----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:28:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.341288584999999 4.341288584999999 4.319500285000000 b 4.341288584999999 -4.341288584999999 4.319500285000000 c 4.341288584999999 4.341288584999999 -4.319500285000000 Atomic positions (fractional): *1 La 0.00946504757213 0.62500000000000 0.88446504757213 138.905 2 La 0.74053495242787 0.12500000000000 0.11553495242787 138.905 3 La 0.37500000000000 0.25946504757213 0.38446504757213 138.905 4 La 0.87500000000000 0.99053495242787 0.61553495242787 138.905 *5 Pb 0.25000000000000 0.75000000000000 0.50000000000000 207.200 6 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 *7 S 0.63460989174103 0.72853574237640 0.75237074564576 32.065 8 S 0.11539010825897 0.36776085390472 0.59392585063537 32.065 9 S 0.77383500326935 0.52146425762359 0.40607414936463 32.065 10 S 0.63223914609528 0.22616499673065 0.74762925435424 32.065 11 S 0.11776085390472 0.36539010825897 0.09392585063537 32.065 12 S 0.47853574237640 0.88460989174103 0.25237074564576 32.065 13 S 0.27146425762360 0.02383500326935 0.90607414936463 32.065 14 S 0.97616499673065 0.88223914609528 0.24762925435424 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.682577169999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.682577169999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.639000570000000 Atomic positions (fractional): *1 La 0.75000000000000 0.13446504757213 0.87500000000000 138.905 > 1 2 La 0.75000000000000 0.36553495242787 0.37500000000000 138.905 > 2 3 La 0.13446504757213 0.25000000000000 0.12500000000000 138.905 > 3 4 La 0.36553495242787 0.25000000000000 0.62500000000000 138.905 > 4 5 La 0.25000000000000 0.63446504757213 0.37500000000000 138.905 > 1 6 La 0.25000000000000 0.86553495242787 0.87500000000000 138.905 > 2 7 La 0.63446504757213 0.75000000000000 0.62500000000000 138.905 > 3 8 La 0.86553495242787 0.75000000000000 0.12500000000000 138.905 > 4 *9 Pb 0.00000000000000 0.50000000000000 0.75000000000000 207.200 > 5 10 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 6 11 Pb 0.50000000000000 0.00000000000000 0.25000000000000 207.200 > 5 12 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 6 *13 S 0.42314829814056 0.32922244750519 0.30538744423584 32.065 > 7 14 S 0.42314829814056 0.17077755249481 0.94461255576416 32.065 > 8 15 S 0.07685170185944 0.32922244750519 0.44461255576416 32.065 > 9 16 S 0.17077755249481 0.57685170185944 0.05538744423584 32.065 > 10 17 S 0.17077755249481 0.92314829814056 0.19461255576416 32.065 > 11 18 S 0.32922244750519 0.92314829814056 0.55538744423584 32.065 > 12 19 S 0.32922244750519 0.57685170185944 0.69461255576416 32.065 > 13 20 S 0.07685170185944 0.17077755249481 0.80538744423584 32.065 > 14 21 S 0.92314829814056 0.82922244750519 0.80538744423584 32.065 > 7 22 S 0.92314829814056 0.67077755249481 0.44461255576416 32.065 > 8 23 S 0.57685170185944 0.82922244750519 0.94461255576416 32.065 > 9 24 S 0.67077755249481 0.07685170185944 0.55538744423584 32.065 > 10 25 S 0.67077755249481 0.42314829814056 0.69461255576416 32.065 > 11 26 S 0.82922244750519 0.42314829814056 0.05538744423584 32.065 > 12 27 S 0.82922244750519 0.07685170185944 0.19461255576416 32.065 > 13 28 S 0.57685170185944 0.67077755249481 0.30538744423584 32.065 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.682577169999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.682577169999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.278001140000001 Atomic positions (fractional): *1 La 0.75000000000000 0.13446504757213 0.43750000000000 138.905 > 1 2 La 0.75000000000000 0.13446504757213 0.93750000000000 138.905 > 1 3 La 0.75000000000000 0.36553495242787 0.18750000000000 138.905 > 2 4 La 0.75000000000000 0.36553495242787 0.68750000000000 138.905 > 2 5 La 0.13446504757213 0.25000000000000 0.06250000000000 138.905 > 3 6 La 0.13446504757213 0.25000000000000 0.56250000000000 138.905 > 3 7 La 0.36553495242787 0.25000000000000 0.31250000000000 138.905 > 4 8 La 0.36553495242787 0.25000000000000 0.81250000000000 138.905 > 4 9 La 0.25000000000000 0.63446504757213 0.18750000000000 138.905 > 1 10 La 0.25000000000000 0.63446504757213 0.68750000000000 138.905 > 1 11 La 0.25000000000000 0.86553495242787 0.43750000000000 138.905 > 2 12 La 0.25000000000000 0.86553495242787 0.93750000000000 138.905 > 2 13 La 0.63446504757213 0.75000000000000 0.31250000000000 138.905 > 3 14 La 0.63446504757213 0.75000000000000 0.81250000000000 138.905 > 3 15 La 0.86553495242787 0.75000000000000 0.06250000000000 138.905 > 4 16 La 0.86553495242787 0.75000000000000 0.56250000000000 138.905 > 4 *17 Pb 0.00000000000000 0.50000000000000 0.37500000000000 207.200 > 5 18 Pb 0.00000000000000 0.50000000000000 0.87500000000000 207.200 > 5 19 Pb 0.00000000000000 0.00000000000000 0.25000000000000 207.200 > 6 20 Pb 0.00000000000000 0.00000000000000 0.75000000000000 207.200 > 6 21 Pb 0.50000000000000 0.00000000000000 0.12500000000000 207.200 > 5 22 Pb 0.50000000000000 0.00000000000000 0.62500000000000 207.200 > 5 23 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 6 24 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 6 *25 S 0.42314829814056 0.32922244750519 0.15269372211792 32.065 > 7 26 S 0.42314829814056 0.32922244750519 0.65269372211792 32.065 > 7 27 S 0.42314829814056 0.17077755249481 0.47230627788208 32.065 > 8 28 S 0.42314829814056 0.17077755249481 0.97230627788208 32.065 > 8 29 S 0.07685170185944 0.32922244750519 0.22230627788208 32.065 > 9 30 S 0.07685170185944 0.32922244750519 0.72230627788208 32.065 > 9 31 S 0.17077755249481 0.57685170185944 0.02769372211792 32.065 > 10 32 S 0.17077755249481 0.57685170185944 0.52769372211792 32.065 > 10 33 S 0.17077755249481 0.92314829814056 0.09730627788208 32.065 > 11 34 S 0.17077755249481 0.92314829814056 0.59730627788208 32.065 > 11 35 S 0.32922244750519 0.92314829814056 0.27769372211792 32.065 > 12 36 S 0.32922244750519 0.92314829814056 0.77769372211792 32.065 > 12 37 S 0.32922244750519 0.57685170185944 0.34730627788208 32.065 > 13 38 S 0.32922244750519 0.57685170185944 0.84730627788208 32.065 > 13 39 S 0.07685170185944 0.17077755249481 0.40269372211792 32.065 > 14 40 S 0.07685170185944 0.17077755249481 0.90269372211792 32.065 > 14 41 S 0.92314829814056 0.82922244750519 0.40269372211792 32.065 > 7 42 S 0.92314829814056 0.82922244750519 0.90269372211792 32.065 > 7 43 S 0.92314829814056 0.67077755249481 0.22230627788208 32.065 > 8 44 S 0.92314829814056 0.67077755249481 0.72230627788208 32.065 > 8 45 S 0.57685170185944 0.82922244750519 0.47230627788208 32.065 > 9 46 S 0.57685170185944 0.82922244750519 0.97230627788208 32.065 > 9 47 S 0.67077755249481 0.07685170185944 0.27769372211792 32.065 > 10 48 S 0.67077755249481 0.07685170185944 0.77769372211792 32.065 > 10 49 S 0.67077755249481 0.42314829814056 0.34730627788208 32.065 > 11 50 S 0.67077755249481 0.42314829814056 0.84730627788208 32.065 > 11 51 S 0.82922244750519 0.42314829814056 0.02769372211792 32.065 > 12 52 S 0.82922244750519 0.42314829814056 0.52769372211792 32.065 > 12 53 S 0.82922244750519 0.07685170185944 0.09730627788208 32.065 > 13 54 S 0.82922244750519 0.07685170185944 0.59730627788208 32.065 > 13 55 S 0.57685170185944 0.67077755249481 0.15269372211792 32.065 > 14 56 S 0.57685170185944 0.67077755249481 0.65269372211792 32.065 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9232327 0.0000000 0.0000000 0.0000000 9.9232327 0.0000000 0.0000000 0.0000000 9.5760716 -------------------------- Born effective charges -------------------------- 1 La 4.0734106 0.0000000 0.1749990 0.0000000 4.2751747 0.0000000 0.0577543 0.0000000 4.3196041 2 La 4.0734106 0.0000000 -0.1749990 0.0000000 4.2751747 0.0000000 -0.0577543 0.0000000 4.3196041 3 La 4.2751747 0.0000000 0.0000000 0.0000000 4.0734106 0.1749990 0.0000000 0.0577543 4.3196041 4 La 4.2751747 0.0000000 0.0000000 0.0000000 4.0734106 -0.1749990 0.0000000 -0.0577543 4.3196041 5 Pb 4.1171319 0.2059558 0.0000000 -0.2059558 4.1171319 0.0000000 0.0000000 0.0000000 4.0596891 6 Pb 4.1171319 -0.2059558 0.0000000 0.2059558 4.1171319 0.0000000 0.0000000 0.0000000 4.0596891 7 S -3.0083780 0.2400417 -0.1670676 0.3169217 -3.2244807 0.2510148 -0.1796799 0.1970282 -3.1747243 8 S -3.0083780 -0.2400417 0.1670676 -0.3169217 -3.2244807 0.2510148 0.1796799 0.1970282 -3.1747243 9 S -3.0083780 -0.2400417 -0.1670676 -0.3169217 -3.2244807 -0.2510148 -0.1796799 -0.1970282 -3.1747243 10 S -3.2244807 0.3169217 -0.2510148 0.2400417 -3.0083780 0.1670676 -0.1970282 0.1796799 -3.1747243 11 S -3.2244807 -0.3169217 0.2510148 -0.2400417 -3.0083780 0.1670676 0.1970282 0.1796799 -3.1747243 12 S -3.2244807 0.3169217 0.2510148 0.2400417 -3.0083780 -0.1670676 0.1970282 -0.1796799 -3.1747243 13 S -3.2244807 -0.3169217 -0.2510148 -0.2400417 -3.0083780 -0.1670676 -0.1970282 -0.1796799 -3.1747243 14 S -3.0083780 0.2400417 0.1670676 0.3169217 -3.2244807 -0.2510148 0.1796799 -0.1970282 -3.1747243 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 4326/4326 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 474 Number of blocks in projector: 474 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (474, 457), data: False |-- (63, 60), data: True |-- (96, 93), data: True |-- (123, 118), data: True |-- (192, 186), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.261 Solver_block: 200 / 240 - Time: 0.252 Solver_block: 240 / 240 - Time: 0.181 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.771 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 4326/4326 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 474 Number of blocks in projector: 474 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (474, 457), data: False |-- (63, 60), data: True |-- (96, 93), data: True |-- (123, 118), data: True |-- (192, 186), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:28:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:28:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.341288584999999 4.341288584999999 4.319500285000000 b 4.341288584999999 -4.341288584999999 4.319500285000000 c 4.341288584999999 4.341288584999999 -4.319500285000000 Atomic positions (fractional): 1 La 0.00946504757213 0.62500000000000 0.88446504757213 138.905 2 La 0.74053495242787 0.12500000000000 0.11553495242787 138.905 3 La 0.37500000000000 0.25946504757213 0.38446504757213 138.905 4 La 0.87500000000000 0.99053495242787 0.61553495242787 138.905 5 Pb 0.25000000000000 0.75000000000000 0.50000000000000 207.200 6 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 7 S 0.63460989174103 0.72853574237640 0.75237074564576 32.065 8 S 0.11539010825897 0.36776085390472 0.59392585063537 32.065 9 S 0.77383500326935 0.52146425762359 0.40607414936463 32.065 10 S 0.63223914609528 0.22616499673065 0.74762925435424 32.065 11 S 0.11776085390472 0.36539010825897 0.09392585063537 32.065 12 S 0.47853574237640 0.88460989174103 0.25237074564576 32.065 13 S 0.27146425762360 0.02383500326935 0.90607414936463 32.065 14 S 0.97616499673065 0.88223914609528 0.24762925435424 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.682577169999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.682577169999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.278001140000001 Atomic positions (fractional): 1 La 0.75000000000000 0.13446504757213 0.43750000000000 138.905 > 1 2 La 0.75000000000000 0.13446504757213 0.93750000000000 138.905 > 1 3 La 0.75000000000000 0.36553495242787 0.18750000000000 138.905 > 3 4 La 0.75000000000000 0.36553495242787 0.68750000000000 138.905 > 3 5 La 0.13446504757213 0.25000000000000 0.06250000000000 138.905 > 5 6 La 0.13446504757213 0.25000000000000 0.56250000000000 138.905 > 5 7 La 0.36553495242787 0.25000000000000 0.31250000000000 138.905 > 7 8 La 0.36553495242787 0.25000000000000 0.81250000000000 138.905 > 7 9 La 0.25000000000000 0.63446504757213 0.18750000000000 138.905 > 1 10 La 0.25000000000000 0.63446504757213 0.68750000000000 138.905 > 1 11 La 0.25000000000000 0.86553495242787 0.43750000000000 138.905 > 3 12 La 0.25000000000000 0.86553495242787 0.93750000000000 138.905 > 3 13 La 0.63446504757213 0.75000000000000 0.31250000000000 138.905 > 5 14 La 0.63446504757213 0.75000000000000 0.81250000000000 138.905 > 5 15 La 0.86553495242787 0.75000000000000 0.06250000000000 138.905 > 7 16 La 0.86553495242787 0.75000000000000 0.56250000000000 138.905 > 7 17 Pb 0.00000000000000 0.50000000000000 0.37500000000000 207.200 > 17 18 Pb 0.00000000000000 0.50000000000000 0.87500000000000 207.200 > 17 19 Pb 0.00000000000000 0.00000000000000 0.25000000000000 207.200 > 19 20 Pb 0.00000000000000 0.00000000000000 0.75000000000000 207.200 > 19 21 Pb 0.50000000000000 0.00000000000000 0.12500000000000 207.200 > 17 22 Pb 0.50000000000000 0.00000000000000 0.62500000000000 207.200 > 17 23 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 19 24 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 19 25 S 0.42314829814056 0.32922244750519 0.15269372211792 32.065 > 25 26 S 0.42314829814056 0.32922244750519 0.65269372211792 32.065 > 25 27 S 0.42314829814056 0.17077755249481 0.47230627788208 32.065 > 27 28 S 0.42314829814056 0.17077755249481 0.97230627788208 32.065 > 27 29 S 0.07685170185944 0.32922244750519 0.22230627788208 32.065 > 29 30 S 0.07685170185944 0.32922244750519 0.72230627788208 32.065 > 29 31 S 0.17077755249481 0.57685170185944 0.02769372211792 32.065 > 31 32 S 0.17077755249481 0.57685170185944 0.52769372211792 32.065 > 31 33 S 0.17077755249481 0.92314829814056 0.09730627788208 32.065 > 33 34 S 0.17077755249481 0.92314829814056 0.59730627788208 32.065 > 33 35 S 0.32922244750519 0.92314829814056 0.27769372211792 32.065 > 35 36 S 0.32922244750519 0.92314829814056 0.77769372211792 32.065 > 35 37 S 0.32922244750519 0.57685170185944 0.34730627788208 32.065 > 37 38 S 0.32922244750519 0.57685170185944 0.84730627788208 32.065 > 37 39 S 0.07685170185944 0.17077755249481 0.40269372211792 32.065 > 39 40 S 0.07685170185944 0.17077755249481 0.90269372211792 32.065 > 39 41 S 0.92314829814056 0.82922244750519 0.40269372211792 32.065 > 25 42 S 0.92314829814056 0.82922244750519 0.90269372211792 32.065 > 25 43 S 0.92314829814056 0.67077755249481 0.22230627788208 32.065 > 27 44 S 0.92314829814056 0.67077755249481 0.72230627788208 32.065 > 27 45 S 0.57685170185944 0.82922244750519 0.47230627788208 32.065 > 29 46 S 0.57685170185944 0.82922244750519 0.97230627788208 32.065 > 29 47 S 0.67077755249481 0.07685170185944 0.27769372211792 32.065 > 31 48 S 0.67077755249481 0.07685170185944 0.77769372211792 32.065 > 31 49 S 0.67077755249481 0.42314829814056 0.34730627788208 32.065 > 33 50 S 0.67077755249481 0.42314829814056 0.84730627788208 32.065 > 33 51 S 0.82922244750519 0.42314829814056 0.02769372211792 32.065 > 35 52 S 0.82922244750519 0.42314829814056 0.52769372211792 32.065 > 35 53 S 0.82922244750519 0.07685170185944 0.09730627788208 32.065 > 37 54 S 0.82922244750519 0.07685170185944 0.59730627788208 32.065 > 37 55 S 0.57685170185944 0.67077755249481 