----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:01:34]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.438069834999999 3.438069834999999 3.001176780000000 b 3.438069834999999 -3.438069834999999 3.001176780000000 c 3.438069834999999 3.438069834999999 -3.001176780000000 Atomic positions (fractional): *1 O 0.08889605444665 0.41304319795350 0.32414714350685 15.999 2 O 0.16304319795350 0.33889605444665 0.82414714350685 15.999 3 O 0.51474891093980 0.33889605444665 0.17585285649315 15.999 4 O 0.08889605444665 0.76474891093980 0.67585285649315 15.999 5 O 0.58695680204650 0.91110394555335 0.67585285649315 15.999 6 O 0.66110394555335 0.83695680204650 0.17585285649315 15.999 7 O 0.66110394555335 0.48525108906020 0.82414714350685 15.999 8 O 0.23525108906020 0.91110394555335 0.32414714350685 15.999 *9 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 10 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 *11 Dy 0.75000000000000 0.25000000000000 0.50000000000000 162.500 12 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.876139669999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.876139669999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.002353560000000 Atomic positions (fractional): *1 O 0.82414714350685 0.50000000000000 0.58889605444665 15.999 > 1 2 O 0.50000000000000 0.32414714350685 0.83889605444665 15.999 > 2 3 O 0.00000000000000 0.17585285649315 0.33889605444665 15.999 > 3 4 O 0.17585285649315 0.50000000000000 0.58889605444665 15.999 > 4 5 O 0.00000000000000 0.67585285649315 0.91110394555335 15.999 > 5 6 O 0.17585285649315 0.00000000000000 0.66110394555335 15.999 > 6 7 O 0.32414714350685 0.50000000000000 0.16110394555335 15.999 > 7 8 O 0.00000000000000 0.32414714350685 0.91110394555335 15.999 > 8 9 O 0.32414714350685 0.00000000000000 0.08889605444665 15.999 > 1 10 O 0.00000000000000 0.82414714350685 0.33889605444665 15.999 > 2 11 O 0.50000000000000 0.67585285649315 0.83889605444665 15.999 > 3 12 O 0.67585285649315 0.00000000000000 0.08889605444665 15.999 > 4 13 O 0.50000000000000 0.17585285649315 0.41110394555335 15.999 > 5 14 O 0.67585285649315 0.50000000000000 0.16110394555335 15.999 > 6 15 O 0.82414714350685 0.00000000000000 0.66110394555335 15.999 > 7 16 O 0.50000000000000 0.82414714350685 0.41110394555335 15.999 > 8 *17 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 9 18 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 10 19 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 9 20 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 10 *21 Dy 0.50000000000000 0.00000000000000 0.75000000000000 162.500 > 11 22 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 12 23 Dy 0.00000000000000 0.50000000000000 0.25000000000000 162.500 > 11 24 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 6.876139669999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.876139669999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.004707120000001 Atomic positions (fractional): *1 O 0.82414714350685 0.50000000000000 0.29444802722332 15.999 > 1 2 O 0.82414714350685 0.50000000000000 0.79444802722332 15.999 > 1 3 O 0.50000000000000 0.32414714350685 0.41944802722332 15.999 > 2 4 O 0.50000000000000 0.32414714350685 0.91944802722332 15.999 > 2 5 O 0.00000000000000 0.17585285649315 0.16944802722332 15.999 > 3 6 O 0.00000000000000 0.17585285649315 0.66944802722332 15.999 > 3 7 O 0.17585285649315 0.50000000000000 0.29444802722332 15.999 > 4 8 O 0.17585285649315 0.50000000000000 0.79444802722332 15.999 > 4 9 O 0.00000000000000 0.67585285649315 0.45555197277668 15.999 > 5 10 O 0.00000000000000 0.67585285649315 0.95555197277668 15.999 > 5 11 O 0.17585285649315 0.00000000000000 0.33055197277668 15.999 > 6 12 O 0.17585285649315 0.00000000000000 0.83055197277668 15.999 > 6 13 O 0.32414714350685 0.50000000000000 0.08055197277668 15.999 > 7 14 O 0.32414714350685 0.50000000000000 0.58055197277668 15.999 > 7 15 O 0.00000000000000 0.32414714350685 0.45555197277668 15.999 > 8 16 O 0.00000000000000 0.32414714350685 0.95555197277668 15.999 > 8 17 O 0.32414714350685 0.00000000000000 0.04444802722332 15.999 > 1 18 O 0.32414714350685 0.00000000000000 0.54444802722332 15.999 > 1 19 O 0.00000000000000 0.82414714350685 0.16944802722332 15.999 > 2 20 O 0.00000000000000 0.82414714350685 0.66944802722332 15.999 > 2 21 O 0.50000000000000 0.67585285649315 0.41944802722332 15.999 > 3 22 O 0.50000000000000 0.67585285649315 0.91944802722332 15.999 > 3 23 O 0.67585285649315 0.00000000000000 0.04444802722332 15.999 > 4 24 O 0.67585285649315 0.00000000000000 0.54444802722332 15.999 > 4 25 O 0.50000000000000 0.17585285649315 0.20555197277668 15.999 > 5 26 O 0.50000000000000 0.17585285649315 0.70555197277668 15.999 > 5 27 O 0.67585285649315 0.50000000000000 0.08055197277668 15.999 > 6 28 O 0.67585285649315 0.50000000000000 0.58055197277668 15.999 > 6 29 O 0.82414714350685 0.00000000000000 0.33055197277668 15.999 > 7 30 O 0.82414714350685 0.00000000000000 0.83055197277668 15.999 > 7 31 O 0.50000000000000 0.82414714350685 0.20555197277668 15.999 > 8 32 O 0.50000000000000 0.82414714350685 0.70555197277668 15.999 > 8 *33 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 9 34 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 9 35 P 0.00000000000000 