----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:27:33]------------------------- 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 -4.532936579999999 4.532936579999999 4.523916370000000 b 4.532936579999999 -4.532936579999999 4.523916370000000 c 4.532936579999999 4.532936579999999 -4.523916370000000 Atomic positions (fractional): *1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 2 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 *3 Nd 0.00054207431381 0.62500000000000 0.87554207431382 144.242 4 Nd 0.87500000000000 0.99945792568619 0.62445792568619 144.242 5 Nd 0.74945792568619 0.12500000000000 0.12445792568619 144.242 6 Nd 0.37500000000000 0.25054207431382 0.37554207431382 144.242 *7 Se 0.10889567105143 0.35536193103252 0.08685866384373 78.960 8 Se 0.10536193103252 0.35889567105143 0.58685866384373 78.960 9 Se 0.64463806896748 0.73149673281121 0.75353374001891 78.960 10 Se 0.97796299279230 0.89110432894857 0.24646625998109 78.960 11 Se 0.77203700720770 0.51850326718879 0.41314133615627 78.960 12 Se 0.48149673281121 0.89463806896748 0.25353374001891 78.960 13 Se 0.64110432894857 0.22796299279230 0.74646625998109 78.960 14 Se 0.26850326718879 0.02203700720770 0.91314133615627 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.065873159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.065873159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.047832740000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 2 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 2 3 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 4 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 2 *5 Nd 0.75000000000000 0.12554207431382 0.87500000000000 144.242 > 3 6 Nd 0.37445792568619 0.25000000000000 0.62500000000000 144.242 > 4 7 Nd 0.75000000000000 0.37445792568619 0.37500000000000 144.242 > 5 8 Nd 0.12554207431382 0.25000000000000 0.12500000000000 144.242 > 6 9 Nd 0.25000000000000 0.62554207431382 0.37500000000000 144.242 > 3 10 Nd 0.87445792568618 0.75000000000000 0.12500000000000 144.242 > 4 11 Nd 0.25000000000000 0.87445792568618 0.87500000000000 144.242 > 5 12 Nd 0.62554207431382 0.75000000000000 0.62500000000000 144.242 > 6 *13 Se 0.16666246191241 0.92019620193132 0.18869946912011 78.960 > 7 14 Se 0.42019620193132 0.16666246191241 0.93869946912011 78.960 > 8 15 Se 0.42019620193132 0.33333753808759 0.31130053087989 78.960 > 9 16 Se 0.07980379806868 0.16666246191241 0.81130053087989 78.960 > 10 17 Se 0.07980379806868 0.33333753808759 0.43869946912011 78.960 > 11 18 Se 0.33333753808759 0.92019620193132 0.56130053087989 78.960 > 12 19 Se 0.16666246191241 0.57980379806868 0.06130053087989 78.960 > 13 20 Se 0.33333753808759 0.57980379806868 0.68869946912011 78.960 > 14 21 Se 0.66666246191241 0.42019620193132 0.68869946912011 78.960 > 7 22 Se 0.92019620193132 0.66666246191241 0.43869946912011 78.960 > 8 23 Se 0.92019620193132 0.83333753808759 0.81130053087989 78.960 > 9 24 Se 0.57980379806868 0.66666246191241 0.31130053087989 78.960 > 10 25 Se 0.57980379806868 0.83333753808759 0.93869946912011 78.960 > 11 26 Se 0.83333753808759 0.42019620193132 0.06130053087989 78.960 > 12 27 Se 0.66666246191241 0.07980379806868 0.56130053087989 78.960 > 13 28 Se 0.83333753808759 0.07980379806868 0.18869946912011 78.960 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.065873159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.065873159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.095665480000001 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.37500000000000 137.327 > 2 4 Ba 0.00000000000000 0.50000000000000 0.87500000000000 137.327 > 2 5 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 6 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 7 Ba 0.50000000000000 0.00000000000000 0.12500000000000 137.327 > 2 8 Ba 0.50000000000000 0.00000000000000 0.62500000000000 137.327 > 2 *9 Nd 0.75000000000000 0.12554207431382 0.43750000000000 144.242 > 3 10 Nd 0.75000000000000 0.12554207431382 0.93750000000000 144.242 > 3 11 Nd 0.37445792568619 0.25000000000000 0.31250000000000 144.242 > 4 12 Nd 0.37445792568619 0.25000000000000 0.81250000000000 144.242 > 4 13 Nd 0.75000000000000 0.37445792568619 0.18750000000000 144.242 > 5 14 Nd 0.75000000000000 0.37445792568619 0.68750000000000 144.242 > 5 15 Nd 0.12554207431382 0.25000000000000 0.06250000000000 144.242 > 6 16 Nd 0.12554207431382 0.25000000000000 0.56250000000000 144.242 > 6 17 Nd 0.25000000000000 0.62554207431382 0.18750000000000 144.242 > 3 18 Nd 0.25000000000000 0.62554207431382 0.68750000000000 144.242 > 3 19 Nd 0.87445792568618 0.75000000000000 0.06250000000000 144.242 > 4 20 Nd 0.87445792568618 0.75000000000000 0.56250000000000 144.242 > 4 21 Nd 0.25000000000000 0.87445792568618 0.43750000000000 144.242 > 5 22 Nd 0.25000000000000 0.87445792568618 0.93750000000000 144.242 > 5 23 Nd 0.62554207431382 0.75000000000000 0.31250000000000 144.242 > 6 24 Nd 0.62554207431382 0.75000000000000 0.81250000000000 144.242 > 6 *25 Se 0.16666246191241 0.92019620193132 0.09434973456005 78.960 > 7 26 Se 0.16666246191241 0.92019620193132 0.59434973456005 78.960 > 7 27 Se 0.42019620193132 0.16666246191241 0.46934973456005 78.960 > 8 28 Se 0.42019620193132 0.16666246191241 0.96934973456005 78.960 > 8 29 Se 0.42019620193132 0.33333753808759 0.15565026543995 78.960 > 9 30 Se 0.42019620193132 0.33333753808759 0.65565026543995 78.960 > 9 31 Se 0.07980379806868 0.16666246191241 0.40565026543995 78.960 > 10 32 Se 0.07980379806868 0.16666246191241 0.90565026543995 78.960 > 10 33 Se 0.07980379806868 0.33333753808759 0.21934973456005 78.960 > 11 34 Se 0.07980379806868 0.33333753808759 0.71934973456005 78.960 > 11 35 Se 0.33333753808759 0.92019620193132 0.28065026543995 78.960 > 12 36 Se 0.33333753808759 0.92019620193132 0.78065026543995 78.960 > 12 37 Se 0.16666246191241 0.57980379806868 0.03065026543995 78.960 > 13 38 Se 0.16666246191241 0.57980379806868 0.53065026543995 78.960 > 13 39 Se 0.33333753808759 0.57980379806868 0.34434973456005 78.960 > 14 40 Se 0.33333753808759 0.57980379806868 0.84434973456005 78.960 > 14 41 Se 0.66666246191241 0.42019620193132 0.34434973456005 78.960 > 7 42 Se 0.66666246191241 0.42019620193132 0.84434973456005 78.960 > 7 43 Se 0.92019620193132 0.66666246191241 0.21934973456005 78.960 > 8 44 Se 0.92019620193132 0.66666246191241 0.71934973456005 78.960 > 8 45 Se 0.92019620193132 0.83333753808759 0.40565026543995 78.960 > 9 46 Se 0.92019620193132 0.83333753808759 0.90565026543995 78.960 > 9 47 Se 0.57980379806868 0.66666246191241 0.15565026543995 78.960 > 10 48 Se 0.57980379806868 0.66666246191241 0.65565026543995 78.960 > 10 49 Se 0.57980379806868 0.83333753808759 0.46934973456005 78.960 > 11 50 Se 0.57980379806868 0.83333753808759 0.96934973456005 78.960 > 11 51 Se 0.83333753808759 0.42019620193132 0.03065026543995 78.960 > 12 52 Se 0.83333753808759 0.42019620193132 0.53065026543995 78.960 > 12 53 Se 0.66666246191241 0.07980379806868 0.28065026543995 78.960 > 13 54 Se 0.66666246191241 0.07980379806868 0.78065026543995 78.960 > 13 55 Se 0.83333753808759 0.07980379806868 0.09434973456005 78.960 > 14 56 Se 0.83333753808759 0.07980379806868 0.59434973456005 78.960 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7693978 0.0000000 0.0000000 0.0000000 9.7693978 0.0000000 0.0000000 0.0000000 9.0487268 -------------------------- Born effective charges -------------------------- 1 Ba 2.5292187 0.1254406 -0.0000000 -0.1254406 2.5292187 0.0000000 0.0000000 -0.0000000 3.0179180 2 Ba 2.5292187 -0.1254406 -0.0000000 0.1254406 2.5292187 0.0000000 0.0000000 -0.0000000 3.0179180 3 Nd 4.2281302 -0.0000000 0.5627966 -0.0000000 3.8461480 0.0000000 0.5415756 -0.0000000 3.9049834 4 Nd 3.8461480 -0.0000000 -0.0000000 -0.0000000 4.2281302 -0.5627966 0.0000000 -0.5415756 3.9049834 5 Nd 4.2281302 -0.0000000 -0.5627966 -0.0000000 3.8461480 0.0000000 -0.5415756 -0.0000000 3.9049834 6 Nd 3.8461480 -0.0000000 -0.0000000 -0.0000000 4.2281302 0.5627966 0.0000000 0.5415756 3.9049834 7 Se -2.3538888 -0.2322356 0.1666849 -0.1977811 -2.9478596 0.2928515 0.1141893 0.3609600 -2.7069712 8 Se -2.9478596 -0.1977811 0.2928515 -0.2322356 -2.3538888 0.1666849 0.3609600 0.1141893 -2.7069712 9 Se -2.9478596 0.1977811 -0.2928515 0.2322356 -2.3538888 0.1666849 -0.3609600 0.1141893 -2.7069712 10 Se -2.9478596 0.1977811 0.2928515 0.2322356 -2.3538888 -0.1666849 0.3609600 -0.1141893 -2.7069712 11 Se -2.9478596 -0.1977811 -0.2928515 -0.2322356 -2.3538888 -0.1666849 -0.3609600 -0.1141893 -2.7069712 12 Se -2.3538888 0.2322356 0.1666849 0.1977811 -2.9478596 -0.2928515 0.1141893 -0.3609600 -2.7069712 13 Se -2.3538888 0.2322356 -0.1666849 0.1977811 -2.9478596 0.2928515 -0.1141893 0.3609600 -2.7069712 14 Se -2.3538888 -0.2322356 -0.1666849 -0.1977811 -2.9478596 -0.2928515 -0.1141893 -0.3609600 -2.7069712 ---------------------------------------------------------------------------- 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): 0.005 Solver_block: 100 / 240 - Time: 0.255 Solver_block: 200 / 240 - Time: 0.243 Solver_block: 240 / 240 - Time: 0.109 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.673 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:27:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:27:41]------------------------- 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 -4.532936579999999 4.532936579999999 4.523916370000000 b 4.532936579999999 -4.532936579999999 4.523916370000000 c 4.532936579999999 4.532936579999999 -4.523916370000000 Atomic positions (fractional): 1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 2 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 3 Nd 0.00054207431381 0.62500000000000 0.87554207431382 144.242 4 Nd 0.87500000000000 0.99945792568619 0.62445792568619 144.242 5 Nd 0.74945792568619 0.12500000000000 0.12445792568619 144.242 6 Nd 0.37500000000000 0.25054207431382 0.37554207431382 144.242 7 Se 0.10889567105143 0.35536193103252 0.08685866384373 78.960 8 Se 0.10536193103252 0.35889567105143 0.58685866384373 78.960 9 Se 0.64463806896748 0.73149673281121 0.75353374001891 78.960 10 Se 0.97796299279230 0.89110432894857 0.24646625998109 78.960 11 Se 0.77203700720770 0.51850326718879 0.41314133615627 78.960 12 Se 0.48149673281121 0.89463806896748 0.25353374001891 78.960 13 Se 0.64110432894857 0.22796299279230 0.74646625998109 78.960 14 Se 0.26850326718879 0.02203700720770 0.91314133615627 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.065873159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.065873159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.095665480000001 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.37500000000000 137.327 > 3 4 Ba 0.00000000000000 0.50000000000000 0.87500000000000 137.327 > 3 5 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 6 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 7 Ba 0.50000000000000 0.00000000000000 0.12500000000000 137.327 > 3 8 Ba 0.50000000000000 0.00000000000000 0.62500000000000 137.327 > 3 9 Nd 0.75000000000000 0.12554207431382 0.43750000000000 144.242 > 9 10 Nd 0.75000000000000 0.12554207431382 0.93750000000000 144.242 > 9 11 Nd 0.37445792568619 0.25000000000000 0.31250000000000 144.242 > 11 12 Nd 0.37445792568619 0.25000000000000 0.81250000000000 144.242 > 11 13 Nd 0.75000000000000 0.37445792568619 0.18750000000000 144.242 > 13 14 Nd 0.75000000000000 0.37445792568619 0.68750000000000 144.242 > 13 15 Nd 0.12554207431382 0.25000000000000 0.06250000000000 144.242 > 15 16 Nd 0.12554207431382 0.25000000000000 0.56250000000000 144.242 > 15 17 Nd 0.25000000000000 0.62554207431382 0.18750000000000 144.242 > 9 18 Nd 0.25000000000000 0.62554207431382 0.68750000000000 144.242 > 9 19 Nd 0.87445792568618 0.75000000000000 0.06250000000000 144.242 > 11 20 Nd 0.87445792568618 0.75000000000000 0.56250000000000 144.242 > 11 21 Nd 0.25000000000000 0.87445792568618 0.43750000000000 144.242 > 13 22 Nd 0.25000000000000 0.87445792568618 0.93750000000000 144.242 > 13 23 Nd 0.62554207431382 0.75000000000000 0.31250000000000 144.242 > 15 24 Nd 0.62554207431382 0.75000000000000 0.81250000000000 144.242 > 15 25 Se 0.16666246191241 0.92019620193132 0.09434973456005 78.960 > 25 26 Se 0.16666246191241 0.92019620193132 0.59434973456005 78.960 > 25 27 Se 0.42019620193132 0.16666246191241 0.46934973456005 78.960 > 27 28 Se 0.42019620193132 0.16666246191241 0.96934973456005 78.960 > 27 29 Se 0.42019620193132 0.33333753808759 0.15565026543995 78.960 > 29 30 Se 0.42019620193132 0.33333753808759 0.65565026543995 78.960 > 29 31 Se 0.07980379806868 0.16666246191241 0.40565026543995 78.960 > 31 32 Se 0.07980379806868 0.16666246191241 0.90565026543995 78.960 > 31 33 Se 0.07980379806868 0.33333753808759 0.21934973456005 78.960 > 33 34 Se 0.07980379806868 0.33333753808759 0.71934973456005 78.960 > 33 35 Se 0.33333753808759 0.92019620193132 0.28065026543995 78.960 > 35 36 Se 0.33333753808759 0.92019620193132 0.78065026543995 78.960 > 35 37 Se 0.16666246191241 0.57980379806868 0.03065026543995 78.960 > 37 38 Se 0.16666246191241 0.57980379806868 0.53065026543995 78.960 > 37 39 Se 0.33333753808759 0.57980379806868 0.34434973456005 78.960 > 39 40 Se 0.33333753808759 0.57980379806868 0.84434973456005 78.960 > 39 41 Se 0.66666246191241 0.42019620193132 0.34434973456005 78.960 > 25 42 Se 0.66666246191241 0.42019620193132 0.84434973456005 78.960 > 25 43 Se 0.92019620193132 0.66666246191241 0.21934973456005 78.960 > 27 44 Se 0.92019620193132 0.66666246191241 0.71934973456005 78.960 > 27 45 Se 0.92019620193132 0.83333753808759 0.40565026543995 78.960 > 29 46 Se 0.92019620193132 0.83333753808759 0.90565026543995 78.960 > 29 47 Se 0.57980379806868 0.66666246191241 0.15565026543995 78.960 > 31 48 Se 0.57980379806868 0.66666246191241 0.65565026543995 78.960 > 31 49 Se 0.57980379806868 0.83333753808759 0.46934973456005 78.960 > 33 50 Se 0.57980379806868 0.83333753808759 0.96934973456005 78.960 > 33 51 Se 0.83333753808759 0.42019620193132 0.03065026543995 78.960 > 35 52 Se 0.83333753808759 0.42019620193132 0.53065026543995 78.960 > 35 53 Se 0.66666246191241 0.07980379806868 0.28065026543995 78.960 > 37 54 Se 0.66666246191241 0.07980379806868 0.78065026543995 78.960 > 37 55 Se 0.83333753808759 0.07980379806868 0.09434973456005 78.960 > 39 56 Se 0.83333753808759 0.07980379806868 0.59434973456005 78.960 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7693978 0.0000000 0.0000000 0.0000000 9.7693978 0.0000000 0.0000000 0.0000000 9.0487268 -------------------------- Born effective charges -------------------------- 1 Ba 2.5292187 0.1254406 -0.0000000 -0.1254406 2.5292187 0.0000000 0.0000000 -0.0000000 3.0179180 2 Ba 2.5292187 -0.1254406 -0.0000000 0.1254406 2.5292187 0.0000000 0.0000000 -0.0000000 3.0179180 3 Nd 4.2281302 -0.0000000 0.5627966 -0.0000000 3.8461480 0.0000000 0.5415756 -0.0000000 3.9049834 4 Nd 3.8461480 -0.0000000 -0.0000000 -0.0000000 4.2281302 -0.5627966 0.0000000 -0.5415756 3.9049834 