0.15269372211792 32.065 > 39 56 S 0.57685170185944 0.67077755249481 0.65269372211792 32.065 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9232327 0.0000000 0.0000000 0.0000000 9.9232327 0.0000000 0.0000000 0.0000000 9.5760716 -------------------------- Born effective charges -------------------------- 1 La 4.0734106 0.0000000 0.1749990 0.0000000 4.2751747 0.0000000 0.0577543 0.0000000 4.3196041 2 La 4.0734106 0.0000000 -0.1749990 0.0000000 4.2751747 0.0000000 -0.0577543 0.0000000 4.3196041 3 La 4.2751747 0.0000000 0.0000000 0.0000000 4.0734106 0.1749990 0.0000000 0.0577543 4.3196041 4 La 4.2751747 0.0000000 0.0000000 0.0000000 4.0734106 -0.1749990 0.0000000 -0.0577543 4.3196041 5 Pb 4.1171319 0.2059558 0.0000000 -0.2059558 4.1171319 0.0000000 0.0000000 0.0000000 4.0596891 6 Pb 4.1171319 -0.2059558 0.0000000 0.2059558 4.1171319 0.0000000 0.0000000 0.0000000 4.0596891 7 S -3.0083780 0.2400417 -0.1670676 0.3169217 -3.2244807 0.2510148 -0.1796799 0.1970282 -3.1747243 8 S -3.0083780 -0.2400417 0.1670676 -0.3169217 -3.2244807 0.2510148 0.1796799 0.1970282 -3.1747243 9 S -3.0083780 -0.2400417 -0.1670676 -0.3169217 -3.2244807 -0.2510148 -0.1796799 -0.1970282 -3.1747243 10 S -3.2244807 0.3169217 -0.2510148 0.2400417 -3.0083780 0.1670676 -0.1970282 0.1796799 -3.1747243 11 S -3.2244807 -0.3169217 0.2510148 -0.2400417 -3.0083780 0.1670676 0.1970282 0.1796799 -3.1747243 12 S -3.2244807 0.3169217 0.2510148 0.2400417 -3.0083780 -0.1670676 0.1970282 -0.1796799 -3.1747243 13 S -3.2244807 -0.3169217 -0.2510148 -0.2400417 -3.0083780 -0.1670676 -0.1970282 -0.1796799 -3.1747243 14 S -3.0083780 0.2400417 0.1670676 0.3169217 -3.2244807 -0.2510148 0.1796799 -0.1970282 -3.1747243 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 09:29:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:29:02]------------------------- 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: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.341288584999999 4.341288584999999 4.319500285000000 b 4.341288584999999 -4.341288584999999 4.319500285000000 c 4.341288584999999 4.341288584999999 -4.319500285000000 Atomic positions (fractional): 1 La 0.00946504757213 0.62500000000000 0.88446504757213 138.905 2 La 0.74053495242787 0.12500000000000 0.11553495242787 138.905 3 La 0.37500000000000 0.25946504757213 0.38446504757213 138.905 4 La 0.87500000000000 0.99053495242787 0.61553495242787 138.905 5 Pb 0.25000000000000 0.75000000000000 0.50000000000000 207.200 6 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 7 S 0.63460989174103 0.72853574237640 0.75237074564576 32.065 8 S 0.11539010825897 0.36776085390472 0.59392585063537 32.065 9 S 0.77383500326935 0.52146425762359 0.40607414936463 32.065 10 S 0.63223914609528 0.22616499673065 0.74762925435424 32.065 11 S 0.11776085390472 0.36539010825897 0.09392585063537 32.065 12 S 0.47853574237640 0.88460989174103 0.25237074564576 32.065 13 S 0.27146425762360 0.02383500326935 0.90607414936463 32.065 14 S 0.97616499673065 0.88223914609528 0.24762925435424 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.682577169999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.682577169999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.278001140000001 Atomic positions (fractional): 1 La 0.75000000000000 0.13446504757213 0.43750000000000 138.905 > 1 2 La 0.75000000000000 0.13446504757213 0.93750000000000 138.905 > 1 3 La 0.75000000000000 0.36553495242787 0.18750000000000 138.905 > 3 4 La 0.75000000000000 0.36553495242787 0.68750000000000 138.905 > 3 5 La 0.13446504757213 0.25000000000000 0.06250000000000 138.905 > 5 6 La 0.13446504757213 0.25000000000000 0.56250000000000 138.905 > 5 7 La 0.36553495242787 0.25000000000000 0.31250000000000 138.905 > 7 8 La 0.36553495242787 0.25000000000000 0.81250000000000 138.905 > 7 9 La 0.25000000000000 0.63446504757213 0.18750000000000 138.905 > 1 10 La 0.25000000000000 0.63446504757213 0.68750000000000 138.905 > 1 11 La 0.25000000000000 0.86553495242787 0.43750000000000 138.905 > 3 12 La 0.25000000000000 0.86553495242787 0.93750000000000 138.905 > 3 13 La 0.63446504757213 0.75000000000000 0.31250000000000 138.905 > 5 14 La 0.63446504757213 0.75000000000000 0.81250000000000 138.905 > 5 15 La 0.86553495242787 0.75000000000000 0.06250000000000 138.905 > 7 16 La 0.86553495242787 0.75000000000000 0.56250000000000 138.905 > 7 17 Pb 0.00000000000000 0.50000000000000 0.37500000000000 207.200 > 17 18 Pb 0.00000000000000 0.50000000000000 0.87500000000000 207.200 > 17 19 Pb 0.00000000000000 0.00000000000000 0.25000000000000 207.200 > 19 20 Pb 0.00000000000000 0.00000000000000 0.75000000000000 207.200 > 19 21 Pb 0.50000000000000 0.00000000000000 0.12500000000000 207.200 > 17 22 Pb 0.50000000000000 0.00000000000000 0.62500000000000 207.200 > 17 23 Pb 0.50000000000000 0.50000000000000 0.00000000000000 207.200 > 19 24 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 > 19 25 S 0.42314829814056 0.32922244750519 0.15269372211792 32.065 > 25 26 S 0.42314829814056 0.32922244750519 0.65269372211792 32.065 > 25 27 S 0.42314829814056 0.17077755249481 0.47230627788208 32.065 > 27 28 S 0.42314829814056 0.17077755249481 0.97230627788208 32.065 > 27 29 S 0.07685170185944 0.32922244750519 0.22230627788208 32.065 > 29 30 S 0.07685170185944 0.32922244750519 0.72230627788208 32.065 > 29 31 S 0.17077755249481 0.57685170185944 0.02769372211792 32.065 > 31 32 S 0.17077755249481 0.57685170185944 0.52769372211792 32.065 > 31 33 S 0.17077755249481 0.92314829814056 0.09730627788208 32.065 > 33 34 S 0.17077755249481 0.92314829814056 0.59730627788208 32.065 > 33 35 S 0.32922244750519 0.92314829814056 0.27769372211792 32.065 > 35 36 S 0.32922244750519 0.92314829814056 0.77769372211792 32.065 > 35 37 S 0.32922244750519 0.57685170185944 0.34730627788208 32.065 > 37 38 S 0.32922244750519 0.57685170185944 0.84730627788208 32.065 > 37 39 S 0.07685170185944 0.17077755249481 0.40269372211792 32.065 > 39 40 S 0.07685170185944 0.17077755249481 0.90269372211792 32.065 > 39 41 S 0.92314829814056 0.82922244750519 0.40269372211792 32.065 > 25 42 S 0.92314829814056 0.82922244750519 0.90269372211792 32.065 > 25 43 S 0.92314829814056 0.67077755249481 0.22230627788208 32.065 > 27 44 S 0.92314829814056 0.67077755249481 0.72230627788208 32.065 > 27 45 S 0.57685170185944 0.82922244750519 0.47230627788208 32.065 > 29 46 S 0.57685170185944 0.82922244750519 0.97230627788208 32.065 > 29 47 S 0.67077755249481 0.07685170185944 0.27769372211792 32.065 > 31 48 S 0.67077755249481 0.07685170185944 0.77769372211792 32.065 > 31 49 S 0.67077755249481 0.42314829814056 0.34730627788208 32.065 > 33 50 S 0.67077755249481 0.42314829814056 0.84730627788208 32.065 > 33 51 S 0.82922244750519 0.42314829814056 0.02769372211792 32.065 > 35 52 S 0.82922244750519 0.42314829814056 0.52769372211792 32.065 > 35 53 S 0.82922244750519 0.07685170185944 0.09730627788208 32.065 > 37 54 S 0.82922244750519 0.07685170185944 0.59730627788208 32.065 > 37 55 S 0.57685170185944 0.67077755249481 0.15269372211792 32.065 > 39 56 S 0.57685170185944 0.67077755249481 0.65269372211792 32.065 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.9232327 0.0000000 0.0000000 0.0000000 9.9232327 0.0000000 0.0000000 0.0000000 9.5760716 -------------------------- Born effective charges -------------------------- 1 La 4.0734106 0.0000000 0.1749990 0.0000000 4.2751747 0.0000000 0.0577543 0.0000000 4.3196041 2 La 4.0734106 0.0000000 -0.1749990 0.0000000 4.2751747 0.0000000 -0.0577543 0.0000000 4.3196041 3 La 4.2751747 0.0000000 0.0000000 0.0000000 4.0734106 0.1749990 0.0000000 0.0577543 4.3196041 4 La 4.2751747 0.0000000 0.0000000 0.0000000 4.0734106 -0.1749990 0.0000000 -0.0577543 4.3196041 5 Pb 4.1171319 0.2059558 0.0000000 -0.2059558 4.1171319 0.0000000 0.0000000 0.0000000 4.0596891 6 Pb 4.1171319 -0.2059558 0.0000000 0.2059558 4.1171319 0.0000000 0.0000000 0.0000000 4.0596891 7 S -3.0083780 0.2400417 -0.1670676 0.3169217 -3.2244807 0.2510148 -0.1796799 0.1970282 -3.1747243 8 S -3.0083780 -0.2400417 0.1670676 -0.3169217 -3.2244807 0.2510148 0.1796799 0.1970282 -3.1747243 9 S -3.0083780 -0.2400417 -0.1670676 -0.3169217 -3.2244807 -0.2510148 -0.1796799 -0.1970282 -3.1747243 10 S -3.2244807 0.3169217 -0.2510148 0.2400417 -3.0083780 0.1670676 -0.1970282 0.1796799 -3.1747243 11 S -3.2244807 -0.3169217 0.2510148 -0.2400417 -3.0083780 0.1670676 0.1970282 0.1796799 -3.1747243 12 S -3.2244807 0.3169217 0.2510148 0.2400417 -3.0083780 -0.1670676 0.1970282 -0.1796799 -3.1747243 13 S -3.2244807 -0.3169217 -0.2510148 -0.2400417 -3.0083780 -0.1670676 -0.1970282 -0.1796799 -3.1747243 14 S -3.0083780 0.2400417 0.1670676 0.3169217 -3.2244807 -0.2510148 0.1796799 -0.1970282 -3.1747243 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 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: 0.60, Number of G-points: 321, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/59) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.700 ( -0.000 -0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 -0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 -0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.416 ( -0.000 0.000 0.000) 0.000 3.444 ( 0.000 0.000 0.000) 0.000 3.444 ( -0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.337 ( 0.000 0.000 0.000) 0.000 4.337 ( 0.000 0.000 0.000) 0.000 4.900 ( -0.000 0.000 0.000) 0.000 5.246 ( 0.000 0.000 -0.000) 0.000 5.434 ( 0.000 0.000 0.000) 0.000 5.459 ( 0.000 0.000 0.000) 0.000 5.459 ( 0.000 0.000 0.000) 0.000 5.472 ( 0.000 0.000 0.000) 0.000 5.709 ( -0.000 -0.000 0.000) 0.000 5.709 ( 0.000 0.000 0.000) 0.000 6.216 ( 0.000 0.000 0.000) 0.000 6.328 ( 0.000 0.000 0.000) 0.000 6.471 ( 0.000 0.000 -0.000) 0.000 6.651 ( -0.000 -0.000 0.000) 0.000 6.651 ( 0.000 0.000 0.000) 0.000 6.913 ( 0.000 0.000 0.000) 0.000 7.241 ( -0.000 -0.000 -0.000) 0.000 7.262 ( 0.000 -0.000 -0.000) 0.000 7.932 ( 0.000 0.000 0.000) 0.000 8.014 ( 0.000 0.000 0.000) 0.000 8.014 ( 0.000 -0.000 0.000) 0.000 8.281 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/59) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 0.000 11.683 17.607) 21.131 0.463 ( 0.000 14.954 14.606) 20.903 0.856 ( 0.000 22.200 33.061) 39.823 1.307 ( 0.000 0.855 0.335) 0.919 1.697 ( 0.000 -0.981 0.883) 1.320 1.719 ( 0.000 1.987 -0.275) 2.006 1.855 ( 0.000 -3.881 7.624) 8.555 2.022 ( 0.000 -0.139 0.424) 0.447 2.076 ( -0.000 -1.713 -1.776) 2.467 2.524 ( -0.000 3.388 -3.150) 4.626 2.632 ( 0.000 -1.057 3.827) 3.970 3.067 ( -0.000 -7.649 -5.346) 9.332 3.162 ( -0.000 -4.517 -2.562) 5.193 3.315 ( -0.000 6.941 -8.968) 11.340 3.435 ( 0.000 -0.811 0.784) 1.128 3.489 ( 0.000 2.961 2.745) 4.038 3.760 ( -0.000 12.929 -14.984) 19.791 3.885 ( 0.000 -4.869 6.158) 7.850 4.169 ( -0.000 -1.031 -7.093) 7.168 4.246 ( -0.000 5.369 -11.569) 12.754 4.403 ( 0.000 0.432 4.236) 4.258 4.428 ( 0.000 5.494 -0.532) 5.520 4.994 ( 0.000 -3.965 4.025) 5.650 5.265 ( 0.000 -0.236 2.941) 2.950 5.412 ( -0.000 -2.966 -0.495) 3.007 5.470 ( 0.000 0.859 0.383) 0.941 5.484 ( 0.000 1.632 1.275) 2.071 5.710 ( 0.000 0.002 1.519) 1.519 5.726 ( 0.000 1.628 1.026) 1.924 6.138 ( -0.000 -6.346 -2.582) 6.851 6.324 ( 0.000 0.867 0.328) 0.927 6.467 ( -0.000 0.993 -1.507) 1.805 6.641 ( -0.000 -0.356 -0.065) 0.362 6.745 ( 0.000 11.213 -1.282) 11.286 6.920 ( 0.000 -0.123 1.153) 1.160 7.226 ( -0.000 -1.503 -0.434) 1.565 7.231 ( -0.000 -1.398 -2.227) 2.629 7.906 ( -0.000 -1.842 -1.968) 2.695 7.956 ( -0.000 -6.782 4.734) 8.271 7.999 ( -0.000 -1.583 -0.162) 1.592 8.231 ( -0.000 -10.742 4.872) 11.796 8.391 ( 0.000 -1.225 3.646) 3.846 ======================= Grid point 2 (3/59) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 0.000 10.734 13.938) 17.592 0.849 ( 0.000 11.362 12.274) 16.725 1.310 ( 0.000 0.358 1.595) 1.634 1.498 ( 0.000 8.147 15.827) 17.801 1.697 ( 0.000 -0.483 0.595) 0.766 1.731 ( -0.000 0.689 -1.984) 2.100 1.934 ( 0.000 -0.809 5.421) 5.481 2.007 ( 0.000 0.394 2.506) 2.537 2.158 ( 0.000 9.245 9.049) 12.936 2.528 ( 0.000 3.743 -2.493) 4.497 2.693 ( 0.000 -0.690 6.392) 6.430 2.909 ( -0.000 -1.922 -6.499) 6.777 3.052 ( -0.000 -3.792 -3.885) 5.429 3.226 ( -0.000 0.833 -9.803) 9.838 3.422 ( -0.000 -1.810 0.530) 1.886 3.535 ( -0.000 -1.133 0.781) 1.377 3.719 ( -0.000 4.988 -8.156) 9.560 3.891 ( -0.000 -5.561 3.587) 6.617 4.024 ( -0.000 -3.722 -7.194) 8.100 4.177 ( -0.000 3.946 -7.463) 8.442 4.437 ( 0.000 -0.549 1.760) 1.844 4.511 ( 0.000 3.140 2.252) 3.863 4.998 ( 0.000 -2.902 3.716) 4.715 5.309 ( 0.000 -1.015 0.778) 1.279 5.347 ( -0.000 -3.483 1.285) 3.712 5.473 ( -0.000 0.228 -0.705) 0.741 5.547 ( 0.000 2.539 2.476) 3.547 5.740 ( 0.000 0.137 1.972) 1.977 5.792 ( 0.000 3.328 3.001) 4.481 6.017 ( -0.000 -4.701 -2.176) 5.180 6.353 ( 0.000 1.916 0.818) 2.084 6.462 ( -0.000 2.206 -2.313) 3.197 6.633 ( -0.000 -0.000 -0.595) 0.595 6.864 ( 0.000 6.058 -1.602) 6.266 6.953 ( 0.000 2.819 1.425) 3.159 7.154 ( -0.000 -0.816 -4.412) 4.487 7.220 ( 0.000 0.515 0.300) 0.596 7.814 ( -0.000 -7.748 -1.132) 7.831 7.921 ( -0.000 -2.522 -0.038) 2.522 7.984 ( 0.000 -2.912 2.784) 4.029 8.129 ( -0.000 -7.413 -0.206) 7.416 8.411 ( -0.000 1.401 -1.406) 1.984 ======================= Grid point 3 (4/59) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 0.000 5.890 7.869) 9.829 1.167 ( 0.000 9.920 10.802) 14.666 1.308 ( -0.000 -0.818 -1.084) 1.358 1.630 ( -0.000 -3.652 -0.543) 3.692 1.654 ( -0.000 -1.814 -1.280) 2.220 1.702 ( -0.000 0.055 -0.719) 0.721 1.970 ( 0.000 0.266 2.362) 2.377 2.102 ( 0.000 1.389 4.865) 5.059 2.422 ( 0.000 6.722 1.886) 6.981 2.706 ( 0.000 6.941 8.148) 10.704 2.775 ( 0.000 -0.032 6.683) 6.684 2.827 ( 0.000 2.770 -0.244) 2.780 2.971 ( -0.000 3.637 -4.123) 5.498 3.098 ( -0.000 -2.922 -4.224) 5.137 3.412 ( -0.000 -1.280 0.720) 1.468 3.499 ( -0.000 -2.958 0.618) 3.022 3.650 ( -0.000 0.080 -8.189) 8.189 3.772 ( -0.000 -7.647 -6.084) 9.772 3.915 ( -0.000 -3.197 -0.148) 3.200 4.137 ( -0.000 2.405 -4.400) 5.014 4.454 ( 0.000 -0.185 1.440) 1.452 4.572 ( 0.000 2.384 0.475) 2.431 5.025 ( 0.000 -1.282 4.226) 4.416 5.216 ( -0.000 -3.724 -4.041) 5.495 5.392 ( 0.000 -0.401 4.217) 4.236 5.461 ( -0.000 0.578 -1.632) 1.732 5.617 ( 0.000 2.236 2.009) 3.006 5.761 ( 0.000 -0.890 2.072) 2.255 5.867 ( 0.000 1.146 0.116) 1.152 5.956 ( -0.000 -0.251 -0.242) 0.348 6.414 ( 0.000 2.482 3.352) 4.171 6.461 ( -0.000 1.797 -1.916) 2.627 6.627 ( -0.000 0.051 -0.096) 0.108 6.848 ( -0.000 -3.276 -2.538) 4.144 7.022 ( 0.000 3.044 1.579) 3.429 7.121 ( -0.000 2.512 -2.473) 3.525 7.257 ( 0.000 6.228 -1.561) 6.421 7.669 ( -0.000 -10.687 0.414) 10.695 7.888 ( -0.000 -1.089 -0.737) 1.315 7.957 ( -0.000 -6.190 1.154) 6.296 8.066 ( 0.000 1.106 -0.461) 1.199 8.391 ( -0.000 0.045 -2.408) 2.408 ======================= Grid point 4 (5/59) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 -0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.448 ( -0.000 -0.000 -0.000) 0.000 1.663 ( 0.000 -0.000 0.000) 0.000 1.695 ( -0.000 0.000 -0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 -0.000) 0.000 3.157 ( 0.000 -0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.515 ( -0.000 0.000 -0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.895 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.592 ( 0.000 0.000 0.000) 0.000 5.067 ( -0.000 0.000 -0.000) 0.000 5.136 ( 0.000 0.000 0.000) 0.000 5.429 ( 0.000 0.000 0.000) 0.000 5.446 ( -0.000 0.000 -0.000) 0.000 5.650 ( 0.000 0.000 0.000) 0.000 5.784 ( 0.000 0.000 0.000) 0.000 5.842 ( 0.000 0.000 0.000) 0.000 5.971 ( 0.000 0.000 0.000) 0.000 6.459 ( 0.000 0.000 0.000) 0.000 6.478 ( 0.000 0.000 0.000) 0.000 6.628 ( 0.000 0.000 0.000) 0.000 6.778 ( 0.000 0.000 0.000) 0.000 7.078 ( -0.000 -0.000 -0.000) 0.000 7.105 ( 0.000 0.000 0.000) 0.000 7.317 ( 0.000 0.000 0.000) 0.000 7.573 ( 0.000 0.000 0.000) 0.000 7.875 ( 0.000 0.000 0.000) 0.000 7.906 ( 0.000 0.000 0.000) 0.000 8.085 ( 0.000 0.000 0.000) 0.000 8.367 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/59) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 6.952 6.952 15.164) 18.072 0.756 ( 7.537 7.537 15.624) 18.914 1.315 ( 0.788 0.788 0.155) 1.125 1.408 ( 6.798 6.798 26.377) 28.075 1.696 ( -1.167 -1.167 0.507) 1.726 1.728 ( 1.014 1.014 -0.676) 1.586 1.949 ( 0.304 0.304 6.707) 6.721 2.049 ( 0.235 0.235 2.400) 2.423 2.057 ( 0.409 0.409 3.220) 3.272 2.495 ( 3.101 3.101 -2.469) 5.033 2.701 ( -0.704 -0.704 5.977) 6.060 2.932 ( -3.248 -3.248 -7.280) 8.608 3.085 ( -2.034 -2.034 -5.167) 5.914 3.201 ( 2.710 2.710 -10.374) 11.060 3.469 ( 1.634 1.634 -0.453) 2.355 3.537 ( 0.733 0.733 2.102) 2.343 3.638 ( 4.705 4.705 -8.908) 11.118 3.929 ( -4.359 -4.359 3.688) 7.183 4.100 ( 1.080 1.080 -5.168) 5.389 4.104 ( 2.709 2.709 -9.691) 10.420 4.461 ( -0.642 -0.642 3.111) 3.241 4.473 ( -0.551 -0.551 4.537) 4.604 5.028 ( -2.074 -2.074 3.618) 4.658 5.307 ( -1.324 -1.324 4.014) 4.428 5.399 ( -2.964 -2.964 -0.863) 4.280 5.443 ( -1.479 -1.479 0.106) 2.095 5.528 ( 1.262 1.262 2.989) 3.482 5.744 ( 0.599 0.599 1.900) 2.080 5.765 ( 1.872 1.872 3.101) 4.077 6.064 ( -3.044 -3.044 -4.099) 5.944 6.316 ( -1.733 -1.733 2.999) 3.873 6.444 ( 1.301 1.301 -2.793) 3.345 6.701 ( 3.250 3.250 -2.153) 5.076 6.738 ( 5.842 5.842 -0.632) 8.286 6.952 ( 0.532 0.532 2.526) 2.636 7.163 ( -0.965 -0.965 -5.593) 5.757 7.221 ( -0.359 -0.359 0.141) 0.526 7.837 ( 0.535 0.535 -6.219) 6.265 7.972 ( -2.090 -2.090 1.110) 3.157 7.983 ( -0.982 -0.982 -0.453) 1.460 8.294 ( -0.952 -0.952 0.511) 1.440 8.328 ( -7.696 -7.696 1.535) 10.991 ======================= Grid point 11 (7/59) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 3.206 6.355 10.585) 12.756 1.069 ( 4.286 7.146 12.709) 15.197 1.323 ( 1.556 0.685 -0.888) 1.918 1.645 ( -1.732 -0.644 3.583) 4.032 1.677 ( -0.473 -2.282 -0.546) 2.394 1.706 ( -0.576 -0.837 -2.091) 2.324 2.005 ( 0.696 -2.437 4.559) 5.216 2.100 ( 1.941 0.609 5.522) 5.884 2.285 ( 0.214 9.586 5.827) 11.220 2.629 ( 6.480 8.461 13.432) 17.146 2.762 ( 0.021 2.382 -1.107) 2.627 2.810 ( -1.928 -2.949 -1.355) 3.775 2.972 ( -0.218 -1.240 -6.481) 6.603 3.105 ( 0.696 1.507 -6.057) 6.280 3.461 ( 4.252 -0.613 -0.798) 4.370 3.538 ( -1.984 -3.502 0.471) 4.052 3.592 ( -0.528 4.822 -7.564) 8.986 3.866 ( -1.925 -4.777 -3.627) 6.299 3.981 ( 4.212 -1.957 -5.629) 7.297 4.088 ( -1.380 3.018 -2.937) 4.431 4.474 ( -0.284 -2.650 3.074) 4.068 4.531 ( -2.285 0.601 2.888) 3.731 5.051 ( -1.157 -2.661 4.639) 5.471 5.281 ( -0.685 -6.214 -1.789) 6.502 5.364 ( -4.685 -0.097 1.784) 5.014 5.432 ( -2.241 -0.346 -0.327) 2.291 5.600 ( 0.707 1.106 4.135) 4.338 5.776 ( 0.535 -0.282 1.762) 1.863 5.843 ( 0.753 2.095 2.446) 3.307 5.965 ( -1.501 -2.123 -3.426) 4.301 6.376 ( -0.563 1.601 5.168) 5.439 6.435 ( 1.119 2.307 -1.650) 3.049 6.679 ( 5.981 -0.338 -1.415) 6.155 6.832 ( 0.099 5.933 -3.229) 6.756 7.004 ( 2.302 1.225 2.809) 3.833 7.075 ( 0.114 2.751 -5.281) 5.956 7.218 ( -0.068 0.200 -0.686) 0.717 7.748 ( -0.459 -1.648 -5.097) 5.376 7.933 ( 0.816 -3.576 0.693) 3.733 7.995 ( -2.749 0.369 1.534) 3.169 8.148 ( 2.401 -10.679 -1.250) 11.017 8.329 ( -6.491 2.095 -2.305) 7.200 ======================= Grid point 12 (8/59) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 1.928 2.688 4.928) 5.935 1.280 ( 0.791 0.388 -0.476) 1.001 1.355 ( 2.771 5.750 8.163) 10.362 1.551 ( 0.308 -6.198 -5.832) 8.516 1.650 ( -1.743 -0.314 -1.894) 2.593 1.687 ( -2.412 -1.441 1.513) 3.191 2.038 ( 2.865 -2.296 3.988) 5.421 2.168 ( 3.159 0.501 1.258) 3.437 2.456 ( -2.453 7.417 5.282) 9.430 2.620 ( -1.296 -3.455 -8.112) 8.912 2.850 ( 0.414 4.332 -1.275) 4.535 2.877 ( 0.650 1.527 -3.758) 4.108 3.060 ( 1.399 -1.147 1.483) 2.339 3.076 ( 3.947 9.733 13.643) 17.217 3.429 ( 1.409 -2.035 -0.597) 2.546 3.511 ( -0.563 -0.169 -1.002) 1.161 3.518 ( -1.462 -2.450 -5.118) 5.860 3.702 ( 3.120 -4.073 -5.950) 7.856 3.900 ( 1.726 0.694 -4.032) 4.441 4.104 ( -1.347 1.506 0.671) 2.129 4.480 ( -0.644 -2.765 2.831) 4.010 4.573 ( -2.508 -0.180 2.488) 3.537 5.088 ( -0.491 -2.189 4.695) 5.203 5.158 ( -1.018 -4.946 -2.568) 5.664 5.379 ( -5.083 1.762 -2.109) 5.779 5.429 ( -2.652 -1.176 1.639) 3.332 5.663 ( 1.093 -0.441 3.120) 3.336 5.789 ( 0.087 -0.249 0.234) 0.352 5.847 ( -0.103 -1.126 -1.036) 1.533 5.942 ( -2.331 1.330 0.084) 2.685 6.460 ( 1.970 1.971 0.691) 2.871 6.484 ( 2.075 1.392 3.894) 4.627 6.657 ( 4.126 0.275 -1.517) 4.404 6.773 ( -1.247 -0.277 -5.792) 5.931 7.075 ( 3.867 3.858 1.092) 5.571 7.113 ( 0.281 1.699 1.243) 2.124 7.220 ( -0.070 6.381 -3.177) 7.128 7.646 ( -1.373 -6.101 -1.128) 6.355 7.903 ( 0.095 -2.433 0.626) 2.514 7.953 ( 0.909 -6.036 -1.130) 6.208 8.071 ( 0.497 1.216 0.323) 1.353 8.318 ( -5.022 1.714 -2.007) 5.674 ======================= Grid point 13 (9/59) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 2.543 -3.973 -4.532) 6.541 1.276 ( -0.072 -1.803 -2.083) 2.756 1.351 ( 3.499 -5.829 -4.512) 8.159 1.567 ( 0.254 4.797 6.611) 8.172 1.619 ( -1.185 1.312 -2.239) 2.853 1.689 ( -2.893 -0.926 0.963) 3.187 2.030 ( 3.135 -4.225 1.050) 5.365 2.144 ( 3.250 -1.406 -3.783) 5.182 2.473 ( -1.413 -2.898 -3.131) 4.494 2.656 ( -3.589 4.940 5.166) 7.998 2.822 ( 2.111 4.431 -4.721) 6.810 2.903 ( 2.140 -6.094 -3.787) 7.487 3.003 ( 0.125 4.198 -2.074) 4.684 3.140 ( 1.928 -12.421 -2.783) 12.874 3.412 ( 0.598 0.492 0.448) 0.895 3.456 ( 1.455 4.159 -1.329) 4.602 3.587 ( -1.714 3.764 7.493) 8.559 3.695 ( 1.174 5.381 1.192) 5.635 3.893 ( 3.394 3.764 -0.725) 5.120 4.147 ( -1.249 0.140 3.451) 3.673 4.470 ( -0.517 -3.106 1.710) 3.583 4.592 ( -2.450 -2.613 2.471) 4.352 5.035 ( 0.146 -2.870 -3.088) 4.218 5.171 ( -1.724 0.628 5.194) 5.508 5.353 ( -3.926 1.215 -4.165) 5.851 5.441 ( -3.739 -0.904 1.668) 4.193 5.663 ( 0.803 -3.224 0.245) 3.331 5.755 ( 0.597 0.656 -2.457) 2.612 5.869 ( -0.323 0.226 1.981) 2.020 5.948 ( -1.509 -0.020 -0.443) 1.573 6.455 ( 0.801 -2.796 -3.776) 4.767 6.490 ( 2.054 -0.854 1.010) 2.443 6.650 ( 2.968 1.626 -0.741) 3.464 6.787 ( 0.392 4.639 2.172) 5.137 7.070 ( 1.565 -1.881 -2.373) 3.409 7.150 ( 2.326 0.031 2.754) 3.605 7.311 ( 0.404 5.409 -0.887) 5.496 7.550 ( -1.894 -2.423 -1.360) 3.363 7.866 ( -0.652 2.389 -2.717) 3.676 7.930 ( 1.590 -0.985 2.218) 2.902 8.079 ( 0.327 -0.252 0.040) 0.415 8.341 ( -4.543 1.904 1.324) 5.101 ======================= Grid point 14 (10/59) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 4.742 -9.224 -7.706) 12.921 1.041 ( 3.432 -10.908 -9.309) 14.745 1.331 ( 2.557 -0.077 -0.547) 2.616 1.564 ( 0.847 -0.156 -5.487) 5.554 1.670 ( -3.191 -0.192 -0.237) 3.205 1.734 ( -0.177 1.570 4.560) 4.826 1.959 ( 2.501 -3.432 -2.116) 4.744 2.049 ( 2.356 -2.029 -3.928) 5.010 2.339 ( -0.100 -13.007 -8.990) 15.812 2.606 ( 4.435 -4.927 -4.880) 8.232 2.684 ( -0.549 0.517 -5.084) 5.139 2.905 ( -0.392 -0.860 5.589) 5.668 2.999 ( -1.292 0.450 0.302) 1.401 3.172 ( -1.342 6.743 7.118) 9.897 3.429 ( 4.312 2.456 -0.935) 5.050 3.514 ( -0.138 2.186 2.187) 3.095 3.697 ( -3.203 3.916 0.512) 5.085 3.805 ( -1.771 3.672 2.003) 4.543 3.998 ( 5.404 6.058 4.412) 9.239 4.202 ( -1.210 -0.528 4.319) 4.516 4.448 ( -0.054 -2.245 0.739) 2.364 4.565 ( -1.747 -5.629 2.445) 6.381 4.972 ( -0.138 0.148 -2.872) 2.879 5.262 ( -2.909 1.545 3.004) 4.458 5.310 ( -1.734 1.260 -2.366) 3.193 5.446 ( -3.993 -0.786 0.749) 4.138 5.596 ( 0.765 -3.598 -1.573) 4.001 5.751 ( 1.363 0.474 -0.602) 1.564 5.843 ( 0.376 -2.622 -2.495) 3.639 5.961 ( -0.121 2.342 0.324) 2.367 6.361 ( -2.582 -3.495 -2.009) 4.787 6.490 ( 0.099 -1.420 1.600) 2.142 6.682 ( 5.196 1.691 1.293) 5.615 6.874 ( 1.587 2.507 0.900) 3.101 7.025 ( 1.617 -1.574 -0.063) 2.258 7.167 ( 0.936 -2.040 2.071) 3.054 7.271 ( 0.121 -7.302 0.633) 7.330 7.602 ( -1.843 15.093 -6.976) 16.729 7.895 ( -1.052 4.007 -0.637) 4.191 7.940 ( -0.324 0.402 -0.349) 0.623 8.104 ( 2.585 1.260 2.822) 4.029 8.381 ( -5.212 -0.556 1.899) 5.575 ======================= Grid point 15 (11/59) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 10.070 -13.232 -9.124) 18.967 0.742 ( 6.923 -13.922 -7.996) 17.483 1.253 ( 9.376 -11.714 -11.842) 19.115 1.351 ( 1.008 -8.809 -3.626) 9.579 1.669 ( -1.706 1.282 -0.407) 2.173 1.764 ( 1.022 -2.654 1.135) 3.062 1.883 ( 3.179 -2.635 -4.423) 6.051 2.004 ( 0.813 0.972 -0.320) 1.307 2.055 ( -1.161 -3.389 -3.623) 5.095 2.577 ( 0.428 -2.098 2.018) 2.943 2.617 ( -0.121 -0.252 -3.355) 3.366 2.966 ( -2.043 2.287 3.269) 4.482 3.065 ( -2.403 5.524 0.344) 6.034 3.370 ( -0.107 1.750 9.140) 9.307 3.465 ( 4.583 2.086 1.072) 5.148 3.535 ( 0.500 -1.722 0.027) 1.793 3.749 ( -1.924 7.184 -5.358) 9.166 3.850 ( -3.049 -1.969 4.758) 5.985 4.153 ( 4.046 6.050 4.083) 8.345 4.254 ( -2.254 -0.193 3.432) 4.110 4.408 ( -0.563 -1.475 -3.602) 3.933 4.546 ( 0.610 -6.422 9.220) 11.253 4.948 ( -0.215 1.537 -2.703) 3.117 5.245 ( -2.362 0.546 -2.797) 3.701 5.375 ( -0.192 2.403 3.241) 4.039 5.441 ( -4.624 -0.828 0.212) 4.702 5.528 ( 1.907 -2.795 -1.283) 3.619 5.735 ( 1.925 -0.839 -0.792) 2.244 5.766 ( 0.977 -2.947 -1.705) 3.542 6.030 ( -1.131 5.956 0.864) 6.123 6.292 ( -5.887 -3.031 -1.093) 6.711 6.495 ( 0.988 -1.199 1.360) 2.064 6.723 ( 8.021 1.129 1.211) 8.190 6.876 ( -0.137 -4.896 1.066) 5.012 6.972 ( 3.118 -6.200 0.546) 6.961 7.187 ( -1.166 1.693 1.312) 2.439 7.208 ( -0.722 -0.327 -0.843) 1.157 7.705 ( -2.705 15.256 -10.133) 18.513 7.940 ( -0.467 0.928 1.083) 1.500 7.954 ( -1.330 2.974 -0.383) 3.280 8.177 ( 4.883 4.028 1.295) 6.461 8.364 ( -7.135 -4.691 0.559) 8.558 ======================= Grid point 16 (12/59) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 14.599 -14.599 -0.000) 20.646 0.448 ( 14.659 -14.659 -0.000) 20.731 0.762 ( 25.117 -25.117 -0.000) 35.520 1.306 ( 0.558 -0.558 -0.000) 0.790 1.691 ( -1.353 1.353 0.000) 1.913 1.730 ( 1.966 -1.966 -0.000) 2.780 1.787 ( 3.218 -3.218 -0.000) 4.551 2.028 ( 0.366 -0.366 -0.000) 0.518 2.057 ( -4.135 4.135 0.000) 5.848 2.561 ( 1.916 -1.916 -0.000) 2.709 2.598 ( -0.754 0.754 0.000) 1.066 3.054 ( -5.347 5.347 0.000) 7.562 3.144 ( -4.498 4.498 0.000) 6.361 3.430 ( 3.079 -3.079 -0.000) 4.354 3.476 ( 3.220 -3.220 -0.000) 4.553 3.489 ( 3.215 -3.215 -0.000) 4.547 3.782 ( -5.692 5.692 0.000) 8.050 3.905 ( -1.258 1.258 0.000) 1.778 4.262 ( 0.699 -0.699 -0.000) 0.988 4.283 ( -2.861 2.861 0.000) 4.047 4.337 ( 0.171 -0.171 -0.000) 0.242 4.636 ( -0.286 0.286 0.000) 0.405 4.917 ( 0.796 -0.796 -0.000) 1.125 5.235 ( -0.844 0.844 0.000) 1.194 5.433 ( -1.693 1.693 0.000) 2.394 5.441 ( -0.701 0.701 0.000) 0.992 5.480 ( 1.857 -1.857 -0.000) 2.627 5.714 ( 1.767 -1.767 -0.000) 2.499 5.721 ( 0.889 -0.889 -0.000) 1.257 6.128 ( -4.691 4.691 0.000) 6.634 6.267 ( -2.686 2.686 0.000) 3.799 6.488 ( 1.134 -1.134 -0.000) 1.604 6.746 ( 4.259 -4.259 -0.000) 6.022 6.747 ( 6.436 -6.436 -0.000) 9.102 6.923 ( 1.524 -1.524 -0.000) 2.156 7.216 ( -1.486 1.486 0.000) 2.101 7.230 ( -2.011 2.011 0.000) 2.844 7.758 ( -6.117 6.117 0.000) 8.651 7.956 ( 0.156 -0.156 -0.000) 0.221 7.990 ( -1.745 1.745 0.000) 2.468 8.250 ( 1.169 -1.169 -0.000) 1.653 8.275 ( -0.349 0.349 0.000) 0.493 ======================= Grid point 19 (13/59) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 3.039 3.039 6.293) 7.621 1.274 ( 2.224 2.224 4.349) 5.367 1.346 ( 3.076 3.076 3.231) 5.419 1.604 ( -2.335 -2.335 -2.665) 4.244 1.640 ( -1.999 -1.999 -2.930) 4.072 1.673 ( -2.102 -2.102 0.608) 3.034 2.093 ( 0.488 0.488 5.508) 5.551 2.200 ( 1.276 1.276 4.920) 5.240 2.355 ( 4.015 4.015 1.560) 5.889 2.643 ( -2.339 -2.339 -7.488) 8.186 2.811 ( 2.270 2.270 -1.623) 3.597 2.861 ( 1.392 1.392 -7.757) 8.003 3.024 ( 7.870 7.870 18.879) 21.915 3.096 ( 0.729 0.729 1.443) 1.773 3.478 ( -3.970 -3.970 -1.465) 5.803 3.488 ( 2.313 2.313 -3.209) 4.582 3.514 ( 1.717 1.717 -4.010) 4.688 3.772 ( -2.396 -2.396 -4.942) 5.992 3.924 ( 2.296 2.296 -8.809) 9.389 4.062 ( -0.459 -0.459 1.685) 1.806 4.510 ( -1.798 -1.798 3.819) 4.588 4.544 ( -2.767 -2.767 4.236) 5.767 5.098 ( -2.254 -2.254 5.151) 6.058 5.243 ( -3.118 -3.118 -2.242) 4.946 5.271 ( -3.433 -3.433 -1.510) 5.084 5.416 ( -2.250 -2.250 1.208) 3.403 5.679 ( 0.431 0.431 5.120) 5.156 5.787 ( 0.026 0.026 -0.988) 0.988 5.879 ( 0.193 0.193 1.406) 1.432 5.889 ( -1.675 -1.675 -2.694) 3.587 6.460 ( 2.738 2.738 1.166) 4.044 6.489 ( 2.480 2.480 6.935) 7.771 6.718 ( 2.442 2.442 -2.543) 4.288 6.744 ( 0.570 0.570 -9.243) 9.278 7.053 ( 6.414 6.414 -2.915) 9.527 7.096 ( 1.721 1.721 4.729) 5.319 7.194 ( -0.439 -0.439 -1.943) 2.039 7.674 ( -1.863 -1.863 -2.660) 3.744 7.928 ( -3.883 -3.883 -0.681) 5.534 7.998 ( 0.784 0.784 2.043) 2.324 8.130 ( -1.691 -1.691 -2.151) 3.216 8.211 ( -2.505 -2.505 -2.263) 4.204 ======================= Grid point 20 (14/59) ======================= q-point: (-0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 1.957 -0.706 -3.485) 4.059 1.287 ( 1.643 1.138 1.195) 2.329 1.464 ( 1.486 -2.135 -0.533) 2.655 1.524 ( -0.008 0.259 3.097) 3.107 1.592 ( -1.493 -0.582 -1.360) 2.102 1.654 ( -3.531 -1.256 0.329) 3.762 2.145 ( 2.627 -3.649 3.771) 5.868 2.227 ( 4.303 -1.466 -1.917) 4.934 2.462 ( -0.202 4.204 -0.476) 4.236 2.549 ( -2.475 0.561 2.742) 3.736 2.787 ( 2.332 3.711 -6.171) 7.569 2.844 ( 0.065 6.616 -2.916) 7.230 3.091 ( 3.394 -4.005 -1.067) 5.358 3.282 ( -0.156 -1.497 3.504) 3.814 3.419 ( 2.117 -0.754 -3.396) 4.072 3.454 ( 1.148 0.156 -0.839) 1.430 3.521 ( 0.195 2.730 1.831) 3.292 3.672 ( 0.898 -0.169 -2.558) 2.716 3.867 ( 2.059 5.225 -3.729) 6.741 4.113 ( -0.194 1.815 3.098) 3.596 4.524 ( -0.833 -4.941 4.636) 6.826 4.576 ( -4.422 -2.203 4.724) 6.836 5.103 ( -0.733 -5.384 -1.599) 5.664 5.157 ( -1.137 -2.814 3.968) 4.996 5.250 ( -6.351 1.973 -2.623) 7.150 5.402 ( -4.137 -2.361 1.905) 5.130 5.726 ( 1.452 -2.486 1.248) 3.138 5.755 ( 0.165 0.486 -2.391) 2.445 5.861 ( -0.326 -0.077 1.789) 1.820 5.910 ( -2.002 0.969 1.160) 2.509 6.510 ( 2.984 -0.367 -1.726) 3.466 6.541 ( 2.376 0.020 -3.093) 3.900 6.661 ( 3.054 1.251 -0.962) 3.437 6.729 ( 0.338 4.611 0.448) 4.645 7.110 ( 3.718 2.191 -2.784) 5.135 7.165 ( 2.969 7.090 -1.699) 7.872 7.207 ( 1.089 1.662 3.802) 4.290 7.610 ( -3.444 -6.390 0.926) 7.318 7.828 ( -3.102 -1.531 -5.324) 6.349 7.997 ( 1.630 -3.210 -0.782) 3.684 8.100 ( 2.961 -0.693 1.700) 3.484 8.220 ( -6.042 3.581 1.196) 7.125 ======================= Grid point 21 (15/59) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 3.567 -3.971 -4.905) 7.249 1.224 ( 2.475 -6.590 -5.292) 8.807 1.390 ( 4.513 -1.266 -0.232) 4.693 1.562 ( 0.301 0.201 -2.609) 2.634 1.613 ( -4.271 0.968 1.198) 4.540 1.677 ( -2.753 2.465 3.721) 5.244 2.091 ( 3.343 -6.975 -0.006) 7.735 2.133 ( 3.332 -3.554 -3.997) 6.301 2.454 ( 2.534 -2.661 0.291) 3.686 2.648 ( -0.587 2.841 -0.393) 2.928 2.777 ( 3.808 0.146 -7.007) 7.976 2.897 ( 0.181 -0.635 0.952) 1.159 2.975 ( -0.293 1.963 -1.926) 2.766 3.141 ( 1.298 -8.634 -0.715) 8.760 3.409 ( -3.104 3.676 0.249) 4.818 3.486 ( 2.807 3.698 -1.412) 4.853 3.587 ( 0.486 5.847 -1.896) 6.166 3.725 ( -3.579 3.027 3.040) 5.587 3.970 ( 4.367 7.713 3.057) 9.376 4.178 ( -0.192 1.325 2.128) 2.514 4.506 ( -0.036 -5.505 3.474) 6.510 4.601 ( -3.404 -4.087 4.875) 7.215 4.996 ( -0.004 -3.624 -2.505) 4.406 5.183 ( -6.388 0.518 -0.544) 6.432 5.263 ( -1.394 1.053 2.821) 3.318 5.400 ( -4.688 -2.053 1.716) 5.398 5.666 ( 1.793 -2.826 -1.506) 3.670 5.759 ( 1.159 0.543 0.568) 1.400 5.872 ( 0.297 -0.960 -0.541) 1.141 5.941 ( 0.008 1.271 0.249) 1.295 6.399 ( 0.465 -3.529 -4.431) 5.683 6.507 ( 0.019 -0.880 -1.605) 1.830 6.700 ( 3.052 2.505 1.950) 4.403 6.840 ( 0.971 5.602 2.256) 6.117 7.071 ( 3.709 -0.299 -2.172) 4.309 7.233 ( 4.605 -0.734 1.872) 5.025 7.301 ( 0.043 8.883 -1.674) 9.040 7.488 ( -3.039 -9.048 -1.101) 9.608 7.795 ( -2.192 5.455 -3.379) 6.781 7.929 ( -2.617 -1.412 -2.642) 3.978 8.140 ( 3.943 0.502 3.558) 5.334 8.296 ( -4.981 1.641 2.753) 5.923 ======================= Grid point 22 (16/59) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 6.810 -8.532 -5.006) 12.009 1.019 ( 7.099 -10.288 -4.628) 13.328 1.371 ( 4.385 -1.394 -0.650) 4.647 1.519 ( 1.201 -1.086 -3.245) 3.627 1.628 ( -1.923 0.036 0.655) 2.032 1.772 ( -2.202 2.291 2.720) 4.183 1.978 ( 3.746 -5.912 -1.590) 7.177 2.042 ( 1.394 -2.560 -1.965) 3.515 2.272 ( 9.941 -16.042 -6.759) 20.046 2.612 ( 3.075 -1.016 -2.874) 4.330 2.638 ( 0.586 -1.583 -1.293) 2.127 2.946 ( -1.324 3.245 0.758) 3.586 2.971 ( -1.300 -2.469 0.688) 2.874 3.239 ( -5.416 8.625 7.772) 12.812 3.475 ( 0.392 4.912 -0.793) 4.991 3.512 ( -1.888 2.663 -1.263) 3.501 3.642 ( 1.612 6.142 -3.363) 7.185 3.801 ( -5.045 0.458 3.964) 6.432 4.117 ( 4.182 6.675 1.817) 8.084 4.211 ( -2.649 0.703 0.961) 2.905 4.460 ( 1.652 -4.790 0.185) 5.070 4.613 ( -1.339 -3.962 5.414) 6.841 4.937 ( -0.273 -0.488 -1.553) 1.651 5.172 ( -5.507 1.638 -1.982) 6.077 5.340 ( -0.560 1.519 3.426) 3.789 5.390 ( -4.178 -1.525 1.170) 4.599 5.614 ( 3.320 -3.282 0.019) 4.668 5.771 ( 1.353 -0.220 0.229) 1.390 5.825 ( 1.600 -2.496 -1.593) 3.365 5.958 ( 0.173 2.858 -0.836) 2.982 6.290 ( -1.787 -4.610 -2.370) 5.483 6.506 ( -0.771 0.418 1.035) 1.356 6.759 ( 1.771 1.942 1.397) 2.977 6.931 ( 2.736 3.089 1.111) 4.273 7.059 ( 2.418 0.034 0.280) 2.434 7.203 ( 3.077 -3.970 0.111) 5.024 7.291 ( 1.890 -9.719 0.543) 9.916 7.452 ( -3.841 12.566 -6.547) 14.680 7.848 ( -3.007 5.858 -1.439) 6.741 7.902 ( -3.833 1.269 -0.789) 4.114 8.205 ( 4.839 2.315 2.318) 5.843 8.325 ( -5.319 -2.505 1.815) 6.153 ======================= Grid point 23 (17/59) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 11.786 -11.786 -0.000) 16.667 0.820 ( 10.792 -10.792 -0.000) 15.262 1.342 ( 2.089 -2.089 -0.000) 2.954 1.372 ( 14.244 -14.244 -0.000) 20.144 1.642 ( -1.642 1.642 0.000) 2.322 1.792 ( 1.496 -1.496 -0.000) 2.116 1.900 ( 3.244 -3.244 -0.000) 4.588 2.019 ( -0.735 0.735 0.000) 1.039 2.034 ( 6.760 -6.760 -0.000) 9.560 2.593 ( 0.792 -0.792 -0.000) 1.120 2.603 ( 0.933 -0.933 -0.000) 1.319 2.961 ( -0.913 0.913 0.000) 1.292 3.014 ( -4.271 4.271 0.000) 6.040 3.427 ( -4.380 4.380 0.000) 6.195 3.507 ( -2.285 2.285 0.000) 3.232 3.537 ( -0.488 0.488 0.000) 0.690 3.652 ( -1.313 1.313 0.000) 1.857 3.853 ( -2.277 2.277 0.000) 3.221 4.199 ( -2.400 2.400 0.000) 3.394 4.242 ( -2.133 2.133 0.000) 3.017 4.388 ( 3.574 -3.574 -0.000) 5.054 4.635 ( 0.230 -0.230 -0.000) 0.326 4.926 ( -0.182 0.182 0.000) 0.257 5.188 ( -2.614 2.614 0.000) 3.697 5.375 ( -1.940 1.940 0.000) 2.744 5.411 ( -1.042 1.042 0.000) 1.473 5.564 ( 3.569 -3.569 -0.000) 5.047 5.758 ( 1.492 -1.492 -0.000) 2.110 5.775 ( 2.344 -2.344 -0.000) 3.315 6.005 ( -3.365 3.365 0.000) 4.759 6.226 ( 0.213 -0.213 -0.000) 0.302 6.517 ( 0.414 -0.414 -0.000) 0.585 6.791 ( -0.448 0.448 0.000) 0.633 6.930 ( 4.819 -4.819 -0.000) 6.815 7.038 ( 4.178 -4.178 -0.000) 5.909 7.176 ( -0.463 0.463 0.000) 0.654 7.193 ( 1.679 -1.679 -0.000) 2.374 7.551 ( -7.934 7.934 0.000) 11.220 7.910 ( -3.872 3.872 0.000) 5.476 7.928 ( -2.161 2.161 0.000) 3.056 8.267 ( -0.055 0.055 0.000) 0.078 8.281 ( 0.811 -0.811 -0.000) 1.147 ======================= Grid point 28 (18/59) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 0.741 0.741 -3.887) 4.026 1.281 ( -0.344 -0.344 -3.728) 3.760 1.496 ( 0.567 0.567 0.255) 0.841 1.500 ( -0.097 -0.097 0.139) 0.196 1.606 ( -0.679 -0.679 1.681) 1.936 1.607 ( -2.351 -2.351 -0.305) 3.339 2.179 ( -2.007 -2.007 0.070) 2.839 2.199 ( -1.500 -1.500 -3.560) 4.144 2.532 ( 4.485 4.485 2.214) 6.718 2.583 ( 1.023 1.023 4.390) 4.622 2.770 ( 2.526 2.526 -1.059) 3.727 2.814 ( 2.437 2.437 -2.247) 4.115 3.096 ( 0.805 0.805 -4.371) 4.517 3.218 ( -2.347 -2.347 -5.061) 6.052 3.393 ( -1.782 -1.782 -3.103) 3.998 3.412 ( -2.228 -2.228 -3.924) 5.032 3.583 ( 3.187 3.187 2.618) 5.213 3.636 ( 1.332 1.332 -1.300) 2.289 3.939 ( 6.670 6.670 4.096) 10.284 4.168 ( 1.007 1.007 1.848) 2.333 4.575 ( -4.034 -4.034 5.227) 7.737 4.582 ( -2.990 -2.990 5.106) 6.630 5.065 ( -2.964 -2.964 -1.538) 4.466 5.085 ( -3.304 -3.304 -3.573) 5.882 5.247 ( -0.001 -0.001 4.831) 4.831 5.380 ( -3.616 -3.616 2.703) 5.784 5.701 ( 1.232 1.232 -2.611) 3.139 5.771 ( -0.769 -0.769 0.904) 1.414 5.888 ( 0.735 0.735 1.780) 2.061 5.918 ( 0.143 0.143 0.700) 0.729 6.443 ( 0.161 0.161 -5.724) 5.729 6.508 ( -0.884 -0.884 -4.508) 4.678 6.735 ( 2.978 2.978 1.820) 4.588 6.766 ( 2.184 2.184 3.155) 4.415 7.140 ( 3.066 3.066 -2.548) 5.029 7.157 ( 5.344 5.344 -3.649) 8.393 7.309 ( 1.432 1.432 5.435) 5.800 7.559 ( -7.238 -7.238 1.730) 10.382 7.724 ( 1.441 1.441 -5.225) 5.608 7.916 ( -3.519 -3.519 -5.799) 7.642 8.195 ( 1.269 1.269 3.741) 4.149 8.214 ( 0.575 0.575 3.872) 3.956 ======================= Grid point 30 (19/59) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 3.482 -3.263 -3.138) 5.712 1.193 ( 1.767 -3.315 -3.617) 5.215 1.461 ( 5.441 -1.594 0.112) 5.671 1.537 ( 0.579 -3.289 -1.354) 3.603 1.575 ( -2.778 3.004 1.069) 4.229 1.652 ( -5.702 4.129 1.135) 7.131 2.110 ( 1.659 -4.254 -1.838) 4.922 2.120 ( 0.242 -4.311 -1.547) 4.587 2.571 ( 7.710 -3.633 3.490) 9.210 2.648 ( 1.893 1.618 -1.042) 2.700 2.767 ( 6.577 -4.440 -2.785) 8.410 2.912 ( -1.934 2.952 2.654) 4.416 2.944 ( 1.155 -1.938 -2.997) 3.751 3.140 ( -1.334 -1.328 -1.221) 2.244 3.310 ( -3.786 5.957 -5.165) 8.747 3.404 ( -9.351 2.515 -1.251) 9.763 3.640 ( 5.666 2.384 0.328) 6.156 3.709 ( -1.682 4.437 2.290) 5.269 4.091 ( 4.143 5.038 3.543) 7.423 4.177 ( -1.319 -0.117 -0.775) 1.534 4.562 ( 1.129 -5.201 2.825) 6.026 4.622 ( -3.317 -1.643 3.828) 5.324 4.966 ( 0.516 -3.651 -1.711) 4.065 5.057 ( -6.185 1.777 -1.755) 6.670 5.319 ( 0.044 0.724 3.688) 3.759 5.366 ( -3.065 -2.264 1.429) 4.070 5.699 ( 3.457 -1.013 0.741) 3.678 5.770 ( -0.861 0.503 0.475) 1.105 5.885 ( 2.381 -1.808 -0.726) 3.077 5.933 ( -0.168 1.862 -1.391) 2.330 6.361 ( 1.905 -4.326 -2.508) 5.351 6.457 ( -3.344 1.929 -1.246) 4.057 6.775 ( 3.126 -0.382 1.704) 3.581 6.861 ( -1.587 5.359 1.211) 5.719 7.107 ( 4.853 -0.531 -1.872) 5.229 7.232 ( -2.593 9.261 -3.170) 10.127 7.357 ( 6.499 -4.170 2.498) 8.116 7.463 ( -1.135 -8.170 1.424) 8.370 7.722 ( -1.470 4.719 -2.662) 5.614 7.807 ( -6.331 0.449 -3.639) 7.316 8.243 ( 3.165 0.443 2.486) 4.049 8.284 ( -2.204 0.575 2.375) 3.291 ======================= Grid point 31 (20/59) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 5.978 -5.978 -0.000) 8.454 1.090 ( 6.950 -6.950 -0.000) 9.828 1.428 ( 3.721 -3.721 -0.000) 5.263 1.498 ( -0.272 0.272 0.000) 0.385 1.618 ( -1.487 1.487 0.000) 2.103 1.739 ( -5.165 5.165 0.000) 7.304 2.029 ( 5.094 -5.094 -0.000) 7.205 2.047 ( 2.724 -2.724 -0.000) 3.853 2.442 ( 17.492 -17.492 -0.000) 24.738 2.634 ( 2.144 -2.144 -0.000) 3.032 2.636 ( 1.630 -1.630 -0.000) 2.305 2.911 ( -2.548 2.548 0.000) 3.604 2.986 ( 1.197 -1.197 -0.000) 1.693 3.212 ( -7.108 7.108 0.000) 10.053 3.381 ( -7.923 7.923 0.000) 11.205 3.450 ( -5.215 5.215 0.000) 7.376 3.652 ( 1.140 -1.140 -0.000) 1.612 3.781 ( -2.614 2.614 0.000) 3.697 4.157 ( -0.670 0.670 0.000) 0.947 4.180 ( -1.656 1.656 0.000) 2.342 4.511 ( 4.305 -4.305 -0.000) 6.088 4.640 ( -0.164 0.164 0.000) 0.231 4.925 ( 0.551 -0.551 -0.000) 0.779 5.085 ( -4.141 4.141 0.000) 5.856 5.341 ( -0.323 0.323 0.000) 0.456 5.381 ( -1.061 1.061 0.000) 1.501 5.670 ( 3.507 -3.507 -0.000) 4.959 5.787 ( 0.099 -0.099 -0.000) 0.140 5.844 ( 2.423 -2.423 -0.000) 3.426 5.940 ( -1.312 1.312 0.000) 1.855 6.279 ( 3.192 -3.192 -0.000) 4.514 6.491 ( -2.401 2.401 0.000) 3.396 6.781 ( 0.401 -0.401 -0.000) 0.566 6.936 ( -3.161 3.161 0.000) 4.471 7.083 ( 1.064 -1.064 -0.000) 1.505 7.284 ( 6.091 -6.091 -0.000) 8.614 7.327 ( -6.596 6.596 0.000) 9.328 7.357 ( 7.175 -7.175 -0.000) 10.146 7.774 ( -5.201 5.201 0.000) 7.356 7.831 ( -4.494 4.494 0.000) 6.355 8.273 ( 0.415 -0.415 -0.000) 0.586 8.293 ( 0.052 -0.052 -0.000) 0.074 ======================= Grid point 39 (21/59) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 1.334 -1.334 -0.000) 1.886 1.170 ( -1.334 1.334 0.000) 1.886 1.535 ( 2.660 -2.660 -0.000) 3.762 1.535 ( -2.660 2.660 0.000) 3.762 1.571 ( 4.429 -4.429 -0.000) 6.263 1.571 ( -4.429 4.429 0.000) 6.263 2.107 ( 0.221 -0.221 -0.000) 0.312 2.107 ( -0.221 0.221 0.000) 0.312 2.654 ( 0.961 -0.961 -0.000) 1.359 2.654 ( -0.961 0.961 0.000) 1.359 2.910 ( 3.352 -3.352 -0.000) 4.741 2.910 ( -3.352 3.352 0.000) 4.741 2.971 ( 14.939 -14.939 -0.000) 21.126 2.971 ( -14.939 14.939 0.000) 21.126 3.282 ( 4.957 -4.957 -0.000) 7.010 3.282 ( -4.957 4.957 0.000) 7.010 3.707 ( 2.430 -2.430 -0.000) 3.437 3.707 ( -2.430 2.430 0.000) 3.437 4.153 ( 0.343 -0.343 -0.000) 0.485 4.153 ( -0.343 0.343 0.000) 0.485 4.608 ( 2.247 -2.247 -0.000) 3.178 4.608 ( -2.247 2.247 0.000) 3.178 4.976 ( 3.026 -3.026 -0.000) 4.279 4.976 ( -3.026 3.026 0.000) 4.279 5.351 ( 0.874 -0.874 -0.000) 1.236 5.351 ( -0.874 0.874 0.000) 1.236 5.754 ( 2.209 -2.209 -0.000) 3.124 5.754 ( -2.209 2.209 0.000) 3.124 5.905 ( 1.582 -1.582 -0.000) 2.237 5.905 ( -1.582 1.582 0.000) 2.237 6.390 ( 4.137 -4.137 -0.000) 5.850 6.390 ( -4.137 4.137 0.000) 5.850 6.834 ( 3.173 -3.173 -0.000) 4.488 6.834 ( -3.173 3.173 0.000) 4.488 7.156 ( 4.215 -4.215 -0.000) 5.961 7.156 ( -4.215 4.215 0.000) 5.961 7.458 ( 2.941 -2.941 -0.000) 4.160 7.458 ( -2.941 2.941 0.000) 4.160 7.700 ( 2.685 -2.685 -0.000) 3.797 7.700 ( -2.685 2.685 0.000) 3.797 8.287 ( 0.436 -0.436 -0.000) 0.617 8.287 ( -0.436 0.436 0.000) 0.617 ======================= Grid point 78 (22/59) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 8.577 8.577 8.423) 14.768 0.989 ( 7.745 7.745 9.986) 14.822 1.354 ( 1.952 1.952 0.239) 2.771 1.561 ( 2.719 2.719 7.192) 8.156 1.643 ( -2.439 -2.439 0.620) 3.504 1.744 ( -0.580 -0.580 -3.313) 3.413 1.961 ( 1.405 1.405 2.928) 3.538 2.063 ( 1.143 1.143 3.361) 3.730 2.216 ( 9.566 9.566 10.872) 17.355 2.603 ( 4.908 4.908 3.673) 7.853 2.686 ( -0.322 -0.322 5.518) 5.537 2.884 ( 0.105 0.105 -5.550) 5.552 3.008 ( -3.090 -3.090 -1.700) 4.689 3.206 ( -2.648 -2.648 -8.298) 9.104 3.510 ( -2.081 -2.081 -1.452) 3.281 3.523 ( 1.716 1.716 0.433) 2.466 3.700 ( -0.274 -0.274 -7.689) 7.699 3.804 ( -4.226 -4.226 3.990) 7.187 4.117 ( 0.079 0.079 -5.356) 5.357 4.169 ( 0.952 0.952 -6.007) 6.156 4.452 ( -0.451 -0.451 2.652) 2.728 4.478 ( 1.787 1.787 -3.053) 3.963 4.978 ( -1.164 -1.164 3.056) 3.471 5.242 ( -3.233 -3.233 2.680) 5.300 5.319 ( -2.306 -2.306 -3.295) 4.637 5.389 ( -2.116 -2.116 0.805) 3.099 5.578 ( 2.332 2.332 1.550) 3.644 5.769 ( 0.845 0.845 0.920) 1.508 5.823 ( 1.775 1.775 2.483) 3.531 5.984 ( -1.930 -1.930 -2.179) 3.493 6.302 ( 1.144 1.144 4.836) 5.099 6.480 ( 0.949 0.949 -1.928) 2.350 6.759 ( 0.298 0.298 -1.288) 1.355 6.900 ( 3.704 3.704 -2.169) 5.670 7.014 ( 3.713 3.713 0.290) 5.259 7.145 ( 1.117 1.117 -2.750) 3.172 7.224 ( 1.061 1.061 0.465) 1.571 7.714 ( -8.889 -8.889 3.898) 13.162 7.917 ( -1.394 -1.394 -0.248) 1.987 7.939 ( -2.167 -2.167 1.752) 3.530 8.210 ( -0.926 -0.926 -3.309) 3.558 8.259 ( -1.281 -1.281 -0.815) 1.987 ======================= Grid point 79 (23/59) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 5.028 5.291 5.430) 9.098 1.224 ( 3.329 5.670 8.212) 10.520 1.373 ( 3.494 1.445 -0.454) 3.808 1.599 ( -2.847 -1.597 -1.453) 3.573 1.622 ( -1.579 -2.395 1.147) 3.089 1.658 ( -2.319 -2.547 -3.354) 4.807 2.037 ( 3.612 2.292 2.909) 5.174 2.158 ( 2.522 2.884 5.070) 6.354 2.409 ( 2.263 5.069 1.484) 5.747 2.681 ( -3.043 -4.679 -4.086) 6.917 2.851 ( 2.691 3.820 1.205) 4.825 2.886 ( 4.493 3.934 10.451) 12.037 2.967 ( 1.548 6.386 2.140) 6.910 3.101 ( 0.323 -1.357 -1.453) 2.015 3.433 ( -2.045 -3.746 -1.736) 4.607 3.530 ( 2.804 -0.668 -0.401) 2.910 3.601 ( -0.809 -0.839 -5.482) 5.605 3.761 ( -2.985 -4.588 -1.118) 5.587 4.012 ( 5.284 -3.879 -3.789) 7.571 4.121 ( -1.120 2.962 -4.837) 5.781 4.444 ( -0.044 -1.248 0.435) 1.323 4.506 ( -3.760 2.454 -0.283) 4.498 5.015 ( -0.580 -0.063 3.645) 3.691 5.189 ( -0.773 -4.804 -2.373) 5.413 5.283 ( -6.425 0.544 1.173) 6.554 5.373 ( -4.166 -1.369 -0.341) 4.399 5.641 ( 1.748 2.383 2.231) 3.703 5.782 ( 0.894 -0.715 1.144) 1.618 5.865 ( 0.046 0.330 0.162) 0.370 5.925 ( -1.713 -0.480 -3.061) 3.540 6.430 ( 2.502 3.596 6.787) 8.078 6.492 ( 2.321 2.726 0.323) 3.595 6.732 ( 2.684 -2.362 -0.041) 3.576 6.848 ( 0.065 -2.414 -5.435) 5.947 7.078 ( 3.805 2.401 2.098) 4.964 7.171 ( 3.598 3.770 -1.711) 5.485 7.253 ( 0.002 6.420 -2.094) 6.753 7.603 ( -5.669 -10.652 1.581) 12.170 7.890 ( -1.311 -2.054 0.358) 2.463 7.950 ( -0.069 -1.690 2.515) 3.031 8.113 ( 3.348 -2.332 -2.502) 4.787 8.255 ( -7.049 1.387 -2.599) 7.640 ======================= Grid point 80 (24/59) ======================= q-point: (-0.62 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 3.779 0.000 0.000) 3.779 1.301 ( 2.187 0.000 0.000) 2.187 1.466 ( 1.705 0.000 0.000) 1.705 1.477 ( 0.749 -0.000 -0.000) 0.749 1.618 ( -3.915 -0.000 0.000) 3.915 1.624 ( -2.441 0.000 -0.000) 2.441 2.079 ( 4.488 0.000 0.000) 4.488 2.233 ( 3.920 0.000 0.000) 3.920 2.514 ( -2.503 0.000 0.000) 2.503 2.523 ( -0.502 -0.000 -0.000) 0.502 2.881 ( -0.882 0.000 0.000) 0.882 2.916 ( 0.131 0.000 0.000) 0.131 3.067 ( 3.454 0.000 0.000) 3.454 3.228 ( 3.178 -0.000 0.000) 3.178 3.426 ( 1.053 -0.000 -0.000) 1.053 3.444 ( 0.345 0.000 0.000) 0.345 3.548 ( 2.069 0.000 0.000) 2.069 3.696 ( -0.880 0.000 0.000) 0.880 3.949 ( 4.316 0.000 0.000) 4.316 4.108 ( -0.623 0.000 0.000) 0.623 4.440 ( -1.475 0.000 0.000) 1.475 4.522 ( -4.282 0.000 0.000) 4.282 5.085 ( -2.397 -0.000 -0.000) 2.397 5.088 ( 1.793 0.000 0.000) 1.793 5.313 ( -7.562 0.000 0.000) 7.562 5.346 ( -4.779 0.000 0.000) 4.779 5.684 ( 2.122 0.000 0.000) 2.122 5.801 ( 1.369 0.000 0.000) 1.369 5.828 ( -1.016 0.000 0.000) 1.016 5.909 ( -3.192 0.000 0.000) 3.192 6.528 ( 4.537 0.000 0.000) 4.537 6.539 ( 3.936 0.000 0.000) 3.936 6.713 ( 2.770 