.951 ======================= Grid point 157 (60/75) ======================= q-point: ( 0.40 0.44 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 1.957 1.360 2.540) 3.483 1.087 ( 2.432 1.628 2.265) 3.701 1.137 ( -0.389 -0.822 1.040) 1.382 1.157 ( -1.195 -2.285 0.079) 2.580 1.280 ( 1.122 2.585 -2.532) 3.788 1.306 ( -0.493 3.654 -3.342) 4.976 1.343 ( 1.544 -1.927 -1.766) 3.036 1.388 ( -1.969 -2.943 -3.333) 4.863 1.942 ( 5.968 2.326 5.547) 8.474 1.971 ( 6.402 0.155 4.194) 7.655 2.082 ( -4.840 1.049 8.317) 9.680 2.139 ( -7.175 -3.857 5.574) 9.870 4.335 ( 0.351 14.372 -0.253) 14.379 4.345 ( -0.556 14.729 -0.860) 14.765 4.520 ( 0.035 -3.082 -0.803) 3.185 4.529 ( -0.882 -2.488 -1.249) 2.920 4.733 ( 1.682 1.239 0.865) 2.261 4.757 ( -0.552 1.750 0.021) 1.835 4.895 ( 0.104 -11.138 -1.067) 11.189 4.912 ( -1.375 -10.573 -1.490) 10.766 6.997 ( 3.701 13.440 0.553) 13.951 7.048 ( -0.800 13.159 -2.015) 13.336 7.320 ( -0.339 -13.861 1.265) 13.922 7.377 ( -5.401 -14.652 -1.614) 15.699 8.230 ( 3.112 38.719 1.536) 38.874 8.267 ( -0.471 38.354 -0.279) 38.358 9.065 ( 1.214 -40.970 1.495) 41.015 9.096 ( -1.870 -40.838 -0.077) 40.881 9.938 ( 1.066 28.841 0.586) 28.867 9.962 ( -1.279 29.320 -0.551) 29.353 10.506 ( 0.733 -26.612 1.625) 26.672 10.544 ( -3.048 -27.391 -0.259) 27.561 11.934 ( 9.738 18.656 0.859) 21.062 11.972 ( 7.412 17.508 -1.374) 19.062 12.300 ( -5.969 3.180 1.305) 6.888 12.336 ( -8.010 2.607 -0.843) 8.465 13.479 ( 1.075 5.542 0.422) 5.661 13.504 ( -1.533 3.161 -0.774) 3.598 13.795 ( 0.108 -22.029 0.058) 22.029 13.797 ( -0.159 -21.864 -0.086) 21.865 15.228 ( 4.679 7.426 2.470) 9.118 15.259 ( 2.719 6.502 1.258) 7.159 15.442 ( -1.248 -7.319 3.274) 8.115 15.479 ( -3.745 -9.131 1.889) 10.048 16.061 ( 3.100 15.366 -2.597) 15.889 16.130 ( -3.762 15.727 -6.156) 17.303 16.352 ( 2.803 -12.764 -1.942) 13.212 16.414 ( -3.340 -12.094 -4.963) 13.493 21.861 ( 0.685 5.081 0.687) 5.173 21.865 ( 0.240 4.882 0.421) 4.906 21.994 ( -0.080 -7.640 1.457) 7.778 21.999 ( -0.540 -7.839 1.184) 7.946 22.835 ( 3.617 10.207 0.903) 10.866 22.864 ( 1.421 10.129 -0.583) 10.244 23.062 ( -1.035 -6.892 1.104) 7.056 23.102 ( -4.262 -7.980 -0.934) 9.095 105.171 ( 1.156 1.895 1.430) 2.641 105.176 ( 0.840 1.866 1.233) 2.389 105.234 ( -0.749 -2.420 1.912) 3.174 105.242 ( -1.282 -2.683 1.647) 3.399 ======================= Grid point 180 (61/75) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 0.000 0.000 -11.832) 11.832 1.067 ( 0.000 0.000 11.832) 11.832 1.095 ( 0.000 0.000 -11.509) 11.509 1.095 ( 0.000 0.000 11.509) 11.509 1.242 ( 0.000 0.000 -8.156) 8.156 1.242 ( 0.000 0.000 8.156) 8.156 1.331 ( 0.000 0.000 -1.383) 1.383 1.331 ( 0.000 0.000 1.383) 1.383 1.826 ( 0.000 0.000 -1.720) 1.720 1.826 ( 0.000 0.000 1.720) 1.720 1.980 ( 0.000 0.000 -0.161) 0.161 1.980 ( 0.000 0.000 0.161) 0.161 2.284 ( 0.000 0.000 -15.295) 15.295 2.284 ( 0.000 0.000 15.295) 15.295 4.515 ( 0.000 0.000 -3.012) 3.012 4.515 ( 0.000 0.000 3.012) 3.012 5.102 ( 0.000 0.000 -3.875) 3.875 5.102 ( 0.000 0.000 3.875) 3.875 5.732 ( 0.000 0.000 -0.355) 0.355 5.732 ( 0.000 0.000 0.355) 0.355 6.384 ( 0.000 0.000 -0.873) 0.873 6.384 ( 0.000 0.000 0.873) 0.873 6.789 ( 0.000 0.000 -0.657) 0.657 6.789 ( 0.000 0.000 0.657) 0.657 8.301 ( 0.000 0.000 -0.654) 0.654 8.301 ( 0.000 0.000 0.654) 0.654 8.833 ( 0.000 0.000 -8.588) 8.588 8.833 ( 0.000 0.000 8.588) 8.588 9.973 ( 0.000 0.000 -0.223) 0.223 9.973 ( 0.000 0.000 0.223) 0.223 10.758 ( 0.000 0.000 -0.320) 0.320 10.758 ( 0.000 0.000 0.320) 0.320 11.002 ( 0.000 0.000 -0.033) 0.033 11.002 ( 0.000 0.000 0.033) 0.033 12.698 ( 0.000 0.000 -0.048) 0.048 12.698 ( 0.000 0.000 0.048) 0.048 14.051 ( 0.000 0.000 -14.441) 14.441 14.051 ( 0.000 0.000 14.441) 14.441 14.587 ( 0.000 0.000 -0.006) 0.006 14.587 ( 0.000 0.000 0.006) 0.006 14.919 ( 0.000 0.000 -0.297) 0.297 14.919 ( 0.000 0.000 0.297) 0.297 15.084 ( 0.000 0.000 -1.110) 1.110 15.084 ( 0.000 0.000 1.110) 1.110 16.232 ( 0.000 0.000 -2.721) 2.721 16.232 ( 0.000 0.000 2.721) 2.721 16.893 ( 0.000 0.000 -0.102) 0.102 16.893 ( 0.000 0.000 0.102) 0.102 21.670 ( 0.000 0.000 -3.101) 3.101 21.670 ( 0.000 0.000 3.101) 3.101 22.081 ( 0.000 0.000 -1.592) 1.592 22.081 ( 0.000 0.000 1.592) 1.592 22.646 ( 0.000 0.000 -1.461) 1.461 22.646 ( 0.000 0.000 1.461) 1.461 23.292 ( 0.000 0.000 -0.779) 0.779 23.292 ( 0.000 0.000 0.779) 0.779 105.123 ( 0.000 0.000 -1.842) 1.842 105.123 ( 0.000 0.000 1.842) 1.842 105.472 ( 0.000 0.000 -2.614) 2.614 105.472 ( 0.000 0.000 2.614) 2.614 ======================= Grid point 182 (62/75) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -3.676 0.000 -8.619) 9.370 1.023 ( -3.676 0.000 8.619) 9.370 1.104 ( 0.863 0.000 -10.435) 10.470 1.104 ( 0.863 0.000 10.435) 10.470 1.233 ( -0.903 0.000 -7.727) 7.779 1.233 ( -0.903 0.000 7.727) 7.779 1.343 ( 0.792 0.000 -1.158) 1.403 1.343 ( 0.792 0.000 1.158) 1.403 1.854 ( 2.463 0.000 -1.816) 3.060 1.854 ( 2.463 0.000 1.816) 3.060 1.982 ( 0.106 0.000 -0.131) 0.168 1.982 ( 0.106 0.000 0.131) 0.168 2.296 ( 1.069 0.000 -12.791) 12.836 2.296 ( 1.069 0.000 12.791) 12.836 4.499 ( -1.488 0.000 -2.832) 3.199 4.499 ( -1.488 0.000 2.832) 3.199 5.094 ( -0.658 0.000 -2.985) 3.056 5.094 ( -0.658 0.000 2.985) 3.056 5.729 ( -0.302 0.000 -1.639) 1.666 5.729 ( -0.302 0.000 1.639) 1.666 6.384 ( 0.007 0.000 -0.706) 0.706 6.384 ( 0.007 0.000 0.706) 0.706 6.788 ( -0.020 0.000 -0.532) 0.532 6.788 ( -0.020 0.000 0.532) 0.532 8.300 ( -0.050 0.000 -0.528) 0.530 8.300 ( -0.050 0.000 0.528) 0.530 8.871 ( 3.446 0.000 -7.332) 8.102 8.871 ( 3.446 0.000 7.332) 8.102 9.974 ( 0.063 0.000 -0.181) 0.192 9.974 ( 0.063 0.000 0.181) 0.192 10.758 ( -0.029 0.000 -0.259) 0.261 10.758 ( -0.029 0.000 0.259) 0.261 11.002 ( 0.001 0.000 -0.026) 0.026 11.002 ( 0.001 0.000 0.026) 0.026 12.443 ( -20.041 0.000 -3.615) 20.364 12.443 ( -20.041 0.000 3.615) 20.364 14.288 ( 18.722 0.000 -10.319) 21.377 14.288 ( 18.722 0.000 10.319) 21.377 14.587 ( 0.000 0.000 -0.005) 0.005 14.587 ( 0.000 0.000 0.005) 0.005 14.919 ( -0.019 0.000 -0.240) 0.241 14.919 ( -0.019 0.000 0.240) 0.241 15.070 ( -1.561 0.000 -0.803) 1.755 15.070 ( -1.561 0.000 0.803) 1.755 16.226 ( -0.499 0.000 -2.554) 2.603 16.226 ( -0.499 0.000 2.554) 2.603 16.884 ( -0.808 0.000 -0.039) 0.809 16.884 ( -0.808 0.000 0.039) 0.809 21.714 ( 4.025 0.000 -2.386) 4.679 21.714 ( 4.025 0.000 2.386) 4.679 22.081 ( 0.013 0.000 -1.288) 1.288 22.081 ( 0.013 0.000 1.288) 1.288 22.618 ( -2.584 0.000 -1.269) 2.879 22.618 ( -2.584 0.000 1.269) 2.879 23.292 ( -0.012 0.000 -0.631) 0.631 23.292 ( -0.012 0.000 0.631) 0.631 105.123 ( 0.034 0.000 -1.525) 1.526 105.123 ( 0.034 0.000 1.525) 1.526 105.464 ( -0.689 0.000 -2.035) 2.148 105.464 ( -0.689 0.000 2.035) 2.148 ======================= Grid point 184 (63/75) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -1.899 0.000 -3.015) 3.563 0.962 ( -1.899 0.000 3.015) 3.563 1.122 ( 0.750 0.000 -5.379) 5.431 1.122 ( 0.750 0.000 5.379) 5.431 1.214 ( -0.775 0.000 -4.347) 4.416 1.214 ( -0.775 0.000 4.347) 4.416 1.353 ( 0.241 0.000 -0.728) 0.767 1.353 ( 0.241 0.000 0.728) 0.767 1.896 ( 1.328 0.000 -0.960) 1.639 1.896 ( 1.328 0.000 0.960) 1.639 1.984 ( 0.065 0.000 -0.050) 0.082 1.984 ( 0.065 0.000 0.050) 0.082 2.317 ( 0.783 0.000 -5.137) 5.196 2.317 ( 0.783 0.000 5.137) 5.196 4.471 ( -1.037 0.000 -1.309) 1.670 4.471 ( -1.037 0.000 1.309) 1.670 5.084 ( -0.299 0.000 -1.056) 1.097 5.084 ( -0.299 0.000 1.056) 1.097 5.723 ( -0.221 0.000 -0.969) 0.994 5.723 ( -0.221 0.000 0.969) 0.994 6.384 ( 0.004 0.000 -0.270) 0.270 6.384 ( 0.004 0.000 0.270) 0.270 6.788 ( -0.012 0.000 -0.204) 0.204 6.788 ( -0.012 0.000 0.204) 0.204 8.300 ( -0.030 0.000 -0.201) 0.203 8.300 ( -0.030 0.000 0.201) 0.203 8.936 ( 2.303 0.000 -3.072) 3.839 8.936 ( 2.303 0.000 3.072) 3.839 9.975 ( 0.039 0.000 -0.069) 0.080 9.975 ( 0.039 0.000 0.069) 0.080 10.757 ( -0.018 0.000 -0.099) 0.101 10.757 ( -0.018 0.000 0.099) 0.101 11.002 ( 0.000 0.000 -0.010) 0.010 11.002 ( 0.000 0.000 0.010) 0.010 12.125 ( -9.783 0.000 -2.513) 10.101 12.125 ( -9.783 0.000 2.513) 10.101 14.587 ( 0.000 0.000 -0.002) 0.002 14.587 ( 0.000 0.000 0.002) 0.002 14.595 ( 10.140 0.000 -4.193) 10.973 14.595 ( 10.140 0.000 4.193) 10.973 14.919 ( -0.012 0.000 -0.092) 0.093 14.919 ( -0.012 0.000 0.092) 0.093 15.027 ( -2.221 0.000 -0.411) 2.259 15.027 ( -2.221 0.000 0.411) 2.259 16.216 ( -0.378 0.000 -1.211) 1.269 16.216 ( -0.378 0.000 1.211) 1.269 16.870 ( -0.498 0.000 -0.053) 0.501 16.870 ( -0.498 0.000 0.053) 0.501 21.790 ( 2.766 0.000 -0.852) 2.895 21.790 ( 2.766 0.000 0.852) 2.895 22.082 ( 0.008 0.000 -0.492) 0.492 22.082 ( 0.008 0.000 0.492) 0.492 22.568 ( -1.892 0.000 -0.560) 1.973 22.568 ( -1.892 0.000 0.560) 1.973 23.292 ( -0.007 0.000 -0.241) 0.241 23.292 ( -0.007 0.000 0.241) 0.241 105.124 ( 0.024 0.000 -0.605) 0.606 105.124 ( 0.024 0.000 0.605) 0.606 105.451 ( -0.419 0.000 -0.730) 0.842 105.451 ( -0.419 0.000 0.730) 0.842 ======================= Grid point 190 (64/75) ======================= q-point: ( 0.00 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 0.000 -0.042 -11.095) 11.095 1.066 ( 0.000 -0.042 11.095) 11.095 1.168 ( 0.000 2.491 -8.322) 8.687 1.168 ( 0.000 2.491 8.322) 8.687 1.239 ( 0.000 0.624 -7.638) 7.664 1.239 ( 0.000 0.624 7.638) 7.664 1.341 ( 0.000 0.678 -0.223) 0.714 1.341 ( 0.000 0.678 0.223) 0.714 1.823 ( 0.000 -0.003 -0.942) 0.942 1.823 ( 0.000 -0.003 0.942) 0.942 2.288 ( 0.000 0.880 -14.565) 14.592 2.288 ( 0.000 0.880 14.565) 14.592 2.372 ( 0.000 35.288 -0.092) 35.288 2.372 ( 0.000 35.288 0.092) 35.289 4.506 ( 0.000 -0.764 -3.053) 3.147 4.506 ( 0.000 -0.764 3.053) 3.147 5.064 ( 0.000 -3.748 -3.473) 5.110 5.064 ( 0.000 -3.748 3.473) 5.110 5.640 ( 0.000 -8.578 -0.146) 8.579 5.640 ( 0.000 -8.578 0.146) 8.579 6.436 ( 0.000 4.908 -1.336) 5.087 6.436 ( 0.000 4.908 1.336) 5.087 6.830 ( 0.000 4.629 -1.424) 4.843 6.830 ( 0.000 4.629 1.424) 4.843 8.446 ( 0.000 13.877 -0.293) 13.880 8.446 ( 0.000 13.877 0.293) 13.880 8.589 ( 0.000 -19.536 -6.938) 20.731 8.589 ( 0.000 -19.536 6.938) 20.731 10.261 ( 0.000 23.806 -1.471) 23.851 10.261 ( 0.000 23.806 1.471) 23.851 10.685 ( 0.000 -7.761 -0.313) 7.767 10.685 ( 0.000 -7.761 0.313) 7.767 11.137 ( 0.000 13.398 -0.414) 13.405 11.137 ( 0.000 13.398 0.414) 13.405 12.448 ( 0.000 -22.824 -2.245) 22.934 12.448 ( 0.000 -22.824 2.245) 22.934 13.980 ( 0.000 -6.481 -12.796) 14.343 13.980 ( 0.000 -6.481 12.796) 14.343 14.749 ( 0.000 12.945 -2.357) 13.158 14.749 ( 0.000 12.945 2.357) 13.158 14.933 ( 