0.50000000000000 0.37500000000000 30.974 > 10 36 P 0.00000000000000 0.50000000000000 0.87500000000000 30.974 > 10 37 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 9 38 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 9 39 P 0.50000000000000 0.00000000000000 0.12500000000000 30.974 > 10 40 P 0.50000000000000 0.00000000000000 0.62500000000000 30.974 > 10 *41 Dy 0.50000000000000 0.00000000000000 0.37500000000000 162.500 > 11 42 Dy 0.50000000000000 0.00000000000000 0.87500000000000 162.500 > 11 43 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 12 44 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 12 45 Dy 0.00000000000000 0.50000000000000 0.12500000000000 162.500 > 11 46 Dy 0.00000000000000 0.50000000000000 0.62500000000000 162.500 > 11 47 Dy 0.50000000000000 0.50000000000000 0.25000000000000 162.500 > 12 48 Dy 0.50000000000000 0.50000000000000 0.75000000000000 162.500 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2193258 0.0000000 0.0000000 0.0000000 3.2193258 0.0000000 0.0000000 0.0000000 3.6168192 -------------------------- Born effective charges -------------------------- 1 O -2.5830053 0.0000000 -0.5329101 0.0000000 -1.0204279 0.0000000 -0.4808712 0.0000000 -2.1494602 2 O -1.0204279 0.0000000 0.0000000 0.0000000 -2.5830053 -0.5329101 0.0000000 -0.4808712 -2.1494602 3 O -1.0204279 0.0000000 0.0000000 0.0000000 -2.5830053 0.5329101 0.0000000 0.4808712 -2.1494602 4 O -2.5830053 0.0000000 0.5329101 0.0000000 -1.0204279 0.0000000 0.4808712 0.0000000 -2.1494602 5 O -1.0204279 0.0000000 0.0000000 0.0000000 -2.5830053 -0.5329101 0.0000000 -0.4808712 -2.1494602 6 O -2.5830053 0.0000000 -0.5329101 0.0000000 -1.0204279 0.0000000 -0.4808712 0.0000000 -2.1494602 7 O -2.5830053 0.0000000 0.5329101 0.0000000 -1.0204279 0.0000000 0.4808712 0.0000000 -2.1494602 8 O -1.0204279 0.0000000 0.0000000 0.0000000 -2.5830053 0.5329101 0.0000000 0.4808712 -2.1494602 9 P 3.3459976 0.0000000 0.0000000 0.0000000 3.3459976 0.0000000 0.0000000 0.0000000 4.4073307 10 P 3.3459976 0.0000000 0.0000000 0.0000000 3.3459976 0.0000000 0.0000000 0.0000000 4.4073307 11 Dy 3.8608686 0.0000000 0.0000000 0.0000000 3.8608686 0.0000000 0.0000000 0.0000000 4.1905100 12 Dy 3.8608686 0.0000000 0.0000000 0.0000000 3.8608686 0.0000000 0.0000000 0.0000000 4.1905100 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 144/144 Permutation basis: 3276/3276 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 217 Number of blocks in projector: 225 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 6 Use standard eigh solver. Tree of FC basis block matrices: - (217, 208), data: False |-- (6, 6), data: True |-- (6, 6), data: True |-- (51, 48), data: True |-- (64, 62), data: True |-- (90, 86), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.044 Solver_block: 160 / 160 - Time: 0.024 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.070 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 144/144 Permutation basis: 3276/3276 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 217 Number of blocks in projector: 225 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 6 Use standard eigh solver. Tree of FC basis block matrices: - (217, 208), data: False |-- (6, 6), data: True |-- (6, 6), data: True |-- (51, 48), data: True |-- (64, 62), data: True |-- (90, 86), data: True Max drift after symmetrization by symfc projector: -0.00000000 (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 2026-01-07 21:01:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:01:37]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.438069834999999 3.438069834999999 3.001176780000000 b 3.438069834999999 -3.438069834999999 3.001176780000000 c 3.438069834999999 3.438069834999999 -3.001176780000000 Atomic positions (fractional): 1 O 0.08889605444665 0.41304319795350 0.32414714350685 15.999 2 O 0.16304319795350 0.33889605444665 0.82414714350685 15.999 3 O 0.51474891093980 0.33889605444665 0.17585285649315 15.999 4 O 0.08889605444665 0.76474891093980 0.67585285649315 15.999 5 O 0.58695680204650 0.91110394555335 0.67585285649315 15.999 6 O 0.66110394555335 0.83695680204650 0.17585285649315 15.999 7 O 0.66110394555335 0.48525108906020 0.82414714350685 15.999 8 O 0.23525108906020 0.91110394555335 0.32414714350685 15.999 9 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 10 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 11 Dy 0.75000000000000 0.25000000000000 0.50000000000000 162.500 12 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.876139669999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.876139669999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.004707120000001 Atomic positions (fractional): 1 O 0.82414714350685 0.50000000000000 0.29444802722332 15.999 > 1 2 O 0.82414714350685 0.50000000000000 0.79444802722332 15.999 > 1 3 O 0.50000000000000 0.32414714350685 0.41944802722332 15.999 > 3 4 O 0.50000000000000 0.32414714350685 0.91944802722332 15.999 > 3 5 O 0.00000000000000 0.17585285649315 0.16944802722332 15.999 > 5 6 O 0.00000000000000 0.17585285649315 0.66944802722332 15.999 > 5 7 O 0.17585285649315 0.50000000000000 0.29444802722332 15.999 > 7 8 O 0.17585285649315 0.50000000000000 0.79444802722332 15.999 > 7 9 O 0.00000000000000 