0.000 0.000) 2.770 6.750 ( -1.123 0.000 -0.000) 1.123 7.139 ( 3.269 -0.000 -0.000) 3.269 7.150 ( 3.365 0.000 0.000) 3.365 7.323 ( 0.209 0.000 0.000) 0.209 7.511 ( -5.002 0.000 0.000) 5.002 7.877 ( -1.666 0.000 0.000) 1.666 7.948 ( 3.555 0.000 0.000) 3.555 8.091 ( 1.322 0.000 0.000) 1.322 8.238 ( -7.545 0.000 0.000) 7.545 ======================= Grid point 85 (25/59) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 19.043 0.000 -0.000) 19.043 0.617 ( 18.355 0.000 -0.000) 18.355 1.049 ( 26.435 0.000 -0.000) 26.435 1.335 ( 4.851 0.000 -0.000) 4.851 1.674 ( -0.835 -0.000 0.000) 0.835 1.780 ( 3.360 0.000 -0.000) 3.360 1.807 ( 4.680 0.000 -0.000) 4.680 2.023 ( -3.590 -0.000 0.000) 3.590 2.025 ( 0.721 0.000 -0.000) 0.721 2.579 ( -2.152 -0.000 0.000) 2.152 2.613 ( 5.060 0.000 -0.000) 5.060 3.012 ( -4.340 -0.000 0.000) 4.340 3.082 ( -7.186 -0.000 0.000) 7.186 3.393 ( -2.768 -0.000 0.000) 2.768 3.496 ( 3.469 0.000 -0.000) 3.469 3.517 ( 2.070 0.000 -0.000) 2.070 3.708 ( -9.247 -0.000 0.000) 9.247 3.917 ( -0.047 -0.000 0.000) 0.047 4.143 ( -8.558 -0.000 0.000) 8.558 4.311 ( -1.013 -0.000 0.000) 1.013 4.371 ( 3.459 0.000 -0.000) 3.459 4.662 ( 1.899 0.000 -0.000) 1.899 4.916 ( 0.496 0.000 -0.000) 0.496 5.235 ( -0.213 -0.000 0.000) 0.213 5.423 ( -0.864 -0.000 0.000) 0.864 5.485 ( 3.186 0.000 -0.000) 3.186 5.491 ( 0.294 0.000 -0.000) 0.294 5.710 ( 1.455 0.000 -0.000) 1.455 5.749 ( 2.594 0.000 -0.000) 2.594 6.050 ( -7.018 -0.000 0.000) 7.018 6.365 ( 3.816 0.000 -0.000) 3.816 6.490 ( 0.886 0.000 -0.000) 0.886 6.644 ( 0.661 0.000 -0.000) 0.661 6.906 ( -1.014 -0.000 0.000) 1.014 6.942 ( 12.179 0.000 -0.000) 12.179 7.205 ( -0.498 -0.000 0.000) 0.498 7.210 ( -2.372 -0.000 0.000) 2.372 7.589 ( -15.087 -0.000 0.000) 15.087 7.952 ( -0.309 -0.000 0.000) 0.309 7.963 ( -3.613 -0.000 0.000) 3.613 8.151 ( -1.099 -0.000 0.000) 1.099 8.428 ( 3.521 0.000 -0.000) 3.521 ======================= Grid point 88 (26/59) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 3.472 3.472 2.342) 5.440 1.324 ( 1.547 1.547 -0.500) 2.244 1.439 ( 2.771 2.771 3.705) 5.394 1.533 ( -2.425 -2.425 -2.127) 4.035 1.577 ( -2.026 -2.026 -1.911) 3.444 1.606 ( -2.261 -2.261 0.383) 3.221 2.130 ( 2.122 2.122 2.787) 4.095 2.247 ( 0.851 0.851 2.742) 2.994 2.474 ( 3.763 3.763 1.264) 5.469 2.551 ( -2.406 -2.406 -4.856) 5.929 2.870 ( -0.352 -0.352 -3.105) 3.145 2.891 ( 1.682 1.682 -0.292) 2.397 3.117 ( 1.310 1.310 1.158) 2.185 3.222 ( 3.240 3.240 6.664) 8.087 3.409 ( 1.375 1.375 4.290) 4.710 3.521 ( 0.116 0.116 -3.623) 3.627 3.542 ( 0.209 0.209 -3.278) 3.291 3.687 ( -3.340 -3.340 -1.867) 5.079 3.999 ( 2.814 2.814 -6.994) 8.047 4.084 ( 1.175 1.175 2.054) 2.642 4.452 ( -2.900 -2.900 2.086) 4.601 4.465 ( -1.524 -1.524 1.685) 2.736 5.057 ( -0.219 -0.219 2.701) 2.719 5.174 ( -3.240 -3.240 -1.037) 4.698 5.185 ( -0.710 -0.710 -1.311) 1.652 5.316 ( -4.201 -4.201 0.872) 6.004 5.707 ( 1.541 1.541 2.871) 3.604 5.800 ( 0.470 0.470 -0.929) 1.142 5.841 ( -1.499 -1.499 -2.054) 2.952 5.870 ( -0.672 -0.672 0.744) 1.207 6.559 ( 4.026 4.026 1.082) 5.796 6.577 ( 3.262 3.262 5.103) 6.879 6.737 ( -0.832 -0.832 -6.918) 7.017 6.743 ( -0.833 -0.833 -0.481) 1.272 7.174 ( 3.151 3.151 3.149) 5.456 7.212 ( 2.262 2.262 -2.835) 4.274 7.227 ( 4.699 4.699 -1.142) 6.743 7.515 ( -8.182 -8.182 0.941) 11.609 7.862 ( 0.098 0.098 -2.460) 2.464 8.002 ( -1.286 -1.286 2.824) 3.359 8.121 ( 0.110 0.110 0.015) 0.156 8.136 ( -1.946 -1.946 -1.851) 3.317 ======================= Grid point 89 (27/59) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 3.351 -0.679 -4.368) 5.547 1.317 ( 1.842 -1.945 -3.183) 4.160 1.457 ( 3.416 -2.433 -0.467) 4.219 1.529 ( -2.542 1.982 2.387) 4.011 1.573 ( -1.592 0.922 0.058) 1.841 1.591 ( -3.068 0.336 1.524) 3.442 2.142 ( 3.829 -2.923 -0.464) 4.839 2.221 ( -0.655 -2.320 -3.830) 4.525 2.503 ( 4.183 -1.619 0.429) 4.506 2.580 ( -1.318 4.432 5.077) 6.867 2.846 ( 0.191 2.784 -2.546) 3.777 2.889 ( -2.064 0.885 -2.202) 3.145 3.116 ( 5.536 -1.699 -1.702) 6.036 3.210 ( 0.819 -6.270 -4.242) 7.614 3.384 ( 1.178 -3.209 -3.878) 5.170 3.518 ( -1.537 3.588 -1.526) 4.191 3.577 ( 1.254 3.466 3.718) 5.235 3.658 ( -3.704 1.254 0.372) 3.928 4.014 ( 5.496 5.984 0.480) 8.139 4.131 ( -1.147 -1.071 3.221) 3.583 4.448 ( -0.442 -2.222 3.400) 4.086 4.487 ( -3.505 -1.703 3.481) 5.225 5.040 ( 0.703 -2.942 -2.675) 4.038 5.119 ( -2.966 1.492 -0.889) 3.437 5.214 ( -1.417 1.396 1.459) 2.467 5.297 ( -4.912 -1.313 2.474) 5.654 5.715 ( 2.622 -2.940 -0.734) 4.007 5.774 ( -0.381 1.481 -1.647) 2.247 5.862 ( 0.094 0.578 2.135) 2.213 5.890 ( -1.825 0.296 3.161) 3.662 6.529 ( 3.620 -2.864 -7.262) 8.605 6.571 ( 1.937 -1.335 -4.444) 5.028 6.717 ( 1.778 1.189 1.066) 2.390 6.785 ( -1.839 4.193 3.930) 6.034 7.173 ( 5.726 -1.413 -2.136) 6.272 7.252 ( 4.738 0.531 3.814) 6.105 7.313 ( -1.554 5.886 -0.870) 6.149 7.418 ( -6.800 -5.503 0.608) 8.768 7.839 ( 0.967 3.617 -3.876) 5.389 7.940 ( -3.089 -2.815 -4.081) 5.841 8.136 ( 2.282 0.292 3.393) 4.099 8.179 ( -3.586 0.764 3.966) 5.401 ======================= Grid point 90 (28/59) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 4.777 -4.777 -6.709) 9.521 1.187 ( 5.517 -5.517 -4.908) 9.218 1.428 ( 3.092 -3.092 0.288) 4.383 1.556 ( -1.853 1.853 -2.636) 3.717 1.586 ( -1.432 1.432 1.271) 2.391 1.676 ( -3.772 3.772 3.760) 6.527 2.062 ( 4.667 -4.667 -1.705) 6.817 2.122 ( 2.438 -2.438 -4.383) 5.577 2.457 ( 6.182 -6.182 -0.177) 8.745 2.673 ( -0.762 0.762 -0.469) 1.175 2.802 ( 5.726 -5.726 -10.000) 12.868 2.900 ( -1.227 1.227 4.140) 4.489 2.953 ( 2.662 -2.662 -3.673) 5.259 3.112 ( -0.977 0.977 1.416) 1.978 3.418 ( -4.232 4.232 1.884) 6.274 3.527 ( -3.058 3.058 -3.642) 5.654 3.673 ( -0.949 0.949 5.539) 5.700 3.686 ( -3.096 3.096 -2.075) 4.845 4.108 ( -0.301 0.301 3.506) 3.532 4.160 ( -1.197 1.197 1.945) 2.579 4.470 ( 1.625 -1.625 2.170) 3.161 4.526 ( 0.938 -0.938 5.532) 5.689 4.970 ( 0.739 -0.739 -2.735) 2.928 5.132 ( -4.114 4.114 -2.539) 6.348 5.277 ( -0.544 0.544 4.702) 4.764 5.329 ( -1.913 1.913 0.814) 2.825 5.661 ( 3.190 -3.190 -0.247) 4.517 5.775 ( -0.486 0.486 -0.309) 0.753 5.864 ( 1.312 -1.312 -0.325) 1.884 5.952 ( -0.905 0.905 1.865) 2.262 6.374 ( 3.422 -3.422 -6.420) 8.040 6.497 ( 0.219 -0.219 -1.896) 1.922 6.748 ( -0.186 0.186 1.309) 1.335 6.895 ( -2.930 2.930 3.089) 5.168 7.112 ( 2.897 -2.897 -1.681) 4.429 7.265 ( 5.539 -5.539 1.474) 7.971 7.309 ( 4.303 -4.303 3.079) 6.820 7.439 ( -8.995 8.995 -5.004) 13.670 7.858 ( -2.636 2.636 -1.507) 4.021 7.859 ( -3.112 3.112 -5.027) 6.682 8.210 ( 0.333 -0.333 4.681) 4.705 8.229 ( -0.682 0.682 2.869) 3.027 ======================= Grid point 92 (29/59) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 14.644 -7.150 -0.000) 16.296 0.896 ( 13.705 -4.825 -0.000) 14.530 1.283 ( 2.456 -5.371 -0.000) 5.906 1.468 ( 6.594 -1.203 -0.000) 6.703 1.654 ( -0.418 1.195 0.000) 1.266 1.813 ( 0.572 0.891 0.000) 1.059 1.909 ( 5.209 -3.476 -0.000) 6.262 2.035 ( 2.958 0.719 -0.000) 3.044 2.111 ( 15.293 -3.688 -0.000) 15.731 2.557 ( -1.805 -1.778 0.000) 2.534 2.654 ( 2.098 2.169 0.000) 3.018 2.967 ( -6.244 0.939 0.000) 6.314 2.990 ( 2.632 0.794 -0.000) 2.749 3.369 ( -5.723 -1.496 0.000) 5.915 3.478 ( -7.086 1.024 0.000) 7.159 3.481 ( -5.834 0.828 0.000) 5.892 3.593 ( -3.627 -0.447 0.000) 3.654 3.898 ( -0.695 3.214 0.000) 3.288 4.052 ( -8.104 -5.391 0.000) 9.733 4.261 ( -3.093 2.589 0.000) 4.033 4.441 ( 6.356 -0.523 -0.000) 6.377 4.688 ( 3.818 1.901 -0.000) 4.265 4.927 ( 0.967 -0.075 -0.000) 0.969 5.216 ( -0.128 2.817 0.000) 2.820 5.400 ( 0.126 2.181 0.000) 2.184 5.458 ( 1.176 4.202 0.000) 4.364 5.563 ( 3.264 -3.147 -0.000) 4.534 5.745 ( 0.990 -1.830 -0.000) 2.080 5.794 ( 2.522 -0.788 -0.000) 2.642 5.955 ( -4.548 0.833 0.000) 4.623 6.350 ( 5.075 7.213 0.000) 8.819 6.515 ( 0.375 -0.895 -0.000) 0.970 6.714 ( -1.305 -5.922 -0.000) 6.064 6.889 ( -2.742 -2.370 0.000) 3.625 7.042 ( -0.689 -0.929 -0.000) 1.156 7.188 ( 1.405 0.339 -0.000) 1.446 7.279 ( 11.433 -0.435 -0.000) 11.441 7.391 ( -15.222 -2.513 0.000) 15.428 7.881 ( -5.543 2.210 0.000) 5.967 7.935 ( -1.105 1.402 0.000) 1.785 8.163 ( -0.933 -2.994 -0.000) 3.136 8.414 ( 0.878 4.707 0.000) 4.788 ======================= Grid point 93 (30/59) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 15.850 0.000 7.602) 17.579 0.899 ( 13.310 0.000 5.530) 14.413 1.276 ( 1.624 0.000 3.725) 4.064 1.482 ( 5.623 0.000 3.286) 6.513 1.676 ( -0.070 0.000 1.602) 1.603 1.795 ( 0.954 -0.000 -3.298) 3.433 1.900 ( 4.294 0.000 2.437) 4.937 2.015 ( 3.081 0.000 -1.105) 3.274 2.178 ( 14.789 0.000 9.993) 17.849 2.563 ( -2.233 0.000 1.747) 2.835 2.656 ( 2.307 0.000 -1.293) 2.645 2.969 ( -2.522 -0.000 -2.206) 3.351 2.997 ( -1.000 0.000 1.116) 1.498 3.309 ( -6.963 -0.000 -7.942) 10.562 3.378 ( -4.241 -0.000 -1.456) 4.484 3.550 ( -0.038 -0.000 -1.511) 1.511 3.654 ( -8.492 0.000 7.677) 11.447 3.885 ( -0.206 -0.000 -4.606) 4.610 3.996 ( -9.231 -0.000 -1.688) 9.384 4.265 ( -1.341 -0.000 -2.307) 2.668 4.450 ( 4.015 0.000 0.898) 4.114 4.644 ( 6.319 -0.000 -6.451) 9.030 4.939 ( 0.620 0.000 1.695) 1.805 5.262 ( -0.045 0.000 3.367) 3.368 5.364 ( -0.112 -0.000 -5.704) 5.705 5.487 ( 0.586 -0.000 -0.893) 1.068 5.563 ( 3.710 0.000 2.562) 4.509 5.733 ( 0.952 0.000 0.245) 0.983 5.802 ( 2.850 0.000 1.946) 3.451 5.962 ( -4.198 -0.000 -0.098) 4.200 6.406 ( 3.465 0.000 -2.094) 4.049 6.504 ( 1.070 0.000 0.078) 1.073 6.645 ( 0.118 -0.000 -0.884) 0.892 6.870 ( -3.144 -0.000 -0.517) 3.186 7.021 ( 0.534 -0.000 -1.204) 1.317 7.188 ( 0.170 -0.000 -1.068) 1.081 7.274 ( 8.886 0.000 -0.123) 8.886 7.464 ( -15.780 -0.000 11.253) 19.382 7.899 ( -5.163 -0.000 0.216) 5.168 7.943 ( -0.089 -0.000 -0.190) 0.210 8.124 ( -0.499 -0.000 -2.248) 2.303 8.443 ( -0.337 -0.000 -1.106) 1.156 ======================= Grid point 98 (31/59) ======================= q-point: (-0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( -1.307 -1.307 -4.856) 5.196 1.258 ( 1.307 1.307 -4.856) 5.196 1.516 ( -0.371 -0.371 1.147) 1.261 1.516 ( 0.371 0.371 1.147) 1.261 1.570 ( -0.830 -0.830 0.410) 1.243 1.570 ( 0.830 0.830 0.410) 1.243 2.155 ( -0.588 -0.588 -2.679) 2.805 2.155 ( 0.588 0.588 -2.679) 2.805 2.610 ( -0.052 -0.052 3.889) 3.890 2.610 ( 0.052 0.052 3.889) 3.890 2.824 ( -1.331 -1.331 -1.522) 2.421 2.824 ( 1.331 1.331 -1.522) 2.421 3.157 ( -2.468 -2.468 -3.772) 5.139 3.157 ( 2.468 2.468 -3.772) 5.139 3.347 ( -0.053 -0.053 -5.974) 5.974 3.347 ( 0.053 0.053 -5.974) 5.974 3.658 ( -0.875 -0.875 2.986) 3.233 3.658 ( 0.875 0.875 2.986) 3.233 4.120 ( -4.757 -4.757 2.040) 7.030 4.120 ( 4.757 4.757 2.040) 7.030 4.519 ( -0.574 -0.574 5.024) 5.090 4.519 ( 0.574 0.574 5.024) 5.090 5.024 ( -0.172 -0.172 -2.881) 2.891 5.024 ( 0.172 0.172 -2.881) 2.891 5.285 ( -2.518 -2.518 3.597) 5.062 5.285 ( 2.518 2.518 3.597) 5.062 5.741 ( -1.171 -1.171 -0.388) 1.701 5.741 ( 1.171 1.171 -0.388) 1.701 5.910 ( -0.457 -0.457 2.045) 2.144 5.910 ( 0.457 0.457 2.045) 2.144 6.468 ( -1.254 -1.254 -6.322) 6.566 6.468 ( 1.254 1.254 -6.322) 6.566 6.793 ( -0.296 -0.296 2.602) 2.635 6.793 ( 0.296 0.296 2.602) 2.635 7.221 ( -0.727 -0.727 -3.128) 3.293 7.221 ( 0.727 0.727 -3.128) 3.293 7.382 ( -4.223 -4.223 3.987) 7.180 7.382 ( 4.223 4.223 3.987) 7.180 7.803 ( -3.801 -3.801 -5.456) 7.659 7.803 ( 3.801 3.801 -5.456) 7.659 8.218 ( -0.305 -0.305 4.210) 4.232 8.218 ( 0.305 0.305 4.210) 4.232 ======================= Grid point 101 (32/59) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 7.595 -3.223 -0.000) 8.250 1.120 ( 7.598 -3.779 -0.000) 8.486 1.384 ( 1.565 -5.320 -0.000) 5.546 1.510 ( 1.599 -0.999 -0.000) 1.885 1.620 ( -1.918 2.226 0.000) 2.939 1.741 ( -4.220 4.839 0.000) 6.421 2.051 ( 5.460 -4.415 -0.000) 7.022 2.109 ( 7.098 -0.333 -0.000) 7.105 2.470 ( 13.331 -9.057 -0.000) 16.117 2.587 ( 0.097 -2.637 -0.000) 2.639 2.643 ( 1.310 -2.890 -0.000) 3.173 2.876 ( -4.239 -0.408 0.000) 4.259 3.060 ( 4.634 3.690 -0.000) 5.923 3.194 ( -6.925 5.012 0.000) 8.549 3.311 ( -8.179 4.484 0.000) 9.327 3.457 ( -3.284 -3.333 -0.000) 4.679 3.555 ( -5.255 -3.582 0.000) 6.360 3.780 ( -6.133 5.547 0.000) 8.269 4.063 ( -2.903 -5.651 -0.000) 6.353 4.174 ( -3.988 1.427 0.000) 4.236 4.563 ( 7.783 -1.317 -0.000) 7.894 4.706 ( 3.732 3.778 0.000) 5.311 4.955 ( 3.760 0.444 -0.000) 3.786 5.141 ( -0.674 6.633 0.000) 6.667 5.376 ( 1.645 2.408 0.000) 2.917 5.417 ( 1.231 3.871 0.000) 4.062 5.655 ( 2.025 -3.917 -0.000) 4.409 5.767 ( -1.576 -0.875 0.000) 1.802 5.842 ( 1.573 -2.160 -0.000) 2.672 5.911 ( -1.835 -0.782 0.000) 1.995 6.352 ( 5.413 2.835 -0.000) 6.111 6.499 ( -1.474 2.371 0.000) 2.792 6.747 ( -1.337 -2.963 -0.000) 3.251 6.863 ( -6.301 -2.156 0.000) 6.659 7.034 ( -2.346 -3.283 -0.000) 4.035 7.214 ( -11.734 -1.823 0.000) 11.874 7.287 ( 6.582 -4.168 -0.000) 7.790 7.473 ( 11.717 -0.131 -0.000) 11.718 7.748 ( -5.821 3.545 0.000) 6.815 7.870 ( -1.666 5.130 0.000) 5.394 8.205 ( -0.518 -4.260 -0.000) 4.291 8.344 ( -1.799 3.591 0.000) 4.017 ======================= Grid point 102 (33/59) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 9.402 -1.746 2.597) 9.909 1.104 ( 11.618 -2.824 4.910) 12.925 1.322 ( 1.384 -3.914 1.351) 4.365 1.511 ( -0.058 -0.800 1.695) 1.875 1.658 ( -0.375 2.077 1.549) 2.618 1.769 ( -2.467 2.130 -3.728) 4.952 2.002 ( 4.606 -4.002 2.832) 6.727 2.087 ( 6.303 -1.574 -1.379) 6.641 2.421 ( 10.999 -0.478 2.864) 11.376 2.584 ( 4.752 -4.276 6.165) 8.881 2.642 ( -2.120 1.614 0.277) 2.679 2.880 ( -5.645 -0.714 1.362) 5.851 3.080 ( 6.294 2.720 -2.398) 7.264 3.165 ( -6.038 1.242 -7.596) 9.783 3.359 ( -4.368 -5.219 1.517) 6.973 3.480 ( -7.035 3.750 3.834) 8.846 3.532 ( -6.593 -0.308 3.451) 7.448 3.821 ( -5.351 1.914 -3.322) 6.583 3.948 ( -4.544 -5.160 -3.369) 7.657 4.211 ( -2.937 2.370 0.105) 3.775 4.536 ( 7.116 -0.760 -1.386) 7.290 4.714 ( 5.195 2.092 -4.664) 7.288 4.970 ( 3.738 0.105 1.258) 3.945 5.235 ( -0.259 3.740 2.475) 4.492 5.357 ( 0.916 1.817 -5.878) 6.220 5.477 ( 1.693 3.159 -0.975) 3.714 5.621 ( 2.620 -1.095 2.182) 3.581 5.752 ( 0.180 -1.173 -0.469) 1.276 5.838 ( 1.243 -0.774 2.347) 2.766 5.914 ( -2.082 -0.100 1.297) 2.455 6.409 ( 3.613 4.273 -0.920) 5.671 6.512 ( -0.145 0.406 -0.366) 0.565 6.681 ( -1.657 -3.989 -1.829) 4.690 6.825 ( -5.426 -2.391 -0.052) 5.930 7.012 ( -1.705 -1.112 1.108) 2.318 7.179 ( -8.321 -3.259 0.882) 8.980 7.267 ( -1.974 -0.991 1.975) 2.963 7.483 ( 13.066 0.239 1.789) 13.190 7.799 ( -6.353 2.182 0.920) 6.779 7.932 ( -0.199 1.567 1.402) 2.112 8.135 ( -0.457 -2.455 -2.347) 3.427 8.386 ( -3.252 3.287 -1.180) 4.772 ======================= Grid point 103 (34/59) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 7.366 0.000 4.217) 8.487 1.188 ( 11.878 0.000 8.274) 14.476 1.306 ( -0.035 -0.000 -0.233) 0.236 1.546 ( -1.046 0.000 4.081) 4.213 1.693 ( -2.460 -0.000 -4.739) 5.339 1.712 ( -0.376 -0.000 -0.868) 0.946 2.019 ( 7.297 0.000 0.922) 7.355 2.060 ( 2.255 0.000 2.315) 3.232 2.464 ( 1.199 0.000 1.025) 1.577 2.649 ( 2.308 0.000 7.197) 7.558 2.709 ( 5.845 0.000 7.599) 9.588 2.871 ( -2.467 -0.000 -2.594) 3.580 3.044 ( -11.333 -0.000 -5.975) 12.812 3.104 ( 11.886 0.000 0.730) 11.908 3.355 ( -3.125 0.000 3.496) 4.689 3.473 ( -4.070 -0.000 -2.387) 4.718 3.662 ( -5.653 0.000 5.686) 8.018 