0.000 -1.441 -0.048) 1.442 14.933 ( 0.000 -1.441 0.048) 1.442 15.019 ( 0.000 -2.688 -1.992) 3.345 15.019 ( 0.000 -2.688 1.992) 3.345 16.185 ( 0.000 -4.771 -2.420) 5.350 16.185 ( 0.000 -4.771 2.420) 5.350 16.840 ( 0.000 -4.895 -0.578) 4.929 16.840 ( 0.000 -4.895 0.578) 4.929 21.678 ( 0.000 0.802 -2.776) 2.890 21.678 ( 0.000 0.802 2.776) 2.890 22.163 ( 0.000 7.689 -1.366) 7.809 22.163 ( 0.000 7.689 1.366) 7.809 22.584 ( 0.000 -5.945 -1.432) 6.115 22.584 ( 0.000 -5.945 1.432) 6.115 23.291 ( 0.000 -0.242 -1.376) 1.397 23.291 ( 0.000 -0.242 1.376) 1.397 105.121 ( 0.000 -0.141 -1.492) 1.499 105.121 ( 0.000 -0.141 1.492) 1.499 105.451 ( 0.000 -1.978 -2.179) 2.943 105.451 ( 0.000 -1.978 2.179) 2.943 ======================= Grid point 192 (65/75) ======================= q-point: ( 0.20 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -2.959 0.821 -8.319) 8.868 1.031 ( -2.959 0.821 8.319) 8.868 1.174 ( 0.653 2.272 -8.375) 8.702 1.174 ( 0.653 2.272 8.375) 8.702 1.233 ( -0.653 0.681 -7.962) 8.018 1.233 ( -0.653 0.681 7.962) 8.018 1.348 ( 0.523 0.554 -1.988) 2.129 1.348 ( 0.523 0.554 1.988) 2.129 1.855 ( 2.824 0.256 -1.574) 3.244 1.855 ( 2.824 0.256 1.574) 3.244 2.294 ( 0.562 0.229 -12.276) 12.291 2.294 ( 0.562 0.229 12.276) 12.291 2.372 ( 0.007 35.382 -0.075) 35.382 2.372 ( 0.007 35.382 0.075) 35.382 4.489 ( -1.570 -0.847 -2.803) 3.323 4.489 ( -1.570 -0.847 2.803) 3.323 5.058 ( -0.453 -3.520 -2.682) 4.449 5.058 ( -0.453 -3.520 2.682) 4.449 5.637 ( -0.281 -8.582 -1.326) 8.688 5.637 ( -0.281 -8.582 1.326) 8.688 6.434 ( -0.158 4.777 -1.079) 4.900 6.434 ( -0.158 4.777 1.079) 4.900 6.830 ( 0.018 4.631 -1.148) 4.771 6.830 ( 0.018 4.631 1.148) 4.771 8.446 ( -0.033 13.924 -0.271) 13.926 8.446 ( -0.033 13.924 0.271) 13.926 8.619 ( 2.653 -20.084 -5.859) 21.089 8.619 ( 2.653 -20.084 5.859) 21.089 10.271 ( 0.907 24.401 -1.409) 24.458 10.271 ( 0.907 24.401 1.409) 24.458 10.683 ( -0.188 -7.934 -0.285) 7.941 10.683 ( -0.188 -7.934 0.285) 7.941 11.130 ( -0.715 12.564 -0.488) 12.593 11.130 ( -0.715 12.564 0.488) 12.593 12.260 ( -15.330 -17.179 -4.025) 23.373 12.260 ( -15.330 -17.179 4.025) 23.373 14.155 ( 14.256 -11.096 -9.437) 20.381 14.155 ( 14.256 -11.096 9.437) 20.381 14.743 ( -0.683 12.199 -2.331) 12.438 14.743 ( -0.683 12.199 2.331) 12.438 14.935 ( 0.195 -2.450 -0.163) 2.464 14.935 ( 0.195 -2.450 0.163) 2.464 15.017 ( -0.185 -0.722 -1.710) 1.865 15.017 ( -0.185 -0.722 1.710) 1.865 16.177 ( -0.731 -4.962 -2.306) 5.520 16.177 ( -0.731 -4.962 2.306) 5.520 16.834 ( -0.518 -4.619 -0.531) 4.678 16.834 ( -0.518 -4.619 0.531) 4.678 21.715 ( 3.381 0.198 -2.163) 4.019 21.715 ( 3.381 0.198 2.163) 4.019 22.163 ( 0.059 7.715 -1.102) 7.794 22.163 ( 0.059 7.715 1.102) 7.794 22.560 ( -2.304 -5.658 -1.236) 6.233 22.560 ( -2.304 -5.658 1.236) 6.233 23.291 ( 0.006 -0.249 -1.110) 1.138 23.291 ( 0.006 -0.249 1.110) 1.138 105.122 ( 0.101 -0.070 -1.235) 1.241 105.122 ( 0.101 -0.070 1.235) 1.241 105.444 ( -0.631 -1.925 -1.705) 2.648 105.444 ( -0.631 -1.925 1.705) 2.648 ======================= Grid point 194 (66/75) ======================= q-point: ( 0.40 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -1.528 1.956 -2.945) 3.852 0.982 ( -1.528 1.956 2.945) 3.852 1.191 ( 1.077 2.170 -7.732) 8.103 1.191 ( 1.077 2.170 7.732) 8.103 1.216 ( -1.061 0.674 -7.587) 7.691 1.216 ( -1.061 0.674 7.587) 7.691 1.355 ( 0.134 0.437 -1.078) 1.171 1.355 ( 0.134 0.437 1.078) 1.171 1.904 ( 1.593 0.837 -1.008) 2.063 1.904 ( 1.593 0.837 1.008) 2.063 2.305 ( 0.418 -0.970 -5.009) 5.119 2.305 ( 0.418 -0.970 5.009) 5.119 2.372 ( 0.013 35.548 -0.021) 35.548 2.372 ( 0.013 35.548 0.021) 35.548 4.459 ( -1.063 -0.928 -1.262) 1.894 4.459 ( -1.063 -0.928 1.262) 1.894 5.051 ( -0.197 -3.205 -0.954) 3.350 5.051 ( -0.197 -3.205 0.954) 3.350 5.631 ( -0.202 -8.571 -0.795) 8.611 5.631 ( -0.202 -8.571 0.795) 8.611 6.431 ( -0.094 4.569 -0.411) 4.589 6.431 ( -0.094 4.569 0.411) 4.589 6.830 ( 0.007 4.631 -0.436) 4.651 6.830 ( 0.007 4.631 0.436) 4.651 8.445 ( -0.017 13.997 -0.113) 13.998 8.445 ( -0.017 13.997 0.113) 13.998 8.668 ( 1.711 -21.071 -2.398) 21.276 8.668 ( 1.711 -21.071 2.398) 21.276 10.290 ( 0.736 25.687 -0.723) 25.708 10.290 ( 0.736 25.687 0.723) 25.708 10.679 ( -0.178 -8.378 -0.145) 8.381 10.679 ( -0.178 -8.378 0.145) 8.381 11.114 ( -0.663 10.677 -0.343) 10.703 11.114 ( -0.663 10.677 0.343) 10.703 12.012 ( -7.659 -10.489 -2.329) 13.195 12.012 ( -7.659 -10.489 2.329) 13.195 14.391 ( 7.668 -16.143 -3.604) 18.232 14.391 ( 7.668 -16.143 3.604) 18.232 14.724 ( -1.008 10.995 -1.438) 11.135 14.724 ( -1.008 10.995 1.438) 11.135 14.939 ( 0.183 -5.252 -0.142) 5.257 14.939 ( 0.183 -5.252 0.142) 5.257 15.013 ( -0.155 4.085 -0.733) 4.153 15.013 ( -0.155 4.085 0.733) 4.153 16.163 ( -0.520 -5.254 -1.103) 5.393 16.163 ( -0.520 -5.254 1.103) 5.393 16.825 ( -0.314 -4.167 -0.242) 4.186 16.825 ( -0.314 -4.167 0.242) 4.186 21.779 ( 2.294 -0.876 -0.785) 2.578 21.779 ( 2.294 -0.876 0.785) 2.578 22.165 ( 0.067 7.781 -0.417) 7.793 22.165 ( 0.067 7.781 0.417) 7.793 22.515 ( -1.669 -5.109 -0.537) 5.401 22.515 ( -1.669 -5.109 0.537) 5.401 23.291 ( 0.004 -0.260 -0.422) 0.496 23.291 ( 0.004 -0.260 0.422) 0.496 105.124 ( 0.067 0.048 -0.490) 0.497 105.124 ( 0.067 0.048 0.490) 0.497 