0.67585285649315 0.45555197277668 15.999 > 9 10 O 0.00000000000000 0.67585285649315 0.95555197277668 15.999 > 9 11 O 0.17585285649315 0.00000000000000 0.33055197277668 15.999 > 11 12 O 0.17585285649315 0.00000000000000 0.83055197277668 15.999 > 11 13 O 0.32414714350685 0.50000000000000 0.08055197277668 15.999 > 13 14 O 0.32414714350685 0.50000000000000 0.58055197277668 15.999 > 13 15 O 0.00000000000000 0.32414714350685 0.45555197277668 15.999 > 15 16 O 0.00000000000000 0.32414714350685 0.95555197277668 15.999 > 15 17 O 0.32414714350685 0.00000000000000 0.04444802722332 15.999 > 1 18 O 0.32414714350685 0.00000000000000 0.54444802722332 15.999 > 1 19 O 0.00000000000000 0.82414714350685 0.16944802722332 15.999 > 3 20 O 0.00000000000000 0.82414714350685 0.66944802722332 15.999 > 3 21 O 0.50000000000000 0.67585285649315 0.41944802722332 15.999 > 5 22 O 0.50000000000000 0.67585285649315 0.91944802722332 15.999 > 5 23 O 0.67585285649315 0.00000000000000 0.04444802722332 15.999 > 7 24 O 0.67585285649315 0.00000000000000 0.54444802722332 15.999 > 7 25 O 0.50000000000000 0.17585285649315 0.20555197277668 15.999 > 9 26 O 0.50000000000000 0.17585285649315 0.70555197277668 15.999 > 9 27 O 0.67585285649315 0.50000000000000 0.08055197277668 15.999 > 11 28 O 0.67585285649315 0.50000000000000 0.58055197277668 15.999 > 11 29 O 0.82414714350685 0.00000000000000 0.33055197277668 15.999 > 13 30 O 0.82414714350685 0.00000000000000 0.83055197277668 15.999 > 13 31 O 0.50000000000000 0.82414714350685 0.20555197277668 15.999 > 15 32 O 0.50000000000000 0.82414714350685 0.70555197277668 15.999 > 15 33 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 33 34 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 33 35 P 0.00000000000000 0.50000000000000 0.37500000000000 30.974 > 35 36 P 0.00000000000000 0.50000000000000 0.87500000000000 30.974 > 35 37 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 33 38 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 33 39 P 0.50000000000000 0.00000000000000 0.12500000000000 30.974 > 35 40 P 0.50000000000000 0.00000000000000 0.62500000000000 30.974 > 35 41 Dy 0.50000000000000 0.00000000000000 0.37500000000000 162.500 > 41 42 Dy 0.50000000000000 0.00000000000000 0.87500000000000 162.500 > 41 43 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 43 44 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 43 45 Dy 0.00000000000000 0.50000000000000 0.12500000000000 162.500 > 41 46 Dy 0.00000000000000 0.50000000000000 0.62500000000000 162.500 > 41 47 Dy 0.50000000000000 0.50000000000000 0.25000000000000 162.500 > 43 48 Dy 0.50000000000000 0.50000000000000 0.75000000000000 162.500 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2193258 0.0000000 0.0000000 0.0000000 3.2193258 0.0000000 0.0000000 0.0000000 3.6168192 -------------------------- Born effective charges -------------------------- 1 O -2.5830053 0.0000000 -0.5329101 0.0000000 -1.0204279 0.0000000 -0.4808712 0.0000000 -2.1494602 2 O -1.0204279 0.0000000 0.0000000 0.0000000 -2.5830053 -0.5329101 0.0000000 -0.4808712 -2.1494602 3 O -1.0204279 0.0000000 0.0000000 0.0000000 -2.5830053 0.5329101 0.0000000 0.4808712 -2.1494602 4 O -2.5830053 0.0000000 0.5329101 0.0000000 -1.0204279 0.0000000 0.4808712 0.0000000 -2.1494602 5 O -1.0204279 0.0000000 0.0000000 0.0000000 -2.5830053 -0.5329101 0.0000000 -0.4808712 -2.1494602 6 O -2.5830053 0.0000000 -0.5329101 0.0000000 -1.0204279 0.0000000 -0.4808712 0.0000000 -2.1494602 7 O -2.5830053 0.0000000 0.5329101 0.0000000 -1.0204279 0.0000000 0.4808712 0.0000000 -2.1494602 8 O -1.0204279 0.0000000 0.0000000 0.0000000 -2.5830053 0.5329101 0.0000000 0.4808712 -2.1494602 9 P 3.3459976 0.0000000 0.0000000 0.0000000 3.3459976 0.0000000 0.0000000 0.0000000 4.4073307 10 P 3.3459976 0.0000000 0.0000000 0.0000000 3.3459976 0.0000000 0.0000000 0.0000000 4.4073307 11 Dy 3.8608686 0.0000000 0.0000000 0.0000000 3.8608686 0.0000000 0.0000000 0.0000000 4.1905100 12 Dy 3.8608686 0.0000000 0.0000000 0.0000000 3.8608686 0.0000000 0.0000000 0.0000000 4.1905100 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000005 (yzy) -0.00000005 (yzy) -0.00000005 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:01:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:01:41]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.438069834999999 3.438069834999999 3.001176780000000 b 3.438069834999999 -3.438069834999999 3.001176780000000 c 3.438069834999999 3.438069834999999 -3.001176780000000 Atomic positions (fractional): 1 O 0.08889605444665 0.41304319795350 0.32414714350685 15.999 2 O 0.16304319795350 0.33889605444665 0.82414714350685 15.999 3 O 0.51474891093980 0.33889605444665 0.17585285649315 15.999 4 O 0.08889605444665 0.76474891093980 0.67585285649315 15.999 5 O 0.58695680204650 0.91110394555335 0.67585285649315 15.999 6 O 0.66110394555335 0.83695680204650 0.17585285649315 15.999 7 O 0.66110394555335 0.48525108906020 0.82414714350685 15.999 8 O 0.23525108906020 0.91110394555335 0.32414714350685 15.999 9 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 10 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 11 Dy 0.75000000000000 0.25000000000000 0.50000000000000 162.500 12 