5 Nd 4.2281302 -0.0000000 -0.5627966 -0.0000000 3.8461480 0.0000000 -0.5415756 -0.0000000 3.9049834 6 Nd 3.8461480 -0.0000000 -0.0000000 -0.0000000 4.2281302 0.5627966 0.0000000 0.5415756 3.9049834 7 Se -2.3538888 -0.2322356 0.1666849 -0.1977811 -2.9478596 0.2928515 0.1141893 0.3609600 -2.7069712 8 Se -2.9478596 -0.1977811 0.2928515 -0.2322356 -2.3538888 0.1666849 0.3609600 0.1141893 -2.7069712 9 Se -2.9478596 0.1977811 -0.2928515 0.2322356 -2.3538888 0.1666849 -0.3609600 0.1141893 -2.7069712 10 Se -2.9478596 0.1977811 0.2928515 0.2322356 -2.3538888 -0.1666849 0.3609600 -0.1141893 -2.7069712 11 Se -2.9478596 -0.1977811 -0.2928515 -0.2322356 -2.3538888 -0.1666849 -0.3609600 -0.1141893 -2.7069712 12 Se -2.3538888 0.2322356 0.1666849 0.1977811 -2.9478596 -0.2928515 0.1141893 -0.3609600 -2.7069712 13 Se -2.3538888 0.2322356 -0.1666849 0.1977811 -2.9478596 0.2928515 -0.1141893 0.3609600 -2.7069712 14 Se -2.3538888 -0.2322356 -0.1666849 -0.1977811 -2.9478596 -0.2928515 -0.1141893 -0.3609600 -2.7069712 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 09:27:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:27:46]------------------------- 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 -4.532936579999999 4.532936579999999 4.523916370000000 b 4.532936579999999 -4.532936579999999 4.523916370000000 c 4.532936579999999 4.532936579999999 -4.523916370000000 Atomic positions (fractional): 1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 2 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 3 Nd 0.00054207431381 0.62500000000000 0.87554207431382 144.242 4 Nd 0.87500000000000 0.99945792568619 0.62445792568619 144.242 5 Nd 0.74945792568619 0.12500000000000 0.12445792568619 144.242 6 Nd 0.37500000000000 0.25054207431382 0.37554207431382 144.242 7 Se 0.10889567105143 0.35536193103252 0.08685866384373 78.960 8 Se 0.10536193103252 0.35889567105143 0.58685866384373 78.960 9 Se 0.64463806896748 0.73149673281121 0.75353374001891 78.960 10 Se 0.97796299279230 0.89110432894857 0.24646625998109 78.960 11 Se 0.77203700720770 0.51850326718879 0.41314133615627 78.960 12 Se 0.48149673281121 0.89463806896748 0.25353374001891 78.960 13 Se 0.64110432894857 0.22796299279230 0.74646625998109 78.960 14 Se 0.26850326718879 0.02203700720770 0.91314133615627 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.065873159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.065873159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.095665480000001 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.37500000000000 137.327 > 3 4 Ba 0.00000000000000 0.50000000000000 0.87500000000000 137.327 > 3 5 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 6 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 7 Ba 0.50000000000000 0.00000000000000 0.12500000000000 137.327 > 3 8 Ba 0.50000000000000 0.00000000000000 0.62500000000000 137.327 > 3 9 Nd 0.75000000000000 0.12554207431382 0.43750000000000 144.242 > 9 10 Nd 0.75000000000000 0.12554207431382 0.93750000000000 144.242 > 9 11 Nd 0.37445792568619 0.25000000000000 0.31250000000000 144.242 > 11 12 Nd 0.37445792568619 0.25000000000000 0.81250000000000 144.242 > 11 13 Nd 0.75000000000000 0.37445792568619 0.18750000000000 144.242 > 13 14 Nd 0.75000000000000 0.37445792568619 0.68750000000000 144.242 > 13 15 Nd 0.12554207431382 0.25000000000000 0.06250000000000 144.242 > 15 16 Nd 0.12554207431382 0.25000000000000 0.56250000000000 144.242 > 15 17 Nd 0.25000000000000 0.62554207431382 0.18750000000000 144.242 > 9 18 Nd 0.25000000000000 0.62554207431382 0.68750000000000 144.242 > 9 19 Nd 0.87445792568618 0.75000000000000 0.06250000000000 144.242 > 11 20 Nd 0.87445792568618 0.75000000000000 0.56250000000000 144.242 > 11 21 Nd 0.25000000000000 0.87445792568618 0.43750000000000 144.242 > 13 22 Nd 0.25000000000000 0.87445792568618 0.93750000000000 144.242 > 13 23 Nd 0.62554207431382 0.75000000000000 0.31250000000000 144.242 > 15 24 Nd 0.62554207431382 0.75000000000000 0.81250000000000 144.242 > 15 25 Se 0.16666246191241 0.92019620193132 0.09434973456005 78.960 > 25 26 Se 0.16666246191241 0.92019620193132 0.59434973456005 78.960 > 25 27 Se 0.42019620193132 0.16666246191241 0.46934973456005 78.960 > 27 28 Se 0.42019620193132 0.16666246191241 0.96934973456005 78.960 > 27 29 Se 0.42019620193132 0.33333753808759 0.15565026543995 78.960 > 29 30 Se 0.42019620193132 0.33333753808759 0.65565026543995 78.960 > 29 31 Se 0.07980379806868 0.16666246191241 0.40565026543995 78.960 > 31 32 Se 0.07980379806868 0.16666246191241 0.90565026543995 78.960 > 31 33 Se 0.07980379806868 0.33333753808759 0.21934973456005 78.960 > 33 34 Se 0.07980379806868 0.33333753808759 0.71934973456005 78.960 > 33 35 Se 0.33333753808759 0.92019620193132 0.28065026543995 78.960 > 35 36 Se 0.33333753808759 0.92019620193132 0.78065026543995 78.960 > 35 37 Se 0.16666246191241 0.57980379806868 0.03065026543995 78.960 > 37 38 Se 0.16666246191241 0.57980379806868 0.53065026543995 78.960 > 37 39 Se 0.33333753808759 0.57980379806868 0.34434973456005 78.960 > 39 40 Se 0.33333753808759 0.57980379806868 0.84434973456005 78.960 > 39 41 Se 0.66666246191241 0.42019620193132 0.34434973456005 78.960 > 25 42 Se 0.66666246191241 0.42019620193132 0.84434973456005 78.960 > 25 43 Se 0.92019620193132 0.66666246191241 0.21934973456005 78.960 > 27 44 Se 0.92019620193132 0.66666246191241 0.71934973456005 78.960 > 27 45 Se 0.92019620193132 0.83333753808759 0.40565026543995 78.960 > 29 46 Se 0.92019620193132 0.83333753808759 0.90565026543995 78.960 > 29 47 Se 0.57980379806868 0.66666246191241 0.15565026543995 78.960 > 31 48 Se 0.57980379806868 0.66666246191241 0.65565026543995 78.960 > 31 49 Se 0.57980379806868 0.83333753808759 0.46934973456005 78.960 > 33 50 Se 0.57980379806868 0.83333753808759 0.96934973456005 78.960 > 33 51 Se 0.83333753808759 0.42019620193132 0.03065026543995 78.960 > 35 52 Se 0.83333753808759 0.42019620193132 0.53065026543995 78.960 > 35 53 Se 0.66666246191241 0.07980379806868 0.28065026543995 78.960 > 37 54 Se 0.66666246191241 0.07980379806868 0.78065026543995 78.960 > 37 55 Se 0.83333753808759 0.07980379806868 0.09434973456005 78.960 > 39 56 Se 0.83333753808759 0.07980379806868 0.59434973456005 78.960 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.7693978 0.0000000 0.0000000 0.0000000 9.7693978 0.0000000 0.0000000 0.0000000 9.0487268 -------------------------- Born effective charges -------------------------- 1 Ba 2.5292187 0.1254406 -0.0000000 -0.1254406 2.5292187 0.0000000 0.0000000 -0.0000000 3.0179180 2 Ba 2.5292187 -0.1254406 -0.0000000 0.1254406 2.5292187 0.0000000 0.0000000 -0.0000000 3.0179180 3 Nd 4.2281302 -0.0000000 0.5627966 -0.0000000 3.8461480 0.0000000 0.5415756 -0.0000000 3.9049834 4 Nd 3.8461480 -0.0000000 -0.0000000 -0.0000000 4.2281302 -0.5627966 0.0000000 -0.5415756 3.9049834 5 Nd 4.2281302 -0.0000000 -0.5627966 -0.0000000 3.8461480 0.0000000 -0.5415756 -0.0000000 3.9049834 6 Nd 3.8461480 -0.0000000 -0.0000000 -0.0000000 4.2281302 0.5627966 0.0000000 0.5415756 3.9049834 7 Se -2.3538888 -0.2322356 0.1666849 -0.1977811 -2.9478596 0.2928515 0.1141893 0.3609600 -2.7069712 8 Se -2.9478596 -0.1977811 0.2928515 -0.2322356 -2.3538888 0.1666849 0.3609600 0.1141893 -2.7069712 9 Se -2.9478596 0.1977811 -0.2928515 0.2322356 -2.3538888 0.1666849 -0.3609600 0.1141893 -2.7069712 10 Se -2.9478596 0.1977811 0.2928515 0.2322356 -2.3538888 -0.1666849 0.3609600 -0.1141893 -2.7069712 11 Se -2.9478596 -0.1977811 -0.2928515 -0.2322356 -2.3538888 -0.1666849 -0.3609600 -0.1141893 -2.7069712 12 Se -2.3538888 0.2322356 0.1666849 0.1977811 -2.9478596 -0.2928515 0.1141893 -0.3609600 -2.7069712 13 Se -2.3538888 0.2322356 -0.1666849 0.1977811 -2.9478596 0.2928515 -0.1141893 0.3609600 -2.7069712 14 Se -2.3538888 -0.2322356 -0.1666849 -0.1977811 -2.9478596 -0.2928515 -0.1141893 -0.3609600 -2.7069712 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.58, Number of G-points: 321, Lambda: 0.19 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: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 2.116 ( -0.000 -0.000 0.000) 0.000 2.172 ( 0.000 -0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 -0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 -0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 -0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.031 ( -0.000 0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 4.166 ( -0.000 -0.000 0.000) 0.000 4.166 ( -0.000 -0.000 0.000) 0.000 4.173 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 -0.000 0.000) 0.000 4.255 ( 0.000 -0.000 0.000) 0.000 4.436 ( -0.000 0.000 0.000) 0.000 4.436 ( 0.000 -0.000 0.000) 0.000 4.633 ( 0.000 0.000 0.000) 0.000 4.680 ( -0.000 -0.000 0.000) 0.000 4.693 ( 0.000 -0.000 0.000) 0.000 4.693 ( 0.000 0.000 0.000) 0.000 4.695 ( 0.000 0.000 0.000) 0.000 4.949 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.180 ( 0.000 0.000 0.000) 0.000 5.373 ( 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: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( -0.000 12.730 15.445) 20.015 0.459 ( -0.000 17.258 15.536) 23.221 0.759 ( -0.000 22.736 30.907) 38.369 2.091 ( 0.000 -3.203 -0.318) 3.218 2.155 ( 0.000 -1.901 -2.826) 3.406 2.171 ( -0.000 1.003 -1.613) 1.899 2.401 ( 0.000 -5.202 2.612) 5.821 2.475 ( 0.000 -2.827 -3.634) 4.604 2.511 ( 0.000 -0.255 -3.007) 3.017 2.548 ( -0.000 0.640 0.042) 0.641 2.574 ( -0.000 3.512 -1.961) 4.022 2.718 ( 0.000 -5.461 -5.657) 7.863 2.787 ( 0.000 -2.478 -3.071) 3.946 2.876 ( 0.000 -0.424 -1.031) 1.115 2.958 ( -0.000 2.308 -3.360) 4.076 3.086 ( -0.000 2.400 3.138) 3.951 3.117 ( -0.000 0.702 2.797) 2.883 3.247 ( -0.000 1.159 11.045) 11.106 3.326 ( 0.000 -1.647 0.153) 1.654 3.438 ( -0.000 0.575 -2.497) 2.562 3.481 ( -0.000 4.547 -1.678) 4.847 3.530 ( -0.000 6.863 -3.838) 7.863 3.769 ( 0.000 -1.455 -0.519) 1.545 3.831 ( -0.000 2.786 -3.440) 4.427 3.899 ( -0.000 6.377 -13.983) 15.369 4.057 ( 0.000 -0.303 -7.990) 7.996 4.137 ( 0.000 -8.481 3.768) 9.280 4.214 ( -0.000 0.644 1.574) 1.700 4.291 ( 0.000 -1.360 7.410) 7.534 4.310 ( -0.000 0.287 1.016) 1.056 4.426 ( -0.000 0.077 -2.048) 2.049 4.477 ( -0.000 5.357 -2.124) 5.763 4.576 ( 0.000 -5.765 0.805) 5.821 4.692 ( -0.000 0.218 0.005) 0.218 4.700 ( -0.000 1.803 -0.724) 1.943 4.818 ( -0.000 8.445 0.421) 8.455 4.958 ( -0.000 1.280 -0.627) 1.425 5.058 ( 0.000 -3.505 2.875) 4.533 5.090 ( 0.000 -0.417 0.999) 1.083 5.195 ( -0.000 0.740 1.229) 1.435 5.358 ( 0.000 -1.629 -0.386) 1.674 5.814 ( 0.000 -17.632 13.791) 22.384 ======================= Grid point 2 (3/59) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -0.000 12.227 14.359) 18.860 0.898 ( -0.000 16.238 14.161) 21.545 1.455 ( -0.000 19.595 25.944) 32.513 2.026 ( 0.000 -5.492 0.079) 5.493 2.041 ( 0.000 -6.580 -5.021) 8.277 2.167 ( -0.000 1.525 -2.400) 2.843 2.355 ( 0.000 -3.627 -0.095) 3.628 2.368 ( 0.000 -5.202 -1.181) 5.334 2.465 ( -0.000 0.678 -4.428) 4.480 2.525 ( -0.000 0.672 -3.897) 3.955 2.609 ( -0.000 2.900 -2.792) 4.026 2.632 ( -0.000 0.808 0.318) 0.869 2.712 ( 0.000 -0.206 -3.155) 3.162 2.858 ( -0.000 1.708 -3.252) 3.673 2.924 ( 0.000 -3.792 -0.054) 3.793 3.129 ( 0.000 -1.317 2.248) 2.606 3.171 ( 0.000 -0.943 1.529) 1.796 3.307 ( 0.000 -2.339 1.112) 2.590 3.347 ( 0.000 0.023 2.666) 2.666 3.390 ( -0.000 1.724 -2.259) 2.842 3.573 ( -0.000 4.224 2.634) 4.978 3.590 ( -0.000 4.307 1.071) 4.439 3.758 ( -0.000 1.832 -2.378) 3.002 3.777 ( -0.000 1.769 -9.933) 10.090 3.807 ( 0.000 -0.670 -2.641) 2.725 3.962 ( -0.000 0.851 -6.201) 6.259 4.037 ( 0.000 -10.471 2.048) 10.670 4.194 ( 0.000 -5.120 -0.418) 5.137 4.308 ( 0.000 -2.455 -0.512) 2.507 4.359 ( -0.000 2.563 3.167) 4.074 4.435 ( 0.000 -1.228 5.174) 5.318 4.531 ( -0.000 4.052 0.308) 4.064 4.581 ( -0.000 0.553 4.000) 4.038 4.689 ( 0.000 -0.024 -0.607) 0.608 4.725 ( -0.000 3.265 -0.564) 3.313 4.910 ( -0.000 3.153 -0.757) 3.243 4.952 ( -0.000 1.895 -1.939) 2.711 5.058 ( 0.000 -0.998 1.710) 1.980 5.108 ( -0.000 0.210 1.838) 1.850 5.225 ( -0.000 0.946 1.184) 1.515 5.329 ( 0.000 -1.897 0.582) 1.984 5.736 ( 0.000 -9.694 2.357) 9.977 ======================= Grid point 3 (4/59) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -0.000 11.108 12.380) 16.633 1.279 ( -0.000 12.814 10.462) 16.542 1.849 ( 0.000 -7.073 -7.189) 10.085 1.873 ( 0.000 -0.998 3.212) 3.363 2.025 ( -0.000 5.663 6.956) 8.970 2.110 ( 0.000 -4.773 -0.724) 4.827 2.297 ( 0.000 -2.297 -0.260) 2.312 2.346 ( 0.000 -0.271 -0.806) 0.850 2.416 ( -0.000 0.561 -1.344) 1.457 2.543 ( -0.000 3.609 2.072) 4.161 2.604 ( -0.000 2.148 -2.166) 3.051 2.653 ( -0.000 2.647 1.176) 2.897 2.716 ( -0.000 4.845 -2.544) 5.473 2.853 ( 0.000 -0.105 0.201) 0.227 2.873 ( 0.000 -2.345 1.826) 2.972 3.075 ( 0.000 -6.104 -3.057) 6.827 3.138 ( 0.000 -2.569 -0.613) 2.641 3.244 ( 0.000 -5.411 -3.460) 6.422 3.404 ( -0.000 2.654 3.213) 4.167 3.428 ( -0.000 2.791 1.219) 3.046 3.607 ( 0.000 -0.434 -2.431) 2.469 3.650 ( -0.000 2.428 -2.247) 3.309 3.665 ( -0.000 -0.031 -3.077) 3.077 3.735 ( 0.000 -0.884 -2.891) 3.024 3.785 ( -0.000 1.181 -0.760) 1.404 3.902 ( 0.000 -1.121 -2.007) 2.299 3.959 ( 0.000 -3.855 1.670) 4.201 4.112 ( 0.000 -3.808 -0.881) 3.908 4.266 ( 0.000 -1.136 -1.114) 1.591 4.441 ( -0.000 2.619 2.407) 3.557 4.494 ( 0.000 -0.932 4.538) 4.633 4.595 ( -0.000 3.348 1.268) 3.580 4.650 ( -0.000 0.622 3.271) 3.330 4.678 ( -0.000 0.187 -0.576) 0.606 4.769 ( -0.000 2.101 0.910) 2.290 4.871 ( 0.000 -2.137 -2.359) 3.182 4.976 ( -0.000 2.305 -1.235) 2.615 5.065 ( 0.000 -0.126 -0.232) 0.264 5.131 ( 0.000 -0.088 0.996) 1.000 5.248 ( -0.000 0.664 0.204) 0.695 5.355 ( -0.000 1.723 4.081) 4.430 5.616 ( 0.000 -7.224 -2.680) 7.705 ======================= Grid point 4 (5/59) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -0.000 0.000 0.000) 0.000 1.422 ( -0.000 0.000 0.000) 0.000 1.772 ( -0.000 0.000 0.000) 0.000 1.780 ( 0.000 -0.000 -0.000) 0.000 2.017 ( 0.000 -0.000 0.000) 0.000 2.172 ( -0.000 0.000 0.000) 0.000 2.286 ( -0.000 0.000 0.000) 0.000 2.320 ( 0.000 -0.000 0.000) 0.000 2.433 ( -0.000 0.000 0.000) 0.000 2.560 ( -0.000 0.000 0.000) 0.000 2.591 ( -0.000 0.000 0.000) 0.000 2.729 ( -0.000 0.000 0.000) 0.000 2.818 ( 0.000 -0.000 -0.000) 0.000 2.841 ( -0.000 0.000 0.000) 0.000 2.960 ( -0.000 0.000 0.000) 0.000 2.979 ( -0.000 0.000 0.000) 0.000 2.986 ( 0.000 -0.000 -0.000) 0.000 3.172 ( -0.000 0.000 0.000) 0.000 3.452 ( -0.000 0.000 0.000) 0.000 3.482 ( -0.000 0.000 0.000) 0.000 3.553 ( 0.000 -0.000 0.000) 0.000 3.611 ( -0.000 0.000 0.000) 0.000 3.689 ( 0.000 -0.000 0.000) 0.000 3.697 ( -0.000 0.000 0.000) 0.000 3.790 ( 0.000 -0.000 0.000) 0.000 3.881 ( -0.000 0.000 0.000) 0.000 3.949 ( 0.000 -0.000 0.000) 0.000 4.081 ( -0.000 0.000 0.000) 0.000 4.251 ( -0.000 0.000 0.000) 0.000 4.478 ( -0.000 0.000 0.000) 0.000 4.521 ( -0.000 0.000 0.000) 0.000 4.636 ( -0.000 0.000 0.000) 0.000 4.662 ( -0.000 0.000 0.000) 0.000 4.692 ( -0.000 0.000 0.000) 0.000 4.785 ( -0.000 0.000 0.000) 0.000 4.838 ( -0.000 0.000 0.000) 0.000 4.981 ( -0.000 0.000 0.000) 