105.432 ( -0.388 -1.847 -0.617) 1.986 105.432 ( -0.388 -1.847 0.617) 1.986 ======================= Grid point 200 (67/75) ======================= q-point: ( 0.00 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 0.000 0.179 -9.084) 9.086 1.067 ( 0.000 0.179 9.084) 9.086 1.163 ( 0.000 -1.414 -4.934) 5.133 1.163 ( 0.000 -1.414 4.934) 5.133 1.258 ( 0.000 0.398 -6.049) 6.062 1.258 ( 0.000 0.398 6.049) 6.062 1.353 ( 0.000 0.527 -1.797) 1.872 1.353 ( 0.000 0.527 1.797) 1.872 1.825 ( 0.000 0.172 -0.645) 0.667 1.825 ( 0.000 0.172 0.645) 0.667 2.302 ( 0.000 0.911 -11.649) 11.685 2.302 ( 0.000 0.911 11.649) 11.685 3.193 ( 0.000 41.346 -0.117) 41.346 3.193 ( 0.000 41.346 0.117) 41.346 4.497 ( 0.000 0.185 -2.951) 2.957 4.497 ( 0.000 0.185 2.951) 2.957 4.961 ( 0.000 -6.272 -2.498) 6.751 4.961 ( 0.000 -6.272 2.498) 6.751 5.418 ( 0.000 -12.844 -0.029) 12.845 5.418 ( 0.000 -12.844 0.029) 12.845 6.570 ( 0.000 8.249 -2.467) 8.610 6.570 ( 0.000 8.249 2.467) 8.610 7.013 ( 0.000 14.867 -2.589) 15.091 7.013 ( 0.000 14.867 2.589) 15.091 8.170 ( 0.000 -20.756 -5.939) 21.589 8.170 ( 0.000 -20.756 5.939) 21.589 8.830 ( 0.000 23.262 -0.211) 23.262 8.830 ( 0.000 23.262 0.211) 23.262 10.413 ( 0.000 -19.158 -0.464) 19.164 10.413 ( 0.000 -19.158 0.464) 19.164 10.791 ( 0.000 25.987 -2.841) 26.142 10.791 ( 0.000 25.987 2.841) 26.142 11.514 ( 0.000 22.823 -1.017) 22.846 11.514 ( 0.000 22.823 1.017) 22.846 11.891 ( 0.000 -29.714 -4.681) 30.080 11.891 ( 0.000 -29.714 4.681) 30.080 13.809 ( 0.000 -10.246 -10.230) 14.478 13.809 ( 0.000 -10.246 10.230) 14.478 14.699 ( 0.000 -17.273 -0.182) 17.274 14.699 ( 0.000 -17.273 0.182) 17.274 14.933 ( 0.000 4.379 -0.394) 4.397 14.933 ( 0.000 4.379 0.394) 4.397 15.233 ( 0.000 19.228 -7.370) 20.592 15.233 ( 0.000 19.228 7.370) 20.592 16.040 ( 0.000 -9.403 -1.671) 9.550 16.040 ( 0.000 -9.403 1.671) 9.550 16.719 ( 0.000 -6.826 -2.206) 7.173 16.719 ( 0.000 -6.826 2.206) 7.173 21.705 ( 0.000 1.936 -1.948) 2.747 21.705 ( 0.000 1.936 1.948) 2.747 22.361 ( 0.000 11.190 -0.487) 11.201 22.361 ( 0.000 11.190 0.487) 11.201 22.423 ( 0.000 -9.580 -1.359) 9.676 22.423 ( 0.000 -9.580 1.359) 9.676 23.277 ( 0.000 -1.228 -2.642) 2.913 23.277 ( 0.000 -1.228 2.642) 2.913 105.121 ( 0.000 0.257 -0.704) 0.749 105.121 ( 0.000 0.257 0.704) 0.749 105.399 ( 0.000 -2.985 -1.413) 3.302 105.399 ( 0.000 -2.985 1.413) 3.302 ======================= Grid point 202 (68/75) ======================= q-point: ( 0.20 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -1.018 1.597 -7.365) 7.604 1.056 ( -1.018 1.597 7.365) 7.604 1.167 ( 0.581 -1.495 -5.227) 5.468 1.167 ( 0.581 -1.495 5.227) 5.468 1.247 ( -1.063 0.082 -5.911) 6.006 1.247 ( -1.063 0.082 5.911) 6.006 1.361 ( 0.519 0.514 -2.930) 3.020 1.361 ( 0.519 0.514 2.930) 3.020 1.863 ( 3.495 0.493 -1.402) 3.797 1.863 ( 3.495 0.493 1.402) 3.797 2.293 ( -0.947 -0.022 -10.008) 10.053 2.293 ( -0.947 -0.022 10.008) 10.053 3.193 ( 0.056 41.364 -0.082) 41.364 3.193 ( 0.056 41.364 0.082) 41.364 4.479 ( -1.638 0.188 -2.596) 3.075 4.479 ( -1.638 0.188 2.596) 3.075 4.961 ( 0.037 -5.946 -1.953) 6.259 4.961 ( 0.037 -5.946 1.953) 6.259 5.414 ( -0.347 -12.922 -0.821) 12.953 5.414 ( -0.347 -12.922 0.821) 12.953 6.566 ( -0.280 8.280 -1.982) 8.518 6.566 ( -0.280 8.280 1.982) 8.518 7.010 ( -0.197 14.553 -2.063) 14.699 7.010 ( -0.197 14.553 2.063) 14.699 8.190 ( 1.787 -21.113 -4.943) 21.758 8.190 ( 1.787 -21.113 4.943) 21.758 8.831 ( 0.122 23.405 -0.209) 23.407 8.831 ( 0.122 23.405 0.209) 23.407 10.406 ( -0.618 -19.576 -0.421) 19.591 10.406 ( -0.618 -19.576 0.421) 19.591 10.813 ( 2.163 26.711 -2.820) 26.946 10.813 ( 2.163 26.711 2.820) 26.946 11.450 ( -6.306 14.049 -2.536) 15.607 11.450 ( -6.306 14.049 2.536) 15.607 11.854 ( -2.723 -16.906 -3.344) 17.447 11.854 ( -2.723 -16.906 3.344) 17.447 13.894 ( 7.368 -14.277 -8.001) 17.948 13.894 ( 7.368 -14.277 8.001) 17.948 14.679 ( -1.792 -16.698 -0.348) 16.797 14.679 ( -1.792 -16.698 0.348) 16.797 14.969 ( 3.502 5.068 -1.216) 6.279 14.969 ( 3.502 5.068 1.216) 6.279 15.212 ( -2.129 18.091 -6.781) 19.437 15.212 ( -2.129 18.091 6.781) 19.437 16.031 ( -0.819 -9.248 -1.635) 9.427 16.031 ( -0.819 -9.248 1.635) 9.427 16.718 ( -0.069 -6.666 -1.803) 6.906 16.718 ( -0.069 -6.666 1.803) 6.906 21.728 ( 2.135 1.259 -1.547) 2.921 21.728 ( 2.135 1.259 1.547) 2.921 22.362 ( 0.110 10.761 -0.450) 10.771 22.362 ( 0.110 10.761 0.450) 10.771 22.407 ( -1.487 -8.519 -1.210) 8.732 22.407 ( -1.487 -8.519 1.210) 8.732 23.275 ( -0.183 -1.477 -2.136) 2.604 23.275 ( -0.183 -1.477 2.136) 2.604 105.124 ( 0.278 0.378 -0.581) 0.747 105.124 ( 0.278 0.378 0.581) 0.747 105.393 ( -0.569 -2.979 -1.122) 3.234 105.393 ( -0.569 -2.979 1.122) 3.234 ======================= Grid point 204 (69/75) ======================= q-point: ( 0.40 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( -0.539 3.526 -2.708) 4.479 1.038 ( -0.539 3.526 2.708) 4.479 1.188 ( 1.480 -1.132 -4.564) 4.930 1.188 ( 1.480 -1.132 4.564) 4.930 1.220 ( -1.601 -0.624 -4.813) 5.110 1.220 ( -1.601 -0.624 4.813) 5.110 1.367 ( 0.126 0.439 -1.396) 1.469 1.367 ( 0.126 0.439 1.396) 1.469 1.929 ( 2.359 1.623 -1.136) 3.081 1.929 ( 2.359 1.623 1.136) 3.081 2.272 ( -0.816 -2.044 -4.378) 4.900 2.272 ( -0.816 -2.044 4.378) 4.900 