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.876139669999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.876139669999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.004707120000001 Atomic positions (fractional): 1 O 0.82414714350685 0.50000000000000 0.29444802722332 15.999 > 1 2 O 0.82414714350685 0.50000000000000 0.79444802722332 15.999 > 1 3 O 0.50000000000000 0.32414714350685 0.41944802722332 15.999 > 3 4 O 0.50000000000000 0.32414714350685 0.91944802722332 15.999 > 3 5 O 0.00000000000000 0.17585285649315 0.16944802722332 15.999 > 5 6 O 0.00000000000000 0.17585285649315 0.66944802722332 15.999 > 5 7 O 0.17585285649315 0.50000000000000 0.29444802722332 15.999 > 7 8 O 0.17585285649315 0.50000000000000 0.79444802722332 15.999 > 7 9 O 0.00000000000000 0.67585285649315 0.45555197277668 15.999 > 9 10 O 0.00000000000000 0.67585285649315 0.95555197277668 15.999 > 9 11 O 0.17585285649315 0.00000000000000 0.33055197277668 15.999 > 11 12 O 0.17585285649315 0.00000000000000 0.83055197277668 15.999 > 11 13 O 0.32414714350685 0.50000000000000 0.08055197277668 15.999 > 13 14 O 0.32414714350685 0.50000000000000 0.58055197277668 15.999 > 13 15 O 0.00000000000000 0.32414714350685 0.45555197277668 15.999 > 15 16 O 0.00000000000000 0.32414714350685 0.95555197277668 15.999 > 15 17 O 0.32414714350685 0.00000000000000 0.04444802722332 15.999 > 1 18 O 0.32414714350685 0.00000000000000 0.54444802722332 15.999 > 1 19 O 0.00000000000000 0.82414714350685 0.16944802722332 15.999 > 3 20 O 0.00000000000000 0.82414714350685 0.66944802722332 15.999 > 3 21 O 0.50000000000000 0.67585285649315 0.41944802722332 15.999 > 5 22 O 0.50000000000000 0.67585285649315 0.91944802722332 15.999 > 5 23 O 0.67585285649315 0.00000000000000 0.04444802722332 15.999 > 7 24 O 0.67585285649315 0.00000000000000 0.54444802722332 15.999 > 7 25 O 0.50000000000000 0.17585285649315 0.20555197277668 15.999 > 9 26 O 0.50000000000000 0.17585285649315 0.70555197277668 15.999 > 9 27 O 0.67585285649315 0.50000000000000 0.08055197277668 15.999 > 11 28 O 0.67585285649315 0.50000000000000 0.58055197277668 15.999 > 11 29 O 0.82414714350685 0.00000000000000 0.33055197277668 15.999 > 13 30 O 0.82414714350685 0.00000000000000 0.83055197277668 15.999 > 13 31 O 0.50000000000000 0.82414714350685 0.20555197277668 15.999 > 15 32 O 0.50000000000000 0.82414714350685 0.70555197277668 15.999 > 15 33 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 33 34 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 33 35 P 0.00000000000000 0.50000000000000 0.37500000000000 30.974 > 35 36 P 0.00000000000000 0.50000000000000 0.87500000000000 30.974 > 35 37 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 33 38 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 33 39 P 0.50000000000000 0.00000000000000 0.12500000000000 30.974 > 35 40 P 0.50000000000000 0.00000000000000 0.62500000000000 30.974 > 35 41 Dy 0.50000000000000 0.00000000000000 0.37500000000000 162.500 > 41 42 Dy 0.50000000000000 0.00000000000000 0.87500000000000 162.500 > 41 43 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 43 44 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 43 45 Dy 0.00000000000000 0.50000000000000 0.12500000000000 162.500 > 41 46 Dy 0.00000000000000 0.50000000000000 0.62500000000000 162.500 > 41 47 Dy 0.50000000000000 0.50000000000000 0.25000000000000 162.500 > 43 48 Dy 0.50000000000000 0.50000000000000 0.75000000000000 162.500 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2193258 0.0000000 0.0000000 0.0000000 3.2193258 0.0000000 0.0000000 0.0000000 3.6168192 -------------------------- Born effective charges -------------------------- 1 O -2.5830053 0.0000000 -0.5329101 0.0000000 -1.0204279 0.0000000 -0.4808712 0.0000000 -2.1494602 2 O -1.0204279 0.0000000 0.0000000 0.0000000 -2.5830053 -0.5329101 0.0000000 -0.4808712 -2.1494602 3 O -1.0204279 0.0000000 0.0000000 0.0000000 -2.5830053 0.5329101 0.0000000 0.4808712 -2.1494602 4 O -2.5830053 0.0000000 0.5329101 0.0000000 -1.0204279 0.0000000 0.4808712 0.0000000 -2.1494602 5 O -1.0204279 0.0000000 0.0000000 0.0000000 -2.5830053 -0.5329101 0.0000000 -0.4808712 -2.1494602 6 O -2.5830053 0.0000000 -0.5329101 0.0000000 -1.0204279 0.0000000 -0.4808712 0.0000000 -2.1494602 7 O -2.5830053 0.0000000 0.5329101 0.0000000 -1.0204279 0.0000000 0.4808712 0.0000000 -2.1494602 8 O -1.0204279 0.0000000 0.0000000 0.0000000 -2.5830053 0.5329101 0.0000000 0.4808712 -2.1494602 9 P 3.3459976 0.0000000 0.0000000 0.0000000 3.3459976 0.0000000 0.0000000 0.0000000 4.4073307 10 P 3.3459976 0.0000000 0.0000000 0.0000000 3.3459976 0.0000000 0.0000000 0.0000000 4.4073307 11 Dy 3.8608686 0.0000000 0.0000000 0.0000000 3.8608686 0.0000000 0.0000000 0.0000000 4.1905100 12 Dy 3.8608686 0.0000000 0.0000000 0.0000000 3.8608686 0.0000000 0.0000000 0.0000000 4.1905100 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (yzy) -0.00000005 (yzy) -0.00000005 (yyz) 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 ... Generalized regular grid: [ 1 7 112 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 8 8 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.80, Number of G-points: 297, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 -0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 3.872 ( -0.000 0.000 -0.000) 0.000 4.265 ( 0.000 -0.000 -0.000) 0.000 