0.000 5.056 ( -0.000 0.000 0.000) 0.000 5.137 ( -0.000 0.000 0.000) 0.000 5.252 ( -0.000 0.000 0.000) 0.000 5.473 ( 0.000 -0.000 -0.000) 0.000 5.473 ( -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: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 6.927 6.927 16.350) 19.060 0.770 ( 11.132 11.132 15.509) 22.099 1.313 ( 11.059 11.059 31.592) 35.251 2.071 ( -3.390 -3.390 -3.493) 5.931 2.072 ( -3.253 -3.253 0.708) 4.655 2.178 ( 2.918 2.918 -3.184) 5.213 2.367 ( -4.715 -4.715 -3.825) 7.687 2.413 ( -2.905 -2.905 1.055) 4.241 2.493 ( 2.303 2.303 -4.129) 5.259 2.498 ( 0.130 0.130 -4.456) 4.460 2.551 ( -0.830 -0.830 -1.642) 2.019 2.650 ( 1.276 1.276 -2.773) 3.308 2.720 ( -0.644 -0.644 -5.180) 5.260 2.841 ( 3.977 3.977 -6.712) 8.757 2.961 ( -2.522 -2.522 3.581) 5.054 3.141 ( -0.569 -0.569 4.076) 4.155 3.163 ( -1.157 -1.157 4.227) 4.533 3.304 ( -1.611 -1.611 2.848) 3.647 3.365 ( -0.802 -0.802 2.573) 2.812 3.394 ( 1.896 1.896 -5.148) 5.805 3.528 ( 4.188 4.188 -1.832) 6.199 3.551 ( 1.955 1.955 6.811) 7.351 3.743 ( -0.277 -0.277 -5.399) 5.413 3.744 ( 0.070 0.070 -3.795) 3.796 3.816 ( 1.246 1.246 -2.837) 3.339 3.950 ( 0.373 0.373 -7.172) 7.191 4.152 ( -5.105 -5.105 0.443) 7.234 4.254 ( -3.651 -3.651 4.145) 6.621 4.304 ( -2.242 -2.242 0.994) 3.323 4.318 ( -1.735 -1.735 -0.332) 2.477 4.440 ( -0.035 -0.035 5.349) 5.349 4.487 ( 2.593 2.593 -0.793) 3.751 4.612 ( -0.931 -0.931 1.311) 1.857 4.621 ( 1.619 1.619 2.016) 3.050 4.806 ( 4.348 4.348 -1.041) 6.237 4.816 ( 4.664 4.664 -1.182) 6.701 4.954 ( 0.886 0.886 -1.186) 1.725 5.072 ( -1.955 -1.955 2.047) 3.441 5.105 ( -0.131 -0.131 1.671) 1.681 5.215 ( 0.780 0.780 0.780) 1.351 5.345 ( -0.447 -0.447 -0.856) 1.064 5.817 ( -8.223 -8.223 1.121) 11.683 ======================= Grid point 11 (7/59) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 3.827 8.778 14.596) 17.457 1.139 ( 6.681 12.612 12.973) 19.288 1.805 ( 3.807 8.009 13.071) 15.795 1.941 ( -2.886 -6.410 -5.641) 9.013 2.037 ( -1.017 -3.740 3.457) 5.194 2.176 ( 4.326 -0.289 0.815) 4.411 2.274 ( -5.467 -1.550 -2.256) 6.114 2.357 ( -1.257 -2.700 -2.396) 3.823 2.434 ( 0.749 -0.407 -2.916) 3.039 2.500 ( 2.748 3.805 0.111) 4.695 2.544 ( -1.324 3.946 -0.911) 4.260 2.645 ( 1.943 0.697 -2.398) 3.164 2.672 ( 1.170 3.260 -3.226) 4.734 2.825 ( 2.402 3.689 -2.368) 4.999 2.949 ( -0.488 -4.951 2.259) 5.464 3.154 ( -1.630 -3.698 1.466) 4.299 3.162 ( -2.078 -4.278 0.649) 4.800 3.307 ( -0.762 -4.505 0.192) 4.573 3.367 ( 0.018 1.466 0.928) 1.735 3.388 ( -0.978 2.452 0.351) 2.663 3.565 ( 1.075 4.028 -2.697) 4.966 3.636 ( -0.608 -0.038 1.423) 1.548 3.674 ( -0.005 -0.781 -2.349) 2.475 3.716 ( -0.655 1.418 -1.343) 2.060 3.799 ( 1.158 -0.692 -0.788) 1.562 3.882 ( -0.288 1.530 -4.554) 4.813 4.049 ( -2.387 -8.106 0.484) 8.464 4.187 ( -1.804 -6.578 -0.366) 6.831 4.249 ( -2.910 -2.996 -1.427) 4.414 4.352 ( -6.987 1.791 1.602) 7.388 4.507 ( 0.685 0.056 3.956) 4.015 4.535 ( 0.241 3.564 1.258) 3.787 4.646 ( 2.291 1.515 2.253) 3.552 4.703 ( 2.792 3.018 3.076) 5.135 4.797 ( 7.830 1.008 -1.684) 8.072 4.893 ( 0.078 4.692 -1.690) 4.988 4.939 ( 2.116 0.747 -2.111) 3.080 5.075 ( -1.081 -1.466 1.780) 2.547 5.130 ( 0.117 0.210 1.477) 1.496 5.235 ( 0.312 1.164 0.094) 1.209 5.337 ( -0.644 -0.002 0.979) 1.172 5.688 ( -4.308 -7.192 -3.691) 9.160 ======================= Grid point 12 (8/59) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 2.953 7.775 11.488) 14.182 1.419 ( 3.002 5.163 4.710) 7.606 1.756 ( -0.643 -3.422 -4.319) 5.548 1.851 ( -2.510 -4.903 -3.189) 6.365 2.019 ( 4.222 0.975 -5.095) 6.688 2.195 ( -4.056 -3.484 4.380) 6.912 2.249 ( -3.499 -0.736 -1.181) 3.766 2.321 ( 2.989 1.911 -2.632) 4.417 2.443 ( 1.723 2.522 1.397) 3.359 2.546 ( 1.285 1.956 -0.979) 2.537 2.597 ( 2.874 1.862 -1.172) 3.620 2.678 ( 1.075 5.868 -2.622) 6.517 2.761 ( 2.194 7.846 9.994) 12.894 2.864 ( 0.442 -0.531 1.018) 1.230 2.922 ( 0.243 -0.581 3.847) 3.898 3.044 ( 0.296 -8.058 -1.104) 8.138 3.134 ( 1.522 -8.723 -2.320) 9.153 3.164 ( -3.807 -4.512 -2.412) 6.377 3.408 ( -2.734 1.976 0.557) 3.419 3.462 ( -1.545 3.863 2.223) 4.717 3.535 ( -1.575 -0.832 -3.356) 3.800 3.612 ( -0.170 -0.523 -1.303) 1.415 3.685 ( 2.261 1.772 0.381) 2.898 3.723 ( 0.238 -0.027 0.948) 0.977 3.775 ( -1.516 -2.081 1.012) 2.767 3.859 ( -0.791 1.177 -2.146) 2.572 3.983 ( -2.175 -4.069 1.592) 4.881 4.105 ( -0.760 -4.044 0.026) 4.114 4.210 ( -4.256 -0.923 -0.348) 4.369 4.384 ( -8.807 1.247 -0.092) 8.895 4.541 ( 1.308 -0.149 0.582) 1.439 4.610 ( 0.943 4.453 1.180) 4.703 4.677 ( 3.080 0.662 -0.898) 3.275 4.745 ( 5.206 -0.755 0.316) 5.270 4.812 ( 3.808 1.821 -0.098) 4.223 4.880 ( 4.222 -0.850 -0.363) 4.322 4.952 ( 0.488 4.078 -2.315) 4.715 5.075 ( -0.251 -2.114 1.800) 2.788 5.143 ( 0.699 -0.219 0.394) 0.832 5.247 ( 0.007 0.648 -0.132) 0.661 5.392 ( -2.065 3.714 3.106) 5.264 5.528 ( -2.936 -5.530 -6.365) 8.928 ======================= Grid point 13 (9/59) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 2.322 -10.549 -9.010) 14.066 1.447 ( 3.415 -6.379 -2.796) 7.757 1.755 ( -1.263 3.532 1.139) 3.920 1.806 ( -1.104 4.979 2.078) 5.507 2.037 ( 1.486 6.558 -0.402) 6.736 2.156 ( -0.586 -7.501 -0.187) 7.526 2.245 ( -2.828 1.389 -0.267) 3.162 2.317 ( 1.596 3.197 -2.020) 4.105 2.467 ( 3.710 -1.170 -0.027) 3.890 2.553 ( -0.308 1.547 -0.621) 1.695 2.633 ( 1.952 -0.372 1.818) 2.693 2.714 ( -0.022 0.867 -2.686) 2.822 2.756 ( 2.296 -5.000 -6.070) 8.193 2.839 ( 1.222 -1.486 -0.410) 1.967 2.932 ( 0.623 -5.179 -1.519) 5.433 3.027 ( 0.769 -0.101 5.830) 5.881 3.095 ( 1.233 4.858 5.906) 7.746 3.168 ( -4.089 1.123 3.446) 5.464 3.416 ( -2.331 -0.876 -0.975) 2.674 3.464 ( -0.747 -1.778 -2.135) 2.877 3.554 ( -2.942 3.162 2.569) 5.025 3.617 ( -1.178 2.059 0.512) 2.427 3.713 ( 1.810 -0.733 0.800) 2.110 3.731 ( 0.221 -1.357 3.337) 3.609 3.793 ( -2.213 -0.600 3.182) 3.922 3.853 ( 0.670 1.967 -0.273) 2.096 3.963 ( -1.970 -2.062 1.582) 3.261 4.080 ( -1.273 0.160 0.319) 1.322 4.214 ( -3.583 0.380 1.477) 3.894 4.383 ( -8.497 0.155 -1.488) 8.628 4.512 ( 1.442 -0.682 -3.827) 4.146 4.631 ( 2.504 -1.987 -2.959) 4.356 4.676 ( 1.682 2.165 -0.603) 2.807 4.715 ( 4.555 -0.542 -2.328) 5.144 4.812 ( 4.397 0.637 -0.481) 4.468 4.893 ( 4.068 -0.023 1.414) 4.307 4.973 ( 0.195 2.161 -0.983) 2.382 5.078 ( -0.174 -1.753 2.654) 3.185 5.137 ( 1.019 -0.515 -0.391) 1.207 5.251 ( -0.153 0.103 -0.275) 0.331 5.375 ( -1.930 -2.901 -6.623) 7.484 5.500 ( -3.045 5.978 2.006) 7.002 ======================= Grid point 14 (10/59) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 3.989 -13.371 -10.446) 17.431 1.154 ( 5.032 -14.680 -12.465) 19.905 1.768 ( 5.057 -13.248 -12.094) 18.637 1.915 ( -2.454 6.742 2.976) 7.767 1.973 ( 0.743 -0.023 1.243) 1.448 2.175 ( -0.219 5.122 2.756) 5.821 2.272 ( -2.233 1.778 0.652) 2.928 2.319 ( 0.260 0.720 -2.391) 2.511 2.473 ( 1.180 1.796 3.532) 4.135 2.544 ( 2.187 0.109 0.451) 2.236 2.605 ( -3.106 -2.743 1.123) 4.293 2.659 ( 1.450 -0.378 -0.712) 1.658 2.745 ( -0.261 -2.651 0.723) 2.760 2.845 ( 2.706 4.529 -1.336) 5.442 2.909 ( 1.469 0.094 2.827) 3.187 3.104 ( -0.926 0.557 1.695) 2.010 3.150 ( -1.975 0.455 1.956) 2.817 3.250 ( -1.078 2.959 -0.008) 3.150 3.376 ( 0.424 -2.362 -0.260) 2.414 3.424 ( -0.085 -1.859 0.367) 1.897 3.600 ( 0.257 0.531 -2.582) 2.648 3.641 ( -3.461 -1.160 -0.271) 3.660 3.707 ( -2.068 0.803 2.945) 3.687 3.773 ( -3.524 -1.097 2.816) 4.642 3.831 ( 1.557 -1.307 4.748) 5.165 3.926 ( 0.795 4.502 3.360) 5.673 3.982 ( 0.104 1.098 3.344) 3.522 4.131 ( -1.161 3.186 3.227) 4.681 4.253 ( -2.525 1.125 2.035) 3.433 4.348 ( -5.684 -1.154 -2.212) 6.208 4.429 ( 0.618 -0.204 -6.469) 6.501 4.556 ( 1.129 -2.271 -2.570) 3.611 4.629 ( 2.686 -1.651 -3.780) 4.923 4.702 ( 2.408 -0.614 -0.563) 2.549 4.822 ( 6.092 0.163 0.416) 6.108 4.914 ( 1.584 0.651 1.062) 2.015 4.982 ( 0.019 0.228 -0.072) 0.240 5.072 ( -0.711 -3.095 0.535) 3.220 5.116 ( 0.587 -1.284 -1.264) 1.895 5.231 ( -0.176 0.077 -2.502) 2.509 5.303 ( 0.143 1.885 -2.183) 2.888 5.592 ( -4.070 6.485 -1.738) 7.852 ======================= Grid point 15 (11/59) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 7.399 -14.697 -8.781) 18.651 0.758 ( 7.995 -16.026 -13.088) 22.182 1.245 ( 13.867 -27.323 -14.849) 34.049 2.013 ( -2.717 5.338 0.527) 6.013 2.067 ( -3.215 3.229 2.630) 5.261 2.240 ( 5.147 -0.416 1.577) 5.399 2.324 ( -1.527 6.059 -0.419) 6.263 2.361 ( -5.847 4.832 2.569) 8.008 2.526 ( -2.530 -2.162 -0.524) 3.369 2.554 ( 2.080 -0.449 2.137) 3.016 2.585 ( -1.489 -1.097 1.151) 2.178 2.695 ( 2.387 3.241 2.914) 4.969 2.741 ( -0.414 1.489 1.254) 1.990 2.884 ( 2.286 2.457 -1.014) 3.506 2.964 ( -0.519 0.647 3.635) 3.729 3.102 ( -0.853 -0.967 -0.693) 1.464 3.137 ( -1.606 -3.216 -0.950) 3.718 3.241 ( -1.981 -0.780 -3.707) 4.275 3.346 ( 2.887 -1.725 -0.500) 3.400 3.454 ( 2.939 2.333 2.473) 4.494 3.531 ( -0.328 -3.019 -1.846) 3.553 3.591 ( -0.102 -3.470 -0.112) 3.473 3.760 ( -4.141 1.078 -0.814) 4.355 3.807 ( -3.688 1.579 3.421) 5.272 3.889 ( -0.589 0.272 4.466) 4.513 4.026 ( -2.721 3.073 4.128) 5.821 4.098 ( 4.715 5.639 3.432) 8.113 4.217 ( -0.860 -0.218 5.812) 5.879 4.266 ( -0.047 0.814 -3.356) 3.454 4.305 ( -3.102 -1.610 -0.709) 3.566 4.381 ( -1.612 2.029 -0.498) 2.639 4.509 ( -0.086 -1.037 -0.797) 1.310 4.573 ( 1.622 0.526 -1.916) 2.565 4.675 ( 1.249 -4.053 2.028) 4.701 4.821 ( 6.954 -0.600 -0.406) 6.992 4.900 ( -0.079 -2.938 -2.510) 3.865 4.985 ( 1.201 -0.542 1.005) 1.657 5.026 ( -1.403 -1.773 -1.257) 2.587 5.081 ( -0.206 -0.139 -1.549) 1.569 5.201 ( 0.175 0.211 -2.246) 2.262 5.330 ( 1.341 3.407 -0.335) 3.677 5.615 ( -5.312 5.439 -7.518) 10.692 ======================= Grid point 16 (12/59) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 13.477 -13.477 0.000) 19.059 0.414 ( 14.903 -14.903 0.000) 21.075 0.733 ( 26.041 -26.041 0.000) 36.828 2.075 ( -2.883 2.883 -0.000) 4.077 2.123 ( -2.958 2.958 -0.000) 4.183 2.240 ( 2.000 -2.000 0.000) 2.829 2.370 ( -1.041 1.041 -0.000) 1.472 2.474 ( -5.470 5.470 -0.000) 7.736 2.493 ( -1.545 1.545 -0.000) 2.184 2.562 ( 1.408 -1.408 0.000) 1.991 2.580 ( 0.187 -0.187 0.000) 0.265 2.760 ( -0.906 0.906 -0.000) 1.281 2.802 ( -3.008 3.008 -0.000) 4.254 2.881 ( 0.500 -0.500 0.000) 0.707 3.017 ( 0.377 -0.377 0.000) 0.533 3.067 ( -0.379 0.379 -0.000) 0.535 3.106 ( 0.379 -0.379 0.000) 0.536 3.136 ( 4.708 -4.708 0.000) 6.658 3.332 ( 0.266 -0.266 0.000) 0.376 3.453 ( 1.797 -1.797 0.000) 2.542 3.518 ( 1.594 -1.594 0.000) 2.254 3.585 ( -1.401 1.401 -0.000) 1.982 3.778 ( -1.695 1.695 -0.000) 2.397 3.832 ( 0.046 -0.046 0.000) 0.064 3.959 ( -4.582 4.582 -0.000) 6.479 4.115 ( -3.424 3.424 -0.000) 4.842 4.176 ( -0.359 0.359 -0.000) 0.508 4.193 ( 0.499 -0.499 0.000) 0.706 4.275 ( 0.314 -0.314 0.000) 0.443 4.334 ( 0.283 -0.283 0.000) 0.401 4.406 ( -1.660 1.660 -0.000) 2.347 4.514 ( -2.071 2.071 -0.000) 2.930 4.594 ( -2.508 2.508 -0.000) 3.546 4.701 ( 3.119 -3.119 0.000) 4.411 4.734 ( 2.471 -2.471 0.000) 3.495 4.820 ( 4.387 -4.387 0.000) 6.204 4.975 ( 1.677 -1.677 0.000) 2.372 4.996 ( -0.033 0.033 -0.000) 0.046 5.076 ( -0.671 0.671 -0.000) 0.948 5.181 ( 0.114 -0.114 0.000) 0.161 5.364 ( -0.608 0.608 -0.000) 0.860 5.561 ( -1.895 1.895 -0.000) 2.681 ======================= Grid point 19 (13/59) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 6.058 6.058 13.581) 16.058 1.394 ( 7.052 7.052 8.129) 12.866 1.799 ( -4.644 -4.644 -7.009) 9.605 1.844 ( -0.986 -0.986 -3.718) 3.971 2.091 ( 1.090 1.090 2.354) 2.814 2.137 ( -3.674 -3.674 -6.215) 8.101 2.240 ( -4.361 -4.361 -1.412) 6.327 2.355 ( 5.859 5.859 1.085) 8.356 2.402 ( -0.326 -0.326 -0.774) 0.900 2.565 ( 3.954 3.954 1.643) 5.829 2.594 ( 3.864 3.864 -1.280) 5.612 2.645 ( 2.557 2.557 -4.354) 5.660 2.714 ( 5.673 5.673 11.307) 13.864 2.859 ( 1.889 1.889 2.157) 3.434 2.951 ( -3.338 -3.338 1.834) 5.065 3.123 ( -4.126 -4.126 0.619) 5.867 3.135 ( -3.977 -3.977 0.877) 5.692 3.271 ( -4.397 -4.397 -2.294) 6.628 3.351 ( -0.513 -0.513 -2.265) 2.379 3.394 ( 0.171 0.171 1.802) 1.818 3.529 ( -0.491 -0.491 -2.217) 2.323 3.614 ( -0.444 -0.444 -1.729) 1.839 3.690 ( 2.638 2.638 0.986) 3.859 3.714 ( -0.321 -0.321 0.451) 0.640 3.809 ( -0.378 -0.378 0.949) 1.090 3.830 ( -0.785 -0.785 -1.608) 1.954 3.988 ( -5.899 -5.899 0.570) 8.361 4.129 ( -2.548 -2.548 -1.530) 3.916 4.224 ( -3.244 -3.244 0.327) 4.600 4.270 ( -4.085 -4.085 1.346) 5.932 4.563 ( 0.825 0.825 1.391) 1.815 4.569 ( 3.731 3.731 -0.179) 5.280 4.702 ( 2.498 2.498 0.069) 3.533 4.784 ( 2.281 2.281 2.399) 4.020 4.859 ( 3.538 3.538 -3.823) 6.297 4.882 ( 3.269 3.269 0.063) 4.624 4.940 ( 1.838 1.838 -2.380) 3.524 5.086 ( -0.692 -0.692 1.957) 2.188 5.156 ( 0.227 0.227 1.604) 1.636 5.242 ( 0.714 0.714 -0.059) 1.012 5.343 ( -0.424 -0.424 1.582) 1.692 5.546 ( -4.913 -4.913 -6.936) 9.817 ======================= Grid point 20 (14/59) ======================= q-point: (-0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 3.901 -5.644 -3.769) 7.828 1.520 ( 4.426 2.977 9.471) 10.869 1.675 ( -4.747 2.036 -4.034) 6.554 1.783 ( 1.246 -0.399 -3.316) 3.565 1.992 ( -1.461 -0.626 -5.316) 5.548 2.147 ( -5.509 -1.645 1.155) 5.864 2.202 ( 0.650 2.585 2.481) 3.641 2.360 ( 5.949 -0.190 -2.107) 6.314 2.453 ( -0.520 5.948 -1.488) 6.153 2.578 ( 5.623 0.324 -1.906) 5.946 2.646 ( 3.932 5.350 -2.026) 6.942 2.679 ( 2.713 4.496 1.657) 5.506 2.865 ( 1.171 -4.246 -1.384) 4.617 2.892 ( 1.020 -1.508 0.812) 1.993 3.004 ( 0.800 -0.727 4.126) 4.265 3.047 ( -0.742 -3.134 3.195) 4.536 3.091 ( -3.213 -4.166 1.870) 5.584 3.146 ( -1.150 -7.128 2.599) 7.674 3.331 ( -8.061 2.991 -2.589) 8.979 3.416 ( -3.058 0.139 0.409) 3.089 3.523 ( 0.446 0.856 0.531) 1.102 3.591 ( 0.399 1.353 -2.064) 2.500 3.716 ( -1.366 -0.687 1.348) 2.039 3.749 ( 1.674 1.788 1.420) 2.831 3.792 ( 0.673 -2.693 2.505) 3.739 3.845 ( -1.546 1.162 2.294) 3.000 3.943 ( -5.300 -4.191 3.025) 7.404 4.073 ( -2.166 -2.815 -0.829) 3.647 4.193 ( -1.553 -1.465 1.706) 2.732 4.269 ( -6.857 -0.884 1.522) 7.079 4.549 ( 3.379 0.057 -3.761) 5.057 4.626 ( 1.773 5.634 -2.008) 6.238 4.709 ( 3.614 -0.159 -1.430) 3.890 4.800 ( 3.455 -1.850 -0.871) 4.015 4.845 ( 3.006 2.457 -2.947) 4.875 4.928 ( 1.850 2.817 -2.806) 4.385 4.942 ( 2.264 2.608 1.173) 3.647 5.105 ( 0.465 -1.067 1.979) 2.296 5.170 ( 1.383 -0.895 1.194) 2.035 5.248 ( 0.417 -0.135 -0.001) 0.438 5.380 ( -3.294 -2.039 -5.442) 6.680 5.386 ( -3.113 1.953 -0.647) 3.731 ======================= Grid point 21 (15/59) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 6.026 -12.217 -6.815) 15.232 1.419 ( 5.496 -11.908 -8.787) 15.787 1.751 ( -3.849 6.835 -0.891) 7.895 1.835 ( 1.531 5.086 5.707) 7.797 1.992 ( -6.507 5.726 -1.868) 8.866 2.107 ( -3.720 -5.404 -0.749) 6.603 2.291 ( 5.779 0.995 1.951) 6.180 2.354 ( 6.115 2.468 -0.094) 6.595 2.482 ( 0.285 1.090 -2.026) 2.318 2.572 ( 4.522 -0.850 -0.179) 4.605 2.613 ( -1.314 -4.119 -3.406) 5.504 2.716 ( 4.392 -0.864 -1.027) 4.592 2.745 ( 2.543 0.612 -2.730) 3.781 2.857 ( 1.449 0.397 -0.939) 1.772 2.946 ( 0.329 -4.442 2.537) 5.126 3.067 ( -6.186 -0.457 0.762) 6.249 3.124 ( -0.818 -1.272 4.009) 4.285 3.219 ( 1.733 2.174 5.018) 5.736 3.345 ( -7.654 2.865 -1.221) 8.263 3.426 ( -3.717 -1.267 2.058) 4.434 3.527 ( -0.965 1.453 -1.705) 2.439 3.600 ( 0.588 2.967 -2.423) 3.876 3.726 ( -1.644 -0.993 0.643) 2.026 3.755 ( -0.515 -1.322 1.701) 2.215 3.834 ( -1.592 -0.181 4.293) 4.582 3.892 ( -2.351 -1.627 2.690) 3.926 3.964 ( -0.086 0.092 5.549) 5.550 4.076 ( -2.590 1.240 3.859) 4.810 4.214 ( -2.547 0.435 1.480) 2.978 4.286 ( -3.843 -0.919 3.391) 5.207 4.467 ( 4.119 -0.985 -6.933) 8.124 4.630 ( 4.045 0.492 -4.947) 6.409 4.675 ( 2.535 0.383 -2.646) 3.684 4.745 ( 2.784 -2.369 -1.457) 3.935 4.851 ( 1.937 3.121 -1.364) 3.918 4.937 ( 0.345 2.254 -1.635) 2.806 4.976 ( 2.391 0.342 0.629) 2.496 5.098 ( -0.266 -2.061 0.008) 2.078 5.166 ( 1.197 -2.734 0.885) 3.113 5.221 ( -0.341 0.239 -3.685) 3.708 5.287 ( 0.430 0.601 -1.929) 2.066 5.453 ( -4.851 4.485 -0.276) 6.612 ======================= Grid point 22 (16/59) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 9.409 -13.669 -5.024) 17.338 1.098 ( 9.805 -14.788 -8.974) 19.884 1.756 ( 8.843 -12.430 -4.977) 16.046 1.888 ( -1.377 1.709 -0.839) 2.350 2.011 ( -0.672 0.208 3.001) 3.082 2.100 ( -10.289 8.905 0.009) 13.608 2.302 ( 2.670 0.416 -1.171) 2.945 2.339 ( 5.891 0.198 0.995) 5.978 2.515 ( -2.244 0.672 1.485) 2.773 2.557 ( -0.940 -1.359 0.743) 1.812 2.599 ( 0.785 1.333 0.314) 1.578 2.679 ( 3.155 -0.918 -0.038) 3.286 2.741 ( -0.056 1.237 -0.315) 1.278 2.871 ( 2.219 3.242 -1.017) 4.058 2.948 ( -0.534 -0.511 1.141) 1.359 3.070 ( -5.745 0.146 0.470) 5.766 3.155 ( 0.226 -1.787 2.025) 2.710 3.252 ( 1.182 -1.068 -0.528) 1.678 3.393 ( -1.350 0.982 2.709) 3.182 3.438 ( -1.044 1.072 1.854) 2.383 3.524 ( -1.240 3.321 -4.492) 5.722 3.597 ( -3.278 0.203 -0.312) 3.299 3.681 ( -0.789 -2.870 -1.549) 3.356 3.788 ( -0.313 0.089 2.668) 2.688 3.877 ( -2.874 2.027 1.081) 3.679 3.911 ( -4.864 0.408 1.889) 5.234 4.072 ( 1.379 3.448 4.639) 5.942 4.171 ( -4.714 0.984 5.940) 7.647 4.256 ( 0.316 0.862 3.766) 3.876 4.314 ( 0.135 -1.252 -2.660) 2.943 4.366 ( 2.463 -0.881 -0.375) 2.643 4.559 ( 3.727 -1.642 -2.369) 4.711 4.613 ( 3.208 -1.637 -3.956) 5.350 4.718 ( -0.337 0.251 -0.947) 1.036 4.883 ( 2.016 2.535 -0.466) 3.273 4.928 ( 1.267 -1.652 -1.290) 2.449 4.976 ( -0.270 1.085 -1.074) 1.550 5.061 ( -0.007 -2.703 0.042) 2.703 5.111 ( 1.104 -3.181 -1.088) 3.539 5.198 ( 0.607 0.797 -1.854) 2.107 5.305 ( 1.563 2.847 0.018) 3.248 5.486 ( -5.392 3.004 -2.543) 6.676 ======================= Grid point 23 (17/59) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 12.961 -12.961 0.000) 18.329 0.818 ( 14.298 -14.298 0.000) 20.221 1.416 ( 22.816 -22.816 0.000) 32.267 1.959 ( -5.488 5.488 -0.000) 7.761 2.049 ( -1.830 1.830 -0.000) 2.588 2.242 ( -10.125 10.125 -0.000) 14.319 2.292 ( 0.985 -0.985 0.000) 1.393 2.361 ( 1.396 -1.396 0.000) 1.974 2.482 ( 0.352 -0.352 0.000) 0.498 2.570 ( -0.871 0.871 -0.000) 1.232 2.610 ( 1.598 -1.598 0.000) 2.259 2.704 ( -3.072 3.072 -0.000) 4.345 2.763 ( 0.048 -0.048 0.000) 0.068 2.888 ( -0.159 0.159 -0.000) 0.225 2.965 ( -2.260 2.260 -0.000) 3.197 3.082 ( -0.876 0.876 -0.000) 1.238 3.137 ( 1.790 -1.790 0.000) 2.531 3.214 ( 2.059 -2.059 0.000) 2.912 3.391 ( 2.910 -2.910 0.000) 4.115 3.503 ( 1.064 -1.064 0.000) 1.504 3.506 ( -2.449 2.449 -0.000) 3.463 3.598 ( 0.693 -0.693 0.000) 0.980 3.655 ( -4.111 4.111 -0.000) 5.814 3.819 ( -0.733 0.733 -0.000) 1.037 3.905 ( -0.712 0.712 -0.000) 1.006 3.974 ( -6.449 6.449 -0.000) 9.120 4.152 ( -1.107 1.107 -0.000) 1.565 4.223 ( 1.615 -1.615 0.000) 2.284 4.247 ( -3.042 3.042 -0.000) 4.302 4.307 ( -0.097 0.097 -0.000) 0.137 4.383 ( 0.351 -0.351 0.000) 0.497 4.526 ( 1.987 -1.987 0.000) 2.809 4.567 ( 0.605 -0.605 0.000) 0.855 4.728 ( -1.173 1.173 -0.000) 1.659 4.843 ( 4.882 -4.882 0.000) 6.903 4.904 ( 0.856 -0.856 0.000) 1.210 4.985 ( -1.001 1.001 -0.000) 1.415 5.029 ( 2.124 -2.124 0.000) 3.004 5.072 ( 1.025 -1.025 0.000) 1.450 5.186 ( 0.195 -0.195 0.000) 0.276 5.341 ( -0.996 0.996 -0.000) 1.409 5.492 ( -2.957 2.957 -0.000) 4.182 ======================= Grid point 28 (18/59) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -1.082 -1.082 -3.683) 3.989 1.498 ( -3.408 -3.408 -4.707) 6.737 1.733 ( 3.029 3.029 3.142) 5.313 1.737 ( 0.068 0.068 -5.070) 5.071 1.876 ( 0.038 0.038 -1.232) 1.233 2.106 ( -3.911 -3.911 2.240) 5.967 2.323 ( 4.844 4.844 5.438) 8.747 2.418 ( 4.666 4.666 -3.678) 7.555 2.421 ( 1.313 1.313 0.903) 2.065 2.582 ( 1.516 1.516 -4.409) 4.903 2.697 ( 4.349 4.349 -0.066) 6.150 2.745 ( 3.519 3.519 -0.593) 5.011 2.827 ( -2.061 -2.061 -3.989) 4.940 2.866 ( -1.188 -1.188 -1.359) 2.161 3.006 ( -4.521 -4.521 -1.959) 6.687 3.021 ( -3.618 -3.618 0.898) 5.195 3.142 ( -4.116 -4.116 3.384) 6.734 3.146 ( 1.179 1.179 1.944) 2.561 3.251 ( -2.082 -2.082 5.528) 6.263 3.390 ( -2.112 -2.112 0.912) 3.123 3.546 ( 1.055 1.055 0.120) 1.498 3.558 ( 2.011 2.011 -4.290) 5.147 3.716 ( -1.333 -1.333 1.942) 2.707 3.749 ( -1.147 -1.147 -0.961) 1.886 3.861 ( -1.097 -1.097 3.942) 4.236 3.868 ( -0.588 -0.588 4.544) 4.620 3.976 ( -1.635 -1.635 6.696) 7.084 4.035 ( -2.749 -2.749 1.978) 4.362 4.189 ( -0.046 -0.046 2.016) 2.017 4.267 ( -2.044 -2.044 4.784) 5.589 4.532 ( 3.820 3.820 -6.460) 8.421 4.607 ( 2.668 2.668 -4.648) 5.987 4.725 ( 1.127 1.127 -1.618) 2.272 4.803 ( -1.336 -1.336 -1.874) 2.661 4.833 ( 2.438 2.438 -2.578) 4.305 4.892 ( 1.294 1.294 -3.932) 4.338 4.998 ( 2.333 2.333 1.366) 3.571 5.112 ( -0.686 -0.686 -1.685) 1.945 5.190 ( -0.193 -0.193 0.374) 0.463 5.229 ( -1.751 -1.751 -2.615) 3.601 5.303 ( 1.186 1.186 -0.501) 1.750 5.363 ( -0.545 -0.545 0.090) 0.776 ======================= Grid point 30 (19/59) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 9.230 -11.521 -2.702) 15.007 1.401 ( 5.446 -8.843 -4.516) 11.325 1.652 ( -4.616 4.607 -2.691) 7.055 1.810 ( -11.281 9.499 -2.772) 15.006 1.983 ( 4.371 2.479 5.773) 7.654 2.077 ( -1.350 -4.214 0.733) 4.485 2.378 ( 4.962 -0.005 -1.609) 5.216 2.443 ( 4.203 -1.079 -0.727) 4.400 2.466 ( 0.576 1.790 0.871) 2.072 2.552 ( -2.291 1.351 0.347) 2.682 2.660 ( 8.163 -5.054 -1.485) 9.715 2.731 ( 1.617 -0.271 -2.951) 3.376 2.774 ( 4.636 -1.508 -0.472) 4.898 2.853 ( 1.217 2.098 -1.302) 2.753 2.936 ( -5.630 -1.448 -0.129) 5.815 2.998 ( -3.953 -0.935 0.787) 4.137 3.154 ( -2.231 0.726 2.234) 3.240 3.203 ( -8.807 2.572 0.508) 9.189 3.321 ( 2.351 1.811 4.163) 5.112 3.391 ( -3.915 -0.858 1.520) 4.287 3.516 ( 3.680 1.001 -2.819) 4.743 3.564 ( -1.224 1.673 -1.937) 2.837 3.712 ( -0.172 -1.504 -0.376) 1.560 3.744 ( -3.633 0.112 1.548) 3.951 3.849 ( 0.065 -1.998 0.049) 2.000 3.886 ( -3.599 -2.072 0.596) 4.195 4.059 ( 0.826 0.290 6.359) 6.419 4.098 ( -3.033 1.050 6.195) 6.976 4.255 ( 1.861 1.728 4.597) 5.252 4.307 ( -1.641 -0.922 2.522) 3.147 4.468 ( 6.764 -1.770 -3.615) 7.871 4.587 ( 0.336 4.421 -5.297) 6.908 4.684 ( 2.971 -2.096 -2.242) 4.272 4.725 ( -0.449 -3.702 -3.629) 5.204 4.840 ( 0.037 2.810 -1.066) 3.006 4.888 ( -2.621 3.578 -2.020) 4.874 5.022 ( 3.224 -1.222 -0.259) 3.457 5.075 ( -0.517 0.232 -0.914) 1.076 5.169 ( 1.108 -2.203 -0.698) 2.562 5.197 ( -0.820 -0.318 -0.496) 1.009 5.309 ( 2.549 0.060 0.339) 2.572 5.382 ( -3.864 2.610 -0.590) 4.700 ======================= Grid point 31 (20/59) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 12.122 -12.122 0.000) 17.143 1.196 ( 12.859 -12.859 0.000) 18.185 1.734 ( -6.847 6.847 -0.000) 9.683 1.940 ( -11.345 11.345 -0.000) 16.044 1.965 ( 10.963 -10.963 0.000) 15.504 2.038 ( 0.739 -0.739 0.000) 1.045 2.324 ( 2.524 -2.524 0.000) 3.570 2.435 ( 3.409 -3.409 0.000) 4.821 2.471 ( -1.738 1.738 -0.000) 2.458 2.565 ( 0.610 -0.610 0.000) 0.863 2.610 ( 1.195 -1.195 0.000) 1.690 2.730 ( -1.784 1.784 -0.000) 2.523 2.731 ( 3.648 -3.648 0.000) 5.160 2.868 ( -1.079 1.079 -0.000) 1.527 2.937 ( -0.928 0.928 -0.000) 1.313 3.015 ( -2.649 2.649 -0.000) 3.746 3.179 ( 0.276 -0.276 0.000) 0.390 3.244 ( -2.338 2.338 -0.000) 3.306 3.388 ( -2.404 2.404 -0.000) 3.399 3.411 ( -3.145 3.145 -0.000) 4.448 3.522 ( 1.272 -1.272 0.000) 1.798 3.533 ( -1.337 1.337 -0.000) 1.891 3.686 ( 1.999 -1.999 0.000) 2.827 3.783 ( -3.859 3.859 -0.000) 5.458 3.845 ( -0.298 0.298 -0.000) 0.422 3.872 ( -1.507 1.507 -0.000) 2.131 4.125 ( -0.633 0.633 -0.000) 0.896 4.168 ( -2.172 2.172 -0.000) 3.072 4.275 ( 1.913 -1.913 0.000) 2.705 4.316 ( 0.372 -0.372 0.000) 0.526 4.426 ( 2.603 -2.603 0.000) 3.682 4.581 ( 0.817 -0.817 0.000) 1.155 4.622 ( 3.116 -3.116 0.000) 4.406 4.673 ( -1.549 1.549 -0.000) 2.190 4.871 ( -2.320 2.320 -0.000) 3.281 4.922 ( -2.738 2.738 -0.000) 3.872 4.975 ( 3.630 -3.630 0.000) 5.133 5.074 ( 0.726 -0.726 0.000) 1.027 5.131 ( 2.499 -2.499 0.000) 3.534 5.189 ( -0.023 0.023 -0.000) 0.032 5.319 ( -0.314 0.314 -0.000) 0.444 5.409 ( -2.879 2.879 -0.000) 4.072 ======================= Grid point 39 (21/59) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 6.367 -6.367 0.000) 9.005 1.379 ( -6.367 6.367 -0.000) 9.005 1.640 ( 7.824 -7.824 0.000) 11.065 1.640 ( -7.824 7.824 -0.000) 11.065 2.073 ( 0.844 -0.844 0.000) 1.193 2.073 ( -0.844 0.844 -0.000) 1.193 2.407 ( 2.660 -2.660 0.000) 3.763 2.407 ( -2.660 2.660 -0.000) 3.763 2.535 ( 2.967 -2.967 0.000) 4.197 2.535 ( -2.967 2.967 -0.000) 4.197 2.715 ( 1.176 -1.176 0.000) 1.664 2.715 ( -1.176 1.176 -0.000) 1.664 2.835 ( 5.029 -5.029 0.000) 7.112 2.835 ( -5.029 5.029 -0.000) 7.112 2.919 ( 6.009 -6.009 0.000) 8.497 2.919 ( -6.009 6.009 -0.000) 8.497 3.145 ( 0.468 -0.468 0.000) 0.662 3.145 ( -0.468 0.468 -0.000) 0.662 3.379 ( 0.296 -0.296 0.000) 0.418 3.379 ( -0.296 0.296 -0.000) 0.418 3.531 ( 0.641 -0.641 0.000) 0.907 3.531 ( -0.641 0.641 -0.000) 0.907 3.715 ( 0.654 -0.654 0.000) 0.924 3.715 ( -0.654 0.654 -0.000) 0.924 3.849 ( 0.090 -0.090 0.000) 0.127 3.849 ( -0.090 0.090 -0.000) 0.127 4.128 ( 0.815 -0.815 0.000) 1.152 4.128 ( -0.815 0.815 -0.000) 1.152 4.314 ( 0.728 -0.728 0.000) 1.030 4.314 ( -0.728 0.728 -0.000) 1.030 4.518 ( 3.776 -3.776 0.000) 5.339 4.518 ( -3.776 3.776 -0.000) 5.339 4.686 ( 0.014 -0.014 0.000) 0.019 4.686 ( -0.014 0.014 -0.000) 0.019 4.840 ( 1.525 -1.525 0.000) 2.157 4.840 ( -1.525 1.525 -0.000) 2.157 5.058 ( 1.921 -1.921 0.000) 2.716 5.058 ( -1.921 1.921 -0.000) 2.716 5.179 ( 0.893 -0.893 0.000) 1.263 5.179 ( -0.893 0.893 -0.000) 1.263 5.341 ( 1.877 -1.877 0.000) 2.655 5.341 ( -1.877 1.877 -0.000) 2.655 ======================= Grid point 78 (22/59) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 9.633 9.633 11.078) 17.559 1.083 ( 11.125 11.125 13.335) 20.625 1.693 ( 13.928 13.928 16.520) 25.708 1.963 ( -4.227 -4.227 1.165) 6.091 1.976 ( -2.922 -2.922 -5.019) 6.501 2.203 ( -6.977 -6.977 -1.035) 9.921 2.270 ( 3.551 3.551 -2.810) 5.755 2.342 ( -1.471 -1.471 0.412) 2.121 2.492 ( -0.504 -0.504 -3.163) 3.243 2.540 ( 0.411 0.411 -0.421) 0.718 2.564 ( 2.361 2.361 -2.556) 4.205 2.687 ( -0.702 -0.702 -0.695) 1.212 2.711 ( 2.143 2.143 -1.107) 3.227 2.908 ( 0.924 0.924 -4.117) 4.319 2.926 ( -0.599 -0.599 1.064) 1.360 3.091 ( -2.967 -2.967 1.303) 4.394 3.128 ( -0.845 -0.845 0.083) 1.198 3.277 ( -0.558 -0.558 2.404) 2.531 3.361 ( 0.449 0.449 -0.756) 0.987 3.417 ( -0.378 -0.378 -3.596) 3.636 3.593 ( -0.527 -0.527 -0.971) 1.224 3.593 ( 0.721 0.721 3.992) 4.120 3.697 ( -1.067 -1.067 -0.131) 1.515 3.748 ( 0.471 0.471 -3.101) 3.172 3.841 ( 0.457 0.457 -3.006) 3.075 3.913 ( -3.796 -3.796 -4.107) 6.759 4.060 ( -2.306 -2.306 -7.448) 8.131 4.143 ( -3.596 -3.596 2.023) 5.473 4.232 ( -2.327 -2.327 -1.288) 3.534 4.279 ( -1.198 -1.198 -3.070) 3.506 4.433 ( 0.459 0.459 6.873) 6.903 4.550 ( 3.069 3.069 1.603) 4.626 4.639 ( 2.440 2.440 3.576) 4.969 4.710 ( 2.886 2.886 1.465) 4.337 4.896 ( 1.479 1.479 -0.671) 2.196 4.920 ( 2.813 2.813 0.003) 3.978 4.999 ( 2.454 2.454 -1.673) 3.852 5.020 ( -1.623 -1.623 2.432) 3.345 5.108 ( 0.593 0.593 1.902) 2.078 5.228 ( 0.120 0.120 1.460) 1.470 5.327 ( -0.828 -0.828 -0.525) 1.283 5.607 ( -6.768 -6.768 3.129) 10.069 ======================= Grid point 79 (23/59) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 6.108 9.633 11.126) 15.934 1.395 ( 6.924 9.723 8.871) 14.872 1.826 ( -0.346 -5.718 -6.594) 8.735 1.844 ( -2.210 -3.577 -0.002) 4.205 2.041 ( -2.796 2.349 4.661) 5.921 2.116 ( -4.405 -5.287 -0.300) 6.888 2.248 ( 1.329 -0.075 -3.700) 3.932 2.385 ( 5.165 -0.229 0.175) 5.173 2.459 ( 2.348 6.431 0.843) 6.898 2.569 ( 2.399 0.749 1.182) 2.777 2.610 ( 1.409 4.178 5.085) 6.730 2.702 ( 3.734 2.978 1.115) 4.904 2.738 ( 1.307 3.547 -1.145) 3.950 2.873 ( 1.450 -0.840 -1.132) 2.022 2.911 ( 0.756 -0.268 -0.053) 0.804 3.073 ( -2.693 -3.320 -1.096) 4.413 3.076 ( -3.336 -2.420 -0.943) 4.228 3.228 ( 0.859 -6.451 -3.650) 7.462 3.373 ( -2.060 0.814 0.841) 2.369 3.394 ( -5.029 1.215 -0.298) 5.182 3.546 ( -1.190 -1.529 -1.746) 2.608 3.626 ( -0.939 0.418 -0.740) 1.267 3.720 ( 2.502 1.283 -0.505) 2.857 3.731 ( 1.078 0.969 0.467) 1.523 3.782 ( 0.017 -2.722 -3.019) 4.065 3.850 ( -4.509 0.370 -1.706) 4.835 3.934 ( -3.248 -3.631 -2.769) 5.604 4.096 ( -1.246 -4.506 0.208) 4.679 4.184 ( -1.539 -0.920 -2.482) 3.062 4.249 ( -8.470 0.521 -0.341) 8.493 4.532 ( 2.529 1.219 4.732) 5.502 4.624 ( 3.542 4.466 1.209) 5.827 4.718 ( 3.841 1.919 2.122) 4.790 4.761 ( 1.782 -0.239 2.654) 3.206 4.888 ( 3.513 -0.611 -0.084) 3.567 4.943 ( 3.392 1.735 -1.025) 3.945 4.993 ( 2.218 -0.132 0.016) 2.221 5.052 ( -1.273 1.304 -0.052) 1.823 5.142 ( 0.995 0.885 1.063) 1.704 5.246 ( -0.278 0.253 0.562) 0.676 5.324 ( -1.439 0.410 2.000) 2.498 5.524 ( -5.475 -6.151 -1.628) 8.394 ======================= Grid point 80 (24/59) ======================= q-point: (-0.62 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 5.959 0.000 0.000) 5.959 1.459 ( 2.669 -0.000 -0.000) 2.669 1.735 ( -2.107 0.000 0.000) 2.107 1.797 ( 2.047 -0.000 0.000) 2.047 2.056 ( -1.771 -0.000 0.000) 1.771 2.078 ( -7.716 0.000 -0.000) 7.716 2.213 ( 0.477 0.000 0.000) 0.477 2.369 ( 1.652 0.000 0.000) 1.652 2.531 ( 5.252 0.000 0.000) 5.252 2.578 ( 3.442 -0.000 0.000) 3.442 2.673 ( 5.469 0.000 0.000) 5.469 2.739 ( 1.168 0.000 0.000) 1.168 2.842 ( 0.215 0.000 0.000) 0.215 2.880 ( 3.519 -0.000 -0.000) 3.519 2.954 ( -0.963 0.000 0.000) 0.963 3.022 ( 1.015 0.000 0.000) 1.015 3.023 ( 2.578 -0.000 -0.000) 2.578 3.073 ( -5.263 -0.000 0.000) 5.263 3.388 ( -2.848 -0.000 0.000) 2.848 3.403 ( -9.577 0.000 -0.000) 9.577 3.531 ( 1.582 0.000 0.000) 1.582 3.609 ( 0.476 0.000 0.000) 0.476 3.718 ( -0.978 0.000 -0.000) 0.978 3.722 ( 0.831 -0.000 0.000) 0.831 3.775 ( 3.850 0.000 0.000) 3.850 3.830 ( -2.934 0.000 0.000) 2.934 3.896 ( -6.657 0.000 0.000) 6.657 4.064 ( -1.766 0.000 0.000) 1.766 4.157 ( -1.565 0.000 0.000) 1.565 4.253 ( -9.649 0.000 0.000) 9.649 4.576 ( 3.477 0.000 0.000) 3.477 4.683 ( 2.521 -0.000 0.000) 2.521 4.726 ( 3.680 0.000 0.000) 3.680 4.781 ( 2.409 0.000 0.000) 2.409 4.885 ( 4.977 0.000 0.000) 4.977 4.948 ( 3.080 0.000 0.000) 3.080 5.004 ( 2.882 0.000 0.000) 2.882 5.046 ( -0.936 0.000 -0.000) 0.936 5.155 ( 1.455 0.000 0.000) 1.455 5.249 ( -0.278 0.000 0.000) 0.278 5.395 ( -4.602 -0.000 -0.000) 4.602 5.419 ( -3.218 0.000 0.000) 3.218 ======================= Grid point 85 (25/59) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 18.680 -0.000 0.000) 18.680 0.583 ( 20.659 -0.000 0.000) 20.659 1.026 ( 35.477 -0.000 0.000) 35.477 2.039 ( -4.991 0.000 -0.000) 4.991 2.132 ( -4.450 0.000 -0.000) 4.450 2.187 ( 0.510 -0.000 0.000) 0.510 2.309 ( -5.857 0.000 -0.000) 5.857 2.495 ( -2.641 0.000 -0.000) 2.641 2.508 ( -3.672 0.000 -0.000) 3.672 2.541 ( 2.545 -0.000 0.000) 2.545 2.615 ( 0.852 -0.000 0.000) 0.852 2.705 ( -6.336 0.000 -0.000) 6.336 2.724 ( -0.453 0.000 -0.000) 0.453 2.869 ( -1.500 0.000 -0.000) 1.500 3.001 ( -4.334 0.000 -0.000) 4.334 3.102 ( 1.066 -0.000 0.000) 1.066 3.145 ( 5.442 -0.000 0.000) 5.442 3.242 ( 10.262 -0.000 0.000) 10.262 3.294 ( -2.555 0.000 -0.000) 2.555 3.441 ( -0.724 0.000 -0.000) 0.724 3.529 ( 0.433 -0.000 0.000) 0.433 3.612 ( 1.799 -0.000 0.000) 1.799 3.757 ( 2.450 -0.000 0.000) 2.450 3.890 ( 0.204 -0.000 0.000) 0.204 3.954 ( -8.677 0.000 -0.000) 8.677 4.025 ( -2.670 0.000 -0.000) 2.670 4.160 ( -1.155 0.000 -0.000) 1.155 4.176 ( -0.784 0.000 -0.000) 0.784 4.292 ( 0.438 -0.000 0.000) 0.438 4.295 ( -0.645 0.000 -0.000) 0.645 4.448 ( -5.107 0.000 -0.000) 5.107 4.480 ( 1.763 -0.000 0.000) 1.763 4.577 ( -2.052 0.000 -0.000) 2.052 4.682 ( -0.204 0.000 -0.000) 0.204 4.806 ( 1.261 -0.000 0.000) 1.261 4.818 ( 6.563 -0.000 0.000) 6.563 4.988 ( 1.457 -0.000 0.000) 1.457 5.023 ( 3.573 -0.000 0.000) 3.573 5.072 ( -0.625 0.000 -0.000) 0.625 5.172 ( -1.541 0.000 -0.000) 1.541 5.301 ( -3.511 0.000 -0.000) 3.511 5.586 ( -0.882 0.000 -0.000) 0.882 ======================= Grid point 88 (26/59) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 5.785 5.785 10.101) 12.998 1.533 ( 2.584 2.584 -0.291) 3.667 1.716 ( -0.698 -0.698 -7.140) 7.208 1.829 ( 0.452 0.452 0.120) 0.651 2.011 ( -6.188 -6.188 3.502) 9.426 2.031 ( -3.933 -3.933 -3.788) 6.730 2.228 ( 2.875 2.875 -1.742) 4.423 2.379 ( -1.520 -1.520 0.343) 2.177 2.540 ( 6.609 6.609 -2.862) 9.775 2.657 ( 2.005 2.005 2.859) 4.027 2.701 ( 3.571 3.571 1.331) 5.223 2.729 ( 3.761 3.761 -2.817) 6.019 2.884 ( 3.050 3.050 3.906) 5.819 2.887 ( 0.021 0.021 0.442) 0.443 2.896 ( 2.248 2.248 6.953) 7.645 3.003 ( -3.986 -3.986 0.329) 5.646 3.041 ( -1.913 -1.913 -0.445) 2.742 3.162 ( -3.107 -3.107 -4.843) 6.539 3.278 ( -4.456 -4.456 -3.805) 7.361 3.358 ( -3.677 -3.677 1.926) 5.545 3.540 ( 1.990 1.990 -0.673) 2.894 3.614 ( 0.436 0.436 -0.221) 0.655 3.712 ( 0.369 0.369 -2.028) 2.094 3.764 ( 0.656 0.656 0.162) 0.942 3.773 ( -2.346 -2.346 1.523) 3.650 3.798 ( 0.383 0.383 0.853) 1.010 3.854 ( -2.673 -2.673 -0.303) 3.793 4.053 ( -3.965 -3.965 -1.362) 5.771 4.157 ( -1.545 -1.545 0.284) 2.204 4.166 ( -2.449 -2.449 1.385) 3.730 4.614 ( 2.810 2.810 1.141) 4.135 4.675 ( 3.417 3.417 -0.693) 4.882 4.770 ( 2.036 2.036 -1.074) 3.073 4.799 ( -0.891 -0.891 1.734) 2.143 4.943 ( 1.929 1.929 2.540) 3.728 4.946 ( 2.604 2.604 -3.630) 5.171 5.002 ( 1.587 1.587 -3.480) 4.141 5.065 ( -1.076 -1.076 3.383) 3.710 5.172 ( 1.059 1.059 0.822) 1.709 5.247 ( -0.442 -0.442 0.338) 0.710 5.331 ( -0.272 -0.272 1.711) 1.754 5.414 ( -4.137 -4.137 -3.937) 7.052 ======================= Grid point 89 (27/59) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 6.304 -8.171 -7.147) 12.553 1.545 ( 0.017 -1.218 -2.496) 2.777 1.749 ( 2.857 6.545 1.936) 7.399 1.803 ( 1.650 -0.075 -1.386) 2.156 1.952 ( -5.555 2.360 -2.819) 6.661 1.999 ( -7.921 -1.972 1.915) 8.384 2.292 ( 4.509 1.322 4.922) 6.804 2.389 ( -1.126 0.098 3.167) 3.363 2.561 ( 4.308 4.475 -5.231) 8.121 2.636 ( 2.273 -1.954 -2.366) 3.819 2.716 ( 5.434 -5.196 -2.459) 7.911 2.776 ( 4.550 1.600 0.411) 4.840 2.842 ( 2.440 -1.895 -3.591) 4.737 2.880 ( -0.048 -0.704 -0.164) 0.724 2.936 ( 0.952 -4.192 -0.772) 4.367 2.987 ( -4.536 -1.194 -0.563) 4.724 3.047 ( -0.194 -2.231 3.409) 4.078 3.164 ( 2.372 5.813 6.881) 9.315 3.239 ( -9.494 5.279 -2.835) 11.227 3.336 ( -6.409 -2.578 1.674) 7.108 3.561 ( 3.293 0.588 -0.150) 3.348 3.623 ( -0.037 0.415 -0.080) 0.424 3.699 ( -0.234 1.832 -0.888) 2.049 3.760 ( -2.613 -0.336 -0.979) 2.810 3.776 ( 1.333 -1.765 3.156) 3.854 3.817 ( -2.474 -0.878 2.515) 3.635 3.885 ( 1.650 0.430 5.010) 5.292 4.007 ( -5.164 1.015 -0.492) 5.286 4.162 ( -1.490 -0.040 1.685) 2.250 4.180 ( -2.673 -1.048 3.778) 4.745 4.610 ( 5.327 -1.395 -3.528) 6.540 4.707 ( 0.288 2.365 -1.117) 2.632 4.744 ( 2.815 -0.969 -2.794) 4.082 4.794 ( 0.264 -1.191 -0.756) 1.435 4.909 ( 2.504 0.612 -3.688) 4.499 4.973 ( -1.087 1.798 -3.524) 4.103 5.004 ( 3.365 1.611 1.288) 3.947 5.076 ( -0.839 -2.845 2.118) 3.645 5.181 ( 1.895 -0.951 0.027) 2.120 5.236 ( -1.444 -0.409 -0.926) 1.763 5.321 ( -0.104 -1.428 -1.912) 2.389 5.385 ( -3.976 3.892 0.737) 5.613 ======================= Grid point 90 (28/59) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 9.997 -9.997 -7.035) 15.792 1.371 ( 9.174 -9.174 -9.691) 16.194 1.772 ( -5.580 5.580 -2.455) 8.264 1.918 ( -2.275 2.275 5.805) 6.637 1.984 ( 1.870 -1.870 -0.060) 2.646 2.002 ( -6.380 6.380 -2.454) 9.351 2.348 ( 2.576 -2.576 4.776) 6.007 2.440 ( 7.684 -7.684 -8.850) 14.015 2.466 ( -1.359 1.359 3.621) 4.100 2.559 ( 0.302 -0.302 -2.238) 2.278 2.613 ( 3.226 -3.226 0.383) 4.578 2.736 ( 3.797 -3.797 -1.126) 5.487 2.757 ( 1.599 -1.599 -1.641) 2.794 2.909 ( -0.697 0.697 -1.662) 1.932 2.921 ( 0.067 -0.067 2.353) 2.355 2.995 ( -3.438 3.438 0.120) 4.864 3.115 ( -0.577 0.577 4.157) 4.237 3.249 ( -2.805 2.805 0.067) 3.967 3.332 ( -2.833 2.833 1.955) 4.458 3.353 ( -3.596 3.596 2.534) 5.682 3.559 ( 0.092 -0.092 -0.322) 0.347 3.599 ( 0.175 -0.175 -2.845) 2.856 3.721 ( 0.911 -0.911 -2.353) 2.683 3.738 ( -2.464 2.464 0.851) 3.587 3.824 ( 0.100 -0.100 4.125) 4.127 3.836 ( -0.371 0.371 2.841) 2.889 4.002 ( -1.747 1.747 8.673) 9.018 4.043 ( -3.532 3.532 -0.150) 4.998 4.197 ( -0.189 0.189 3.720) 3.730 4.250 ( -1.225 1.225 5.517) 5.783 4.497 ( 4.072 -4.072 -6.513) 8.693 4.652 ( 3.825 -3.825 -2.926) 6.150 4.725 ( 3.294 -3.294 -4.124) 6.222 4.728 ( -1.639 1.639 -2.344) 3.297 4.890 ( -1.274 1.274 -1.203) 2.167 4.953 ( -1.233 1.233 -2.362) 2.936 5.012 ( 1.709 -1.709 -0.725) 2.523 5.060 ( 1.292 -1.292 0.913) 2.043 5.148 ( 2.090 -2.090 -0.978) 3.114 5.221 ( -0.611 0.611 -1.670) 1.880 5.309 ( -0.157 0.157 0.330) 0.398 5.445 ( -4.895 4.895 -1.307) 7.045 ======================= Grid point 92 (29/59) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 16.835 -5.910 0.000) 17.842 0.909 ( 18.789 -6.432 0.000) 19.860 1.554 ( 27.229 -9.551 0.000) 28.856 1.940 ( -5.217 3.657 -0.000) 6.371 2.052 ( -2.203 2.013 -0.000) 2.984 2.195 ( -8.416 -1.971 -0.000) 8.643 2.270 ( 0.240 -2.160 0.000) 2.173 2.308 ( -4.982 7.259 -0.000) 8.804 2.545 ( -3.710 -4.075 0.000) 5.511 2.566 ( -1.322 0.070 -0.000) 1.324 2.589 ( 0.157 1.040 -0.000) 1.052 2.645 ( -2.116 -1.889 -0.000) 2.836 2.744 ( 0.444 1.958 -0.000) 2.008 2.838 ( -3.341 -2.190 -0.000) 3.994 2.958 ( -1.194 -0.672 -0.000) 1.370 3.131 ( 2.333 1.203 0.000) 2.624 3.187 ( 2.661 3.164 -0.000) 4.134 3.236 ( 1.554 0.636 0.000) 1.679 3.398 ( 4.951 -2.720 0.000) 5.649 3.440 ( -1.687 -1.756 0.000) 2.436 3.506 ( -2.635 1.178 -0.000) 2.886 3.637 ( 2.380 2.765 -0.000) 3.648 3.739 ( -3.494 6.721 -0.000) 7.575 3.805 ( 3.213 0.311 0.000) 3.228 3.926 ( 0.671 1.655 -0.000) 1.786 3.991 ( -2.494 2.753 -0.000) 3.715 4.115 ( -2.322 0.943 -0.000) 2.506 4.185 ( -1.175 -3.032 0.000) 3.251 4.288 ( -0.403 0.323 -0.000) 0.517 4.310 ( -0.303 -0.113 -0.000) 0.323 4.355 ( -2.287 1.271 -0.000) 2.616 4.526 ( -0.082 0.921 -0.000) 0.925 4.536 ( 0.284 -3.154 0.000) 3.167 4.711 ( -1.095 -1.973 0.000) 2.256 4.822 ( -0.489 -3.624 0.000) 3.657 4.912 ( 4.309 -0.241 0.000) 4.315 4.982 ( -1.957 0.891 -0.000) 2.150 5.064 ( 2.356 0.708 0.000) 2.460 5.087 ( 2.380 -0.630 0.000) 2.462 5.156 ( -1.991 -2.741 0.000) 3.388 5.278 ( -1.981 -1.370 -0.000) 2.408 5.534 ( -1.969 4.011 -0.000) 4.468 ======================= Grid point 93 (30/59) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 16.694 -0.000 6.968) 18.090 0.947 ( 17.975 -0.000 10.868) 21.005 1.550 ( 26.749 -0.000 9.338) 28.332 1.960 ( -4.931 0.000 -1.045) 5.040 2.031 ( -4.355 0.000 -5.022) 6.647 2.174 ( -4.196 0.000 1.203) 4.365 2.271 ( -1.677 0.000 2.245) 2.802 2.363 ( -4.374 0.000 -5.127) 6.739 2.495 ( -3.217 0.000 1.314) 3.475 2.531 ( -3.874 0.000 -3.017) 4.910 2.625 ( -1.375 0.000 2.031) 2.453 2.642 ( 0.076 -0.000 0.933) 0.937 2.765 ( 6.403 -0.000 -0.873) 6.462 2.809 ( -6.466 0.000 -0.328) 6.474 2.935 ( -2.263 0.000 -2.064) 3.063 3.129 ( 2.514 -0.000 -0.694) 2.608 3.191 ( 1.855 -0.000 -2.314) 2.966 3.260 ( -2.677 0.000 0.437) 2.713 3.366 ( 4.919 -0.000 -0.414) 4.936 3.430 ( 2.246 -0.000 0.009) 2.246 3.538 ( -1.551 0.000 3.718) 4.029 3.658 ( 4.627 -0.000 -0.478) 4.652 3.781 ( -6.177 0.000 0.075) 6.177 3.838 ( 3.616 -0.000 -0.041) 3.616 3.887 ( -0.562 0.000 -4.585) 4.619 3.956 ( -2.386 0.000 -6.487) 6.912 4.056 ( -0.183 -0.000 -5.822) 5.825 4.203 ( -2.314 0.000 -4.580) 5.131 4.253 ( -0.847 0.000 3.333) 3.439 4.336 ( 0.052 0.000 4.970) 4.970 4.370 ( -1.633 0.000 -0.986) 1.907 4.530 ( 0.693 -0.000 3.144) 3.219 4.561 ( 0.775 -0.000 1.496) 1.685 4.683 ( -0.763 0.000 0.302) 0.821 4.783 ( 0.723 -0.000 -1.494) 1.660 4.917 ( 1.724 -0.000 0.028) 1.724 4.983 ( -0.996 0.000 -0.329) 1.049 5.082 ( 1.684 -0.000 0.814) 1.870 5.093 ( 4.284 -0.000 0.588) 4.325 5.172 ( -3.884 0.000 5.274) 6.550 5.276 ( -1.485 0.000 1.006) 1.794 5.586 ( -4.350 0.000 2.861) 5.207 ======================= Grid point 98 (31/59) ======================= q-point: (-0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( -0.424 -0.424 -4.228) 4.270 1.437 ( 0.424 0.424 -4.228) 4.270 1.749 ( -0.201 -0.201 -6.171) 6.177 1.749 ( 0.201 0.201 -6.171) 6.177 1.968 ( -5.239 -5.239 5.703) 9.350 1.968 ( 5.239 5.239 5.703) 9.350 2.417 ( -1.583 -1.583 4.091) 4.664 2.417 ( 1.583 1.583 4.091) 4.664 2.542 ( -3.719 -3.719 -4.975) 7.239 2.542 ( 3.719 3.719 -4.975) 7.239 2.796 ( -1.341 -1.341 -4.063) 4.484 2.796 ( 1.341 1.341 -4.063) 4.484 2.830 ( -1.239 -1.239 0.867) 1.955 2.830 ( 1.239 1.239 0.867) 1.955 2.944 ( -0.646 -0.646 -1.866) 2.078 2.944 ( 0.646 0.646 -1.866) 2.078 3.102 ( -1.800 -1.800 2.392) 3.493 3.102 ( 1.800 1.800 2.392) 3.493 3.297 ( -3.924 -3.924 4.027) 6.856 3.297 ( 3.924 3.924 4.027) 6.856 3.587 ( -0.788 -0.788 -2.376) 2.624 3.587 ( 0.788 0.788 -2.376) 2.624 3.710 ( -1.226 -1.226 0.247) 1.752 3.710 ( 1.226 1.226 0.247) 1.752 3.843 ( -0.191 -0.191 2.111) 2.129 3.843 ( 0.191 0.191 2.111) 2.129 3.978 ( -1.177 -1.177 5.511) 5.757 3.978 ( 1.177 1.177 5.511) 5.757 4.214 ( -1.600 -1.600 4.924) 5.420 4.214 ( 1.600 1.600 4.924) 5.420 4.625 ( -1.460 -1.460 -5.034) 5.441 4.625 ( 1.460 1.460 -5.034) 5.441 4.755 ( -1.198 -1.198 -2.334) 2.885 4.755 ( 1.198 1.198 -2.334) 2.885 4.892 ( -1.136 -1.136 -3.487) 3.839 4.892 ( 1.136 1.136 -3.487) 3.839 5.061 ( -2.295 -2.295 0.174) 3.250 5.061 ( 2.295 2.295 0.174) 3.250 5.196 ( -0.585 -0.585 -1.106) 1.382 5.196 ( 0.585 0.585 -1.106) 1.382 5.340 ( -0.945 -0.945 0.094) 1.340 5.340 ( 0.945 0.945 0.094) 1.340 ======================= Grid point 101 (32/59) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 14.452 -7.874 0.000) 16.458 1.254 ( 15.989 -8.004 0.000) 17.880 1.728 ( -6.614 6.331 -0.000) 9.156 1.950 ( -4.673 5.030 -0.000) 6.866 1.982 ( -1.284 1.294 -0.000) 1.823 2.046 ( 2.185 -1.014 0.000) 2.409 2.314 ( 3.908 -4.746 0.000) 6.147 2.336 ( 0.913 -6.673 0.000) 6.735 2.472 ( -6.566 -0.993 -0.000) 6.641 2.565 ( 0.257 -2.843 0.000) 2.854 2.603 ( -1.182 1.694 -0.000) 2.066 2.667 ( -3.383 -4.137 0.000) 5.344 2.715 ( 2.045 -2.552 0.000) 3.270 2.838 ( -0.197 0.237 -0.000) 0.308 2.996 ( 4.866 1.132 0.000) 4.996 3.066 ( -0.174 6.003 -0.000) 6.006 3.200 ( 1.224 1.604 -0.000) 2.018 3.286 ( 2.985 -0.866 0.000) 3.108 3.372 ( -6.034 7.098 -0.000) 9.316 3.421 ( -2.550 0.555 -0.000) 2.609 3.466 ( 2.407 0.510 0.000) 2.460 3.569 ( -3.275 1.025 -0.000) 3.432 3.723 ( 3.936 1.995 0.000) 4.412 3.834 ( -1.951 4.985 -0.000) 5.353 3.855 ( 5.063 2.552 0.000) 5.670 3.945 ( 2.237 3.729 -0.000) 4.349 4.100 ( -1.128 -1.532 0.000) 1.903 4.190 ( -1.890 2.147 -0.000) 2.860 4.255 ( -0.053 -0.768 0.000) 0.769 4.295 ( -1.719 -1.328 -0.000) 2.172 4.397 ( 0.829 -4.581 0.000) 4.656 4.511 ( -3.271 -2.270 -0.000) 3.982 4.619 ( 3.092 -3.831 0.000) 4.923 4.708 ( 1.244 0.439 0.000) 1.319 4.837 ( -3.770 -0.497 -0.000) 3.802 4.903 ( -3.962 1.428 -0.000) 4.212 4.976 ( 1.489 -2.003 0.000) 2.496 5.064 ( -2.200 -0.591 -0.000) 2.278 5.142 ( 3.251 -1.771 0.000) 3.702 5.199 ( 2.513 -0.953 0.000) 2.687 5.276 ( -0.891 -1.842 0.000) 2.047 5.437 ( -2.905 4.690 -0.000) 5.517 ======================= Grid point 102 (33/59) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 15.536 -3.808 4.680) 16.667 1.223 ( 16.750 -4.296 7.835) 18.985 1.785 ( -0.951 0.582 0.600) 1.266 1.885 ( -2.757 0.237 -3.800) 4.701 2.058 ( 7.062 0.122 0.175) 7.066 2.091 ( -7.153 2.396 2.144) 7.842 2.238 ( -0.908 -1.043 -1.351) 1.933 2.307 ( 0.315 -0.508 1.045) 1.204 2.450 ( -5.242 -1.403 0.496) 5.449 2.521 ( -1.683 -3.942 -0.267) 4.295 2.594 ( -1.427 -3.055 3.525) 4.878 2.659 ( -4.053 1.164 -0.489) 4.245 2.706 ( -1.175 -0.203 1.058) 1.594 2.851 ( 3.451 1.424 -0.715) 3.801 2.960 ( 4.651 -2.898 -1.840) 5.781 3.149 ( 0.831 4.112 -0.251) 4.202 3.189 ( 1.646 1.034 -3.697) 4.177 3.241 ( 0.055 -1.767 -1.774) 2.504 3.409 ( 0.220 2.400 -1.104) 2.651 3.460 ( 2.470 0.386 0.225) 2.510 3.526 ( -0.596 0.741 4.951) 5.042 3.597 ( -5.701 5.195 -0.432) 7.725 3.741 ( 2.867 0.290 -0.588) 2.941 3.841 ( 2.094 3.454 -4.410) 5.980 3.914 ( 1.183 2.060 -2.336) 3.331 3.951 ( 0.597 -0.430 -4.139) 4.204 4.038 ( 0.353 1.641 -4.036) 4.371 4.163 ( -2.698 -0.694 -4.485) 5.280 4.250 ( -1.215 0.012 0.425) 1.287 4.326 ( -0.770 -1.055 0.280) 1.335 4.357 ( 0.957 1.458 5.310) 5.589 4.524 ( -1.112 -0.306 3.059) 3.269 4.590 ( 1.413 -2.865 3.092) 4.446 4.702 ( -0.056 -2.406 0.106) 2.409 4.802 ( -2.186 -3.597 0.066) 4.209 4.927 ( -2.052 0.689 -0.409) 2.203 4.962 ( -0.924 -0.456 -0.221) 1.054 5.085 ( -1.351 0.072 2.724) 3.042 5.140 ( 0.187 -1.691 4.426) 4.741 5.169 ( 4.217 -0.990 -0.933) 4.431 5.270 ( -0.166 0.015 0.468) 0.497 5.502 ( -4.183 3.253 0.887) 5.373 ======================= Grid point 103 (34/59) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 14.078 -0.000 8.461) 16.425 1.324 ( 14.142 -0.000 9.622) 17.105 1.784 ( -4.931 0.000 -0.650) 4.974 1.852 ( -5.124 0.000 -2.757) 5.819 2.035 ( 0.963 -0.000 -1.799) 2.041 2.122 ( 4.690 -0.000 1.861) 5.046 2.239 ( -4.027 0.000 1.978) 4.486 2.322 ( -2.246 0.000 -0.981) 2.451 2.435 ( -1.461 0.000 0.036) 1.462 2.523 ( -0.165 0.000 3.665) 3.668 2.634 ( -0.593 0.000 5.120) 5.154 2.658 ( 0.123 -0.000 -1.143) 1.149 2.718 ( -5.513 0.000 0.438) 5.530 2.832 ( 4.607 -0.000 -1.872) 4.973 2.923 ( 5.426 -0.000 -0.384) 5.439 3.111 ( 0.676 -0.000 -6.293) 6.329 3.148 ( -0.317 0.000 -3.560) 3.574 3.232 ( -1.382 0.000 -0.786) 1.590 3.411 ( 2.741 -0.000 0.642) 2.815 3.470 ( 2.713 -0.000 -1.215) 2.972 3.561 ( -2.697 0.000 2.143) 3.445 3.660 ( -4.701 0.000 0.382) 4.716 3.741 ( 2.310 -0.000 -1.290) 2.646 3.798 ( -2.250 0.000 -6.551) 6.927 3.813 ( -1.326 0.000 -3.161) 3.428 3.892 ( 4.633 -0.000 -5.363) 7.087 4.010 ( 2.492 -0.000 -3.282) 4.121 4.108 ( -1.265 0.000 -2.447) 2.755 4.257 ( -1.306 0.000 -0.533) 1.411 4.375 ( -2.094 0.000 