3.195 ( 0.040 41.394 -0.024) 41.394 3.195 ( 0.040 41.394 0.024) 41.394 4.449 ( -1.049 0.267 -1.107) 1.549 4.449 ( -1.049 0.267 1.107) 1.549 4.962 ( 0.053 -5.489 -0.712) 5.535 4.962 ( 0.053 -5.489 0.712) 5.535 5.408 ( -0.229 -13.036 -0.502) 13.048 5.408 ( -0.229 -13.036 0.502) 13.048 6.561 ( -0.171 8.318 -0.749) 8.354 6.561 ( -0.171 8.318 0.749) 8.354 7.007 ( -0.116 14.078 -0.769) 14.099 7.007 ( -0.116 14.078 0.769) 14.099 8.223 ( 1.106 -21.752 -1.975) 21.869 8.223 ( 1.106 -21.752 1.975) 21.869 8.834 ( 0.087 23.645 -0.102) 23.645 8.834 ( 0.087 23.645 0.102) 23.645 10.395 ( -0.400 -20.377 -0.199) 20.382 10.395 ( -0.400 -20.377 0.199) 20.382 10.861 ( 2.096 29.379 -1.703) 29.503 10.861 ( 2.096 29.379 1.703) 29.503 11.321 ( -4.968 2.632 -2.245) 6.054 11.321 ( -4.968 2.632 2.245) 6.054 11.817 ( -0.916 -1.588 -0.962) 2.070 11.817 ( -0.916 -1.588 0.962) 2.070 14.022 ( 4.232 -19.735 -2.986) 20.404 14.022 ( 4.232 -19.735 2.986) 20.404 14.646 ( -1.172 -15.973 -0.327) 16.019 14.646 ( -1.172 -15.973 0.327) 16.019 15.054 ( 4.788 6.724 -2.852) 8.734 15.054 ( 4.788 6.724 2.852) 8.734 15.151 ( -3.990 16.053 -4.973) 17.273 15.151 ( -3.990 16.053 4.973) 17.273 16.016 ( -0.527 -8.919 -0.781) 8.968 16.016 ( -0.527 -8.919 0.781) 8.968 16.717 ( -0.041 -6.417 -0.700) 6.455 16.717 ( -0.041 -6.417 0.700) 6.455 21.768 ( 1.429 0.075 -0.578) 1.543 21.768 ( 1.429 0.075 0.578) 1.543 22.365 ( 0.238 7.334 -0.504) 7.355 22.365 ( 0.238 7.334 0.504) 7.355 22.377 ( -1.202 -3.973 -0.821) 4.231 22.377 ( -1.202 -3.973 0.821) 4.231 23.272 ( -0.112 -1.883 -0.815) 2.055 23.272 ( -0.112 -1.883 0.815) 2.055 105.129 ( 0.184 0.589 -0.229) 0.659 105.129 ( 0.184 0.589 0.229) 0.659 105.382 ( -0.361 -2.990 -0.416) 3.041 105.382 ( -0.361 -2.990 0.416) 3.041 ======================= Grid point 210 (70/75) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 0.000 0.267 -6.321) 6.326 1.072 ( 0.000 0.267 6.321) 6.326 1.133 ( 0.000 -1.456 -3.851) 4.117 1.133 ( 0.000 -1.456 3.851) 4.117 1.259 ( 0.000 0.028 -2.970) 2.970 1.259 ( 0.000 0.028 2.970) 2.970 1.360 ( 0.000 0.086 -2.038) 2.040 1.360 ( 0.000 0.086 2.038) 2.040 1.829 ( 0.000 0.195 -0.434) 0.475 1.829 ( 0.000 0.195 0.434) 0.475 2.322 ( 0.000 0.987 -7.482) 7.547 2.322 ( 0.000 0.987 7.482) 7.547 3.905 ( 0.000 28.485 -0.031) 28.485 3.905 ( 0.000 28.485 0.031) 28.485 4.522 ( 0.000 2.264 -2.178) 3.141 4.522 ( 0.000 2.264 2.178) 3.141 4.823 ( 0.000 -7.112 -1.079) 7.193 4.823 ( 0.000 -7.112 1.079) 7.193 5.152 ( 0.000 -13.141 -0.476) 13.150 5.152 ( 0.000 -13.141 0.476) 13.150 6.758 ( 0.000 10.322 -3.578) 10.925 6.758 ( 0.000 10.322 3.578) 10.925 7.462 ( 0.000 30.013 -3.052) 30.168 7.462 ( 0.000 30.013 3.052) 30.168 7.782 ( 0.000 -17.571 -5.256) 18.340 7.782 ( 0.000 -17.571 5.256) 18.340 9.338 ( 0.000 25.567 -0.141) 25.568 9.338 ( 0.000 25.567 0.141) 25.568 9.897 ( 0.000 -30.706 -0.779) 30.716 9.897 ( 0.000 -30.706 0.779) 30.716 11.117 ( 0.000 -12.967 -3.869) 13.532 11.117 ( 0.000 -12.967 3.869) 13.532 11.420 ( 0.000 4.235 -3.962) 5.800 11.420 ( 0.000 4.235 3.962) 5.800 12.055 ( 0.000 27.217 -1.447) 27.256 12.055 ( 0.000 27.217 1.447) 27.256 13.597 ( 0.000 -9.771 -6.907) 11.966 13.597 ( 0.000 -9.771 6.907) 11.966 14.282 ( 0.000 -23.653 -0.101) 23.653 14.282 ( 0.000 -23.653 0.101) 23.653 15.016 ( 0.000 4.631 -1.268) 4.802 15.016 ( 0.000 4.631 1.268) 4.802 15.614 ( 0.000 14.147 -9.020) 16.778 15.614 ( 0.000 14.147 9.020) 16.778 15.851 ( 0.000 -5.387 -1.040) 5.487 15.851 ( 0.000 -5.387 1.040) 5.487 16.566 ( 0.000 -8.647 -3.931) 9.499 16.566 ( 0.000 -8.647 3.931) 9.499 21.759 ( 0.000 3.616 -0.985) 3.748 21.759 ( 0.000 3.616 0.985) 3.748 22.215 ( 0.000 -10.435 -0.748) 10.462 22.215 ( 0.000 -10.435 0.748) 10.462 22.588 ( 0.000 10.602 -1.144) 10.663 22.588 ( 0.000 10.602 1.144) 10.663 23.238 ( 0.000 -2.663 -3.414) 4.330 23.238 ( 0.000 -2.663 3.414) 4.330 105.133 ( 0.000 0.919 -0.002) 0.919 105.133 ( 0.000 0.919 0.002) 0.919 105.338 ( 0.000 -2.899 -0.897) 3.035 105.338 ( 0.000 -2.899 0.897) 3.035 ======================= Grid point 212 (71/75) ======================= q-point: ( 0.20 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 1.282 1.228 -5.463) 5.745 1.087 ( 1.282 1.228 5.463) 5.745 1.136 ( 0.494 -1.430 -3.575) 3.882 1.136 ( 0.494 -1.430 3.575) 3.882 1.246 ( -1.262 0.220 -2.841) 3.117 1.246 ( -1.262 0.220 2.841) 3.117 1.364 ( 0.237 -0.192 -3.112) 3.127 1.364 ( 0.237 -0.192 3.112) 3.127 1.874 ( 4.309 0.468 -1.023) 4.453 1.874 ( 4.309 0.468 1.023) 4.453 2.293 ( -2.885 0.078 -6.571) 7.177 2.293 ( -2.885 0.078 6.571) 7.177 3.906 ( 0.083 28.490 -0.058) 28.490 3.906 ( 0.083 28.490 0.058) 28.490 4.505 ( -1.463 2.411 -1.880) 3.389 4.505 ( -1.463 2.411 1.880) 3.389 4.830 ( 0.594 -6.789 -1.027) 6.891 4.830 ( 0.594 -6.789 1.027) 6.891 5.145 ( -0.559 -13.309 -0.568) 13.333 5.145 ( -0.559 -13.309 0.568) 13.333 6.759 ( 0.077 10.753 -2.938) 11.148 6.759 ( 0.077 10.753 2.938) 11.148 7.433 ( -2.354 25.208 -2.595) 25.450 7.433 ( -2.354 25.208 2.595) 25.450 7.812 ( 2.502 -13.709 -4.263) 14.573 7.812 ( 2.502 -13.709 4.263) 14.573 9.347 ( 0.746 26.423 -0.207) 26.434 9.347 ( 0.746 26.423 0.207) 26.434 9.881 ( -1.485 -31.542 -0.749) 31.586 9.881 ( -1.485 -31.542 0.749) 31.586 11.082 ( -2.873 -17.335 -3.057) 17.835 