5.449 ( 0.000 -0.000 0.000) 0.000 5.449 ( -0.000 0.000 -0.000) 0.000 5.954 ( 0.000 -0.000 -0.000) 0.000 5.954 ( 0.000 0.000 0.000) 0.000 6.669 ( 0.000 0.000 0.000) 0.000 8.064 ( 0.000 -0.000 0.000) 0.000 8.803 ( 0.000 0.000 -0.000) 0.000 8.803 ( -0.000 0.000 0.000) 0.000 8.979 ( 0.000 -0.000 0.000) 0.000 9.347 ( 0.000 0.000 -0.000) 0.000 9.835 ( -0.000 0.000 -0.000) 0.000 9.835 ( 0.000 0.000 -0.000) 0.000 11.867 ( 0.000 -0.000 -0.000) 0.000 14.023 ( -0.000 0.000 0.000) 0.000 14.824 ( 0.000 -0.000 0.000) 0.000 14.824 ( 0.000 0.000 0.000) 0.000 16.141 ( 0.000 0.000 0.000) 0.000 16.508 ( 0.000 0.000 0.000) 0.000 16.508 ( -0.000 0.000 0.000) 0.000 18.173 ( 0.000 0.000 0.000) 0.000 18.789 ( -0.000 0.000 0.000) 0.000 28.613 ( 0.000 -0.000 -0.000) 0.000 28.944 ( 0.000 -0.000 -0.000) 0.000 28.944 ( 0.000 0.000 0.000) 0.000 28.997 ( -0.000 -0.000 -0.000) 0.000 29.740 ( 0.000 -0.000 0.000) 0.000 29.740 ( -0.000 0.000 -0.000) 0.000 30.971 ( 0.000 -0.000 0.000) 0.000 31.013 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 25.349 25.349 0.000) 35.848 1.336 ( 31.496 31.496 0.000) 44.542 1.430 ( 33.534 33.534 0.000) 47.424 3.570 ( 9.597 9.597 0.000) 13.572 4.028 ( 6.966 6.966 0.000) 9.851 4.056 ( 8.188 8.188 0.000) 11.580 4.182 ( -4.051 -4.051 -0.000) 5.729 5.491 ( 1.782 1.782 0.000) 2.520 5.495 ( 2.107 2.107 0.000) 2.980 5.889 ( -3.213 -3.213 -0.000) 4.544 6.634 ( -1.782 -1.782 -0.000) 2.520 7.631 ( -8.737 -8.737 -0.000) 12.356 8.031 ( -1.188 -1.188 -0.000) 1.681 8.783 ( -0.646 -0.646 -0.000) 0.913 8.846 ( 1.900 1.900 0.000) 2.687 8.894 ( -3.906 -3.906 -0.000) 5.525 9.503 ( 6.836 6.836 0.000) 9.668 9.764 ( -3.354 -3.354 -0.000) 4.744 10.266 ( -6.076 -6.076 -0.000) 8.593 11.754 ( -5.360 -5.360 -0.000) 7.580 14.156 ( 6.179 6.179 0.000) 8.738 14.865 ( 1.974 1.974 0.000) 2.792 15.405 ( 3.761 3.761 0.000) 5.319 16.002 ( -5.759 -5.759 -0.000) 8.144 16.331 ( -7.783 -7.783 -0.000) 11.007 16.540 ( 0.513 0.513 0.000) 0.726 18.238 ( 2.634 2.634 0.000) 3.724 18.744 ( -2.040 -2.040 -0.000) 2.886 28.570 ( -1.648 -1.648 -0.000) 2.330 28.924 ( -0.812 -0.812 -0.000) 1.148 28.952 ( -2.095 -2.095 -0.000) 2.963 29.605 ( -5.746 -5.746 -0.000) 8.126 29.897 ( 7.191 7.191 0.000) 10.169 31.083 ( 4.613 4.613 0.000) 6.523 31.086 ( 3.265 3.265 0.000) 4.618 32.510 ( -7.146 -7.146 -0.000) 10.106 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 21.567 21.567 0.000) 30.501 2.580 ( 27.754 27.754 0.000) 39.250 2.748 ( 29.398 29.398 0.000) 41.575 3.930 ( -7.971 -7.971 -0.000) 11.273 4.049 ( 11.722 11.722 0.000) 16.578 4.366 ( 8.071 8.071 0.000) 11.414 4.438 ( 7.861 7.861 0.000) 11.117 5.590 ( 3.583 3.583 0.000) 5.068 5.620 ( 4.156 4.156 0.000) 5.877 5.678 ( -7.099 -7.099 -0.000) 10.040 6.505 ( -4.622 -4.622 -0.000) 6.537 7.150 ( -13.876 -13.876 -0.000) 19.623 8.015 ( 1.036 1.036 0.000) 1.465 8.677 ( -6.201 -6.201 -0.000) 8.770 8.798 ( 2.077 2.077 0.000) 2.938 8.949 ( 3.023 3.023 0.000) 4.275 9.569 ( -5.797 -5.797 -0.000) 8.198 9.759 ( -1.660 -1.660 -0.000) 2.347 10.035 ( 2.230 2.230 0.000) 3.154 11.435 ( -9.749 -9.749 -0.000) 13.787 14.501 ( 9.864 9.864 0.000) 13.950 14.990 ( 4.077 4.077 0.000) 5.766 15.629 ( 6.854 6.854 0.000) 9.693 15.713 ( -7.914 -7.914 -0.000) 11.192 15.939 ( -10.252 -10.252 -0.000) 14.498 16.492 ( -3.124 -3.124 -0.000) 4.418 18.349 ( 2.400 2.400 0.000) 3.394 18.636 ( -2.886 -2.886 -0.000) 4.082 28.518 ( -0.445 -0.445 -0.000) 0.629 28.831 ( -3.574 -3.574 -0.000) 5.055 28.898 ( -0.112 -0.112 -0.000) 0.158 29.332 ( -6.740 -6.740 -0.000) 9.532 30.304 ( 12.034 12.034 0.000) 17.018 31.250 ( 4.118 4.118 0.000) 5.823 31.284 ( 4.364 4.364 0.000) 6.171 32.091 ( -12.583 -12.583 -0.000) 17.795 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.866 ( 16.574 16.574 0.000) 23.439 3.403 ( -3.476 -3.476 -0.000) 4.915 3.704 ( 11.600 11.600 0.000) 16.406 3.823 ( 21.644 21.644 0.000) 30.610 4.224 ( -6.057 -6.057 -0.000) 8.566 4.467 ( -8.059 -8.059 -0.000) 11.397 4.776 ( 12.669 12.669 0.000) 17.917 5.293 ( -11.293 -11.293 -0.000) 15.970 5.881 ( 8.354 8.354 0.000) 11.815 5.908 ( 12.313 12.313 0.000) 17.413 6.241 ( -8.000 -8.000 -0.000) 11.314 6.521 ( -15.834 -15.834 -0.000) 22.392 8.145 ( 5.099 5.099 0.000) 7.210 8.402 ( -6.774 -6.774 -0.000) 9.580 8.995 ( 7.483 7.483 0.000) 10.582 9.100 ( 4.334 4.334 0.000) 6.129 9.315 ( -5.950 -5.950 -0.000) 8.415 9.389 ( -10.729 -10.729 -0.000) 15.173 10.447 ( 12.440 12.440 0.000) 17.593 10.970 ( -12.292 -12.292 -0.000) 17.383 14.934 ( 10.536 10.536 0.000) 14.900 15.208 ( 6.483 6.483 0.000) 9.168 15.352 ( -9.442 -9.442 -0.000) 13.353 15.531 ( -9.002 -9.002 -0.000) 12.731 15.952 ( 8.294 8.294 0.000) 11.730 16.279 ( -6.912 -6.912 -0.000) 9.775 18.436 ( 1.915 1.915 0.000) 2.708 18.523 ( -2.419 -2.419 -0.000) 3.421 28.551 ( 2.021 2.021 0.000) 2.858 28.674 ( -3.669 -3.669 -0.000) 5.189 28.936 ( 2.135 2.135 0.000) 3.020 29.084 ( -4.920 -4.920 -0.000) 6.958 30.869 ( 14.842 14.842 0.000) 20.990 31.389 ( 2.158 2.158 0.000) 3.052 31.408 ( 1.345 1.345 0.000) 1.903 31.503 ( -15.208 -15.208 -0.000) 21.508 ======================= Grid point 7 (5/90) ======================= q-point: ( 0.13 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 0.000 7.424 29.415) 30.337 1.272 ( 0.000 36.067 24.237) 43.455 1.985 ( 0.000 32.219 59.260) 67.452 3.521 ( 0.000 