6.147) 6.494 4.450 ( 2.716 -0.000 5.273) 5.932 4.580 ( -0.374 0.000 3.906) 3.924 4.619 ( 0.940 -0.000 3.531) 3.654 4.663 ( -1.551 0.000 -0.712) 1.706 4.773 ( -0.449 0.000 0.148) 0.472 4.899 ( -0.392 0.000 -2.653) 2.682 4.963 ( -2.402 0.000 0.397) 2.435 5.112 ( 0.514 -0.000 1.123) 1.235 5.121 ( 1.927 -0.000 -2.228) 2.946 5.232 ( 0.395 -0.000 4.182) 4.201 5.295 ( 0.525 -0.000 4.667) 4.697 5.535 ( -5.771 0.000 0.172) 5.774 ======================= Grid point 108 (35/59) ======================= q-point: ( 0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 7.830 -3.637 0.000) 8.634 1.407 ( -3.637 7.830 -0.000) 8.634 1.667 ( 9.821 -6.088 0.000) 11.555 1.667 ( -6.088 9.821 -0.000) 11.555 2.040 ( -2.213 -2.530 0.000) 3.361 2.040 ( -2.530 -2.213 0.000) 3.361 2.389 ( -1.911 -3.012 0.000) 3.567 2.389 ( -3.012 -1.911 0.000) 3.567 2.480 ( -1.296 -4.751 0.000) 4.924 2.480 ( -4.751 -1.296 0.000) 4.924 2.698 ( 0.496 -3.555 0.000) 3.590 2.698 ( -3.555 0.496 -0.000) 3.590 2.799 ( 4.497 -3.878 0.000) 5.938 2.799 ( -3.878 4.497 -0.000) 5.938 3.006 ( 6.924 2.192 0.000) 7.263 3.006 ( 2.192 6.924 0.000) 7.263 3.203 ( 5.890 0.287 0.000) 5.897 3.203 ( 0.287 5.890 -0.000) 5.897 3.366 ( -0.246 -1.247 0.000) 1.271 3.366 ( -1.247 -0.246 0.000) 1.271 3.508 ( 0.358 -1.220 0.000) 1.272 3.508 ( -1.220 0.358 0.000) 1.272 3.756 ( 3.929 0.589 0.000) 3.973 3.756 ( 0.589 3.929 -0.000) 3.973 3.912 ( 4.470 2.830 0.000) 5.291 3.912 ( 2.830 4.470 0.000) 5.291 4.126 ( 0.749 -0.883 0.000) 1.158 4.126 ( -0.883 0.749 0.000) 1.158 4.283 ( -1.965 -2.074 0.000) 2.857 4.283 ( -2.074 -1.965 0.000) 2.857 4.470 ( -2.008 -2.895 0.000) 3.524 4.470 ( -2.895 -2.008 0.000) 3.524 4.711 ( 1.706 0.213 0.000) 1.719 4.711 ( 0.213 1.706 0.000) 1.719 4.815 ( -0.187 -3.142 0.000) 3.147 4.815 ( -3.142 -0.187 0.000) 3.147 5.030 ( -1.507 -2.679 0.000) 3.074 5.030 ( -2.679 -1.507 0.000) 3.074 5.201 ( 2.409 0.372 0.000) 2.437 5.201 ( 0.372 2.409 -0.000) 2.437 5.335 ( 1.606 -2.178 0.000) 2.706 5.335 ( -2.178 1.606 0.000) 2.706 ======================= Grid point 110 (36/59) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 12.637 -5.125 2.484) 13.861 1.486 ( 9.849 -1.382 4.448) 10.895 1.664 ( -1.786 3.654 1.258) 4.257 1.828 ( -7.633 5.814 -2.373) 9.884 1.908 ( -3.618 1.717 -3.265) 5.167 2.098 ( -2.055 -1.695 5.464) 6.079 2.292 ( -2.822 -4.735 -1.863) 5.819 2.347 ( -2.020 -6.431 -2.928) 7.350 2.399 ( -4.986 -1.250 2.062) 5.539 2.522 ( -6.525 0.426 1.656) 6.745 2.619 ( 0.311 -6.519 0.325) 6.534 2.699 ( -3.809 -1.709 0.341) 4.188 2.746 ( 11.380 -4.551 3.923) 12.869 2.877 ( 4.180 3.002 0.318) 5.156 3.058 ( 4.570 5.041 -0.071) 6.805 3.088 ( 3.894 2.779 -1.218) 4.937 3.190 ( 0.737 2.441 -3.254) 4.135 3.278 ( -1.308 3.955 -2.714) 4.971 3.311 ( 1.775 1.201 -1.211) 2.462 3.426 ( -3.677 3.723 2.603) 5.844 3.489 ( 1.350 0.117 -0.024) 1.355 3.549 ( 0.032 1.206 1.405) 1.851 3.762 ( 2.385 1.476 -1.306) 3.094 3.793 ( -0.196 3.948 -2.632) 4.749 3.915 ( 3.524 0.656 -3.279) 4.858 3.953 ( 0.573 2.236 -3.484) 4.179 4.061 ( 3.502 -0.502 -3.440) 4.934 4.127 ( -1.608 2.552 -4.375) 5.314 4.214 ( -1.594 0.303 -1.387) 2.134 4.333 ( -0.059 0.196 2.497) 2.506 4.383 ( -0.098 -3.647 1.322) 3.881 4.506 ( -3.804 -1.904 4.798) 6.412 4.668 ( 1.967 -4.192 1.084) 4.756 4.759 ( 1.798 -2.984 1.586) 3.828 4.780 ( -3.676 -0.702 1.456) 4.015 4.862 ( -4.274 2.047 2.265) 5.253 4.972 ( -1.821 -3.433 -0.468) 3.914 5.050 ( -3.490 -1.170 4.990) 6.201 5.195 ( 3.083 -0.438 0.032) 3.114 5.228 ( 2.454 0.644 -0.468) 2.580 5.280 ( 1.247 -2.101 -0.367) 2.471 5.394 ( -3.699 3.834 0.617) 5.363 ======================= Grid point 111 (37/59) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 11.938 -2.008 5.168) 13.163 1.517 ( 9.185 -3.397 2.476) 10.101 1.702 ( -4.459 2.225 -0.733) 5.037 1.779 ( -3.410 1.682 -2.249) 4.417 1.967 ( -4.855 0.135 -1.146) 4.990 2.164 ( -3.574 0.626 5.817) 6.856 2.239 ( -4.669 0.728 -1.741) 5.036 2.260 ( 3.697 -1.868 0.564) 4.180 2.421 ( -5.244 -1.780 3.027) 6.311 2.511 ( -2.899 -2.338 0.553) 3.765 2.567 ( -6.922 -3.066 1.834) 7.789 2.672 ( -4.155 -1.077 -1.169) 4.449 2.781 ( 12.493 -1.993 6.605) 14.271 2.893 ( 5.320 0.479 -1.132) 5.460 3.029 ( 7.377 -0.133 -2.307) 7.731 3.139 ( 1.757 0.657 -6.726) 6.982 3.145 ( 1.517 0.606 -2.876) 3.308 3.222 ( 3.098 1.284 -2.507) 4.187 3.399 ( -1.746 4.577 1.138) 5.029 3.479 ( -0.155 2.590 -1.968) 3.257 3.522 ( -3.411 1.077 1.494) 3.876 3.571 ( -0.393 1.533 0.806) 1.776 3.752 ( 0.785 0.099 -1.912) 2.069 3.780 ( -0.736 0.948 -3.682) 3.872 3.836 ( 0.876 -1.647 -5.439) 5.750 3.912 ( -0.043 1.535 -5.207) 5.428 4.047 ( 3.890 1.796 -4.083) 5.918 4.096 ( 2.336 2.347 0.545) 3.356 4.231 ( -0.308 0.908 -1.158) 1.503 4.342 ( -0.750 2.006 2.634) 3.395 4.459 ( 1.256 1.612 6.145) 6.477 4.550 ( -3.825 -1.023 4.459) 5.963 4.639 ( -0.027 -3.101 2.307) 3.865 4.710 ( 0.707 -5.065 0.150) 5.116 4.783 ( -1.928 -2.214 1.925) 3.511 4.888 ( -3.104 -1.423 0.216) 3.422 4.927 ( -2.873 -1.227 -0.666) 3.195 5.103 ( -1.536 -0.204 2.350) 2.815 5.170 ( 2.731 -1.607 -2.030) 3.764 5.240 ( 1.228 0.361 1.377) 1.880 5.305 ( 1.787 1.034 6.048) 6.391 5.443 ( -4.523 2.584 -0.348) 5.221 ======================= Grid point 112 (38/59) ======================= q-point: (-0.12 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 3.586 -0.000 -0.299) 3.599 1.449 ( -0.777 0.000 -4.880) 4.941 1.744 ( -3.201 0.000 -1.565) 3.563 1.802 ( 6.062 -0.000 7.330) 9.512 1.934 ( -3.651 0.000 0.087) 3.652 2.238 ( -3.954 0.000 5.136) 6.482 2.255 ( 0.299 -0.000 0.763) 0.820 2.270 ( 3.066 -0.000 -0.122) 3.069 2.428 ( -1.767 0.000 1.183) 2.127 2.517 ( -3.579 0.000 1.578) 3.911 2.568 ( -6.535 0.000 0.964) 6.605 2.644 ( -5.280 0.000 -0.339) 5.291 2.830 ( 2.571 -0.000 -0.096) 2.573 2.876 ( 4.276 -0.000 -0.878) 4.365 3.017 ( -0.070 -0.000 -6.726) 6.727 3.050 ( 8.630 -0.000 -0.186) 8.632 3.066 ( 6.562 -0.000 -2.889) 7.170 3.212 ( 2.704 -0.000 -2.701) 3.822 3.448 ( -0.873 0.000 0.472) 0.992 3.471 ( -0.053 0.000 -0.459) 0.462 3.521 ( -3.135 0.000 0.141) 3.138 3.614 ( -1.759 0.000 0.387) 1.801 3.685 ( -0.857 0.000 -3.376) 3.483 3.757 ( 0.970 -0.000 -3.660) 3.787 3.799 ( 0.080 -0.000 1.933) 1.935 3.851 ( 0.368 -0.000 -3.572) 3.591 4.019 ( 3.654 -0.000 -1.652) 4.010 4.122 ( 5.042 -0.000 -0.868) 5.117 4.238 ( -0.921 0.000 0.570) 1.083 4.422 ( -2.095 0.000 3.998) 4.514 4.536 ( 1.785 -0.000 2.039) 2.710 4.597 ( -4.046 0.000 1.888) 4.465 4.643 ( -0.175 0.000 0.587) 0.613 4.662 ( -0.802 0.000 2.413) 2.543 4.790 ( -0.130 0.000 1.299) 1.306 4.852 ( -0.248 0.000 -1.672) 1.691 4.924 ( -4.484 0.000 1.034) 4.601 5.111 ( 2.073 -0.000 -2.473) 3.227 5.133 ( 0.485 -0.000 0.403) 0.631 5.247 ( -0.578 0.000 -0.068) 0.582 5.429 ( 0.272 -0.000 6.049) 6.055 5.451 ( -1.612 0.000 1.281) 2.059 ======================= Grid point 118 (39/59) ======================= q-point: ( 0.62 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 1.950 1.950 0.589) 2.820 1.596 ( -0.952 -0.952 -1.869) 2.303 1.644 ( 2.007 2.007 -3.390) 4.421 1.736 ( -0.224 -0.224 2.248) 2.270 1.932 ( 3.122 3.122 6.731) 8.049 2.115 ( -3.212 -3.212 2.473) 5.172 2.203 ( -3.372 -3.372 -1.223) 4.923 2.328 ( -1.447 -1.447 0.963) 2.262 2.352 ( -3.319 -3.319 3.082) 5.615 2.497 ( -3.883 -3.883 3.965) 6.774 2.578 ( -4.221 -4.221 -1.459) 6.145 2.629 ( -4.495 -4.495 -0.194) 6.360 2.918 ( 2.363 2.363 -1.003) 3.488 2.935 ( 4.625 4.625 0.211) 6.545 3.093 ( 1.185 1.185 -5.809) 6.046 3.125 ( 3.815 3.815 -1.682) 5.651 3.177 ( 4.666 4.666 2.155) 6.941 3.267 ( 4.265 4.265 -2.163) 6.408 3.308 ( 1.470 1.470 -3.501) 4.071 3.401 ( -0.498 -0.498 1.164) 1.360 3.530 ( -0.124 -0.124 3.606) 3.610 3.549 ( 0.774 0.774 -2.977) 3.172 3.754 ( 1.162 1.162 -2.536) 3.022 3.769 ( 0.124 0.124 -2.648) 2.653 3.858 ( -0.491 -0.491 -3.640) 3.705 3.888 ( 0.594 0.594 -5.728) 5.789 4.060 ( 3.355 3.355 -4.833) 6.773 4.103 ( 1.770 1.770 0.456) 2.544 4.224 ( 2.627 2.627 1.059) 3.863 4.315 ( 1.202 1.202 -2.243) 2.814 4.466 ( -0.168 -0.168 7.298) 7.302 4.518 ( -3.022 -3.022 3.809) 5.725 4.683 ( -2.044 -2.044 0.623) 2.958 4.734 ( -3.985 -3.985 3.356) 6.559 4.826 ( -0.839 -0.839 -0.386) 1.248 4.829 ( -3.145 -3.145 3.407) 5.603 4.931 ( -2.238 -2.238 -0.686) 3.238 5.088 ( -1.699 -1.699 3.978) 4.647 5.203 ( 0.669 0.669 -1.728) 1.970 5.261 ( -0.083 -0.083 -1.415) 1.420 5.314 ( 2.126 2.126 6.259) 6.944 5.373 ( 0.148 0.148 0.117) 0.240 ======================= Grid point 120 (40/59) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( -4.342 -3.694 -12.051) 13.331 1.436 ( -4.478 -2.305 -7.527) 9.056 1.753 ( 5.175 0.872 4.611) 6.986 1.815 ( 1.656 4.963 6.339) 8.219 2.008 ( 6.098 -4.791 3.236) 8.403 2.151 ( -5.528 3.385 3.451) 7.343 2.215 ( -1.225 0.794 4.946) 5.157 2.324 ( 2.543 -0.422 1.173) 2.832 2.392 ( -4.819 0.470 3.026) 5.710 2.489 ( -2.726 -4.216 1.933) 5.380 2.518 ( -4.388 -3.465 2.802) 6.254 2.581 ( -5.258 -1.621 -0.237) 5.507 2.829 ( -3.312 -2.462 -11.388) 12.113 2.908 ( 0.405 -0.013 -6.338) 6.351 3.041 ( 5.473 2.857 -4.763) 7.797 3.154 ( 6.176 -0.004 -1.027) 6.261 3.213 ( 8.220 1.789 1.492) 8.544 3.256 ( 7.408 0.119 -1.357) 7.532 3.381 ( -2.331 5.012 0.105) 5.528 3.429 ( -2.790 2.640 -0.456) 3.869 3.506 ( -1.113 -1.495 -0.429) 1.912 3.584 ( -0.662 0.761 3.230) 3.384 3.698 ( -0.230 -1.506 -3.705) 4.006 3.744 ( -0.161 1.248 -1.673) 2.093 3.817 ( 1.348 -0.564 -1.891) 2.390 3.844 ( -1.210 0.139 -2.401) 2.692 4.064 ( 5.126 1.991 -0.774) 5.553 4.158 ( 2.249 4.943 1.141) 5.549 4.246 ( 5.153 -0.313 -0.571) 5.194 4.357 ( -0.913 5.318 1.124) 5.511 4.523 ( -2.184 -0.445 1.513) 2.694 4.555 ( -0.423 1.143 2.871) 3.119 4.650 ( -1.367 -3.548 1.148) 3.971 4.725 ( -1.819 -5.621 3.033) 6.641 4.767 ( -3.487 -3.851 -0.066) 5.196 4.845 ( -6.512 -0.638 1.559) 6.726 4.899 ( 1.224 -1.902 0.058) 2.263 5.107 ( -0.365 0.682 0.457) 0.898 5.171 ( 1.692 -1.152 -2.218) 3.018 5.236 ( -1.099 -0.324 -0.731) 1.359 5.378 ( -2.061 1.147 -1.136) 2.618 5.472 ( 3.351 2.281 10.189) 10.966 ======================= Grid point 121 (41/59) ======================= q-point: (-0.12 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -6.874 0.000 -14.023) 15.617 1.270 ( -10.730 0.000 -12.292) 16.317 1.831 ( 4.459 -0.000 4.861) 6.596 1.932 ( 1.479 -0.000 0.671) 1.624 1.998 ( 4.990 -0.000 5.276) 7.261 2.223 ( -1.809 0.000 -0.289) 1.832 2.293 ( -0.036 0.000 3.706) 3.706 2.312 ( 4.375 -0.000 -1.565) 4.647 2.411 ( -0.791 0.000 0.045) 0.792 2.495 ( -4.063 0.000 1.668) 4.392 2.537 ( -4.185 0.000 2.006) 4.641 2.587 ( -4.575 0.000 2.983) 5.461 2.644 ( -6.362 0.000 -6.803) 9.314 2.823 ( -3.616 0.000 -4.240) 5.572 3.000 ( 7.704 -0.000 -4.014) 8.687 3.149 ( 6.435 -0.000 1.425) 6.591 3.212 ( 5.162 -0.000 -3.483) 6.227 3.292 ( 8.478 -0.000 3.948) 9.352 3.388 ( -4.114 0.000 -2.329) 4.727 3.428 ( -2.122 0.000 -2.106) 2.990 3.514 ( -3.839 0.000 2.510) 4.587 3.625 ( 1.149 -0.000 1.870) 2.195 3.668 ( 0.955 -0.000 0.049) 0.956 3.724 ( -0.193 0.000 -1.930) 1.940 3.806 ( 0.247 -0.000 -1.465) 1.486 3.824 ( -2.814 0.000 2.208) 3.577 4.076 ( 7.075 -0.000 -0.101) 7.076 4.207 ( 9.034 -0.000 -1.056) 9.095 4.249 ( -0.162 0.000 2.218) 2.224 4.418 ( -2.352 0.000 -0.001) 2.352 4.541 ( -2.751 0.000 -0.423) 2.783 4.563 ( -0.440 0.000 -1.671) 1.728 4.654 ( -0.839 0.000 1.419) 1.648 4.666 ( -0.604 0.000 -0.269) 0.661 4.738 ( -4.706 0.000 -1.065) 4.825 4.868 ( -6.548 0.000 1.890) 6.815 4.893 ( 2.568 -0.000 1.703) 3.081 5.108 ( 1.886 -0.000 -1.925) 2.695 5.139 ( 0.240 -0.000 -0.367) 0.438 5.231 ( -1.726 0.000 0.127) 1.731 5.365 ( -1.976 0.000 -1.853) 2.709 5.626 ( 5.204 -0.000 8.810) 10.232 ======================= Grid point 128 (42/59) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -3.720 -3.720 -15.534) 16.401 1.186 ( -6.947 -6.947 -13.900) 17.022 1.858 ( 0.216 0.216 -1.561) 1.591 1.938 ( 4.782 4.782 5.734) 8.867 2.053 ( -1.727 -1.727 1.793) 3.030 2.232 ( 3.188 3.188 6.837) 8.190 2.263 ( -0.075 -0.075 -0.824) 0.831 2.357 ( 3.238 3.238 0.213) 4.584 2.397 ( -1.067 -1.067 3.319) 3.646 2.473 ( -2.112 -2.112 1.547) 3.363 2.487 ( -3.848 -3.848 -4.446) 7.028 2.574 ( -2.471 -2.471 5.324) 6.369 2.588 ( -3.427 -3.427 -3.071) 5.738 2.794 ( -2.376 -2.376 -5.864) 6.759 3.069 ( 5.114 5.114 -4.242) 8.385 3.212 ( 2.180 2.180 -1.082) 3.268 3.244 ( 3.706 3.706 -1.165) 5.369 3.331 ( -1.706 -1.706 -1.047) 2.630 3.373 ( 1.608 1.608 -1.409) 2.675 3.403 ( 2.124 2.124 -0.765) 3.099 3.482 ( -3.796 -3.796 1.388) 5.545 3.636 ( 1.220 1.220 2.963) 3.429 3.675 ( 1.106 1.106 -0.463) 1.631 3.719 ( -0.116 -0.116 -2.269) 2.275 3.801 ( -2.257 -2.257 1.937) 3.734 3.805 ( -0.605 -0.605 -1.831) 2.021 4.155 ( 5.606 5.606 1.035) 7.996 4.210 ( 2.602 2.602 3.220) 4.890 4.326 ( 3.850 3.850 -0.495) 5.468 4.361 ( 2.683 2.683 -0.599) 3.841 4.492 ( -1.679 -1.679 -0.885) 2.534 4.563 ( 0.408 0.408 -2.321) 2.392 4.644 ( -1.417 -1.417 0.435) 2.050 4.690 ( -3.758 -3.758 -1.213) 5.451 4.753 ( -4.120 -4.120 2.707) 6.425 4.766 ( -4.449 -4.449 1.469) 6.461 4.923 ( 0.199 0.199 1.012) 1.050 5.113 ( 1.380 1.380 -0.674) 2.065 5.153 ( -0.015 -0.015 -2.004) 2.004 5.211 ( -1.488 -1.488 0.413) 2.145 5.349 ( -0.005 -0.005 -1.107) 1.107 5.663 ( 3.262 3.262 10.060) 11.068 ======================= Grid point 129 (43/59) ======================= q-point: (-0.12 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -5.381 0.000 -17.354) 18.169 0.915 ( -10.288 0.000 -16.563) 19.498 1.665 ( -5.761 0.000 -24.751) 25.413 2.049 ( 4.160 -0.000 4.598) 6.201 2.082 ( 0.039 0.000 3.560) 3.560 2.162 ( 3.664 -0.000 -7.174) 8.055 2.360 ( 1.937 -0.000 4.477) 4.878 2.386 ( -0.196 0.000 4.831) 4.835 2.428 ( 1.862 -0.000 1.469) 2.371 2.441 ( -1.721 0.000 3.424) 3.832 2.520 ( -2.125 0.000 4.380) 4.868 2.616 ( -0.076 0.000 3.044) 3.045 2.636 ( -1.326 0.000 5.782) 5.932 2.732 ( -5.715 0.000 1.827) 6.000 3.043 ( 6.800 -0.000 -4.540) 8.177 3.197 ( 1.702 -0.000 -3.081) 3.520 3.241 ( 1.116 -0.000 -3.765) 3.927 3.318 ( -0.389 0.000 1.496) 1.546 3.357 ( 0.131 -0.000 -1.737) 1.742 3.405 ( 2.412 -0.000 -1.695) 2.948 3.464 ( -6.556 0.000 1.711) 6.775 3.635 ( -0.412 0.000 -5.578) 5.593 3.694 ( 1.240 -0.000 2.384) 2.687 3.709 ( -0.668 0.000 1.589) 1.724 3.784 ( -1.038 0.000 -0.029) 1.038 3.846 ( -2.230 0.000 6.589) 6.956 4.207 ( 10.360 -0.000 0.288) 10.364 4.299 ( 0.999 -0.000 3.681) 3.814 4.315 ( 8.101 -0.000 -2.320) 8.427 4.373 ( -1.123 0.000 -2.113) 2.393 4.465 ( -5.477 0.000 -2.150) 5.884 4.515 ( -0.975 0.000 -4.544) 4.648 4.626 ( 0.508 -0.000 -2.188) 2.246 4.671 ( -0.416 0.000 1.161) 1.233 4.689 ( -1.533 0.000 0.458) 1.600 4.788 ( -8.870 0.000 2.019) 9.096 4.934 ( 0.612 -0.000 0.876) 1.069 5.110 ( 1.988 -0.000 -1.648) 2.582 5.127 ( -0.024 -0.000 -1.366) 1.366 5.210 ( -1.751 0.000 0.524) 1.828 5.341 ( 0.100 -0.000 -0.085) 0.131 5.816 ( 5.704 -0.000 7.565) 9.475 ======================= Grid point 137 (44/59) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -0.000 -0.000 -19.870) 19.870 0.573 ( -0.000 -0.000 -19.870) 19.870 1.156 ( -0.000 -0.000 -38.496) 38.496 2.126 ( 0.000 0.000 3.034) 3.034 2.126 ( 0.000 0.000 3.034) 3.034 2.128 ( -0.000 -0.000 -2.074) 2.074 2.454 ( 0.000 0.000 5.374) 5.374 2.454 ( 0.000 