11.082 ( -2.873 -17.335 3.057) 17.835 11.441 ( 1.689 14.300 -2.965) 14.702 11.441 ( 1.689 14.300 2.965) 14.702 12.060 ( 0.446 23.768 -1.049) 23.795 12.060 ( 0.446 23.768 1.049) 23.795 13.615 ( 1.619 -12.287 -5.512) 13.564 13.615 ( 1.619 -12.287 5.512) 13.564 14.271 ( -0.930 -23.132 -0.224) 23.152 14.271 ( -0.930 -23.132 0.224) 23.152 15.059 ( 4.004 4.783 -1.668) 6.457 15.059 ( 4.004 4.783 1.668) 6.457 15.580 ( -3.311 13.380 -7.632) 15.756 15.580 ( -3.311 13.380 7.632) 15.756 15.854 ( 0.190 -4.356 -0.933) 4.459 15.854 ( 0.190 -4.356 0.933) 4.459 16.566 ( -0.043 -8.768 -3.173) 9.325 16.566 ( -0.043 -8.768 3.173) 9.325 21.771 ( 1.070 3.168 -0.789) 3.436 21.771 ( 1.070 3.168 0.789) 3.436 22.206 ( -0.824 -10.081 -0.635) 10.135 22.206 ( -0.824 -10.081 0.635) 10.135 22.599 ( 0.990 11.297 -0.973) 11.382 22.599 ( 0.990 11.297 0.973) 11.382 23.226 ( -1.057 -3.410 -2.823) 4.551 23.226 ( -1.057 -3.410 2.823) 4.551 105.139 ( 0.561 1.106 -0.049) 1.241 105.139 ( 0.561 1.106 0.049) 1.241 105.331 ( -0.678 -3.019 -0.739) 3.181 105.331 ( -0.678 -3.019 0.739) 3.181 ======================= Grid point 214 (72/75) ======================= q-point: ( 0.40 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 0.543 2.579 -1.575) 3.071 1.107 ( 0.543 2.579 1.575) 3.071 1.160 ( 1.767 -1.471 -1.133) 2.563 1.160 ( 1.767 -1.471 1.133) 2.563 1.215 ( -1.746 0.822 -1.598) 2.506 1.215 ( -1.746 0.822 1.598) 2.506 1.364 ( -0.132 -0.776 -1.631) 1.811 1.364 ( -0.132 -0.776 1.631) 1.811 1.968 ( 4.091 2.120 -1.247) 4.774 1.968 ( 4.091 2.120 1.247) 4.774 2.226 ( -3.167 -2.506 -3.354) 5.250 2.226 ( -3.167 -2.506 3.354) 5.250 3.908 ( 0.058 28.501 -0.040) 28.501 3.908 ( 0.058 28.501 0.040) 28.501 4.479 ( -0.886 2.718 -0.775) 2.962 4.479 ( -0.886 2.718 0.775) 2.962 4.841 ( 0.357 -6.299 -0.463) 6.326 4.841 ( 0.357 -6.299 0.463) 6.326 5.135 ( -0.365 -13.611 -0.305) 13.620 5.135 ( -0.365 -13.611 0.305) 13.620 6.760 ( 0.047 11.479 -1.149) 11.537 6.760 ( 0.047 11.479 1.149) 11.537 7.395 ( -1.194 20.175 -1.039) 20.237 7.395 ( -1.194 20.175 1.039) 20.237 7.853 ( 1.281 -10.232 -1.649) 10.443 7.853 ( 1.281 -10.232 1.649) 10.443 9.361 ( 0.525 28.133 -0.135) 28.138 9.361 ( 0.525 28.133 0.135) 28.138 9.853 ( -1.000 -33.191 -0.373) 33.208 9.853 ( -1.000 -33.191 0.373) 33.208 11.036 ( -1.401 -21.456 -1.192) 21.535 11.036 ( -1.401 -21.456 1.192) 21.535 11.467 ( 0.741 26.980 -1.051) 27.010 11.467 ( 0.741 26.980 1.051) 27.010 12.068 ( 0.249 18.708 -0.334) 18.713 12.068 ( 0.249 18.708 0.334) 18.713 13.644 ( 0.978 -16.302 -2.064) 16.461 13.644 ( 0.978 -16.302 2.064) 16.461 14.254 ( -0.564 -22.226 -0.161) 22.233 14.254 ( -0.564 -22.226 0.161) 22.233 15.142 ( 3.365 4.729 -1.366) 5.963 15.142 ( 3.365 4.729 1.366) 5.963 15.509 ( -2.925 12.804 -3.487) 13.589 15.509 ( -2.925 12.804 3.487) 13.589 15.857 ( 0.097 -3.061 -0.392) 3.088 15.857 ( 0.097 -3.061 0.392) 3.088 16.565 ( -0.026 -8.959 -1.208) 9.040 16.565 ( -0.026 -8.959 1.208) 9.040 21.791 ( 0.706 2.401 -0.298) 2.520 21.791 ( 0.706 2.401 0.298) 2.520 22.190 ( -0.549 -9.479 -0.263) 9.499 22.190 ( -0.549 -9.479 0.263) 9.499 22.618 ( 0.643 12.578 -0.409) 12.601 22.618 ( 0.643 12.578 0.409) 12.601 23.207 ( -0.690 -4.759 -1.122) 4.938 23.207 ( -0.690 -4.759 1.122) 4.938 105.150 ( 0.397 1.491 -0.039) 1.544 105.150 ( 0.397 1.491 0.039) 1.544 105.318 ( -0.469 -3.297 -0.296) 3.343 105.318 ( -0.469 -3.297 0.296) 3.343 ======================= Grid point 220 (73/75) ======================= q-point: ( 0.00 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 0.000 0.148 -2.890) 2.894 1.076 ( 0.000 0.148 2.890) 2.894 1.110 ( 0.000 -0.736 -2.252) 2.369 1.110 ( 0.000 -0.736 2.252) 2.369 1.263 ( 0.000 0.247 -0.645) 0.690 1.263 ( 0.000 0.247 0.645) 0.690 1.358 ( 0.000 -0.137 -0.932) 0.942 1.358 ( 0.000 -0.137 0.932) 0.942 1.832 ( 0.000 0.085 -0.159) 0.180 1.832 ( 0.000 0.085 0.159) 0.180 2.338 ( 0.000 0.432 -2.570) 2.606 2.338 ( 0.000 0.432 2.570) 2.606 4.335 ( 0.000 15.211 -0.521) 15.220 4.335 ( 0.000 15.211 0.521) 15.220 4.542 ( 0.000 -3.436 -0.577) 3.484 4.542 ( 0.000 -3.436 0.577) 3.484 4.716 ( 0.000 -1.218 -1.462) 1.903 4.716 ( 0.000 -1.218 1.462) 1.903 4.922 ( 0.000 -8.477 -1.090) 8.547 4.922 ( 0.000 -8.477 1.090) 8.547 6.957 ( 0.000 7.927 -2.879) 8.433 6.957 ( 0.000 7.927 2.879) 8.433 7.484 ( 0.000 -10.292 -3.377) 10.832 7.484 ( 0.000 -10.292 3.377) 10.832 8.177 ( 0.000 37.975 -2.798) 38.078 8.177 ( 0.000 37.975 2.798) 38.078 9.105 ( 0.000 -37.717 -2.376) 37.792 9.105 ( 0.000 -37.717 2.376) 37.792 9.953 ( 0.000 26.667 -1.829) 26.730 9.953 ( 0.000 26.667 1.829) 26.730 10.598 ( 0.000 -27.475 -3.123) 27.652 10.598 ( 0.000 -27.475 3.123) 27.652 11.674 ( 0.000 9.057 -1.581) 9.194 11.674 ( 0.000 9.057 1.581) 9.194 12.523 ( 0.000 15.335 -1.089) 15.374 12.523 ( 0.000 15.335 1.089) 15.374 13.501 ( 0.000 3.423 -2.467) 4.219 13.501 ( 0.000 3.423 2.467) 4.219 13.798 ( 0.000 -22.579 -0.188) 22.580 13.798 ( 0.000 -22.579 0.188) 22.580 15.113 ( 0.000 3.933 -0.819) 4.017 15.113 ( 0.000 3.933 0.819) 4.017 15.578 ( 0.000 -6.113 -1.304) 6.250 15.578 ( 0.000 -6.113 1.304) 6.250 16.058 ( 0.000 15.409 -5.704) 16.431 16.058 ( 0.000 15.409 5.704) 16.431 16.362 ( 0.000 -11.637 -5.107) 12.708 16.362 ( 0.000 -11.637 5.107) 12.708 