8.937 5.020) 10.250 3.934 ( -0.000 7.041 -1.020) 7.114 3.964 ( -0.000 9.363 -1.100) 9.427 4.372 ( 0.000 -3.132 12.119) 12.517 5.315 ( -0.000 1.897 -11.752) 11.904 5.387 ( -0.000 4.322 -8.021) 9.111 6.061 ( 0.000 -0.117 7.804) 7.805 6.390 ( -0.000 20.666 -25.716) 32.991 6.678 ( 0.000 -1.728 2.421) 2.974 8.671 ( 0.000 -11.723 0.466) 11.732 8.804 ( -0.000 0.163 -0.150) 0.222 8.869 ( -0.000 -2.793 -5.952) 6.575 9.383 ( 0.000 1.475 2.623) 3.009 9.561 ( 0.000 -22.410 24.569) 33.254 9.895 ( 0.000 1.158 3.836) 4.007 10.561 ( 0.000 -22.976 10.831) 25.401 11.773 ( -0.000 -5.321 -3.582) 6.415 14.021 ( -0.000 3.189 -2.777) 4.229 14.853 ( 0.000 -0.288 2.896) 2.910 15.178 ( -0.000 17.842 -7.176) 19.231 15.888 ( -0.000 -5.520 -15.457) 16.413 16.473 ( -0.000 -2.487 -1.929) 3.148 16.474 ( -0.000 0.612 -3.662) 3.713 18.720 ( 0.000 -22.221 23.888) 32.626 18.952 ( 0.000 -1.079 13.978) 14.019 28.603 ( 0.000 -2.042 1.242) 2.390 28.902 ( -0.000 -2.557 -5.534) 6.097 28.974 ( 0.000 -1.178 3.928) 4.100 29.683 ( -0.000 11.045 -11.465) 15.920 29.723 ( -0.000 1.525 -3.130) 3.481 29.763 ( -0.000 30.160 -29.024) 41.857 31.005 ( -0.000 3.365 -4.029) 5.249 33.882 ( 0.000 -42.906 40.356) 58.902 ======================= Grid point 8 (6/90) ======================= q-point: ( 0.13 -0.01 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 39.536 11.355 10.866) 42.545 2.104 ( 17.740 25.043 25.503) 39.904 2.901 ( 4.207 43.726 29.949) 53.166 3.847 ( 7.859 12.723 0.907) 14.982 4.191 ( -3.571 -0.966 6.003) 7.052 4.232 ( 5.364 9.833 2.536) 11.484 4.267 ( 4.410 7.667 2.496) 9.190 5.412 ( 2.569 2.665 -8.841) 9.584 5.468 ( 3.928 0.529 -4.890) 6.294 5.951 ( -8.595 -0.410 6.204) 10.609 6.599 ( -2.186 -3.887 2.015) 4.894 6.734 ( 3.735 1.488 -31.225) 31.483 8.341 ( -5.870 -9.009 9.138) 14.111 8.699 ( -4.404 -3.308 -5.158) 7.546 8.829 ( 0.016 -1.005 1.247) 1.602 9.144 ( -3.619 -4.182 16.797) 17.684 9.588 ( 9.633 -3.899 5.779) 11.891 9.848 ( -5.214 3.892 3.720) 7.495 10.146 ( -2.285 -14.387 6.650) 16.013 11.558 ( -5.064 -9.943 -3.103) 11.582 14.225 ( 5.238 9.973 -7.928) 13.775 14.903 ( 4.879 -0.164 2.112) 5.319 15.486 ( -0.111 11.964 -4.790) 12.888 15.690 ( -2.878 -9.570 -11.590) 15.304 16.272 ( -5.392 -9.747 6.049) 12.675 16.483 ( -1.291 0.066 -4.182) 4.377 18.469 ( -0.441 -2.120 13.470) 13.643 18.866 ( -5.299 -0.898 12.870) 13.948 28.532 ( -1.809 -1.819 0.040) 2.566 28.807 ( -2.471 -3.863 -6.621) 8.054 28.952 ( 0.779 -1.427 4.741) 5.012 29.520 ( -7.680 -3.821 1.645) 8.734 29.973 ( 12.309 4.568 -4.920) 14.021 30.487 ( 8.638 16.432 -39.556) 43.696 31.136 ( 5.104 3.687 -2.059) 6.625 33.041 ( -14.917 -18.906 38.892) 45.744 ======================= Grid point 9 (7/90) ======================= q-point: ( 0.13 -0.01 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.572 ( 28.130 15.862 5.524) 32.764 3.000 ( 31.642 11.077 18.614) 38.345 3.799 ( 0.125 24.973 16.019) 29.669 3.875 ( -7.896 0.720 5.845) 9.850 4.250 ( 4.343 1.903 3.423) 5.848 4.465 ( 7.799 -1.152 2.375) 8.234 4.638 ( 4.296 13.865 0.389) 14.520 5.441 ( -5.186 -2.686 -5.530) 8.043 5.603 ( 8.513 2.154 -3.847) 9.587 5.803 ( -5.153 5.636 -3.081) 8.234 6.418 ( -4.371 -6.896 2.408) 8.512 6.610 ( -6.068 -8.100 -12.820) 16.334 8.196 ( -0.966 1.876 7.977) 8.251 8.521 ( -4.169 -5.250 -1.494) 6.868 8.875 ( 2.999 3.394 0.586) 4.567 9.079 ( -0.136 0.064 4.508) 4.511 9.494 ( -4.143 -5.340 5.162) 8.504 9.670 ( -5.022 -13.098 8.212) 16.255 10.196 ( 10.281 9.645 -0.118) 14.097 11.169 ( -8.945 -12.845 -2.177) 15.804 14.591 ( 8.542 10.052 -9.699) 16.374 15.035 ( 5.809 0.992 -2.138) 6.269 15.413 ( -1.657 -10.512 -4.835) 11.688 15.640 ( -3.796 1.393 -6.034) 7.264 16.012 ( -2.940 -0.023 8.773) 9.252 16.393 ( -6.128 -1.320 -2.257) 6.662 18.490 ( 1.217 1.755 7.757) 8.045 18.724 ( -5.717 -1.125 11.148) 12.579 28.486 ( -0.395 0.034 -2.710) 2.738 28.660 ( -3.565 -3.545 -6.839) 8.488 28.969 ( 2.440 0.326 6.161) 6.634 29.277 ( -6.072 -5.050 5.413) 9.575 30.358 ( 14.739 3.525 -11.468) 19.005 30.824 ( 1.630 6.752 -31.669) 32.422 31.341 ( 10.538 -0.353 4.576) 11.494 32.431 ( -18.562 -6.397 29.848) 35.726 ======================= Grid point 10 (8/90) ======================= q-point: ( 0.13 -0.01 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.283 ( 1.605 -1.605 8.897) 9.182 3.363 ( -1.098 1.098 10.792) 10.903 3.833 ( 11.061 -11.061 3.464) 16.021 3.878 ( 14.044 -14.044 9.232) 21.902 4.371 ( -6.185 6.185 1.914) 8.954 4.488 ( -7.369 7.369 11.676) 15.650 5.031 ( -1.724 1.724 -2.665) 3.612 5.120 ( -5.572 5.572 1.486) 8.019 5.840 ( 0.778 -0.778 -13.179) 13.225 5.890 ( -1.738 1.738 -15.427) 15.621 6.209 ( 4.316 -4.316 4.411) 7.530 6.380 ( -3.657 3.657 7.230) 8.890 8.310 ( 0.009 -0.009 3.603) 3.603 8.329 ( -0.930 0.930 4.001) 4.212 9.025 ( 1.016 -1.016 -3.687) 3.957 9.080 ( -1.327 1.327 -3.693) 4.142 9.377 ( 1.360 -1.360 10.935) 11.102 9.392 ( 0.663 -0.663 9.245) 9.292 10.634 ( 3.594 -3.594 -3.388) 6.108 10.722 ( -0.607 0.607 0.856) 1.213 14.909 ( 3.089 -3.089 -9.327) 10.300 15.004 ( -0.599 0.599 -12.941) 12.968 15.389 ( 3.461 -3.461 5.651) 7.476 15.436 ( 1.057 -1.057 -0.958) 1.775 16.121 ( -1.655 1.655 -1.671) 2.876 16.230 ( -5.601 5.601 3.815) 8.792 18.548 ( 0.518 -0.518 6.886) 6.925 18.623 ( -3.100 3.100 10.203) 11.105 28.511 ( 0.724 -0.724 -5.912) 6.000 28.553 ( -1.224 