0.000 5.374) 5.374 2.470 ( -0.000 -0.000 -0.336) 0.336 2.484 ( 0.000 0.000 4.328) 4.328 2.536 ( 0.000 0.000 0.186) 0.186 2.708 ( 0.000 0.000 6.838) 6.838 2.717 ( 0.000 0.000 6.031) 6.031 2.717 ( 0.000 0.000 6.031) 6.031 3.055 ( -0.000 -0.000 -3.181) 3.181 3.144 ( -0.000 -0.000 -5.676) 5.676 3.144 ( -0.000 -0.000 -5.676) 5.676 3.340 ( -0.000 -0.000 -0.524) 0.524 3.340 ( -0.000 -0.000 -0.524) 0.524 3.378 ( -0.000 -0.000 -5.643) 5.643 3.445 ( 0.000 0.000 3.497) 3.497 3.517 ( -0.000 -0.000 -8.184) 8.184 3.741 ( 0.000 0.000 3.558) 3.558 3.741 ( 0.000 0.000 3.558) 3.558 3.787 ( 0.000 0.000 2.195) 2.195 3.940 ( 0.000 0.000 8.400) 8.400 4.293 ( -0.000 -0.000 -5.652) 5.652 4.293 ( -0.000 -0.000 -5.652) 5.652 4.337 ( -0.000 -0.000 -2.787) 2.787 4.382 ( 0.000 0.000 3.264) 3.264 4.382 ( 0.000 0.000 3.264) 3.264 4.414 ( -0.000 -0.000 -7.418) 7.418 4.673 ( 0.000 0.000 0.614) 0.614 4.686 ( 0.000 0.000 0.666) 0.666 4.687 ( 0.000 0.000 0.416) 0.416 4.687 ( 0.000 0.000 0.416) 0.416 4.943 ( 0.000 0.000 0.359) 0.359 5.108 ( -0.000 -0.000 -1.284) 1.284 5.108 ( -0.000 -0.000 -1.284) 1.284 5.198 ( -0.000 -0.000 -0.455) 0.455 5.351 ( 0.000 0.000 1.041) 1.041 5.970 ( 0.000 0.000 6.589) 6.589 ======================= Grid point 156 (45/59) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( -1.378 -1.378 0.000) 1.949 1.544 ( 1.378 1.378 0.000) 1.949 1.788 ( -4.686 -4.686 0.000) 6.628 1.788 ( 4.686 4.686 -0.000) 6.628 1.932 ( -2.382 -2.382 0.000) 3.369 1.932 ( 2.382 2.382 0.000) 3.369 2.315 ( -2.825 -2.825 0.000) 3.996 2.315 ( 2.825 2.825 0.000) 3.996 2.666 ( -1.709 -1.709 0.000) 2.416 2.666 ( 1.709 1.709 0.000) 2.416 2.776 ( -1.662 -1.662 0.000) 2.351 2.776 ( 1.662 1.662 0.000) 2.351 2.888 ( -0.942 -0.942 0.000) 1.332 2.888 ( 0.942 0.942 0.000) 1.332 2.935 ( -0.799 -0.799 -0.000) 1.129 2.935 ( 0.799 0.799 -0.000) 1.129 3.118 ( -1.628 -1.628 0.000) 2.302 3.118 ( 1.628 1.628 0.000) 2.302 3.209 ( -3.643 -3.643 0.000) 5.151 3.209 ( 3.643 3.643 0.000) 5.151 3.607 ( -1.707 -1.707 0.000) 2.413 3.607 ( 1.707 1.707 0.000) 2.413 3.733 ( -1.230 -1.230 0.000) 1.739 3.733 ( 1.230 1.230 -0.000) 1.739 3.755 ( -1.288 -1.288 0.000) 1.822 3.755 ( 1.288 1.288 0.000) 1.822 3.924 ( -4.368 -4.368 0.000) 6.177 3.924 ( 4.368 4.368 0.000) 6.177 4.137 ( -0.059 -0.059 0.000) 0.084 4.137 ( 0.059 0.059 0.000) 0.084 4.696 ( -2.229 -2.229 0.000) 3.152 4.696 ( 2.229 2.229 0.000) 3.152 4.789 ( -0.502 -0.502 0.000) 0.711 4.789 ( 0.502 0.502 0.000) 0.711 4.991 ( -0.099 -0.099 0.000) 0.139 4.991 ( 0.099 0.099 0.000) 0.139 5.022 ( -1.207 -1.207 0.000) 1.707 5.022 ( 1.207 1.207 -0.000) 1.707 5.214 ( -1.651 -1.651 0.000) 2.334 5.214 ( 1.651 1.651 0.000) 2.334 5.340 ( -1.144 -1.144 0.000) 1.618 5.340 ( 1.144 1.144 0.000) 1.618 ======================= Grid point 163 (46/59) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 17.031 -0.000 0.000) 17.031 1.131 ( 18.833 -0.000 0.000) 18.833 1.770 ( 7.576 -0.000 0.000) 7.576 1.933 ( -0.906 0.000 -0.000) 0.906 2.038 ( -9.342 0.000 -0.000) 9.342 2.089 ( 7.421 -0.000 0.000) 7.421 2.250 ( -1.614 0.000 -0.000) 1.614 2.370 ( -2.683 0.000 -0.000) 2.683 2.377 ( -5.475 0.000 -0.000) 5.475 2.492 ( -5.662 0.000 -0.000) 5.662 2.535 ( -3.517 0.000 -0.000) 3.517 2.669 ( -0.372 0.000 -0.000) 0.372 2.704 ( -6.096 0.000 -0.000) 6.096 2.901 ( 10.995 -0.000 0.000) 10.995 2.922 ( -0.755 0.000 -0.000) 0.755 3.190 ( 4.147 -0.000 0.000) 4.147 3.213 ( -1.612 0.000 -0.000) 1.612 3.245 ( 0.195 -0.000 0.000) 0.195 3.454 ( 0.499 -0.000 0.000) 0.499 3.455 ( 3.544 -0.000 0.000) 3.544 3.470 ( 1.303 -0.000 0.000) 1.303 3.654 ( -8.369 0.000 -0.000) 8.369 3.741 ( 5.509 -0.000 0.000) 5.509 3.914 ( 5.279 -0.000 0.000) 5.279 3.957 ( -2.055 0.000 -0.000) 2.055 3.966 ( 2.916 -0.000 0.000) 2.916 4.103 ( -2.891 0.000 -0.000) 2.891 4.149 ( -1.188 0.000 -0.000) 1.188 4.268 ( -1.089 0.000 -0.000) 1.089 4.269 ( -1.152 0.000 -0.000) 1.152 4.350 ( -2.446 0.000 -0.000) 2.446 4.513 ( -0.528 0.000 -0.000) 0.528 4.554 ( 1.686 -0.000 0.000) 1.686 4.675 ( -0.042 0.000 -0.000) 0.042 4.771 ( -1.938 0.000 -0.000) 1.938 4.949 ( -3.821 0.000 -0.000) 3.821 4.974 ( 2.181 -0.000 0.000) 2.181 5.023 ( -7.330 0.000 -0.000) 7.330 5.105 ( 3.920 -0.000 0.000) 3.920 5.169 ( 4.575 -0.000 0.000) 4.575 5.268 ( 0.295 -0.000 0.000) 0.295 5.518 ( -3.984 0.000 -0.000) 3.984 ======================= Grid point 171 (47/59) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 15.126 -3.000 0.000) 15.421 1.403 ( 16.323 -3.219 0.000) 16.637 1.741 ( -3.548 5.830 -0.000) 6.825 1.914 ( -2.289 -2.059 -0.000) 3.078 1.929 ( -8.184 -0.563 -0.000) 8.203 2.058 ( -5.295 6.767 -0.000) 8.592 2.251 ( -3.578 -4.689 0.000) 5.898 2.298 ( -4.168 -1.868 -0.000) 4.568 2.357 ( -3.381 -0.946 -0.000) 3.511 2.501 ( -5.322 -6.289 0.000) 8.238 2.548 ( -6.208 -0.168 -0.000) 6.211 2.641 ( 15.773 -3.739 0.000) 16.210 2.691 ( -3.481 -0.576 -0.000) 3.528 2.925 ( 6.662 3.110 0.000) 7.352 3.086 ( 10.079 -2.392 0.000) 10.359 3.147 ( 0.349 5.720 -0.000) 5.731 3.239 ( 1.350 0.616 0.000) 1.484 3.278 ( 1.815 -2.585 0.000) 3.159 3.379 ( -4.093 4.339 -0.000) 5.965 3.469 ( -0.934 5.572 -0.000) 5.650 3.518 ( 2.907 0.794 0.000) 3.014 3.543 ( -0.893 0.856 -0.000) 1.237 3.796 ( 2.725 1.178 0.000) 2.969 3.891 ( -1.442 5.402 -0.000) 5.591 3.954 ( 3.510 0.587 0.000) 3.559 4.010 ( 1.459 1.075 0.000) 1.813 4.067 ( -0.405 -0.582 0.000) 0.709 4.141 ( -1.818 -2.485 0.000) 3.079 4.241 ( -1.660 -0.184 -0.000) 1.670 4.289 ( -1.301 3.020 -0.000) 3.288 4.340 ( 1.458 -5.068 0.000) 5.274 4.480 ( -1.393 2.277 -0.000) 2.669 4.603 ( 2.338 -3.325 0.000) 4.065 4.700 ( 0.260 -2.757 0.000) 2.769 4.772 ( -2.434 -1.975 -0.000) 3.135 4.866 ( -4.743 2.190 -0.000) 5.224 4.932 ( -4.658 -1.872 -0.000) 5.020 4.985 ( -4.386 -2.170 -0.000) 4.893 5.184 ( 5.399 -0.879 0.000) 5.470 5.231 ( 3.526 -0.931 0.000) 3.647 5.269 ( 0.324 0.351 -0.000) 0.478 5.437 ( -4.495 2.742 -0.000) 5.265 ======================= Grid point 172 (48/59) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 14.886 -0.000 3.598) 15.315 1.422 ( 15.791 -0.000 5.556) 16.740 1.760 ( -3.721 0.000 -4.159) 5.581 1.828 ( -4.119 0.000 -3.150) 5.185 1.987 ( -7.035 0.000 2.381) 7.427 2.106 ( -4.806 0.000 -0.346) 4.818 2.216 ( -0.585 0.000 1.766) 1.860 2.310 ( -4.243 0.000 -1.220) 4.415 2.349 ( -5.067 0.000 1.487) 5.281 2.458 ( -3.455 0.000 3.158) 4.681 2.540 ( -7.175 0.000 -0.662) 7.205 2.656 ( 8.566 -0.000 3.837) 9.386 2.693 ( 1.897 -0.000 1.769) 2.594 2.932 ( 5.746 -0.000 -2.503) 6.268 3.048 ( 10.243 -0.000 -1.474) 10.348 3.204 ( 0.289 -0.000 -2.096) 2.116 3.215 ( 2.758 -0.000 -2.868) 3.979 3.235 ( 2.408 -0.000 -0.988) 2.603 3.418 ( -2.733 0.000 0.669) 2.814 3.484 ( 1.303 -0.000 0.063) 1.304 3.548 ( -1.416 0.000 -0.688) 1.574 3.572 ( -0.607 0.000 2.667) 2.735 3.781 ( 2.232 -0.000 -2.373) 3.257 3.862 ( -1.001 0.000 -6.967) 7.039 3.914 ( -0.363 0.000 -6.348) 6.358 3.993 ( 1.235 -0.000 -3.302) 3.525 4.086 ( 3.724 -0.000 1.528) 4.025 4.119 ( -2.532 0.000 -2.333) 3.443 4.251 ( 0.810 -0.000 0.911) 1.219 4.285 ( -0.747 0.000 1.020) 1.264 4.372 ( -0.674 0.000 7.335) 7.366 4.517 ( -1.273 0.000 2.244) 2.579 4.591 ( 1.285 -0.000 1.102) 1.693 4.677 ( 0.570 -0.000 -0.514) 0.768 4.745 ( -2.417 0.000 0.405) 2.450 4.880 ( -4.875 0.000 -0.381) 4.890 4.926 ( -3.566 0.000 -0.111) 3.568 5.027 ( -4.323 0.000 7.158) 8.363 5.176 ( 4.976 -0.000 -0.315) 4.986 5.223 ( 3.509 -0.000 0.335) 3.525 5.274 ( 0.299 -0.000 0.443) 0.535 5.460 ( -4.740 0.000 0.345) 4.752 ======================= Grid point 178 (49/59) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 8.549 -0.147 0.000) 8.550 1.496 ( -0.147 8.549 -0.000) 8.550 1.733 ( 9.131 -3.808 0.000) 9.893 1.733 ( -3.808 9.131 -0.000) 9.893 1.953 ( -3.357 -3.765 0.000) 5.045 1.953 ( -3.765 -3.357 0.000) 5.045 2.260 ( -5.363 -5.554 0.000) 7.721 2.260 ( -5.554 -5.363 0.000) 7.721 2.396 ( -2.369 -4.636 0.000) 5.206 2.396 ( -4.636 -2.369 0.000) 5.206 2.614 ( -1.418 -6.813 0.000) 6.959 2.614 ( -6.813 -1.418 -0.000) 6.959 2.908 ( 12.727 0.546 0.000) 12.739 2.908 ( 0.546 12.727 -0.000) 12.739 3.132 ( 5.950 2.437 0.000) 6.430 3.132 ( 2.437 5.950 0.000) 6.430 3.268 ( 1.965 0.909 0.000) 2.165 3.268 ( 0.909 1.965 0.000) 2.165 3.359 ( 4.311 -3.207 0.000) 5.374 3.359 ( -3.207 4.311 -0.000) 5.374 3.536 ( 2.047 2.005 0.000) 2.865 3.536 ( 2.005 2.047 0.000) 2.865 3.815 ( 3.261 0.459 0.000) 3.293 3.815 ( 0.459 3.261 -0.000) 3.293 3.992 ( 1.675 0.998 0.000) 1.950 3.992 ( 0.998 1.675 0.000) 1.950 4.115 ( 0.216 -2.599 0.000) 2.608 4.115 ( -2.599 0.216 0.000) 2.608 4.241 ( 0.119 -0.003 0.000) 0.119 4.241 ( -0.003 0.119 0.000) 0.119 4.424 ( 0.269 -1.226 0.000) 1.255 4.424 ( -1.226 0.269 0.000) 1.255 4.694 ( 0.100 -5.476 0.000) 5.477 4.694 ( -5.476 0.100 -0.000) 5.477 4.780 ( 0.906 -1.372 0.000) 1.644 4.780 ( -1.372 0.906 0.000) 1.644 4.944 ( -3.410 -4.505 0.000) 5.650 4.944 ( -4.505 -3.410 0.000) 5.650 5.242 ( 1.828 1.032 0.000) 2.099 5.242 ( 1.032 1.828 0.000) 2.099 5.330 ( 1.747 -1.831 0.000) 2.531 5.330 ( -1.831 1.747 0.000) 2.531 ======================= Grid point 180 (50/59) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 11.457 -1.601 1.188) 11.629 1.616 ( 7.146 1.980 2.542) 7.839 1.686 ( -0.162 0.177 -4.145) 4.152 1.780 ( -2.665 1.483 -3.978) 5.013 1.910 ( -2.434 2.068 2.381) 3.984 2.014 ( -5.462 -0.545 5.326) 7.649 2.179 ( -5.709 -1.513 0.286) 5.913 2.244 ( -3.818 -2.876 2.933) 5.609 2.316 ( -3.462 -1.951 -0.178) 3.978 2.410 ( -6.724 -2.029 2.424) 7.430 2.507 ( -1.872 -6.491 -0.056) 6.755 2.601 ( -7.639 -0.812 -0.531) 7.701 2.921 ( 16.190 -0.341 2.294) 16.355 3.010 ( 7.184 3.459 -2.396) 8.326 3.168 ( 5.321 0.268 -3.824) 6.558 3.177 ( 2.553 3.980 0.792) 4.794 3.246 ( 1.331 2.928 -3.623) 4.845 3.304 ( 5.230 -2.584 0.469) 5.853 3.349 ( -1.812 3.538 1.061) 4.114 3.428 ( -4.318 4.313 0.910) 6.170 3.517 ( 1.285 0.606 -1.945) 2.408 3.596 ( 2.173 1.475 0.358) 2.651 3.798 ( 1.417 -0.094 -2.773) 3.115 3.840 ( -0.441 3.062 -4.278) 5.279 3.911 ( -0.890 -1.333 -6.040) 6.249 3.977 ( -0.803 0.300 -4.971) 5.044 4.098 ( -0.465 -0.517 0.805) 1.064 4.126 ( 0.790 0.240 1.314) 1.551 4.238 ( 2.560 2.127 0.735) 3.408 4.312 ( -0.877 0.215 2.901) 3.039 4.390 ( 3.334 -2.258 3.324) 5.222 4.474 ( -1.161 3.512 1.457) 3.975 4.620 ( -0.259 -3.760 0.261) 3.778 4.680 ( -5.484 -1.752 0.766) 5.808 4.739 ( -0.318 -3.077 -0.143) 3.097 4.826 ( -3.617 -0.767 0.350) 3.714 4.893 ( -2.614 -2.366 1.155) 3.710 4.974 ( -3.863 -0.736 8.259) 9.148 5.235 ( 2.410 0.427 -1.594) 2.921 5.271 ( 2.327 -0.319 -0.486) 2.399 5.278 ( 1.446 -0.546 0.778) 1.730 5.384 ( -3.448 2.038 0.829) 4.090 ======================= Grid point 181 (51/59) ======================= q-point: (-0.25 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 5.243 -0.000 -1.748) 5.527 1.535 ( -1.514 0.000 -9.308) 9.431 1.715 ( 1.969 -0.000 3.588) 4.093 1.780 ( 2.206 -0.000 1.698) 2.784 1.942 ( 3.667 -0.000 1.819) 4.094 2.077 ( -6.946 0.000 5.724) 9.001 2.218 ( -2.985 0.000 1.086) 3.176 2.273 ( -1.575 0.000 4.401) 4.675 2.326 ( -4.493 0.000 4.194) 6.146 2.426 ( -5.823 0.000 2.899) 6.505 2.465 ( -3.182 0.000 0.559) 3.231 2.582 ( -7.065 0.000 -1.010) 7.137 2.926 ( 7.381 -0.000 -3.740) 8.275 2.985 ( 6.875 -0.000 -3.404) 7.672 3.129 ( 6.221 -0.000 -2.881) 6.856 3.174 ( 3.325 -0.000 -2.864) 4.388 3.193 ( 6.371 -0.000 -3.261) 7.157 3.302 ( 5.685 -0.000 -0.840) 5.747 3.405 ( -2.005 0.000 2.355) 3.093 3.475 ( -4.089 0.000 -0.892) 4.185 3.508 ( 0.806 -0.000 -0.366) 0.885 3.572 ( -1.509 0.000 -2.464) 2.889 3.744 ( -0.055 -0.000 -4.799) 4.799 3.785 ( 0.656 -0.000 -2.949) 3.021 3.846 ( 1.228 -0.000 -3.221) 3.448 3.906 ( -2.605 0.000 -5.602) 6.178 4.077 ( 2.376 -0.000 -0.798) 2.507 4.189 ( 1.316 -0.000 2.622) 2.934 4.250 ( 4.418 -0.000 -1.694) 4.732 4.341 ( 0.556 -0.000 4.456) 4.491 4.462 ( -1.503 0.000 6.272) 6.449 4.546 ( 0.440 -0.000 3.598) 3.625 4.602 ( -1.259 0.000 0.569) 1.382 4.666 ( -0.188 0.000 -1.343) 1.356 4.713 ( -5.973 0.000 2.574) 6.504 4.823 ( -4.951 0.000 0.780) 5.012 4.886 ( -0.910 0.000 0.063) 0.912 5.075 ( -1.702 0.000 5.076) 5.354 5.202 ( 2.742 -0.000 -3.096) 4.135 5.249 ( -0.138 0.000 -1.163) 1.171 5.343 ( 2.242 -0.000 7.465) 7.794 5.405 ( -3.086 0.000 0.377) 3.109 ======================= Grid point 188 (52/59) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -1.332 -1.332 -8.013) 8.232 1.508 ( -2.721 -2.721 -11.050) 11.701 1.758 ( 2.759 2.759 3.060) 4.958 1.785 ( 5.182 5.182 4.411) 8.554 2.008 ( -4.545 -4.545 3.890) 7.513 2.027 ( 3.585 3.585 7.696) 9.216 2.148 ( 0.046 0.046 2.550) 2.551 2.259 ( -3.510 -3.510 5.831) 7.657 2.294 ( -1.396 -1.396 2.786) 3.415 2.393 ( -2.776 -2.776 3.709) 5.401 2.470 ( -3.402 -3.402 -0.440) 4.831 2.505 ( -4.412 -4.412 0.619) 6.270 2.970 ( 1.104 1.104 -9.984) 10.105 3.038 ( 2.406 2.406 -8.147) 8.830 3.168 ( 4.216 4.216 -3.346) 6.837 3.223 ( 2.965 2.965 -0.538) 4.228 3.289 ( 2.416 2.416 2.663) 4.332 3.351 ( 1.783 1.783 -2.211) 3.354 3.352 ( 1.873 1.873 1.652) 3.122 3.420 ( 1.988 1.988 1.150) 3.037 3.525 ( -0.430 -0.430 2.442) 2.516 3.546 ( -1.287 -1.287 -7.404) 7.624 3.766 ( 0.190 0.190 -5.165) 5.172 3.776 ( 0.385 0.385 -3.188) 3.234 3.855 ( -0.105 -0.105 -1.342) 1.350 3.877 ( -1.267 -1.267 -5.713) 5.987 4.131 ( 1.755 1.755 0.254) 2.495 4.138 ( 1.031 1.031 2.337) 2.755 4.311 ( 2.750 2.750 2.039) 4.392 4.339 ( 0.813 0.813 1.884) 2.207 4.484 ( 1.296 1.296 2.105) 2.791 4.512 ( 2.520 2.520 4.875) 6.039 4.615 ( -2.501 -2.501 0.253) 3.547 4.617 ( -4.086 -4.086 2.951) 6.489 4.732 ( -3.452 -3.452 1.153) 5.016 4.752 ( -4.278 -4.278 -1.359) 6.200 4.888 ( -0.874 -0.874 1.862) 2.235 5.062 ( 0.013 0.013 5.733) 5.733 5.223 ( 0.719 0.719 -2.688) 2.874 5.248 ( -0.689 -0.689 -2.523) 2.705 5.368 ( 1.437 1.437 8.120) 8.371 5.370 ( -0.297 -0.297 0.253) 0.491 ======================= Grid point 189 (53/59) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -2.792 0.000 -13.707) 13.988 1.332 ( -5.693 0.000 -13.131) 14.312 1.839 ( 5.887 -0.000 4.415) 7.359 1.907 ( 3.849 -0.000 5.878) 7.026 2.000 ( -3.473 0.000 1.264) 3.696 2.148 ( 5.482 -0.000 7.914) 9.627 2.235 ( -0.045 0.000 4.006) 4.006 2.310 ( -4.880 0.000 6.299) 7.968 2.335 ( -2.499 0.000 4.043) 4.753 2.420 ( -1.253 0.000 3.092) 3.337 2.461 ( -0.926 0.000 3.519) 3.639 2.495 ( -4.869 0.000 1.941) 5.242 2.766 ( -2.643 0.000 -18.488) 18.676 2.905 ( -0.325 -0.000 -10.785) 10.789 3.176 ( 7.999 -0.000 -3.970) 8.930 3.212 ( 4.389 -0.000 -0.209) 4.394 3.318 ( -0.059 0.000 0.571) 0.574 3.335 ( 4.378 -0.000 -2.960) 5.285 3.402 ( 0.262 -0.000 -1.645) 1.666 3.417 ( -0.526 0.000 -0.674) 0.855 3.459 ( -2.103 0.000 -1.245) 2.444 3.586 ( 0.137 0.000 5.325) 5.327 3.707 ( 1.980 -0.000 -2.666) 3.321 3.742 ( -1.506 0.000 -2.320) 2.766 3.803 ( -1.146 0.000 -3.611) 3.788 3.830 ( -0.872 0.000 -2.105) 2.279 4.149 ( 5.423 -0.000 2.289) 5.886 4.203 ( -1.420 0.000 2.568) 2.935 4.340 ( 7.331 -0.000 0.501) 7.348 4.394 ( 0.663 -0.000 1.846) 1.961 4.502 ( 0.197 -0.000 0.298) 0.357 4.581 ( -0.616 0.000 -0.468) 0.774 4.619 ( 0.475 -0.000 3.675) 3.706 4.642 ( -4.287 0.000 1.981) 4.723 4.657 ( -2.908 0.000 0.497) 2.950 4.740 ( -7.788 0.000 0.739) 