21.851 ( 0.000 5.228 -0.326) 5.238 21.851 ( 0.000 5.228 0.326) 5.238 22.024 ( 0.000 -7.911 -0.306) 7.917 22.024 ( 0.000 -7.911 0.306) 7.917 22.756 ( 0.000 5.108 -1.188) 5.244 22.756 ( 0.000 5.108 1.188) 5.244 23.182 ( 0.000 -2.173 -2.028) 2.973 23.182 ( 0.000 -2.173 2.028) 2.973 105.152 ( 0.000 0.765 -0.182) 0.786 105.152 ( 0.000 0.765 0.182) 0.786 105.292 ( 0.000 -1.457 -0.407) 1.512 105.292 ( 0.000 -1.457 0.407) 1.512 ======================= Grid point 222 (74/75) ======================= q-point: ( 0.20 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 2.100 0.214 -2.451) 3.235 1.100 ( 2.100 0.214 2.451) 3.235 1.114 ( 0.553 -0.618 -1.941) 2.111 1.114 ( 0.553 -0.618 1.942) 2.111 1.259 ( -0.299 0.730 -0.431) 0.899 1.259 ( -0.299 0.730 0.431) 0.899 1.356 ( -0.472 -0.449 -1.655) 1.779 1.356 ( -0.472 -0.449 1.655) 1.779 1.881 ( 4.904 0.194 -0.383) 4.923 1.881 ( 4.904 0.194 0.383) 4.923 2.295 ( -4.320 0.045 -2.287) 4.889 2.295 ( -4.320 0.045 2.287) 4.889 4.336 ( 0.020 15.117 -0.453) 15.124 4.336 ( 0.020 15.117 0.453) 15.124 4.532 ( -0.919 -2.820 -0.563) 3.019 4.532 ( -0.919 -2.820 0.563) 3.019 4.728 ( 1.121 -1.106 -1.455) 2.144 4.728 ( 1.121 -1.106 1.455) 2.144 4.910 ( -1.131 -8.969 -1.043) 9.100 4.910 ( -1.131 -8.969 1.043) 9.100 6.976 ( 1.808 9.338 -2.640) 9.871 6.976 ( 1.808 9.338 2.640) 9.871 7.432 ( -4.598 -10.942 -3.023) 12.248 7.432 ( -4.598 -10.942 3.023) 12.248 8.209 ( 2.726 37.863 -2.358) 38.034 8.209 ( 2.726 37.863 2.358) 38.034 9.099 ( -0.605 -38.884 -2.014) 38.941 9.099 ( -0.605 -38.884 2.014) 38.941 9.952 ( -0.079 27.645 -1.560) 27.689 9.952 ( -0.079 27.645 1.560) 27.689 10.570 ( -2.342 -27.329 -2.558) 27.548 10.570 ( -2.342 -27.329 2.558) 27.548 11.764 ( 8.528 10.699 -1.440) 13.758 11.764 ( 8.528 10.699 1.440) 13.758 12.463 ( -5.963 12.291 -1.134) 13.708 12.463 ( -5.963 12.291 1.134) 13.708 13.497 ( -0.403 3.804 -1.929) 4.284 13.497 ( -0.403 3.804 1.929) 4.284 13.797 ( -0.070 -22.334 -0.168) 22.335 13.797 ( -0.070 -22.334 0.168) 22.335 15.161 ( 4.653 4.439 -1.013) 6.509 15.161 ( 4.653 4.439 1.013) 6.509 15.553 ( -2.627 -6.199 -1.421) 6.881 15.553 ( -2.627 -6.199 1.421) 6.881 16.055 ( -0.242 15.607 -4.629) 16.281 16.055 ( -0.242 15.607 4.629) 16.281 16.357 ( -0.493 -12.098 -4.199) 12.816 16.357 ( -0.493 -12.098 4.199) 12.816 21.857 ( 0.609 5.241 -0.272) 5.283 21.857 ( 0.609 5.241 0.272) 5.283 22.019 ( -0.460 -7.945 -0.271) 7.963 22.019 ( -0.460 -7.945 0.271) 7.963 22.786 ( 2.944 6.141 -1.176) 6.911 22.786 ( 2.944 6.141 1.176) 6.911 23.151 ( -3.065 -3.220 -1.859) 4.819 23.151 ( -3.065 -3.220 1.859) 4.819 105.163 ( 1.043 0.997 -0.192) 1.455 105.163 ( 1.043 0.997 0.192) 1.455 105.281 ( -1.086 -1.670 -0.372) 2.027 105.281 ( -1.086 -1.670 0.372) 2.027 ======================= Grid point 224 (75/75) ======================= q-point: ( 0.40 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 0.682 0.068 -1.846) 1.969 1.128 ( 0.682 0.068 1.846) 1.969 1.137 ( 1.064 -0.642 -2.035) 2.384 1.137 ( 1.064 -0.642 2.035) 2.384 1.260 ( 0.528 2.789 -0.799) 2.949 1.260 ( 0.528 2.789 0.799) 2.949 1.336 ( -1.224 -1.820 -1.387) 2.595 1.336 ( -1.224 -1.820 1.387) 2.595 2.006 ( 7.241 1.371 -0.784) 7.411 2.006 ( 7.241 1.371 0.784) 7.411 2.181 ( -6.778 -1.541 -1.509) 7.113 2.181 ( -6.778 -1.541 1.509) 7.113 4.336 ( 0.022 14.969 -0.195) 14.971 4.336 ( 0.022 14.969 0.195) 14.971 4.516 ( -0.540 -1.973 -0.248) 2.060 4.516 ( -0.540 -1.973 0.248) 2.060 4.750 ( 0.854 -0.232 -0.774) 1.175 4.750 ( 0.854 -0.232 0.774) 1.176 4.887 ( -0.900 -10.312 -0.574) 10.367 4.887 ( -0.900 -10.312 0.574) 10.367 7.015 ( 1.610 13.352 -1.359) 13.517 7.015 ( 1.610 13.352 1.359) 13.517 7.346 ( -3.119 -14.255 -1.494) 14.669 7.346 ( -3.119 -14.255 1.494) 14.669 8.255 ( 1.484 38.354 -0.960) 38.395 8.255 ( 1.484 38.354 0.960) 38.395 9.088 ( -0.391 -40.899 -0.830) 40.910 9.088 ( -0.391 -40.899 0.830) 40.910 9.950 ( -0.054 29.245 -0.646) 29.252 9.950 ( -0.054 29.245 0.646) 29.252 10.532 ( -1.227 -27.405 -1.004) 27.451 10.532 ( -1.227 -27.405 1.004) 27.451 11.951 ( 8.539 18.248 -0.927) 20.168 11.951 ( 8.539 18.248 0.927) 20.168 12.320 ( -7.167 2.800 -0.854) 7.742 12.320 ( -7.167 2.800 0.854) 7.742 13.490 ( -0.226 4.444 -0.698) 4.505 13.490 ( -0.226 4.444 0.698) 4.505 13.796 ( -0.040 -21.992 -0.072) 21.992 13.796 ( -0.040 -21.992 0.072) 21.992 15.263 ( 4.490 6.774 -0.916) 8.179 15.263 ( 4.490 6.774 0.916) 8.179 15.488 ( -3.266 -7.820 -1.087) 8.544 15.488 ( -3.266 -7.820 1.087) 8.544 16.051 ( -0.152 15.873 -1.772) 15.973 16.051 ( -0.152 15.873 1.772) 15.973 16.348 ( -0.298 -12.838 -1.644) 12.946 16.348 ( -0.298 -12.838 1.644) 12.946 21.869 ( 0.423 5.368 -0.112) 5.386 21.869 ( 0.423 5.368 0.112) 5.386 22.010 ( -0.330 -8.109 -0.121) 8.116 22.010 ( -0.330 -8.109 0.121) 8.116 22.851 ( 2.871 9.881 -0.776) 10.319 22.851 ( 2.871 9.881 0.776) 10.319 23.083 ( -2.947 -6.981 -1.038) 7.648 23.083 ( -2.947 -6.981 1.038) 7.648 105.187 ( 1.099 1.992 -0.149) 2.280 105.187 ( 1.099 1.992 0.149) 2.280 105.256 ( -1.126 -2.636 -0.216) 2.875 105.256 ( -1.126 -2.636 0.216) 2.875 =================== 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 3/21600 10.0 19.446 24.048 29.295 0.000 0.000 -0.000 3/21600 20.0 7.147 9.106 14.468 0.000 0.000 -0.000 