3.741 ( -6.086 -0.000 -8.413) 10.383 3.856 ( -5.612 -0.000 -2.172) 6.018 4.214 ( -0.756 -0.000 -2.822) 2.922 4.502 ( 5.032 0.000 -2.384) 5.568 4.658 ( 5.073 -0.000 -4.320) 6.663 4.995 ( 3.414 0.000 2.233) 4.080 5.271 ( 0.337 -0.000 -5.967) 5.977 5.319 ( -0.380 0.000 3.643) 3.663 5.482 ( 0.342 -0.000 -0.818) 0.887 5.656 ( 4.701 0.000 1.592) 4.963 5.732 ( -0.635 -0.000 -0.313) 0.708 5.872 ( 1.301 0.000 2.045) 2.424 5.936 ( -1.246 0.000 1.641) 2.060 6.425 ( 2.449 0.000 0.066) 2.450 6.505 ( 0.102 -0.000 -1.722) 1.725 6.624 ( -0.998 -0.000 -0.678) 1.206 6.801 ( -5.189 -0.000 -0.844) 5.257 7.027 ( 1.091 0.000 2.008) 2.285 7.157 ( -3.076 -0.000 -0.809) 3.180 7.290 ( -7.892 -0.000 1.635) 8.060 7.528 ( 8.217 0.000 3.234) 8.831 7.836 ( -4.847 -0.000 2.194) 5.321 7.945 ( 0.917 -0.000 -0.933) 1.308 8.086 ( -0.072 -0.000 -1.619) 1.620 8.394 ( -3.464 -0.000 -1.367) 3.724 ======================= Grid point 108 (35/59) ======================= q-point: ( 0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 1.289 0.662 0.000) 1.449 1.179 ( 0.662 1.289 0.000) 1.449 1.504 ( 3.862 -5.311 -0.000) 6.566 1.504 ( -5.311 3.862 0.000) 6.566 1.607 ( 4.766 -2.287 -0.000) 5.287 1.607 ( -2.287 4.766 0.000) 5.287 2.156 ( 3.521 1.589 -0.000) 3.863 2.156 ( 1.589 3.521 0.000) 3.863 2.584 ( -4.360 -4.505 0.000) 6.270 2.584 ( -4.505 -4.360 0.000) 6.270 2.883 ( -0.476 -1.840 0.000) 1.900 2.883 ( -1.840 -0.476 0.000) 1.900 2.970 ( 2.047 -1.040 0.000) 2.296 2.970 ( -1.040 2.047 0.000) 2.296 3.365 ( 9.281 -2.134 -0.000) 9.523 3.365 ( -2.134 9.281 0.000) 9.523 3.613 ( -0.455 -9.329 -0.000) 9.341 3.613 ( -9.329 -0.455 0.000) 9.341 4.110 ( -2.417 -2.842 0.000) 3.730 4.110 ( -2.842 -2.417 0.000) 3.730 4.671 ( 6.312 1.212 -0.000) 6.428 4.671 ( 1.212 6.312 0.000) 6.428 5.030 ( 6.795 -0.184 -0.000) 6.798 5.030 ( -0.184 6.795 0.000) 6.798 5.384 ( 2.235 2.091 0.000) 3.060 5.384 ( 2.091 2.235 0.000) 3.060 5.729 ( -1.334 -2.027 0.000) 2.427 5.729 ( -2.027 -1.334 0.000) 2.427 5.892 ( -0.031 -1.611 -0.000) 1.611 5.892 ( -1.611 -0.031 0.000) 1.611 6.419 ( 3.365 0.069 -0.000) 3.366 6.419 ( 0.069 3.365 0.000) 3.366 6.792 ( -1.331 -3.949 -0.000) 4.167 6.792 ( -3.949 -1.331 0.000) 4.167 7.089 ( -0.855 -7.394 -0.000) 7.443 7.089 ( -7.394 -0.855 0.000) 7.443 7.471 ( 2.696 -1.043 0.000) 2.890 7.471 ( -1.043 2.696 0.000) 2.890 7.747 ( 4.068 1.587 0.000) 4.367 7.747 ( 1.587 4.068 0.000) 4.367 8.268 ( 0.746 -3.429 -0.000) 3.510 8.268 ( -3.429 0.746 0.000) 3.510 ======================= Grid point 110 (36/59) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 3.588 -0.250 0.861) 3.698 1.235 ( 4.118 0.722 3.680) 5.570 1.431 ( 4.953 -4.539 0.119) 6.719 1.540 ( -0.201 -0.163 0.528) 0.588 1.606 ( 0.417 2.396 1.038) 2.644 1.674 ( -3.038 4.207 -1.273) 5.343 2.138 ( 4.314 -4.693 1.559) 6.563 2.199 ( 4.531 0.307 0.453) 4.564 2.479 ( -3.485 -4.250 -1.923) 5.823 2.578 ( -4.803 -1.289 3.222) 5.925 2.726 ( 2.067 -4.500 -2.638) 5.611 2.897 ( -7.613 5.675 -7.666) 12.204 2.942 ( 6.919 -4.596 6.683) 10.661 3.198 ( -2.989 7.243 7.166) 10.618 3.343 ( 3.631 -1.808 1.539) 4.339 3.422 ( -3.033 -1.601 0.910) 3.549 3.486 ( -1.544 -7.693 1.425) 7.975 3.677 ( -6.989 6.315 0.182) 9.421 3.958 ( -3.704 -4.024 -7.522) 9.301 4.150 ( -2.696 -0.410 2.320) 3.580 4.655 ( 7.451 -0.041 -3.109) 8.074 4.725 ( 3.065 4.940 -4.078) 7.101 5.043 ( 6.687 0.177 1.452) 6.845 5.149 ( -0.281 7.174 1.804) 7.403 5.344 ( 1.698 2.296 -5.899) 6.554 5.458 ( 2.727 3.585 -0.443) 4.526 5.653 ( -1.047 -1.841 0.380) 2.152 5.768 ( -0.054 -0.700 2.011) 2.130 5.869 ( 0.351 -2.155 1.402) 2.595 5.899 ( -1.803 -0.629 1.330) 2.327 6.415 ( 2.848 1.510 -0.309) 3.238 6.484 ( -0.520 2.103 1.265) 2.509 6.709 ( -1.741 -3.949 -2.395) 4.935 6.775 ( -5.416 -1.834 -0.323) 5.727 7.018 ( -3.089 -4.550 2.355) 5.983 7.080 ( -8.404 -3.035 2.270) 9.219 7.351 ( 4.282 -3.237 -4.503) 7.007 7.615 ( 3.974 4.558 5.478) 8.159 7.700 ( 1.323 0.696 -2.563) 2.967 7.892 ( 1.035 4.224 4.555) 6.297 8.185 ( 0.219 -4.722 -2.381) 5.292 8.280 ( -4.997 2.446 -1.640) 5.800 ======================= Grid point 111 (37/59) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 3.753 -0.752 2.286) 4.458 1.291 ( 3.589 1.069 0.730) 3.815 1.392 ( 7.438 -2.683 2.996) 8.456 1.550 ( 0.396 -1.360 2.763) 3.105 1.631 ( -3.076 2.133 -6.204) 7.246 1.694 ( -0.427 1.934 0.935) 2.190 2.107 ( 2.334 -4.109 3.961) 6.166 2.164 ( 7.011 -2.301 -2.781) 7.886 2.442 ( -2.327 0.006 1.244) 2.639 2.625 ( -3.082 0.427 4.139) 5.178 2.695 ( -5.757 0.240 -0.700) 5.805 2.852 ( -10.823 2.095 -4.512) 11.911 2.986 ( 10.119 -2.823 5.936) 12.066 3.289 ( 8.455 -0.145 1.745) 8.634 3.348 ( -1.484 -4.136 2.777) 5.198 3.408 ( -3.650 -0.618 0.483) 3.733 3.529 ( -5.270 4.069 6.247) 9.130 3.673 ( -5.014 -1.949 -5.527) 7.713 3.828 ( -3.871 -2.769 -2.907) 5.577 4.172 ( -1.637 2.567 -1.401) 3.351 4.593 ( 6.421 -0.628 -4.332) 7.771 4.703 ( 3.580 2.468 -5.718) 7.184 5.069 ( 6.485 -0.161 2.082) 6.813 5.265 ( 1.003 3.844 -0.706) 4.035 5.291 ( 0.500 2.396 -2.584) 3.559 5.470 ( 0.307 1.723 -1.545) 2.335 5.698 ( 1.489 1.481 3.672) 4.230 5.748 ( 2.295 -1.356 -1.727) 3.176 5.876 ( -0.325 0.126 0.785) 0.859 5.920 ( -1.405 -0.163 2.255) 2.661 6.446 ( 1.988 1.018 1.903) 2.934 6.502 ( -1.021 -0.993 -0.540) 1.523 6.625 ( -1.626 -2.404 -1.504) 3.269 6.737 ( -5.399 -1.384 -1.224) 5.707 7.021 ( -8.067 -2.231 3.103) 8.927 7.076 ( -3.873 -2.329 4.286) 6.229 7.257 ( 1.644 -1.116 -4.489) 4.909 7.661 ( 6.304 1.026 -2.031) 6.702 7.778 ( 1.245 2.361 6.967) 7.460 7.968 ( 1.846 -0.379 1.156) 2.211 8.092 ( -0.469 -1.971 -2.214) 3.001 8.302 ( -5.611 3.045 -0.804) 6.435 ======================= Grid point 112 (38/59) ======================= q-point: (-0.12 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 3.050 0.000 2.733) 4.095 1.266 ( -0.536 -0.000 -3.236) 3.280 1.449 ( 6.280 0.000 4.065) 7.481 1.490 ( -2.950 -0.000 -7.499) 8.059 1.619 ( 0.166 0.000 3.264) 3.268 1.723 ( 0.256 0.000 -0.119) 0.282 2.082 ( 5.895 -0.000 -4.908) 7.671 2.129 ( 0.541 0.000 2.414) 2.474 2.507 ( 0.472 0.000 6.767) 6.784 2.603 ( -7.331 -0.000 -9.574) 12.059 2.735 ( -3.677 0.000 8.963) 9.687 2.863 ( -9.193 -0.000 1.751) 9.358 3.023 ( 7.556 0.000 2.298) 7.897 3.250 ( 0.080 -0.000 -9.018) 9.018 3.375 ( -1.977 0.000 4.758) 5.153 3.430 ( 1.204 0.000 3.877) 4.060 3.574 ( 2.658 -0.000 -2.932) 3.958 3.618 ( -4.267 -0.000 0.031) 4.267 3.811 ( -3.317 0.000 5.109) 6.091 4.158 ( -0.456 -0.000 -3.529) 3.558 4.529 ( 4.638 -0.000 -3.566) 5.851 4.644 ( 2.127 -0.000 -4.698) 5.157 5.101 ( 6.275 0.000 2.243) 6.664 5.200 ( 2.264 -0.000 -5.897) 6.317 5.366 ( -1.105 0.000 4.030) 4.178 5.470 ( -0.299 -0.000 -0.917) 0.964 5.699 ( 2.262 -0.000 -2.928) 3.700 5.763 ( 2.092 0.000 3.212) 3.834 5.866 ( -0.462 -0.000 -2.180) 2.228 5.953 ( -1.294 0.000 1.424) 1.924 6.461 ( -1.756 -0.000 -1.918) 2.601 6.485 ( 2.034 0.000 1.468) 2.509 6.609 ( -1.428 0.000 1.102) 1.804 6.724 ( -3.626 -0.000 1.515) 3.929 7.028 ( -8.372 -0.000 1.584) 8.520 7.141 ( 0.712 0.000 3.936) 4.000 7.185 ( -4.253 -0.000 -3.264) 5.362 7.649 ( 4.000 0.000 -0.552) 4.038 7.889 ( 5.958 0.000 5.437) 8.066 7.934 ( 1.810 -0.000 -2.778) 3.315 8.074 ( -1.266 -0.000 0.023) 1.266 8.330 ( -3.877 -0.000 1.058) 4.019 ======================= Grid point 118 (39/59) ======================= q-point: ( 0.62 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 0.782 0.782 1.800) 2.113 1.311 ( 2.333 2.333 -0.562) 3.347 1.512 ( 1.421 1.421 2.020) 2.850 1.518 ( 0.805 0.805 -2.022) 2.320 1.610 ( -0.112 -0.112 -1.499) 1.507 1.661 ( 1.111 1.111 1.304) 2.042 2.208 ( -1.707 -1.707 -2.149) 3.232 2.210 ( -0.295 -0.295 3.512) 3.537 2.430 ( -1.082 -1.082 -0.139) 1.536 2.568 ( -0.843 -0.843 1.865) 2.214 2.674 ( -3.679 -3.679 -0.391) 5.217 2.718 ( -3.359 -3.359 -2.236) 5.251 3.120 ( 2.375 2.375 2.745) 4.339 3.301 ( 2.694 2.694 7.279) 8.216 3.362 ( -3.996 -3.996 -0.182) 5.653 3.366 ( -3.055 -3.055 3.948) 5.852 3.541 ( -1.780 -1.780 -1.557) 2.959 3.635 ( 0.334 0.334 3.392) 3.425 3.807 ( -1.207 -1.207 -4.922) 5.210 4.134 ( -0.205 -0.205 -1.199) 1.234 4.670 ( 2.905 2.905 -6.237) 7.469 4.692 ( 3.357 3.357 -5.284) 7.104 5.166 ( 3.545 3.545 1.671) 5.284 5.187 ( 3.429 3.429 3.188) 5.803 5.285 ( 2.488 2.488 -6.220) 7.146 5.457 ( 1.108 1.108 -2.156) 2.665 5.692 ( 1.023 1.023 4.275) 4.513 5.787 ( 0.411 0.411 -0.765) 0.961 5.873 ( -0.316 -0.316 -0.201) 0.491 5.903 ( -0.799 -0.799 1.415) 1.811 6.456 ( 0.870 0.870 4.051) 4.234 6.501 ( -1.401 -1.401 0.513) 2.047 6.649 ( -2.534 -2.534 -0.415) 3.608 6.686 ( -3.039 -3.039 -3.501) 5.543 6.961 ( -7.495 -7.495 2.981) 11.011 7.079 ( -1.212 -1.212 4.063) 4.410 7.291 ( 0.246 0.246 -6.452) 6.461 7.667 ( -0.433 -0.433 -0.815) 1.019 7.797 ( 6.462 6.462 6.340) 11.123 7.990 ( 1.564 1.564 3.683) 4.296 8.146 ( -2.098 -2.098 -2.669) 3.991 8.187 ( -1.236 -1.236 -1.189) 2.114 ======================= Grid point 120 (40/59) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 0.658 -0.364 1.907) 2.050 1.277 ( 1.416 0.487 -6.195) 6.373 1.420 ( -3.647 -1.564 -9.663) 10.446 1.569 ( 4.916 0.049 3.590) 6.087 1.624 ( 1.385 0.654 2.896) 3.276 1.703 ( -0.349 1.853 0.763) 2.034 2.131 ( -1.435 -2.763 -1.694) 3.544 2.210 ( 5.656 -2.578 -2.264) 6.616 2.420 ( -5.463 4.242 -3.977) 7.978 2.572 ( 0.167 -2.137 0.540) 2.211 2.696 ( -3.021 -1.425 9.275) 9.858 2.733 ( -7.427 -0.298 6.745) 10.037 3.127 ( 4.672 -0.380 -2.623) 5.372 3.205 ( -5.924 -3.135 -15.812) 17.174 3.368 ( -2.010 -3.516 5.511) 6.839 3.420 ( -4.615 -0.869 4.091) 6.228 3.545 ( 1.905 4.355 1.770) 5.072 3.678 ( 3.610 -2.275 5.898) 7.280 3.799 ( -0.979 -1.713 3.916) 4.385 4.129 ( 0.548 3.034 -2.756) 4.135 4.598 ( 4.331 0.292 -5.484) 6.994 4.654 ( 1.529 2.098 -5.734) 6.295 5.199 ( 6.177 0.620 -0.323) 6.217 5.230 ( 4.361 1.332 -3.643) 5.837 5.317 ( -0.606 4.871 3.424) 5.985 5.453 ( -0.264 0.913 -0.619) 1.134 5.738 ( 2.219 -0.967 -2.615) 3.564 5.779 ( 1.095 2.198 1.299) 2.778 5.868 ( 0.979 -0.684 -0.485) 1.289 5.914 ( -2.078 1.441 0.341) 2.551 6.447 ( -2.775 -2.488 -2.115) 4.286 6.527 ( 1.640 -1.701 -0.019) 2.363 6.600 ( -1.625 -1.915 3.147) 4.026 6.666 ( -3.745 1.021 2.705) 4.731 6.915 ( -9.831 -5.459 3.712) 11.843 7.115 ( -1.840 -0.491 1.516) 2.434 7.210 ( 2.724 0.366 -4.061) 4.903 7.659 ( -0.591 0.102 0.223) 0.640 7.947 ( 4.081 1.722 2.272) 4.978 8.009 ( 1.557 0.541 0.694) 1.788 8.077 ( 3.528 -3.087 1.046) 4.803 8.241 ( -3.627 4.078 2.833) 6.149 ======================= Grid point 121 (41/59) ======================= q-point: (-0.12 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -1.839 -0.000 -9.404) 9.582 1.225 ( -5.638 -0.000 -12.338) 13.565 1.290 ( -0.192 0.000 1.445) 1.457 1.626 ( 4.112 0.000 3.977) 5.721 1.677 ( 1.213 0.000 2.712) 2.971 1.714 ( 0.265 -0.000 -1.362) 1.388 2.069 ( 3.762 -0.000 -4.919) 6.193 2.147 ( 1.277 -0.000 -2.483) 2.792 2.362 ( -8.265 -0.000 -6.294) 10.388 2.632 ( -0.955 0.000 7.908) 7.965 2.806 ( -3.106 0.000 3.913) 4.996 2.855 ( -1.129 0.000 8.292) 8.369 2.892 ( -8.406 -0.000 -19.273) 21.026 3.067 ( 0.692 -0.000 -2.977) 3.057 3.404 ( -1.883 0.000 2.896) 3.454 3.490 ( -5.290 0.000 6.574) 8.438 3.579 ( 4.912 0.000 -2.005) 5.305 3.764 ( 5.997 0.000 8.385) 10.309 3.873 ( -1.372 0.000 7.066) 7.198 4.111 ( 0.685 -0.000 -2.847) 2.929 4.532 ( 3.687 -0.000 -4.139) 5.544 4.596 ( 0.472 -0.000 -4.115) 4.142 5.139 ( 3.372 -0.000 -5.944) 6.834 5.252 ( 7.077 0.000 2.566) 7.528 5.406 ( -0.377 0.000 2.907) 2.932 5.446 ( -0.441 -0.000 -1.489) 1.553 5.665 ( 0.885 -0.000 -5.277) 5.351 5.801 ( 0.927 -0.000 -1.261) 1.565 5.857 ( -0.037 -0.000 -0.077) 0.085 5.939 ( -0.829 0.000 1.468) 1.686 6.411 ( -2.892 -0.000 -0.040) 2.892 6.453 ( -0.615 -0.000 -5.060) 5.097 6.620 ( 0.016 0.000 0.880) 0.880 6.768 ( -3.763 0.000 6.616) 7.611 6.937 ( -6.920 0.000 5.732) 8.986 7.083 ( -2.274 -0.000 -4.002) 4.603 7.204 ( 1.529 0.000 1.275) 1.991 7.682 ( -0.570 0.000 3.179) 3.230 7.934 ( 2.312 0.000 -1.027) 2.530 8.032 ( -3.079 -0.000 -0.727) 3.164 8.101 ( 12.142 0.000 3.465) 12.627 8.329 ( -1.921 0.000 3.938) 4.382 ======================= Grid point 128 (42/59) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -0.817 -0.817 -12.109) 12.164 1.187 ( -3.158 -3.158 -13.051) 13.794 1.293 ( -0.850 -0.850 1.286) 1.760 1.662 ( 1.488 1.488 2.422) 3.208 1.677 ( 0.558 0.558 2.402) 2.529 1.716 ( 0.992 0.992 0.024) 1.404 2.097 ( 0.435 0.435 -1.672) 1.782 2.200 ( 1.041 1.041 -7.176) 7.326 2.258 ( -2.478 -2.478 -5.992) 6.941 2.628 ( -2.034 -2.034 8.121) 8.616 2.773 ( -4.254 -4.254 -12.728) 14.078 2.815 ( 1.150 1.150 8.636) 8.788 2.864 ( -2.711 -2.711 0.426) 3.857 3.078 ( -0.171 -0.171 -6.756) 6.760 3.407 ( -2.764 -2.764 3.833) 5.474 3.420 ( -3.466 -3.466 5.931) 7.695 3.621 ( 4.780 4.780 -0.930) 6.823 3.812 ( 0.501 0.501 8.293) 8.323 3.865 ( -2.012 -2.012 7.197) 7.739 4.115 ( 2.577 2.577 -3.100) 4.785 4.568 ( 1.935 1.935 -4.606) 5.358 4.594 ( 0.694 0.694 -4.610) 4.714 5.165 ( 2.085 2.085 -5.958) 6.648 5.346 ( 3.553 3.553 2.694) 5.702 5.361 ( 2.569 2.569 1.999) 4.147 5.443 ( -0.118 -0.118 -0.691) 0.711 5.677 ( 0.168 0.168 -6.743) 6.747 5.804 ( 1.132 1.132 -0.753) 1.769 5.856 ( -1.259 -1.259 -2.382) 2.974 5.931 ( 0.973 0.973 3.956) 4.189 6.388 ( -2.307 -2.307 -0.032) 3.263 6.452 ( 0.002 0.002 -6.098) 6.098 6.651 ( -1.437 -1.437 1.515) 2.535 6.691 ( -2.865 -2.865 4.380) 5.966 6.904 ( -3.558 -3.558 10.066) 11.254 7.062 ( -0.927 -0.927 -3.806) 4.025 7.219 ( 1.023 1.023 -0.254) 1.470 7.673 ( -0.839 -0.839 3.191) 3.404 7.978 ( -0.504 -0.504 -0.481) 0.860 7.978 ( -0.107 -0.107 -0.265) 0.305 8.249 ( 5.021 5.021 6.205) 9.430 8.263 ( 1.098 1.098 2.802) 3.203 ======================= Grid point 129 (43/59) ======================= q-point: (-0.12 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -3.978 -0.000 -15.996) 16.483 0.938 ( -4.907 -0.000 -15.977) 16.714 1.304 ( -0.587 0.000 0.831) 1.017 1.667 ( 0.563 -0.000 -9.770) 9.786 1.698 ( 0.929 0.000 1.284) 1.585 1.712 ( -0.326 0.000 0.739) 0.808 2.064 ( 2.521 -0.000 -3.885) 4.632 2.072 ( 1.575 -0.000 -9.226) 9.360 2.159 ( -6.868 -0.000 -7.747) 10.353 2.479 ( -5.582 -0.000 -8.414) 10.097 2.735 ( -0.554 0.000 5.355) 5.384 2.895 ( 4.754 0.000 -0.717) 4.808 2.985 ( 0.607 0.000 9.011) 9.031 3.045 ( -4.634 0.000 7.013) 8.406 3.421 ( -0.467 0.000 2.200) 2.249 3.481 ( -7.700 -0.000 5.108) 9.241 3.618 ( 3.542 -0.000 -3.245) 4.804 3.934 ( 1.997 0.000 7.767) 8.020 3.956 ( -0.762 0.000 6.797) 6.840 4.088 ( 0.887 -0.000 -2.916) 3.048 4.520 ( 2.616 -0.000 -3.985) 4.766 4.542 ( -0.225 -0.000 -3.684) 3.691 5.103 ( 2.443 -0.000 -4.722) 5.316 5.368 ( 3.885 0.000 -1.507) 4.167 5.414 ( 2.594 0.000 -0.583) 2.659 5.450 ( -0.257 0.000 2.041) 2.057 5.582 ( -0.791 -0.000 -5.670) 5.725 5.780 ( 0.378 -0.000 -3.085) 3.108 5.799 ( -2.110 -0.000 -3.487) 4.076 6.012 ( 2.110 0.000 5.352) 5.753 6.384 ( 0.714 -0.000 -2.968) 3.052 6.393 ( -1.691 0.000 1.468) 2.239 6.630 ( 0.450 0.000 0.213) 0.498 6.706 ( -8.597 -0.000 1.216) 8.683 6.995 ( 0.836 -0.000 -2.949) 3.065 7.053 ( -1.199 0.000 9.487) 9.563 7.223 ( 0.335 0.000 0.027) 0.336 7.731 ( -1.800 0.000 5.979) 6.244 7.966 ( 2.061 0.000 0.715) 2.182 7.993 ( -1.551 -0.000 0.516) 1.635 8.283 ( 5.883 0.000 0.916) 5.954 8.386 ( 3.378 