7.823 4.907 ( 0.919 -0.000 1.396) 1.671 5.118 ( 0.913 -0.000 2.276) 2.452 5.183 ( 1.150 -0.000 -3.134) 3.338 5.210 ( -2.047 0.000 -1.823) 2.741 5.364 ( -0.745 0.000 -0.870) 1.146 5.526 ( 2.027 -0.000 11.912) 12.083 ======================= Grid point 197 (54/59) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -0.000 -0.000 -16.390) 16.390 1.078 ( -0.000 -0.000 -16.390) 16.390 1.865 ( -0.000 -0.000 -7.970) 7.970 2.015 ( 0.000 0.000 5.024) 5.024 2.015 ( 0.000 0.000 5.024) 5.024 2.301 ( 0.000 0.000 4.927) 4.927 2.301 ( 0.000 0.000 4.927) 4.927 2.348 ( 0.000 0.000 6.701) 6.701 2.375 ( 0.000 0.000 1.830) 1.830 2.441 ( -0.000 -0.000 -18.579) 18.579 2.456 ( 0.000 0.000 3.284) 3.284 2.531 ( 0.000 0.000 6.479) 6.479 2.531 ( 0.000 0.000 6.479) 6.479 2.757 ( -0.000 -0.000 -8.718) 8.718 3.197 ( -0.000 -0.000 -7.141) 7.141 3.241 ( -0.000 -0.000 -1.308) 1.308 3.241 ( -0.000 -0.000 -1.308) 1.308 3.346 ( 0.000 0.000 1.915) 1.915 3.387 ( -0.000 -0.000 -1.874) 1.874 3.387 ( -0.000 -0.000 -1.874) 1.874 3.450 ( -0.000 -0.000 -1.364) 1.364 3.675 ( 0.000 0.000 3.059) 3.059 3.699 ( -0.000 -0.000 -0.715) 0.715 3.699 ( -0.000 -0.000 -0.715) 0.715 3.760 ( -0.000 -0.000 -0.123) 0.123 3.790 ( -0.000 -0.000 -2.035) 2.035 4.244 ( 0.000 0.000 4.379) 4.379 4.244 ( 0.000 0.000 4.379) 4.379 4.414 ( -0.000 -0.000 -0.763) 0.763 4.414 ( -0.000 -0.000 -0.763) 0.763 4.450 ( -0.000 -0.000 -4.684) 4.684 4.554 ( -0.000 -0.000 -2.269) 2.269 4.643 ( 0.000 0.000 1.558) 1.558 4.661 ( 0.000 0.000 0.772) 0.772 4.665 ( 0.000 0.000 1.585) 1.585 4.665 ( 0.000 0.000 1.585) 1.585 4.929 ( 0.000 0.000 0.830) 0.830 5.153 ( -0.000 -0.000 -2.276) 2.276 5.153 ( -0.000 -0.000 -2.276) 2.276 5.169 ( 0.000 0.000 2.465) 2.465 5.348 ( -0.000 -0.000 -0.833) 0.833 5.710 ( 0.000 0.000 11.785) 11.785 ======================= Grid point 242 (55/59) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 13.203 -0.000 0.000) 13.203 1.598 ( 13.963 -0.000 0.000) 13.963 1.780 ( 0.396 -0.000 0.000) 0.396 1.791 ( -6.982 0.000 -0.000) 6.982 1.862 ( -2.809 0.000 -0.000) 2.809 2.045 ( -7.716 0.000 -0.000) 7.716 2.103 ( -5.741 0.000 -0.000) 5.741 2.227 ( -6.460 0.000 -0.000) 6.460 2.324 ( -2.212 0.000 -0.000) 2.212 2.350 ( -6.098 0.000 -0.000) 6.098 2.459 ( -4.349 0.000 -0.000) 4.349 2.601 ( -8.182 0.000 -0.000) 8.182 2.894 ( 20.489 -0.000 0.000) 20.489 3.058 ( 9.024 -0.000 0.000) 9.024 3.202 ( 7.187 -0.000 0.000) 7.187 3.216 ( 2.223 -0.000 0.000) 2.223 3.266 ( 1.344 -0.000 0.000) 1.344 3.283 ( 3.555 -0.000 0.000) 3.555 3.371 ( -2.260 0.000 -0.000) 2.260 3.457 ( -5.766 0.000 -0.000) 5.766 3.567 ( 2.415 -0.000 0.000) 2.415 3.570 ( 2.747 -0.000 0.000) 2.747 3.822 ( 0.646 -0.000 0.000) 0.646 3.925 ( -0.524 0.000 -0.000) 0.524 3.951 ( -0.707 0.000 -0.000) 0.707 4.015 ( -3.537 0.000 -0.000) 3.537 4.058 ( 1.466 -0.000 0.000) 1.466 4.104 ( -1.875 0.000 -0.000) 1.875 4.254 ( 0.670 -0.000 0.000) 0.670 4.300 ( -0.950 0.000 -0.000) 0.950 4.334 ( 6.362 -0.000 0.000) 6.362 4.497 ( 0.282 -0.000 0.000) 0.282 4.604 ( -0.001 0.000 -0.000) 0.001 4.645 ( -5.012 0.000 -0.000) 5.012 4.743 ( 0.931 -0.000 0.000) 0.931 4.830 ( -3.542 0.000 -0.000) 3.542 4.836 ( -4.129 0.000 -0.000) 4.129 4.904 ( -5.634 0.000 -0.000) 5.634 5.254 ( 4.927 -0.000 0.000) 4.927 5.261 ( 1.894 -0.000 0.000) 1.894 5.277 ( 0.247 -0.000 0.000) 0.247 5.394 ( -4.208 0.000 -0.000) 4.208 ======================= Grid point 250 (56/59) ======================= q-point: ( 0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 6.855 -0.084 0.000) 6.855 1.612 ( -0.084 6.855 0.000) 6.855 1.795 ( 2.473 0.677 0.000) 2.564 1.795 ( 0.677 2.473 0.000) 2.564 1.879 ( 1.642 -3.517 0.000) 3.881 1.879 ( -3.517 1.642 0.000) 3.881 2.126 ( -3.230 -5.506 0.000) 6.383 2.126 ( -5.506 -3.230 0.000) 6.383 2.308 ( -1.773 -2.207 0.000) 2.831 2.308 ( -2.207 -1.773 0.000) 2.831 2.488 ( -1.458 -7.779 0.000) 7.914 2.488 ( -7.779 -1.458 -0.000) 7.914 3.115 ( 10.412 4.915 0.000) 11.514 3.115 ( 4.915 10.412 -0.000) 11.514 3.222 ( 2.890 1.714 0.000) 3.360 3.222 ( 1.714 2.890 0.000) 3.360 3.301 ( 1.513 0.445 0.000) 1.577 3.301 ( 0.445 1.513 0.000) 1.577 3.370 ( 1.966 -2.945 0.000) 3.541 3.370 ( -2.945 1.966 -0.000) 3.541 3.586 ( 1.192 1.188 0.000) 1.683 3.586 ( 1.188 1.192 0.000) 1.683 3.858 ( 3.965 -1.218 0.000) 4.147 3.858 ( -1.218 3.965 -0.000) 4.147 3.975 ( -1.936 -2.136 0.000) 2.883 3.975 ( -2.136 -1.936 0.000) 2.883 4.081 ( -0.546 -0.745 0.000) 0.923 4.081 ( -0.745 -0.546 0.000) 0.923 4.272 ( 1.616 0.896 0.000) 1.848 4.272 ( 0.896 1.616 0.000) 1.848 4.452 ( 5.953 -1.615 0.000) 6.168 4.452 ( -1.615 5.953 -0.000) 6.168 4.597 ( -3.509 -3.654 0.000) 5.067 4.597 ( -3.654 -3.509 0.000) 5.067 4.782 ( 0.021 -0.443 0.000) 0.443 4.782 ( -0.443 0.021 0.000) 0.443 4.835 ( -2.466 -3.717 0.000) 4.461 4.835 ( -3.717 -2.466 0.000) 4.461 5.273 ( 0.773 0.700 0.000) 1.042 5.273 ( 0.700 0.773 0.000) 1.042 5.329 ( 0.812 -1.019 0.000) 1.303 5.329 ( -1.019 0.812 0.000) 1.303 ======================= Grid point 252 (57/59) ======================= q-point: (-0.38 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 4.739 -0.000 -3.555) 5.924 1.628 ( -3.573 0.000 -7.680) 8.470 1.753 ( 7.137 -0.000 -0.316) 7.144 1.803 ( 1.741 -0.000 -0.275) 1.762 1.907 ( -1.246 0.000 6.464) 6.583 1.958 ( -0.200 0.000 2.927) 2.934 2.102 ( -3.141 0.000 6.044) 6.811 2.152 ( -6.972 0.000 3.846) 7.963 2.272 ( -0.866 0.000 -0.936) 1.275 2.336 ( -1.344 0.000 2.741) 3.053 2.420 ( -2.126 0.000 0.386) 2.161 2.480 ( -8.224 0.000 -0.059) 8.225 3.104 ( 6.346 -0.000 -6.919) 9.389 3.144 ( 8.759 -0.000 -3.319) 9.367 3.236 ( 3.461 -0.000 -1.082) 3.626 3.250 ( 4.799 -0.000 -1.298) 4.971 3.284 ( 1.553 -0.000 -1.443) 2.120 3.344 ( 0.485 -0.000 3.310) 3.345 3.360 ( 0.506 -0.000 0.579) 0.769 3.399 ( -3.753 0.000 3.192) 4.927 3.534 ( 0.520 -0.000 -3.390) 3.430 3.622 ( 0.326 -0.000 -1.840) 1.869 3.817 ( 2.570 -0.000 -3.629) 4.447 3.856 ( -0.754 0.000 -5.678) 5.728 3.890 ( -1.255 0.000 -4.144) 4.330 3.938 ( -2.705 0.000 -4.165) 4.966 4.098 ( 1.313 -0.000 2.030) 2.418 4.123 ( -1.407 0.000 4.593) 4.803 4.289 ( 2.125 -0.000 1.858) 2.822 4.312 ( -0.514 0.000 2.754) 2.802 4.443 ( 7.125 -0.000 1.884) 7.370 4.514 ( 0.965 -0.000 1.170) 1.516 4.577 ( -6.103 0.000 2.268) 6.510 4.580 ( -2.620 0.000 0.408) 2.652 4.705 ( -0.009 -0.000 -4.005) 4.005 4.750 ( -5.131 0.000 -1.877) 5.463 4.842 ( -2.239 0.000 3.022) 3.761 4.946 ( -0.205 0.000 10.452) 10.454 5.265 ( 0.837 -0.000 -1.949) 2.121 5.270 ( -0.001 -0.000 -1.518) 1.518 5.309 ( 1.912 -0.000 1.515) 2.440 5.360 ( -1.751 0.000 1.301) 2.181 ======================= Grid point 260 (58/59) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -0.000 -0.000 -11.579) 11.579 1.469 ( -0.000 -0.000 -11.579) 11.579 1.869 ( 0.000 0.000 4.541) 4.541 1.869 ( 0.000 0.000 4.541) 4.541 1.878 ( 0.000 0.000 2.415) 2.415 2.115 ( 0.000 0.000 9.269) 9.269 2.164 ( 0.000 0.000 5.798) 5.798 2.164 ( 0.000 0.000 5.798) 5.798 2.268 ( 0.000 0.000 1.057) 1.057 2.378 ( 0.000 0.000 2.950) 2.950 2.415 ( 0.000 0.000 1.561) 1.561 2.415 ( 0.000 0.000 1.561) 1.561 2.983 ( -0.000 -0.000 -13.616) 13.616 3.069 ( -0.000 -0.000 -11.559) 11.559 3.266 ( -0.000 -0.000 -1.054) 1.054 3.266 ( -0.000 -0.000 -1.054) 1.054 3.299 ( -0.000 -0.000 -0.207) 0.207 3.381 ( 0.000 0.000 1.998) 1.998 3.381 ( 0.000 0.000 1.998) 1.998 3.460 ( 0.000 0.000 3.637) 3.637 3.513 ( -0.000 -0.000 -11.484) 11.484 3.515 ( 0.000 0.000 2.050) 2.050 3.777 ( -0.000 -0.000 -4.576) 4.576 3.777 ( -0.000 -0.000 -4.576) 4.576 3.848 ( -0.000 -0.000 -1.628) 1.628 3.853 ( -0.000 -0.000 -4.719) 4.719 4.155 ( 0.000 0.000 2.565) 2.565 4.155 ( 0.000 0.000 2.565) 2.565 4.355 ( 0.000 0.000 3.998) 3.998 4.355 ( 0.000 0.000 3.998) 3.998 4.517 ( 0.000 0.000 1.149) 1.149 4.549 ( 0.000 0.000 1.758) 1.758 4.587 ( 0.000 0.000 3.386) 3.386 4.587 ( 0.000 0.000 3.386) 3.386 4.642 ( -0.000 -0.000 -3.224) 3.224 4.669 ( -0.000 -0.000 -1.570) 1.570 4.878 ( 0.000 0.000 3.165) 3.165 5.068 ( 0.000 0.000 6.199) 6.199 5.235 ( -0.000 -0.000 -3.039) 3.039 5.235 ( -0.000 -0.000 -3.039) 3.039 5.364 ( 0.000 0.000 0.326) 0.326 5.388 ( 0.000 0.000 8.605) 8.605 ======================= Grid point 322 (59/59) ======================= q-point: ( 0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( -0.000 0.000 -0.000) 0.000 1.653 ( 0.000 -0.000 0.000) 0.000 1.817 ( -0.000 0.000 -0.000) 0.000 1.817 ( 0.000 -0.000 0.000) 0.000 1.898 ( 0.000 -0.000 0.000) 0.000 1.898 ( 0.000 -0.000 0.000) 0.000 2.038 ( 0.000 -0.000 0.000) 0.000 2.038 ( 0.000 -0.000 0.000) 0.000 2.298 ( 0.000 -0.000 0.000) 0.000 2.298 ( 0.000 -0.000 0.000) 0.000 2.403 ( 0.000 -0.000 0.000) 0.000 2.403 ( 0.000 -0.000 0.000) 0.000 3.256 ( 0.000 -0.000 0.000) 0.000 3.256 ( 0.000 -0.000 0.000) 0.000 3.281 ( 0.000 -0.000 0.000) 0.000 3.281 ( 0.000 -0.000 0.000) 0.000 3.303 ( -0.000 0.000 -0.000) 0.000 3.303 ( 0.000 -0.000 0.000) 0.000 3.325 ( -0.000 0.000 -0.000) 0.000 3.325 ( 0.000 -0.000 0.000) 0.000 3.600 ( 0.000 -0.000 0.000) 0.000 3.600 ( 0.000 -0.000 0.000) 0.000 3.889 ( -0.000 0.000 -0.000) 0.000 3.889 ( 0.000 -0.000 0.000) 0.000 3.929 ( 0.000 -0.000 0.000) 0.000 3.929 ( 0.000 -0.000 0.000) 0.000 4.075 ( -0.000 0.000 -0.000) 0.000 4.075 ( 0.000 -0.000 0.000) 0.000 4.292 ( -0.000 0.000 -0.000) 0.000 4.292 ( 0.000 -0.000 0.000) 0.000 4.501 ( -0.000 0.000 0.000) 0.000 4.501 ( -0.000 0.000 0.000) 0.000 4.531 ( -0.000 0.000 -0.000) 0.000 4.531 ( 0.000 -0.000 0.000) 0.000 4.756 ( 0.000 -0.000 0.000) 0.000 4.756 ( 0.000 -0.000 0.000) 0.000 4.809 ( 0.000 -0.000 0.000) 0.000 4.809 ( 0.000 -0.000 0.000) 0.000 5.283 ( 0.000 -0.000 0.000) 0.000 5.283 ( 0.000 -0.000 0.000) 0.000 5.327 ( 0.000 -0.000 0.000) 0.000 5.327 ( 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 10.0 350.116 350.116 358.264 -0.000 0.000 -0.000 3/21504 20.0 47.951 47.951 52.684 -0.000 0.000 -0.000 3/21504 30.0 16.934 16.934 18.392 -0.000 0.000 -0.000 3/21504 40.0 9.329 9.329 9.948 -0.000 0.000 -0.000 3/21504 50.0 6.365 6.365 6.691 -0.000 0.000 -0.000 3/21504 60.0 4.858 4.858 5.060 -0.000 0.000 -0.000 3/21504 70.0 3.956 3.956 4.096 -0.000 0.000 -0.000 3/21504 80.0 3.354 3.354 3.459 -0.000 0.000 -0.000 3/21504 90.0 2.922 2.922 3.006 -0.000 0.000 -0.000 3/21504 100.0 2.595 2.595 2.665 -0.000 0.000 -0.000 3/21504 110.0 2.338 2.338 2.398 -0.000 0.000 -0.000 3/21504 120.0 2.130 2.130 2.182 -0.000 0.000 -0.000 3/21504 130.0 1.957 1.957 2.004 -0.000 0.000 -0.000 3/21504 140.0 1.812 1.812 1.854 -0.000 0.000 -0.000 3/21504 150.0 1.687 1.687 1.725 -0.000 0.000 -0.000 3/21504 160.0 1.579 1.579 1.614 -0.000 0.000 -0.000 3/21504 170.0 1.484 1.484 1.517 -0.000 0.000 -0.000 3/21504 180.0 1.400 1.400 1.431 -0.000 0.000 -0.000 3/21504 190.0 1.326 1.326 1.354 -0.000 0.000 -0.000 3/21504 200.0 1.259 1.259 1.286 -0.000 0.000 -0.000 3/21504 210.0 1.198 1.198 1.224 -0.000 0.000 -0.000 3/21504 220.0 1.144 1.144 1.168 -0.000 0.000 -0.000 3/21504 230.0 1.094 1.094 1.117 -0.000 0.000 -0.000 3/21504 240.0 1.048 1.048 1.070 -0.000 0.000 -0.000 3/21504 250.0 1.006 1.006 1.027 -0.000 0.000 -0.000 3/21504 260.0 0.967 0.967 0.987 -0.000 0.000 -0.000 3/21504 270.0 0.932 0.932 0.951 -0.000 0.000 -0.000 3/21504 280.0 0.898 0.898 0.917 -0.000 0.000 -0.000 3/21504 290.0 0.867 0.867 0.885 -0.000 0.000 -0.000 3/21504 300.0 0.839 0.839 0.856 -0.000 0.000 -0.000 3/21504 310.0 0.812 0.812 0.828 -0.000 0.000 -0.000 3/21504 320.0 0.786 0.786 0.802 -0.000 0.000 -0.000 3/21504 330.0 0.763 0.763 0.778 -0.000 0.000 -0.000 3/21504 340.0 0.740 0.740 0.755 -0.000 0.000 -0.000 3/21504 350.0 0.719 0.719 0.734 -0.000 0.000 -0.000 3/21504 360.0 0.699 0.699 0.713 -0.000 0.000 -0.000 3/21504 370.0 0.680 0.680 0.694 -0.000 0.000 -0.000 3/21504 380.0 0.663 0.663 0.676 -0.000 0.000 -0.000 3/21504 390.0 0.646 0.646 0.659 -0.000 0.000 -0.000 3/21504 400.0 0.630 0.630 0.642 -0.000 0.000 -0.000 3/21504 410.0 0.614 0.614 0.627 -0.000 0.000 -0.000 3/21504 420.0 0.600 0.600 0.612 -0.000 0.000 -0.000 3/21504 430.0 0.586 0.586 0.598 -0.000 0.000 -0.000 3/21504 440.0 0.573 0.573 0.584 -0.000 0.000 -0.000 3/21504 450.0 0.560 0.560 0.571 -0.000 0.000 -0.000 3/21504 460.0 0.548 0.548 0.559 -0.000 0.000 -0.000 3/21504 470.0 0.536 0.536 0.547 -0.000 0.000 -0.000 3/21504 480.0 0.525 0.525 0.535 -0.000 0.000 -0.000 3/21504 490.0 0.514 0.514 0.525 -0.000 0.000 -0.000 3/21504 500.0 0.504 0.504 0.514 -0.000 0.000 -0.000 3/21504 510.0 0.494 0.494 0.504 -0.000 0.000 -0.000 3/21504 520.0 0.485 0.485 0.494 -0.000 0.000 -0.000 3/21504 530.0 0.476 0.476 0.485 -0.000 0.000 -0.000 3/21504 540.0 0.467 0.467 0.476 -0.000 0.000 -0.000 3/21504 550.0 0.459 0.459 0.468 -0.000 0.000 -0.000 3/21504 560.0 0.450 0.450 0.459 -0.000 0.000 -0.000 3/21504 570.0 0.443 0.443 0.451 -0.000 0.000 -0.000 3/21504 580.0 0.435 0.435 0.444 -0.000 0.000 -0.000 3/21504 590.0 0.428 0.428 0.436 -0.000 0.000 -0.000 3/21504 600.0 0.421 0.421 0.429 -0.000 0.000 -0.000 3/21504 610.0 0.414 0.414 0.422 -0.000 0.000 -0.000 3/21504 620.0 0.407 0.407 0.415 -0.000 0.000 -0.000 3/21504 630.0 0.401 0.401 0.408 -0.000 0.000 -0.000 3/21504 640.0 0.394 0.394 0.402 -0.000 0.000 -0.000 3/21504 650.0 0.388 0.388 0.396 -0.000 0.000 -0.000 3/21504 660.0 0.382 0.382 0.390 -0.000 0.000 -0.000 3/21504 670.0 0.377 0.377 0.384 -0.000 0.000 -0.000 3/21504 680.0 0.371 0.371 0.379 -0.000 0.000 -0.000 3/21504 690.0 0.366 0.366 0.373 -0.000 0.000 -0.000 3/21504 700.0 0.361 0.361 0.368 -0.000 0.000 -0.000 3/21504 710.0 0.356 0.356 0.363 -0.000 0.000 -0.000 3/21504 720.0 0.351 0.351 0.358 -0.000 0.000 -0.000 3/21504 730.0 0.346 0.346 0.353 -0.000 0.000 -0.000 3/21504 740.0 0.341 0.341 0.348 -0.000 0.000 -0.000 3/21504 750.0 0.337 0.337 0.343 -0.000 0.000 -0.000 3/21504 760.0 0.332 0.332 0.339 -0.000 0.000 -0.000 3/21504 770.0 0.328 0.328 0.334 -0.000 0.000 -0.000 3/21504 780.0 0.324 0.324 0.330 -0.000 0.000 -0.000 3/21504 790.0 0.320 0.320 0.326 -0.000 0.000 -0.000 3/21504 800.0 0.316 0.316 0.322 -0.000 0.000 -0.000 3/21504 810.0 0.312 0.312 0.318 -0.000 0.000 -0.000 3/21504 820.0 0.308 0.308 0.314 -0.000 0.000 -0.000 3/21504 830.0 0.304 0.304 0.310 -0.000 0.000 -0.000 3/21504 840.0 0.301 0.301 0.307 -0.000 0.000 -0.000 3/21504 850.0 0.297 0.297 0.303 -0.000 0.000 -0.000 3/21504 860.0 0.294 0.294 0.300 -0.000 0.000 -0.000 3/21504 870.0 0.291 0.291 0.296 -0.000 0.000 -0.000 3/21504 880.0 0.287 0.287 0.293 -0.000 0.000 -0.000 3/21504 890.0 0.284 0.284 0.289 -0.000 0.000 -0.000 3/21504 900.0 0.281 0.281 0.286 -0.000 0.000 -0.000 3/21504 910.0 0.278 0.278 0.283 -0.000 0.000 -0.000 3/21504 920.0 0.275 0.275 0.280 -0.000 0.000 -0.000 3/21504 930.0 0.272 0.272 0.277 -0.000 0.000 -0.000 3/21504 940.0 0.269 0.269 0.274 -0.000 0.000 -0.000 3/21504 950.0 0.266 0.266 0.271 -0.000 0.000 -0.000 3/21504 960.0 0.263 0.263 0.268 -0.000 0.000 -0.000 3/21504 970.0 0.261 0.261 0.266 -0.000 0.000 -0.000 3/21504 980.0 0.258 0.258 0.263 -0.000 0.000 -0.000 3/21504 990.0 0.255 0.255 0.260 -0.000 0.000 -0.000 3/21504 1000.0 0.253 0.253 0.258 -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 09:28:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|