3/21600 30.0 4.689 6.178 9.515 0.000 0.000 -0.000 3/21600 40.0 3.527 5.142 7.027 0.000 0.000 -0.000 3/21600 50.0 2.809 4.527 5.485 0.000 0.000 -0.000 3/21600 60.0 2.319 4.081 4.442 0.000 0.000 -0.000 3/21600 70.0 1.965 3.744 3.701 0.000 0.000 -0.000 3/21600 80.0 1.700 3.486 3.156 0.000 0.000 -0.000 3/21600 90.0 1.497 3.284 2.744 0.000 0.000 -0.000 3/21600 100.0 1.337 3.120 2.422 0.000 0.000 -0.000 3/21600 110.0 1.208 2.981 2.167 0.000 0.000 -0.000 3/21600 120.0 1.102 2.859 1.959 0.000 0.000 -0.000 3/21600 130.0 1.014 2.749 1.787 0.000 0.000 -0.000 3/21600 140.0 0.940 2.648 1.643 0.000 0.000 -0.000 3/21600 150.0 0.876 2.555 1.520 0.000 0.000 -0.000 3/21600 160.0 0.821 2.467 1.415 0.000 0.000 -0.000 3/21600 170.0 0.773 2.384 1.323 0.000 0.000 -0.000 3/21600 180.0 0.730 2.306 1.243 0.000 0.000 -0.000 3/21600 190.0 0.692 2.232 1.172 0.000 0.000 -0.000 3/21600 200.0 0.658 2.161 1.109 0.000 0.000 -0.000 3/21600 210.0 0.627 2.095 1.052 0.000 0.000 -0.000 3/21600 220.0 0.599 2.031 1.001 0.000 0.000 -0.000 3/21600 230.0 0.574 1.971 0.955 0.000 0.000 -0.000 3/21600 240.0 0.550 1.913 0.912 0.000 0.000 -0.000 3/21600 250.0 0.529 1.858 0.874 0.000 0.000 -0.000 3/21600 260.0 0.509 1.806 0.839 0.000 0.000 -0.000 3/21600 270.0 0.491 1.757 0.806 0.000 0.000 -0.000 3/21600 280.0 0.474 1.709 0.776 0.000 0.000 -0.000 3/21600 290.0 0.458 1.664 0.748 0.000 0.000 -0.000 3/21600 300.0 0.443 1.621 0.722 0.000 0.000 -0.000 3/21600 310.0 0.429 1.580 0.698 0.000 0.000 -0.000 3/21600 320.0 0.416 1.541 0.675 0.000 0.000 -0.000 3/21600 330.0 0.404 1.503 0.654 0.000 0.000 -0.000 3/21600 340.0 0.393 1.467 0.634 0.000 0.000 -0.000 3/21600 350.0 0.382 1.433 0.616 0.000 0.000 -0.000 3/21600 360.0 0.371 1.400 0.598 0.000 0.000 -0.000 3/21600 370.0 0.362 1.368 0.581 0.000 0.000 -0.000 3/21600 380.0 0.352 1.338 0.566 0.000 0.000 -0.000 3/21600 390.0 0.344 1.309 0.551 0.000 0.000 -0.000 3/21600 400.0 0.335 1.281 0.537 0.000 0.000 -0.000 3/21600 410.0 0.327 1.254 0.523 0.000 0.000 -0.000 3/21600 420.0 0.320 1.228 0.511 0.000 0.000 -0.000 3/21600 430.0 0.312 1.203 0.499 0.000 0.000 -0.000 3/21600 440.0 0.305 1.180 0.487 0.000 0.000 -0.000 3/21600 450.0 0.299 1.157 0.476 0.000 0.000 -0.000 3/21600 460.0 0.292 1.134 0.465 0.000 0.000 -0.000 3/21600 470.0 0.286 1.113 0.455 0.000 0.000 -0.000 3/21600 480.0 0.281 1.092 0.446 0.000 0.000 -0.000 3/21600 490.0 0.275 1.072 0.437 0.000 0.000 -0.000 3/21600 500.0 0.270 1.053 0.428 0.000 0.000 -0.000 3/21600 510.0 0.264 1.035 0.419 0.000 0.000 -0.000 3/21600 520.0 0.259 1.017 0.411 0.000 0.000 -0.000 3/21600 530.0 0.255 0.999 0.403 0.000 0.000 -0.000 3/21600 540.0 0.250 0.983 0.396 0.000 0.000 -0.000 3/21600 550.0 0.246 0.966 0.388 0.000 0.000 -0.000 3/21600 560.0 0.241 0.951 0.381 0.000 0.000 -0.000 3/21600 570.0 0.237 0.935 0.375 0.000 0.000 -0.000 3/21600 580.0 0.233 0.920 0.368 0.000 0.000 -0.000 3/21600 590.0 0.229 0.906 0.362 0.000 0.000 -0.000 3/21600 600.0 0.225 0.892 0.356 0.000 0.000 -0.000 3/21600 610.0 0.222 0.879 0.350 0.000 0.000 -0.000 3/21600 620.0 0.218 0.866 0.344 0.000 0.000 -0.000 3/21600 630.0 0.215 0.853 0.339 0.000 0.000 -0.000 3/21600 640.0 0.212 0.840 0.333 0.000 0.000 -0.000 3/21600 650.0 0.208 0.828 0.328 0.000 0.000 -0.000 3/21600 660.0 0.205 0.817 0.323 0.000 0.000 -0.000 3/21600 670.0 0.202 0.805 0.318 0.000 0.000 -0.000 3/21600 680.0 0.199 0.794 0.313 0.000 0.000 -0.000 3/21600 690.0 0.196 0.783 0.309 0.000 0.000 -0.000 3/21600 700.0 0.194 0.773 0.304 0.000 0.000 -0.000 3/21600 710.0 0.191 0.763 0.300 0.000 0.000 -0.000 3/21600 720.0 0.188 0.753 0.296 0.000 0.000 -0.000 3/21600 730.0 0.186 0.743 0.292 0.000 0.000 -0.000 3/21600 740.0 0.183 0.733 0.288 0.000 0.000 -0.000 3/21600 750.0 0.181 0.724 0.284 0.000 0.000 -0.000 3/21600 760.0 0.179 0.715 0.280 0.000 0.000 -0.000 3/21600 770.0 0.176 0.706 0.277 0.000 0.000 -0.000 3/21600 780.0 0.174 0.698 0.273 0.000 0.000 -0.000 3/21600 790.0 0.172 0.689 0.270 0.000 0.000 -0.000 3/21600 800.0 0.170 0.681 0.266 0.000 0.000 -0.000 3/21600 810.0 0.168 0.673 0.263 0.000 0.000 -0.000 3/21600 820.0 0.166 0.665 0.260 0.000 0.000 -0.000 3/21600 830.0 0.164 0.658 0.257 0.000 0.000 -0.000 3/21600 840.0 0.162 0.650 0.254 0.000 0.000 -0.000 3/21600 850.0 0.160 0.643 0.251 0.000 0.000 -0.000 3/21600 860.0 0.158 0.636 0.248 0.000 0.000 -0.000 3/21600 870.0 0.156 0.629 0.245 0.000 0.000 -0.000 3/21600 880.0 0.154 0.622 0.242 0.000 0.000 -0.000 3/21600 890.0 0.153 0.615 0.239 0.000 0.000 -0.000 3/21600 900.0 0.151 0.609 0.237 0.000 0.000 -0.000 3/21600 910.0 0.149 0.602 0.234 0.000 0.000 -0.000 3/21600 920.0 0.148 0.596 0.231 0.000 0.000 -0.000 3/21600 930.0 0.146 0.590 0.229 0.000 0.000 -0.000 3/21600 940.0 0.145 0.584 0.226 0.000 0.000 -0.000 3/21600 950.0 0.143 0.578 0.224 0.000 0.000 -0.000 3/21600 960.0 0.142 0.572 0.222 0.000 0.000 -0.000 3/21600 970.0 0.140 0.566 0.219 0.000 0.000 -0.000 3/21600 980.0 0.139 0.561 0.217 0.000 0.000 -0.000 3/21600 990.0 0.137 0.555 0.215 0.000 0.000 -0.000 3/21600 1000.0 0.136 0.550 0.213 0.000 0.000 -0.000 3/21600 Thermal conductivity related properties were written into "kappa-m598.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:09:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|