0.000 4.039) 5.265 ======================= Grid point 137 (44/59) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -0.000 -0.000 -20.008) 20.008 0.630 ( -0.000 -0.000 -20.008) 20.008 1.285 ( -0.000 -0.000 -37.770) 37.770 1.305 ( 0.000 0.000 0.036) 0.036 1.711 ( -0.000 -0.000 -0.194) 0.194 1.711 ( -0.000 -0.000 -0.194) 0.194 1.992 ( -0.000 -0.000 -1.013) 1.013 2.045 ( -0.000 -0.000 -2.708) 2.708 2.045 ( -0.000 -0.000 -2.708) 2.708 2.440 ( 0.000 0.000 3.989) 3.989 2.714 ( -0.000 -0.000 -5.730) 5.730 3.023 ( 0.000 0.000 11.088) 11.088 3.115 ( 0.000 0.000 7.305) 7.305 3.115 ( 0.000 0.000 7.305) 7.305 3.443 ( 0.000 0.000 0.827) 0.827 3.443 ( 0.000 0.000 0.827) 0.827 3.581 ( -0.000 -0.000 -4.136) 4.136 4.021 ( -0.000 -0.000 -6.123) 6.123 4.062 ( 0.000 0.000 7.731) 7.731 4.062 ( 0.000 0.000 7.731) 7.731 4.479 ( -0.000 -0.000 -4.723) 4.723 4.479 ( -0.000 -0.000 -4.723) 4.723 5.067 ( -0.000 -0.000 -3.027) 3.027 5.325 ( -0.000 -0.000 -4.585) 4.585 5.465 ( 0.000 0.000 0.377) 0.377 5.465 ( 0.000 0.000 0.377) 0.377 5.495 ( -0.000 -0.000 -4.306) 4.306 5.737 ( -0.000 -0.000 -2.460) 2.460 5.737 ( -0.000 -0.000 -2.460) 2.460 6.117 ( 0.000 0.000 5.776) 5.776 6.353 ( -0.000 -0.000 -2.459) 2.459 6.423 ( 0.000 0.000 3.209) 3.209 6.639 ( 0.000 0.000 0.523) 0.523 6.639 ( 0.000 0.000 0.523) 0.523 6.950 ( -0.000 -0.000 -2.797) 2.797 7.175 ( 0.000 0.000 6.607) 6.607 7.228 ( 0.000 0.000 0.462) 0.462 7.809 ( 0.000 0.000 6.853) 6.853 7.998 ( 0.000 0.000 1.063) 1.063 7.998 ( 0.000 0.000 1.063) 1.063 8.308 ( -0.000 -0.000 -0.828) 0.828 8.497 ( 0.000 0.000 3.278) 3.278 ======================= Grid point 156 (45/59) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -0.053 -0.053 0.000) 0.076 1.356 ( 0.053 0.053 0.000) 0.076 1.486 ( -0.694 -0.694 0.000) 0.982 1.486 ( 0.694 0.694 0.000) 0.982 1.555 ( -0.883 -0.883 0.000) 1.249 1.555 ( 0.883 0.883 0.000) 1.249 2.208 ( -2.739 -2.739 0.000) 3.874 2.208 ( 2.739 2.739 0.000) 3.874 2.532 ( -0.154 -0.154 0.000) 0.217 2.532 ( 0.154 0.154 0.000) 0.217 2.880 ( -1.237 -1.237 0.000) 1.749 2.880 ( 1.237 1.237 0.000) 1.749 3.190 ( -2.929 -2.929 0.000) 4.142 3.190 ( 2.929 2.929 0.000) 4.142 3.509 ( -1.419 -1.419 -0.000) 2.007 3.509 ( 1.419 1.419 -0.000) 2.007 3.576 ( -3.546 -3.546 0.000) 5.014 3.576 ( 3.546 3.546 0.000) 5.014 4.075 ( -1.909 -1.909 0.000) 2.700 4.075 ( 1.909 1.909 0.000) 2.700 4.422 ( -0.843 -0.843 0.000) 1.193 4.422 ( 0.843 0.843 0.000) 1.193 5.091 ( -2.214 -2.214 0.000) 3.130 5.091 ( 2.214 2.214 0.000) 3.130 5.211 ( -2.398 -2.398 0.000) 3.392 5.211 ( 2.398 2.398 0.000) 3.392 5.764 ( -2.112 -2.112 -0.000) 2.986 5.764 ( 2.112 2.112 0.000) 2.986 5.845 ( -0.969 -0.969 0.000) 1.370 5.845 ( 0.969 0.969 0.000) 1.370 6.645 ( -0.091 -0.091 0.000) 0.129 6.645 ( 0.091 0.091 0.000) 0.129 6.708 ( -0.048 -0.048 0.000) 0.068 6.708 ( 0.048 0.048 0.000) 0.068 7.275 ( -2.211 -2.211 0.000) 3.126 7.275 ( 2.211 2.211 0.000) 3.126 7.301 ( -4.534 -4.534 0.000) 6.413 7.301 ( 4.534 4.534 0.000) 6.413 7.918 ( -3.203 -3.203 0.000) 4.530 7.918 ( 3.203 3.203 0.000) 4.530 8.119 ( -0.142 -0.142 0.000) 0.201 8.119 ( 0.142 0.142 0.000) 0.201 ======================= Grid point 163 (46/59) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 16.106 0.000 -0.000) 16.106 1.049 ( 11.288 0.000 -0.000) 11.288 1.268 ( 1.412 0.000 -0.000) 1.412 1.500 ( 0.110 0.000 -0.000) 0.110 1.653 ( -0.684 -0.000 0.000) 0.684 1.820 ( -0.612 -0.000 0.000) 0.612 1.946 ( 3.597 0.000 -0.000) 3.597 2.089 ( 4.031 0.000 -0.000) 4.031 2.389 ( 23.378 0.000 -0.000) 23.378 2.503 ( -2.954 -0.000 0.000) 2.954 2.673 ( -3.124 -0.000 0.000) 3.124 2.856 ( -8.025 -0.000 0.000) 8.025 3.100 ( 10.961 0.000 -0.000) 10.961 3.266 ( -6.558 -0.000 0.000) 6.558 3.355 ( -9.524 -0.000 0.000) 9.524 3.403 ( -7.165 -0.000 0.000) 7.165 3.520 ( -6.646 -0.000 0.000) 6.646 3.857 ( -9.514 -0.000 0.000) 9.514 3.936 ( 0.648 0.000 -0.000) 0.648 4.230 ( -3.883 -0.000 0.000) 3.883 4.537 ( 7.627 0.000 -0.000) 7.627 4.769 ( 4.988 0.000 -0.000) 4.988 4.961 ( 3.839 0.000 -0.000) 3.839 5.241 ( 0.267 0.000 -0.000) 0.267 5.426 ( 1.049 0.000 -0.000) 1.049 5.515 ( 1.755 0.000 -0.000) 1.755 5.581 ( 2.505 0.000 -0.000) 2.505 5.740 ( 0.133 0.000 -0.000) 0.133 5.814 ( 0.807 0.000 -0.000) 0.807 5.915 ( -2.445 -0.000 0.000) 2.445 6.485 ( 3.361 0.000 -0.000) 3.361 6.499 ( -0.299 -0.000 0.000) 0.299 6.653 ( -0.301 -0.000 0.000) 0.301 6.804 ( -5.990 -0.000 0.000) 5.990 7.003 ( -3.230 -0.000 0.000) 3.230 7.135 ( -12.558 -0.000 0.000) 12.558 7.240 ( 3.410 0.000 -0.000) 3.410 7.470 ( 14.030 0.000 -0.000) 14.030 7.812 ( -6.375 -0.000 0.000) 6.375 7.933 ( -0.720 -0.000 0.000) 0.720 8.135 ( -0.534 -0.000 0.000) 0.534 8.419 ( -4.163 -0.000 0.000) 4.163 ======================= Grid point 171 (47/59) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 7.183 -0.422 -0.000) 7.196 1.205 ( 8.576 2.819 -0.000) 9.027 1.359 ( 5.785 -5.209 -0.000) 7.785 1.516 ( 2.049 -1.326 -0.000) 2.441 1.628 ( -1.311 1.840 0.000) 2.259 1.762 ( -2.747 5.065 0.000) 5.761 2.038 ( 3.841 -6.179 -0.000) 7.276 2.168 ( 3.238 -2.932 -0.000) 4.368 2.459 ( -4.866 -1.840 0.000) 5.202 2.558 ( -8.426 2.878 0.000) 8.904 2.710 ( 15.402 -2.195 -0.000) 15.558 2.800 ( -0.008 -3.473 -0.000) 3.473 3.104 ( -8.693 5.687 0.000) 10.387 3.224 ( -2.846 6.662 0.000) 7.245 3.284 ( -3.929 -4.435 -0.000) 5.925 3.341 ( 7.913 -3.690 -0.000) 8.731 3.416 ( -8.791 -2.251 0.000) 9.075 3.736 ( -7.454 0.891 0.000) 7.507 3.970 ( 0.178 -3.510 -0.000) 3.514 4.145 ( -4.015 3.452 0.000) 5.294 4.664 ( 8.273 -1.334 -0.000) 8.380 4.817 ( 3.960 2.938 -0.000) 4.931 5.036 ( 6.467 0.122 -0.000) 6.468 5.216 ( -0.019 3.860 0.000) 3.860 5.436 ( 2.284 1.461 -0.000) 2.711 5.510 ( 2.065 4.443 0.000) 4.899 5.621 ( 0.097 -2.852 -0.000) 2.854 5.732 ( -2.120 0.494 0.000) 2.177 5.823 ( -0.100 -1.882 -0.000) 1.885 5.887 ( -1.094 0.147 0.000) 1.104 6.461 ( 1.862 3.508 0.000) 3.972 6.509 ( -0.629 1.098 0.000) 1.265 6.675 ( -1.542 -3.556 -0.000) 3.875 6.736 ( -5.705 -2.533 0.000) 6.242 6.958 ( -3.328 -1.188 0.000) 3.534 7.012 ( -8.606 -3.626 0.000) 9.339 7.339 ( 7.155 -2.493 -0.000) 7.577 7.625 ( 3.478 2.827 -0.000) 4.482 7.732 ( 2.103 0.511 -0.000) 2.165 7.910 ( -0.394 2.391 0.000) 2.423 8.144 ( -0.861 -2.950 -0.000) 3.073 8.322 ( -6.561 1.774 0.000) 6.797 ======================= Grid point 172 (48/59) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 6.556 0.000 -0.547) 6.579 1.275 ( 11.942 0.000 3.341) 12.400 1.324 ( 4.514 0.000 2.324) 5.077 1.505 ( 0.659 0.000 0.680) 0.947 1.668 ( -0.614 0.000 2.957) 3.020 1.756 ( -2.254 -0.000 -6.178) 6.576 2.016 ( 2.298 0.000 3.590) 4.263 2.155 ( 4.783 0.000 1.074) 4.902 2.439 ( -4.861 -0.000 -0.721) 4.914 2.583 ( -4.827 -0.000 0.149) 4.830 2.691 ( 1.263 0.000 1.161) 1.715 2.845 ( 7.961 0.000 7.211) 10.741 3.029 ( -8.942 -0.000 -11.335) 14.437 3.247 ( -3.746 -0.000 2.367) 4.431 3.289 ( 12.475 0.000 0.425) 12.482 3.389 ( -7.947 -0.000 2.079) 8.215 3.449 ( -6.357 0.000 9.134) 11.128 3.713 ( -7.999 -0.000 -2.746) 8.457 3.888 ( -0.228 -0.000 -6.526) 6.530 4.195 ( -2.501 -0.000 1.468) 2.900 4.634 ( 7.542 0.000 -2.413) 7.919 4.801 ( 4.289 -0.000 -4.683) 6.351 5.045 ( 6.428 0.000 1.120) 6.525 5.260 ( -0.056 0.000 2.257) 2.258 5.395 ( 2.024 -0.000 -5.961) 6.295 5.511 ( 0.356 -0.000 -2.867) 2.889 5.651 ( 1.518 0.000 4.866) 5.098 5.751 ( 0.970 0.000 0.455) 1.071 5.832 ( -1.187 0.000 3.362) 3.566 5.894 ( -1.206 -0.000 0.707) 1.398 6.473 ( 0.942 -0.000 -2.260) 2.448 6.513 ( -0.676 -0.000 -0.598) 0.902 6.627 ( -1.251 -0.000 -1.769) 2.167 6.723 ( -5.598 -0.000 0.793) 5.654 6.976 ( -11.387 -0.000 1.417) 11.475 6.994 ( -0.721 0.000 3.354) 3.431 7.299 ( 4.857 0.000 -2.708) 5.560 7.677 ( 12.187 0.000 2.703) 12.483 7.727 ( -5.297 -0.000 0.321) 5.307 7.944 ( 0.546 0.000 2.028) 2.100 8.108 ( -1.145 -0.000 -1.915) 2.231 8.332 ( -6.925 -0.000 -0.519) 6.944 ======================= Grid point 178 (49/59) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 3.515 3.514 0.000) 4.971 1.243 ( 3.514 3.515 0.000) 4.971 1.512 ( 4.867 -2.523 -0.000) 5.483 1.512 ( -2.523 4.867 0.000) 5.483 1.636 ( 4.845 -2.882 -0.000) 5.637 1.636 ( -2.882 4.845 0.000) 5.637 2.191 ( 0.691 -2.185 0.000) 2.291 2.191 ( -2.185 0.691 0.000) 2.291 2.430 ( -5.836 -6.173 0.000) 8.495 2.430 ( -6.173 -5.836 0.000) 8.495 2.875 ( 2.023 -1.062 0.000) 2.284 2.875 ( -1.062 2.023 0.000) 2.284 3.017 ( 5.174 0.846 0.000) 5.243 3.017 ( 0.846 5.174 0.000) 5.243 3.326 ( -4.017 -7.013 -0.000) 8.082 3.326 ( -7.013 -4.017 0.000) 8.082 3.572 ( 7.554 -5.393 -0.000) 9.282 3.572 ( -5.393 7.554 0.000) 9.282 4.041 ( -0.810 -1.695 0.000) 1.878 4.041 ( -1.695 -0.810 0.000) 1.878 4.784 ( 6.263 0.739 -0.000) 6.306 4.784 ( 0.739 6.263 0.000) 6.306 5.135 ( 6.904 0.059 -0.000) 6.904 5.135 ( 0.059 6.904 0.000) 6.904 5.463 ( 3.009 2.684 0.000) 4.032 5.463 ( 2.684 3.009 0.000) 4.032 5.674 ( -1.354 -1.892 0.000) 2.326 5.674 ( -1.892 -1.354 0.000) 2.326 5.863 ( -0.291 -2.023 -0.000) 2.043 5.863 ( -2.023 -0.291 0.000) 2.043 6.467 ( 1.734 0.891 0.000) 1.949 6.467 ( 0.891 1.734 0.000) 1.949 6.703 ( -2.950 -3.371 0.000) 4.479 6.703 ( -3.371 -2.950 0.000) 4.479 6.961 ( -4.006 -4.293 0.000) 5.872 6.961 ( -4.293 -4.006 0.000) 5.872 7.499 ( 2.455 -0.279 0.000) 2.471 7.499 ( -0.279 2.455 0.000) 2.471 7.840 ( 4.146 2.603 0.000) 4.896 7.840 ( 2.603 4.146 0.000) 4.896 8.207 ( -0.076 -5.692 -0.000) 5.693 8.207 ( -5.692 -0.076 0.000) 5.693 ======================= Grid point 180 (50/59) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 3.768 1.466 -2.076) 4.545 1.349 ( 6.345 4.184 2.728) 8.075 1.472 ( 7.196 -2.465 0.958) 7.667 1.544 ( 2.019 -1.136 -0.323) 2.339 1.640 ( -0.277 1.917 2.012) 2.793 1.688 ( -2.565 3.757 -4.039) 6.084 2.101 ( 2.873 -6.424 1.686) 7.237 2.211 ( -1.447 -1.598 1.881) 2.861 2.349 ( -7.220 -3.013 2.487) 8.209 2.469 ( -9.233 -0.054 6.469) 11.274 2.716 ( 3.705 -2.315 -8.479) 9.539 2.866 ( -6.121 3.995 -11.140) 13.324 3.045 ( 11.440 -0.938 7.483) 13.702 3.216 ( -3.753 -1.407 3.682) 5.443 3.281 ( -5.470 0.879 5.808) 8.026 3.313 ( -4.856 1.290 4.942) 7.048 3.494 ( 6.589 -4.053 -0.325) 7.742 3.625 ( -6.125 -0.796 -1.062) 6.267 3.909 ( 1.586 -0.501 -8.003) 8.174 4.138 ( -1.175 2.847 3.145) 4.402 4.749 ( 6.447 -1.065 -3.581) 7.451 4.822 ( 1.493 3.282 -4.454) 5.730 5.145 ( 6.908 -0.065 1.343) 7.038 5.230 ( -0.081 4.145 1.895) 4.558 5.415 ( 2.849 1.941 -6.047) 6.960 5.500 ( -1.087 0.156 -3.144) 3.330 5.657 ( 1.766 1.825 4.125) 4.844 5.757 ( -0.439 0.349 4.752) 4.785 5.835 ( -0.160 -2.478 2.068) 3.232 5.871 ( -1.851 0.200 0.927) 2.080 6.467 ( 0.773 1.484 -1.357) 2.155 6.488 ( -1.301 0.450 -0.702) 1.545 6.633 ( -1.535 -2.588 -1.870) 3.543 6.675 ( -3.685 -2.258 0.303) 4.332 6.866 ( -7.182 -3.597 -1.612) 8.193 6.989 ( -1.670 -1.280 5.400) 5.796 7.382 ( 4.164 -0.859 -6.266) 7.572 7.642 ( -2.608 1.985 4.686) 5.719 7.821 ( 7.872 2.204 -0.264) 8.179 7.954 ( 2.129 1.400 3.957) 4.706 8.114 ( -1.042 -4.146 -1.721) 4.609 8.212 ( -7.549 1.065 -0.350) 7.632 ======================= Grid point 181 (51/59) ======================= q-point: (-0.25 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 2.557 0.000 0.100) 2.558 1.368 ( 5.814 -0.000 -4.521) 7.366 1.495 ( 6.410 0.000 2.402) 6.845 1.541 ( 0.897 0.000 0.752) 1.171 1.608 ( -1.611 -0.000 -5.445) 5.679 1.696 ( -1.456 0.000 2.160) 2.606 2.090 ( -0.230 0.000 2.241) 2.253 2.221 ( 2.542 0.000 0.089) 2.544 2.403 ( -2.149 0.000 6.814) 7.144 2.569 ( -2.947 0.000 5.379) 6.134 2.618 ( -6.491 -0.000 -1.337) 6.627 2.725 ( -7.187 -0.000 -9.705) 12.076 3.123 ( 9.811 0.000 3.230) 10.329 3.248 ( -3.312 0.000 4.714) 5.761 3.331 ( -4.467 -0.000 3.116) 5.446 3.393 ( -0.145 -0.000 -5.428) 5.430 3.520 ( -2.008 0.000 7.528) 7.791 3.586 ( -2.835 -0.000 1.702) 3.307 3.800 ( 2.812 -0.000 -5.784) 6.432 4.184 ( -0.116 -0.000 -0.496) 0.510 4.673 ( 5.553 -0.000 -5.190) 7.601 4.762 ( 1.721 -0.000 -6.458) 6.683 5.170 ( 7.324 0.000 2.197) 7.647 5.301 ( -0.148 0.000 3.406) 3.409 5.337 ( 3.035 -0.000 -6.766) 7.416 5.467 ( -1.608 -0.000 -1.072) 1.933 5.731 ( 1.861 0.000 2.484) 3.104 5.786 ( 3.006 0.000 0.457) 3.041 5.863 ( -1.256 0.000 1.761) 2.163 5.897 ( -1.629 0.000 2.510) 2.992 6.461 ( -2.791 -0.000 -2.448) 3.713 6.476 ( 0.995 0.000 1.973) 2.209 6.592 ( -0.622 -0.000 -1.466) 1.593 6.665 ( -3.321 -0.000 0.196) 3.327 6.829 ( -10.532 -0.000 1.288) 10.611 7.060 ( -0.928 0.000 4.912) 4.999 7.289 ( 3.544 -0.000 -5.930) 6.908 7.670 ( -1.876 -0.000 -0.932) 2.094 7.899 ( 7.811 0.000 6.346) 10.064 7.993 ( 3.186 0.000 0.882) 3.306 8.059 ( -2.044 -0.000 -1.397) 2.476 8.233 ( -6.326 -0.000 1.762) 6.567 ======================= Grid point 188 (52/59) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 1.096 1.096 -0.736) 1.716 1.420 ( 4.697 4.697 -5.937) 8.909 1.522 ( -0.538 -0.538 -8.041) 8.077 1.563 ( 2.002 2.002 3.499) 4.502 1.618 ( 0.584 0.584 0.662) 1.059 1.667 ( -0.679 -0.679 1.885) 2.116 2.095 ( -4.576 -4.576 -1.111) 6.567 2.228 ( 2.016 2.016 6.335) 6.947 2.417 ( -1.598 -1.598 7.722) 8.046 2.488 ( -4.422 -4.422 10.145) 11.917 2.614 ( 0.230 0.230 -7.947) 7.953 2.653 ( -1.319 -1.319 -9.258) 9.444 3.199 ( 1.373 1.373 1.930) 2.737 3.239 ( -2.869 -2.869 4.532) 6.083 3.310 ( 1.090 1.090 3.315) 3.656 3.358 ( -1.054 -1.054 -7.302) 7.452 3.477 ( -0.321 -0.321 6.623) 6.638 3.588 ( -3.555 -3.555 4.363) 6.656 3.840 ( 1.921 1.921 -5.490) 6.125 4.176 ( 2.453 2.453 0.207) 3.475 4.738 ( 1.667 1.667 -6.445) 6.863 4.753 ( 0.951 0.951 -5.816) 5.970 5.257 ( 2.706 2.706 2.476) 4.557 5.270 ( 2.169 2.169 3.139) 4.389 5.362 ( 2.158 2.158 -6.541) 7.217 5.450 ( -0.957 -0.957 -0.841) 1.593 5.749 ( 2.371 2.371 3.690) 4.986 5.804 ( 0.928 0.928 0.269) 1.340 5.863 ( -0.601 -0.601 1.691) 1.892 5.876 ( -1.042 -1.042 2.266) 2.704 6.439 ( -2.344 -2.344 -2.499) 4.151 6.480 ( 0.585 0.585 3.386) 3.485 6.613 ( -0.011 -0.011 0.558) 0.558 6.613 ( -1.513 -1.513 -3.369) 3.991 6.760 ( -6.035 -6.035 0.818) 8.574 7.047 ( -1.215 -1.215 4.502) 4.818 7.323 ( 1.721 1.721 -6.373) 6.822 7.653 ( -0.222 -0.222 -0.242) 0.396 7.954 ( 3.725 3.725 4.433) 6.885 8.007 ( -0.205 -0.205 -0.368) 0.469 8.086 ( -1.686 -1.686 0.999) 2.586 8.154 ( -0.841 -0.841 3.693) 3.880 ======================= Grid point 189 (53/59) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 0.547 0.000 0.614) 0.823 1.319 ( 2.307 -0.000 -10.750) 10.995 1.356 ( -2.531 -0.000 -12.543) 12.796 1.631 ( 2.861 0.000 2.570) 3.846 1.645 ( 0.924 0.000 3.225) 3.355 1.701 ( -1.044 0.000 2.397) 2.614 2.071 ( -2.748 0.000 2.187) 3.512 2.293 ( 7.054 0.000 -3.808) 8.016 2.394 ( -3.240 -0.000 -8.440) 9.041 2.507 ( -4.712 -0.000 2.588) 5.376 2.653 ( -1.095 0.000 10.294) 10.352 2.667 ( -1.973 0.000 11.350) 11.520 3.093 ( -4.800 -0.000 -20.517) 21.071 3.200 ( 4.518 -0.000 -6.281) 7.737 3.299 ( -2.285 0.000 5.705) 6.146 3.336 ( -5.312 -0.000 3.077) 6.139 3.631 ( 3.477 0.000 7.311) 8.096 3.672 ( -0.859 0.000 10.241) 10.277 3.791 ( 0.405 -0.000 -1.480) 1.534 4.183 ( 2.639 -0.000 -2.445) 3.597 4.653 ( 2.812 -0.000 -5.605) 6.271 4.678 ( -0.171 -0.000 -6.033) 6.035 5.273 ( 2.572 -0.000 -6.205) 6.717 5.312 ( 5.378 0.000 2.680) 6.009 5.355 ( 0.183 0.000 3.642) 3.647 5.443 ( -1.073 -0.000 0.244) 1.100 