1.224 -4.963) 5.256 29.066 ( 1.126 -1.126 6.736) 6.922 29.090 ( -0.075 0.075 6.981) 6.982 30.596 ( 7.655 -7.655 -20.843) 23.487 30.885 ( -4.060 4.060 -25.490) 26.129 31.487 ( 13.081 -13.081 13.555) 22.934 32.115 ( -14.494 14.494 23.912) 31.495 ======================= Grid point 15 (9/90) ======================= q-point: ( 0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 0.000 6.794 26.489) 27.346 2.478 ( 0.000 31.925 22.686) 39.165 3.664 ( 0.000 21.733 38.749) 44.428 3.727 ( -0.000 5.461 -4.709) 7.211 4.183 ( 0.000 14.988 4.011) 15.516 4.213 ( 0.000 13.805 5.918) 15.020 4.567 ( 0.000 -4.167 13.712) 14.331 5.142 ( -0.000 1.796 -7.100) 7.324 5.402 ( 0.000 5.776 0.378) 5.788 6.178 ( -0.000 -1.965 -13.281) 13.426 6.199 ( 0.000 1.443 3.017) 3.345 6.689 ( 0.000 -3.376 3.804) 5.086 8.423 ( -0.000 -7.024 -3.348) 7.781 8.701 ( -0.000 -2.584 -3.127) 4.057 8.804 ( -0.000 0.182 -0.172) 0.250 9.526 ( 0.000 -13.295 6.503) 14.800 9.538 ( 0.000 4.365 6.322) 7.682 10.003 ( 0.000 0.726 3.719) 3.789 10.220 ( -0.000 -15.832 -3.474) 16.209 11.517 ( -0.000 -9.019 -5.792) 10.719 14.058 ( -0.000 5.927 -2.830) 6.568 14.922 ( 0.000 -0.536 4.281) 4.314 15.369 ( -0.000 -0.644 -14.408) 14.423 15.461 ( -0.000 7.371 -3.789) 8.288 16.327 ( -0.000 -6.273 -2.547) 6.771 16.396 ( -0.000 1.152 -5.223) 5.348 18.778 ( 0.000 -9.062 12.550) 15.480 19.242 ( 0.000 -0.459 13.841) 13.849 28.586 ( 0.000 -2.336 1.367) 2.707 28.714 ( -0.000 -4.208 -4.392) 6.082 29.047 ( 0.000 -2.219 6.136) 6.525 29.666 ( -0.000 -0.315 -0.972) 1.022 29.679 ( -0.000 2.798 -5.159) 5.869 29.756 ( -0.000 17.755 -19.598) 26.444 30.993 ( -0.000 4.556 -4.918) 6.704 33.822 ( 0.000 -21.636 18.764) 28.639 ======================= Grid point 16 (10/90) ======================= q-point: ( 0.27 -0.02 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 31.976 7.929 17.509) 37.308 3.116 ( 6.973 21.421 22.033) 31.510 3.902 ( 4.638 8.573 -7.107) 12.063 4.078 ( -0.052 2.768 5.554) 6.205 4.423 ( 2.624 -0.332 6.163) 6.707 4.547 ( 0.871 16.198 21.675) 27.073 4.562 ( 2.793 11.729 9.680) 15.462 5.256 ( 4.696 2.268 -8.454) 9.933 5.476 ( 1.592 1.590 3.512) 4.171 5.916 ( -12.348 -2.836 -9.001) 15.542 6.332 ( 4.073 -2.699 -5.877) 7.643 6.608 ( -1.267 -1.663 4.570) 5.026 8.350 ( -0.340 -0.042 0.616) 0.705 8.546 ( -6.321 -1.980 -2.013) 6.923 8.860 ( 2.390 1.381 1.387) 3.089 9.243 ( -2.892 -7.572 4.817) 9.429 9.664 ( 1.451 -1.063 7.786) 7.991 9.843 ( -1.270 -12.304 2.235) 12.570 10.067 ( 3.327 2.038 1.026) 4.035 11.251 ( -4.785 -11.255 -3.612) 12.752 14.273 ( 3.974 9.764 -7.473) 12.922 14.937 ( 2.066 -1.237 1.517) 2.846 15.232 ( 0.457 -7.488 -12.204) 14.325 15.620 ( -2.774 4.862 -1.769) 5.870 16.162 ( -0.750 -6.083 1.600) 6.334 16.417 ( -1.175 1.565 -3.894) 4.358 18.675 ( 0.290 -1.327 10.266) 10.355 19.151 ( -6.789 -0.431 14.107) 15.661 28.497 ( -3.444 -1.681 -0.595) 3.878 28.603 ( -3.598 -2.299 -4.557) 6.245 29.047 ( 3.896 -1.716 7.102) 8.280 29.495 ( -6.617 -2.847 2.144) 7.516 29.893 ( 8.803 2.248 -8.755) 12.617 30.142 ( 6.108 10.470 -23.150) 26.132 31.148 ( 9.273 0.639 -1.632) 9.437 33.332 ( -13.355 -10.029 21.364) 27.117 ======================= Grid point 17 (11/90) ======================= q-point: ( 0.27 -0.02 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.962 ( 34.870 8.001 9.229) 36.947 3.596 ( 8.629 0.523 13.461) 15.998 3.779 ( -6.195 -9.670 2.739) 11.806 4.081 ( 1.706 -10.273 7.789) 13.004 4.387 ( 3.522 0.331 -0.929) 3.657 4.855 ( -0.557 10.706 4.383) 11.582 4.978 ( 4.962 11.819 17.740) 21.887 5.338 ( -3.958 1.041 -0.762) 4.163 5.558 ( -0.792 4.786 -8.035) 9.386 5.651 ( -6.854 0.124 -10.688) 12.698 6.232 ( 1.049 -7.866 1.136) 8.017 6.595 ( -2.604 2.916 5.493) 6.742 8.360 ( -0.073 0.898 2.387) 2.551 8.424 ( -1.620 -1.768 -0.677) 2.492 8.964 ( 1.654 3.048 1.272) 3.693 9.101 ( -1.853 -0.889 1.101) 2.332 9.568 ( -3.081 -1.523 7.904) 8.619 9.599 ( -1.034 -7.628 6.749) 10.238 10.335 ( 11.411 3.911 -2.812) 12.386 10.891 ( -7.858 -8.472 0.454) 11.564 14.575 ( 6.352 7.802 -10.263) 14.372 14.845 ( -4.133 -5.986 -7.426) 10.395 15.226 ( 7.517 -0.911 -3.785) 8.465 15.503 ( -2.605 -7.605 1.292) 8.141 16.120 ( -1.570 2.681 -0.604) 3.165 16.408 ( -3.590 2.785 0.325) 4.555 18.698 ( 1.241 0.769 8.983) 9.101 19.001 ( -7.703 2.306 13.104) 15.375 28.413 ( -2.049 -0.249 -3.258) 3.857 28.504 ( -3.585 0.754 -4.269) 5.625 29.134 ( 5.236 0.729 7.748) 9.380 29.302 ( -3.904 -4.738 6.126) 8.673 30.073 ( 6.211 -1.197 -14.604) 15.915 30.385 ( 2.428 3.707 -22.569) 22.999 31.352 ( 16.490 -9.208 4.502) 19.416 32.936 ( -18.263 6.238 19.485) 27.424 ======================= Grid point 21 (12/90) ======================= q-point: ( 0.27 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( -15.200 15.200 24.839) 32.849 1.905 ( -21.807 21.807 21.226) 37.438 3.383 ( -7.656 7.656 48.606) 49.797 3.739 ( -7.843 7.843 12.154) 16.454 3.957 ( -7.106 7.106 -5.786) 11.596 4.066 ( -10.196 10.196 4.992) 15.259 4.597 ( 5.106 -5.106 12.549) 14.478 5.212 ( -3.601 3.601 -8.051) 9.526 5.249 ( -4.849 4.849 -0.176) 6.859 6.077 ( 4.489 -4.489 1.325) 6.485 6.288 ( -4.311 4.311 -5.162) 7.989 6.725 ( 1.940 -1.940 3.788) 4.677 8.589 ( 2.706 -2.706 -10.059) 10.762 8.612 ( 7.817 -7.817 0.735) 11.080 8.842 ( -0.888 0.888 -0.064) 1.258 9.455 ( 0.657 -0.657 6.144) 6.214 9.796 ( 