5.770 ( 2.782 -0.000 -4.452) 5.250 5.823 ( 1.643 0.000 0.759) 1.810 5.860 ( -0.473 -0.000 -0.086) 0.480 5.893 ( -2.124 0.000 1.717) 2.732 6.381 ( -2.851 -0.000 -1.947) 3.453 6.534 ( 0.211 -0.000 -5.198) 5.202 6.580 ( 1.872 0.000 7.271) 7.508 6.647 ( -1.889 0.000 1.766) 2.586 6.737 ( -7.512 -0.000 5.143) 9.104 7.076 ( -2.089 -0.000 0.724) 2.211 7.260 ( 2.448 -0.000 -3.970) 4.664 7.646 ( -0.585 -0.000 0.108) 0.595 7.969 ( 0.977 -0.000 -0.963) 1.372 7.999 ( -2.776 -0.000 -1.145) 3.003 8.158 ( 6.409 0.000 7.793) 10.090 8.231 ( -1.959 0.000 5.136) 5.497 ======================= Grid point 197 (54/59) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -0.000 -0.000 -15.014) 15.014 1.135 ( -0.000 -0.000 -15.014) 15.014 1.282 ( 0.000 0.000 1.349) 1.349 1.683 ( 0.000 0.000 1.975) 1.975 1.683 ( 0.000 0.000 1.975) 1.975 1.733 ( 0.000 0.000 1.035) 1.035 2.101 ( 0.000 0.000 2.702) 2.702 2.224 ( -0.000 -0.000 -9.591) 9.591 2.224 ( -0.000 -0.000 -9.591) 9.591 2.593 ( 0.000 0.000 10.791) 10.791 2.701 ( -0.000 -0.000 -25.335) 25.335 2.829 ( 0.000 0.000 12.036) 12.036 2.829 ( 0.000 0.000 12.036) 12.036 3.082 ( -0.000 -0.000 -11.379) 11.379 3.360 ( 0.000 0.000 4.872) 4.872 3.360 ( 0.000 0.000 4.872) 4.872 3.715 ( -0.000 -0.000 -4.828) 4.828 3.817 ( 0.000 0.000 9.786) 9.786 3.817 ( 0.000 0.000 9.786) 9.786 4.161 ( -0.000 -0.000 -3.842) 3.842 4.599 ( -0.000 -0.000 -4.508) 4.508 4.599 ( -0.000 -0.000 -4.508) 4.508 5.199 ( -0.000 -0.000 -6.013) 6.013 5.408 ( 0.000 0.000 3.322) 3.322 5.408 ( 0.000 0.000 3.322) 3.322 5.429 ( -0.000 -0.000 -1.457) 1.457 5.681 ( -0.000 -0.000 -8.052) 8.052 5.830 ( -0.000 -0.000 -2.641) 2.641 5.830 ( -0.000 -0.000 -2.641) 2.641 5.940 ( 0.000 0.000 5.751) 5.751 6.349 ( 0.000 0.000 0.730) 0.730 6.463 ( -0.000 -0.000 -4.846) 4.846 6.635 ( -0.000 -0.000 -0.060) 0.060 6.635 ( -0.000 -0.000 -0.060) 0.060 6.851 ( 0.000 0.000 14.771) 14.771 7.046 ( -0.000 -0.000 -2.528) 2.528 7.236 ( -0.000 -0.000 -1.631) 1.631 7.658 ( 0.000 0.000 2.430) 2.430 7.971 ( 0.000 0.000 0.269) 0.269 7.971 ( 0.000 0.000 0.269) 0.269 8.278 ( 0.000 0.000 3.121) 3.121 8.331 ( 0.000 0.000 8.103) 8.103 ======================= Grid point 242 (55/59) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 6.378 0.000 -0.000) 6.378 1.354 ( 4.001 0.000 -0.000) 4.001 1.421 ( 10.085 0.000 -0.000) 10.085 1.554 ( 5.575 0.000 -0.000) 5.575 1.621 ( -1.778 -0.000 0.000) 1.778 1.789 ( -1.159 -0.000 0.000) 1.159 2.017 ( 2.203 0.000 -0.000) 2.203 2.150 ( -0.798 -0.000 0.000) 0.798 2.330 ( -9.867 -0.000 0.000) 9.867 2.420 ( -13.511 -0.000 0.000) 13.511 2.783 ( 4.451 0.000 -0.000) 4.451 2.949 ( 14.914 0.000 -0.000) 14.914 3.023 ( -7.914 -0.000 0.000) 7.914 3.177 ( -3.691 -0.000 0.000) 3.691 3.241 ( -2.428 -0.000 0.000) 2.428 3.262 ( -8.741 -0.000 0.000) 8.741 3.466 ( 8.362 0.000 -0.000) 8.362 3.627 ( -6.771 -0.000 0.000) 6.771 3.972 ( 3.605 0.000 -0.000) 3.605 4.133 ( -2.637 -0.000 0.000) 2.637 4.763 ( 6.996 0.000 -0.000) 6.996 4.883 ( 1.690 0.000 -0.000) 1.690 5.135 ( 6.730 0.000 -0.000) 6.730 5.244 ( 0.052 0.000 -0.000) 0.052 5.475 ( 1.830 0.000 -0.000) 1.830 5.562 ( -3.394 -0.000 0.000) 3.394 5.598 ( 4.187 0.000 -0.000) 4.187 5.728 ( -0.583 -0.000 0.000) 0.583 5.794 ( -0.751 -0.000 0.000) 0.751 5.868 ( -2.091 -0.000 0.000) 2.091 6.484 ( -0.557 -0.000 0.000) 0.557 6.515 ( -0.957 -0.000 0.000) 0.957 6.620 ( -1.683 -0.000 0.000) 1.683 6.652 ( -2.964 -0.000 0.000) 2.964 6.879 ( -4.526 -0.000 0.000) 4.526 6.915 ( -3.444 -0.000 0.000) 3.444 7.427 ( 7.451 0.000 -0.000) 7.451 7.617 ( -4.032 -0.000 0.000) 4.032 7.846 ( 9.110 0.000 -0.000) 9.110 7.929 ( 0.835 0.000 -0.000) 0.835 8.096 ( -2.422 -0.000 0.000) 2.422 8.221 ( -8.431 -0.000 0.000) 8.431 ======================= Grid point 250 (56/59) ======================= q-point: ( 0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 3.600 3.424 0.000) 4.969 1.356 ( 3.424 3.600 0.000) 4.969 1.555 ( 4.277 -1.748 -0.000) 4.620 1.555 ( -1.748 4.277 0.000) 4.620 1.688 ( 7.820 -1.514 -0.000) 7.965 1.688 ( -1.514 7.820 0.000) 7.965 2.133 ( -0.314 -4.600 -0.000) 4.611 2.133 ( -4.600 -0.314 0.000) 4.611 2.243 ( -6.316 -6.957 0.000) 9.396 2.243 ( -6.957 -6.316 0.000) 9.396 2.890 ( 3.343 -2.624 -0.000) 4.250 2.890 ( -2.624 3.343 0.000) 4.250 3.130 ( 7.555 -0.280 -0.000) 7.561 3.130 ( -0.280 7.555 0.000) 7.561 3.186 ( -2.266 -3.584 0.000) 4.240 3.186 ( -3.584 -2.266 0.000) 4.240 3.554 ( -1.057 -3.230 0.000) 3.399 3.554 ( -3.230 -1.057 0.000) 3.399 4.058 ( 2.300 1.206 0.000) 2.597 4.058 ( 1.206 2.300 0.000) 2.597 4.857 ( 3.965 -0.947 -0.000) 4.076 4.857 ( -0.947 3.965 0.000) 4.076 5.216 ( 3.989 0.033 -0.000) 3.989 5.216 ( 0.033 3.989 0.000) 3.989 5.506 ( 0.734 -0.850 -0.000) 1.123 5.506 ( -0.850 0.734 0.000) 1.123 5.673 ( 2.620 0.788 0.000) 2.736 5.673 ( 0.788 2.620 0.000) 2.736 5.826 ( 0.308 -3.028 -0.000) 3.043 5.826 ( -3.028 0.308 0.000) 3.043 6.487 ( 0.630 -0.283 -0.000) 0.690 6.487 ( -0.283 0.630 0.000) 0.690 6.626 ( -1.708 -2.234 0.000) 2.812 6.626 ( -2.234 -1.708 0.000) 2.812 6.868 ( -2.192 -2.333 0.000) 3.201 6.868 ( -2.333 -2.192 0.000) 3.201 7.537 ( 1.989 0.929 0.000) 2.195 7.537 ( 0.929 1.989 0.000) 2.195 7.930 ( 2.808 2.667 0.000) 3.872 7.930 ( 2.667 2.808 0.000) 3.872 8.110 ( -1.374 -5.739 -0.000) 5.901 8.110 ( -5.739 -1.374 0.000) 5.901 ======================= Grid point 252 (57/59) ======================= q-point: (-0.38 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 2.479 -0.000 -4.255) 4.925 1.481 ( 4.612 0.000 5.758) 7.377 1.540 ( 4.689 0.000 0.856) 4.767 1.574 ( 2.029 -0.000 -2.787) 3.447 1.654 ( 2.152 0.000 -0.745) 2.277 1.702 ( -1.033 -0.000 -8.305) 8.369 2.064 ( -1.145 -0.000 -0.291) 1.182 2.163 ( -2.418 0.000 3.885) 4.576 2.229 ( -3.066 0.000 9.330) 9.821 2.316 ( -10.327 0.000 9.385) 13.954 2.762 ( 4.349 -0.000 -10.506) 11.370 2.825 ( -3.757 -0.000 -11.482) 12.081 3.147 ( -0.780 0.000 2.930) 3.032 3.160 ( -1.569 0.000 2.648) 3.078 3.240 ( 6.413 0.000 8.376) 10.549 3.327 ( -1.013 0.000 10.706) 10.753 3.487 ( -2.037 -0.000 -5.023) 5.421 3.527 ( -4.582 -0.000 -1.455) 4.807 3.955 ( 3.200 -0.000 -7.782) 8.415 4.166 ( 1.195 0.000 4.221) 4.387 4.814 ( 3.821 -0.000 -4.090) 5.597 4.851 ( -0.727 -0.000 -4.533) 4.591 5.229 ( 4.387 0.000 1.803) 4.743 5.261 ( 0.097 0.000 2.086) 2.089 5.459 ( 1.207 -0.000 -4.104) 4.278 5.474 ( -1.426 -0.000 -3.957) 4.206 5.712 ( 3.197 0.000 4.290) 5.350 5.770 ( -0.056 0.000 5.571) 5.571 5.807 ( 0.540 0.000 1.985) 2.057 5.842 ( -2.557 -0.000 1.589) 3.011 6.464 ( -1.106 -0.000 -2.430) 2.670 6.482 ( -0.487 -0.000 -1.612) 1.684 6.604 ( -0.096 -0.000 0.015) 0.097 6.619 ( -1.870 -0.000 0.590) 1.961 6.755 ( -4.051 -0.000 -5.386) 6.740 6.956 ( -1.624 0.000 6.663) 6.858 7.435 ( 2.888 -0.000 -7.258) 7.811 7.638 ( -0.003 0.000 3.409) 3.409 7.933 ( 4.716 0.000 1.528) 4.957 8.004 ( 3.040 0.000 3.067) 4.318 8.047 ( -2.550 -0.000 -1.296) 2.861 8.113 ( -6.528 -0.000 1.521) 6.703 ======================= Grid point 260 (58/59) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -0.000 -0.000 -1.816) 1.816 1.510 ( -0.000 -0.000 -10.191) 10.191 1.510 ( -0.000 -0.000 -10.191) 10.191 1.619 ( 0.000 0.000 6.151) 6.151 1.628 ( 0.000 0.000 0.499) 0.499 1.628 ( 0.000 0.000 0.499) 0.499 2.014 ( 0.000 0.000 0.790) 0.790 2.301 ( 0.000 0.000 9.058) 9.058 2.378 ( 0.000 0.000 10.081) 10.081 2.378 ( 0.000 0.000 10.081) 10.081 2.633 ( -0.000 -0.000 -9.517) 9.517 2.633 ( -0.000 -0.000 -9.517) 9.517 3.198 ( 0.000 0.000 5.314) 5.314 3.198 ( 0.000 0.000 5.314) 5.314 3.319 ( -0.000 -0.000 -14.056) 14.056 3.389 ( -0.000 -0.000 -8.140) 8.140 3.492 ( 0.000 0.000 12.088) 12.088 3.492 ( 0.000 0.000 12.088) 12.088 3.871 ( -0.000 -0.000 -6.559) 6.559 4.221 ( 0.000 0.000 0.776) 0.776 4.762 ( -0.000 -0.000 -6.183) 6.183 4.762 ( -0.000 -0.000 -6.183) 6.183 5.303 ( 0.000 0.000 3.371) 3.371 5.303 ( 0.000 0.000 3.371) 3.371 5.391 ( -0.000 -0.000 -6.529) 6.529 5.431 ( -0.000 -0.000 -0.503) 0.503 5.798 ( 0.000 0.000 4.242) 4.242 5.839 ( 0.000 0.000 1.035) 1.035 5.842 ( 0.000 0.000 1.655) 1.655 5.842 ( 0.000 0.000 1.655) 1.655 6.400 ( -0.000 -0.000 -3.677) 3.677 6.485 ( 0.000 0.000 3.618) 3.618 6.620 ( 0.000 0.000 1.116) 1.116 6.620 ( 0.000 0.000 1.116) 1.116 6.640 ( -0.000 -0.000 -4.897) 4.897 7.024 ( 0.000 0.000 4.154) 4.154 7.356 ( -0.000 -0.000 -6.252) 6.252 7.652 ( -0.000 -0.000 -0.696) 0.696 7.998 ( -0.000 -0.000 -1.854) 1.854 7.998 ( -0.000 -0.000 -1.854) 1.854 8.067 ( 0.000 0.000 8.563) 8.563 8.142 ( 0.000 0.000 5.770) 5.770 ======================= Grid point 322 (59/59) ======================= q-point: ( 0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 -0.000) 0.000 1.570 ( 0.000 0.000 -0.000) 0.000 1.771 ( -0.000 -0.000 0.000) 0.000 1.771 ( 0.000 0.000 -0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 -0.000) 0.000 2.119 ( 0.000 0.000 -0.000) 0.000 2.894 ( 0.000 0.000 -0.000) 0.000 2.894 ( 0.000 0.000 -0.000) 0.000 3.126 ( 0.000 0.000 -0.000) 0.000 3.126 ( 0.000 0.000 -0.000) 0.000 3.215 ( 0.000 0.000 -0.000) 0.000 3.215 ( 0.000 0.000 -0.000) 0.000 3.507 ( 0.000 0.000 0.000) 0.000 3.507 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.876 ( 0.000 0.000 -0.000) 0.000 4.876 ( 0.000 0.000 -0.000) 0.000 5.245 ( 0.000 0.000 -0.000) 0.000 5.245 ( 0.000 0.000 -0.000) 0.000 5.498 ( 0.000 0.000 0.000) 0.000 5.498 ( 0.000 0.000 0.000) 0.000 5.715 ( 0.000 0.000 0.000) 0.000 5.715 ( 0.000 0.000 0.000) 0.000 5.798 ( 0.000 0.000 -0.000) 0.000 5.798 ( 0.000 0.000 -0.000) 0.000 6.488 ( 0.000 0.000 0.000) 0.000 6.488 ( 0.000 0.000 0.000) 0.000 6.597 ( 0.000 0.000 -0.000) 0.000 6.597 ( 0.000 0.000 -0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 7.564 ( 0.000 0.000 0.000) 0.000 7.564 ( 0.000 0.000 0.000) 0.000 7.988 ( -0.000 -0.000 0.000) 0.000 7.988 ( -0.000 -0.000 0.000) 0.000 8.035 ( 0.000 0.000 -0.000) 0.000 8.035 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21504 10.0 221.393 221.393 286.901 0.000 -0.000 0.000 3/21504 20.0 40.317 40.317 56.468 0.000 -0.000 0.000 3/21504 30.0 15.904 15.904 23.407 0.000 -0.000 0.000 3/21504 40.0 8.797 8.797 13.342 0.000 -0.000 0.000 3/21504 50.0 5.808 5.808 8.957 0.000 -0.000 0.000 3/21504 60.0 4.255 4.255 6.617 0.000 -0.000 0.000 3/21504 70.0 3.335 3.335 5.205 0.000 -0.000 0.000 3/21504 80.0 2.737 2.737 4.276 0.000 -0.000 0.000 3/21504 90.0 2.322 2.322 3.625 0.000 -0.000 0.000 3/21504 100.0 2.018 2.018 3.148 0.000 -0.000 0.000 3/21504 110.0 1.787 1.787 2.783 0.000 -0.000 0.000 3/21504 120.0 1.605 1.605 2.495 0.000 -0.000 0.000 3/21504 130.0 1.458 1.458 2.263 0.000 -0.000 0.000 3/21504 140.0 1.337 1.337 2.072 0.000 -0.000 0.000 3/21504 150.0 1.236 1.236 1.911 0.000 -0.000 0.000 3/21504 160.0 1.149 1.149 1.775 0.000 -0.000 0.000 3/21504 170.0 1.074 1.074 1.657 0.000 -0.000 0.000 3/21504 180.0 1.008 1.008 1.554 0.000 -0.000 0.000 3/21504 190.0 0.951 0.951 1.464 0.000 -0.000 0.000 3/21504 200.0 0.900 0.900 1.384 0.000 -0.000 0.000 3/21504 210.0 0.854 0.854 1.312 0.000 -0.000 0.000 3/21504 220.0 0.813 0.813 1.248 0.000 -0.000 0.000 3/21504 230.0 0.775 0.775 1.190 0.000 -0.000 0.000 3/21504 240.0 0.741 0.741 1.137 0.000 -0.000 0.000 3/21504 250.0 0.710 0.710 1.088 0.000 -0.000 0.000 3/21504 260.0 0.682 0.682 1.044 0.000 -0.000 0.000 3/21504 270.0 0.655 0.655 1.004 0.000 -0.000 0.000 3/21504 280.0 0.631 0.631 0.966 0.000 -0.000 0.000 3/21504 290.0 0.609 0.609 0.931 0.000 -0.000 0.000 3/21504 300.0 0.588 0.588 0.899 0.000 -0.000 0.000 3/21504 310.0 0.568 0.568 0.869 0.000 -0.000 0.000 3/21504 320.0 0.550 0.550 0.840 0.000 -0.000 0.000 3/21504 330.0 0.533 0.533 0.814 0.000 -0.000 0.000 3/21504 340.0 0.517 0.517 0.789 0.000 -0.000 0.000 3/21504 350.0 0.502 0.502 0.766 0.000 -0.000 0.000 3/21504 360.0 0.487 0.487 0.744 0.000 -0.000 0.000 3/21504 370.0 0.474 0.474 0.724 0.000 -0.000 0.000 3/21504 380.0 0.461 0.461 0.704 0.000 -0.000 0.000 3/21504 390.0 0.449 0.449 0.685 0.000 -0.000 0.000 3/21504 400.0 0.438 0.438 0.668 0.000 -0.000 0.000 3/21504 410.0 0.427 0.427 0.651 0.000 -0.000 0.000 3/21504 420.0 0.417 0.417 0.635 0.000 -0.000 0.000 3/21504 430.0 0.407 0.407 0.620 0.000 -0.000 0.000 3/21504 440.0 0.397 0.397 0.606 0.000 -0.000 0.000 3/21504 450.0 0.388 0.388 0.592 0.000 -0.000 0.000 3/21504 460.0 0.380 0.380 0.579 0.000 -0.000 0.000 3/21504 470.0 0.372 0.372 0.567 0.000 -0.000 0.000 3/21504 480.0 0.364 0.364 0.555 0.000 -0.000 0.000 3/21504 490.0 0.356 0.356 0.543 0.000 -0.000 0.000 3/21504 500.0 0.349 0.349 0.532 0.000 -0.000 0.000 3/21504 510.0 0.342 0.342 0.521 0.000 -0.000 0.000 3/21504 520.0 0.336 0.336 0.511 0.000 -0.000 0.000 3/21504 530.0 0.329 0.329 0.502 0.000 -0.000 0.000 3/21504 540.0 0.323 0.323 0.492 0.000 -0.000 0.000 3/21504 550.0 0.317 0.317 0.483 0.000 -0.000 0.000 3/21504 560.0 0.311 0.311 0.474 0.000 -0.000 0.000 3/21504 570.0 0.306 0.306 0.466 0.000 -0.000 0.000 3/21504 580.0 0.301 0.301 0.458 0.000 -0.000 0.000 3/21504 590.0 0.295 0.295 0.450 0.000 -0.000 0.000 3/21504 600.0 0.290 0.290 0.442 0.000 -0.000 0.000 3/21504 610.0 0.286 0.286 0.435 0.000 -0.000 0.000 3/21504 620.0 0.281 0.281 0.428 0.000 -0.000 0.000 3/21504 630.0 0.277 0.277 0.421 0.000 -0.000 0.000 3/21504 640.0 0.272 0.272 0.414 0.000 -0.000 0.000 3/21504 650.0 0.268 0.268 0.408 0.000 -0.000 0.000 3/21504 660.0 0.264 0.264 0.402 0.000 -0.000 0.000 3/21504 670.0 0.260 0.260 0.396 0.000 -0.000 0.000 3/21504 680.0 0.256 0.256 0.390 0.000 -0.000 0.000 3/21504 690.0 0.252 0.252 0.384 0.000 -0.000 0.000 3/21504 700.0 0.249 0.249 0.379 0.000 -0.000 0.000 3/21504 710.0 0.245 0.245 0.373 0.000 -0.000 0.000 3/21504 720.0 0.242 0.242 0.368 0.000 -0.000 0.000 3/21504 730.0 0.238 0.238 0.363 0.000 -0.000 0.000 3/21504 740.0 0.235 0.235 0.358 0.000 -0.000 0.000 3/21504 750.0 0.232 0.232 0.353 0.000 -0.000 0.000 3/21504 760.0 0.229 0.229 0.349 0.000 -0.000 0.000 3/21504 770.0 0.226 0.226 0.344 0.000 -0.000 0.000 3/21504 780.0 0.223 0.223 0.340 0.000 -0.000 0.000 3/21504 790.0 0.220 0.220 0.335 0.000 -0.000 0.000 3/21504 800.0 0.218 0.218 0.331 0.000 -0.000 0.000 3/21504 810.0 0.215 0.215 0.327 0.000 -0.000 0.000 3/21504 820.0 0.212 0.212 0.323 0.000 -0.000 0.000 3/21504 830.0 0.210 0.210 0.319 0.000 -0.000 0.000 3/21504 840.0 0.207 0.207 0.315 0.000 -0.000 0.000 3/21504 850.0 0.205 0.205 0.311 0.000 -0.000 0.000 3/21504 860.0 0.202 0.202 0.308 0.000 -0.000 0.000 3/21504 870.0 0.200 0.200 0.304 0.000 -0.000 0.000 3/21504 880.0 0.198 0.198 0.301 0.000 -0.000 0.000 3/21504 890.0 0.195 0.195 0.297 0.000 -0.000 0.000 3/21504 900.0 0.193 0.193 0.294 0.000 -0.000 0.000 3/21504 910.0 0.191 0.191 0.291 0.000 -0.000 0.000 3/21504 920.0 0.189 0.189 0.288 0.000 -0.000 0.000 3/21504 930.0 0.187 0.187 0.285 0.000 -0.000 0.000 3/21504 940.0 0.185 0.185 0.282 0.000 -0.000 0.000 3/21504 950.0 0.183 0.183 0.279 0.000 -0.000 0.000 3/21504 960.0 0.181 0.181 0.276 0.000 -0.000 0.000 3/21504 970.0 0.179 0.179 0.273 0.000 -0.000 0.000 3/21504 980.0 0.177 0.177 0.270 0.000 -0.000 0.000 3/21504 990.0 0.176 0.176 0.267 0.000 -0.000 0.000 3/21504 1000.0 0.174 0.174 0.265 0.000 -0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:29:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|