3.136 -3.136 3.589) 5.705 9.917 ( 3.635 -3.635 5.395) 7.452 10.430 ( 5.593 -5.593 -9.804) 12.597 11.612 ( 4.907 -4.907 -6.537) 9.533 14.014 ( -0.902 0.902 0.387) 1.333 14.955 ( -0.936 0.936 3.179) 3.444 15.217 ( -8.132 8.132 0.345) 11.505 15.474 ( 2.863 -2.863 -18.408) 18.848 16.377 ( -0.039 0.039 -4.939) 4.939 16.394 ( 0.391 -0.391 -4.514) 4.547 18.946 ( 8.670 -8.670 10.917) 16.418 19.196 ( 2.640 -2.640 14.540) 15.011 28.595 ( 2.979 -2.979 1.316) 4.413 28.763 ( 3.806 -3.806 -3.972) 6.689 29.098 ( -0.031 0.031 6.944) 6.944 29.501 ( -9.532 9.532 -13.300) 18.937 29.595 ( -2.514 2.514 -2.372) 4.274 29.749 ( -5.605 5.605 -5.730) 9.780 30.951 ( -5.415 5.415 -5.799) 9.606 34.087 ( 19.036 -19.036 13.924) 30.309 ======================= Grid point 22 (13/90) ======================= q-point: ( 0.40 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 0.000 4.849 19.672) 20.261 3.470 ( 0.000 21.782 15.841) 26.933 3.577 ( -0.000 0.866 -12.959) 12.988 4.132 ( -0.000 3.426 -0.348) 3.444 4.513 ( 0.000 -5.393 3.667) 6.522 4.574 ( 0.000 11.033 3.230) 11.497 5.103 ( -0.000 1.789 -1.176) 2.141 5.207 ( 0.000 10.473 29.011) 30.844 5.582 ( 0.000 2.995 6.046) 6.748 5.832 ( -0.000 -5.050 -9.320) 10.601 6.227 ( -0.000 0.042 -1.373) 1.374 6.710 ( 0.000 -1.628 3.344) 3.720 8.277 ( -0.000 -0.284 -3.922) 3.932 8.680 ( 0.000 1.895 1.415) 2.365 8.807 ( -0.000 0.315 -0.077) 0.324 9.286 ( -0.000 -10.468 -3.298) 10.975 9.796 ( 0.000 5.374 7.494) 9.222 9.853 ( -0.000 -9.891 -3.153) 10.381 10.047 ( 0.000 -1.084 0.026) 1.084 11.221 ( -0.000 -7.411 -3.939) 8.393 14.126 ( -0.000 5.138 -2.583) 5.751 14.969 ( -0.000 -4.556 -9.925) 10.921 14.994 ( 0.000 -0.487 3.298) 3.334 15.644 ( 0.000 5.512 0.079) 5.513 16.160 ( -0.000 -4.341 -1.260) 4.520 16.320 ( -0.000 1.048 -4.002) 4.137 18.854 ( 0.000 -2.788 6.292) 6.882 19.468 ( 0.000 -0.265 8.032) 8.036 28.522 ( -0.000 -3.031 -1.256) 3.281 28.623 ( 0.000 -0.403 0.075) 0.410 29.125 ( 0.000 -2.318 5.605) 6.065 29.630 ( -0.000 2.846 -5.151) 5.885 29.633 ( -0.000 -1.952 -0.010) 1.952 29.698 ( -0.000 7.771 -10.753) 13.267 30.981 ( -0.000 1.798 -2.893) 3.406 33.792 ( 0.000 -8.467 9.035) 12.382 ======================= Grid point 23 (14/90) ======================= q-point: ( 0.40 -0.03 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 26.463 4.624 13.840) 30.220 3.591 ( 1.257 1.921 -8.692) 8.990 3.848 ( 5.707 -7.939 1.985) 9.977 4.029 ( 1.529 -4.205 1.737) 4.800 4.410 ( 1.872 -6.174 7.305) 9.746 4.771 ( 1.718 5.302 -4.493) 7.159 5.201 ( 0.990 6.440 -4.540) 7.942 5.405 ( 1.429 8.936 16.511) 18.829 5.642 ( -0.029 1.314 7.712) 7.823 5.685 ( -8.665 -0.071 -5.485) 10.256 6.208 ( 1.546 -4.402 -0.224) 4.671 6.713 ( -0.560 2.562 3.049) 4.022 8.295 ( 2.493 -0.982 -3.134) 4.123 8.526 ( -9.095 -1.116 -0.610) 9.183 8.942 ( 5.071 0.808 1.040) 5.239 9.142 ( -0.116 -1.600 1.031) 1.906 9.697 ( -0.386 -3.003 3.203) 4.407 9.835 ( -4.772 0.197 7.419) 8.823 10.090 ( 6.962 -0.417 -2.480) 7.403 11.044 ( -4.522 -4.056 1.777) 6.329 14.275 ( 3.530 4.466 -7.806) 9.661 14.836 ( -3.755 -2.565 -3.325) 5.634 15.041 ( 4.401 -0.837 0.077) 4.481 15.578 ( -2.012 -7.199 1.405) 7.606 16.142 ( -1.112 2.257 -0.354) 2.541 16.373 ( 1.950 1.636 -3.826) 4.595 18.847 ( 0.485 1.139 6.327) 6.447 19.392 ( -6.573 0.809 8.089) 10.455 28.443 ( -3.378 -0.038 -0.531) 3.420 28.557 ( -6.104 1.171 -0.560) 6.241 29.159 ( 6.388 -1.358 6.360) 9.116 29.473 ( -4.014 -4.050 2.153) 6.095 29.740 ( 2.790 1.133 -8.288) 8.818 29.914 ( 5.859 3.648 -13.053) 14.766 31.075 ( 11.627 -5.463 -0.570) 12.859 33.593 ( -12.118 2.837 11.518) 16.957 ======================= Grid point 24 (15/90) ======================= q-point: (-0.60 -0.03 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.255 ( 15.215 -15.215 5.771) 22.278 3.291 ( 13.744 -13.744 8.927) 21.388 3.669 ( 1.148 -1.148 -9.644) 9.780 4.106 ( 6.783 -6.783 -11.155) 14.712 4.377 ( 2.042 -2.042 18.832) 19.052 4.849 ( 0.457 -0.457 -8.493) 8.518 5.367 ( -4.677 4.677 -11.346) 13.134 5.474 ( -4.781 4.781 2.876) 7.348 5.591 ( 0.110 -0.110 16.476) 16.476 5.635 ( -6.076 6.076 -0.721) 8.622 6.153 ( 4.563 -4.563 3.214) 7.209 6.747 ( -2.337 2.337 2.602) 4.206 8.335 ( 1.283 -1.283 -1.990) 2.693 8.380 ( -0.928 0.928 -2.241) 2.597 8.972 ( 1.148 -1.148 -1.204) 2.021 9.181 ( -0.603 0.603 4.487) 4.568 9.711 ( -3.050 3.050 6.950) 8.180 9.712 ( -1.894 1.894 6.003) 6.574 10.190 ( 6.943 -6.943 -4.458) 10.784 10.935 ( -3.452 3.452 6.079) 7.796 14.381 ( 1.819 -1.819 -11.339) 11.627 14.754 ( -2.497 2.497 0.409) 3.555 15.102 ( 2.723 -2.723 -2.838) 4.784 15.439 ( 4.652 -4.652 3.717) 7.557 16.156 ( -2.502 2.502 -0.551) 3.582 16.420 ( -0.147 0.147 -2.954) 2.962 18.877 ( -0.391 0.391 6.761) 6.784 19.312 ( -5.630 5.630 7.498) 10.936 28.409 ( -3.313 3.313 0.274) 4.694 28.490 ( -3.596 3.596 -1.724) 5.370 29.277 ( 2.697 -2.697 5.563) 6.745 29.327 ( 2.663 -2.663 5.029) 6.282 29.784 ( 1.026 -1.026 -9.956) 10.061 30.020 ( 1.519 -1.519 -14.321) 14.481 31.158 ( 13.786 -13.786 1.424) 19.548 33.481 ( -13.329 13.329 11.944) 22.316 ======================= Grid point 27 (16/90) ======================= q-point: ( 0.40 -0.03 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( -4.314 25.238 20.372) 32.720 2.944 ( -30.356 4.038 17.244) 35.145 3.632 ( -2.206 5.261 -7.247) 9.223 3.984 ( -9.813 3.651 -5.739) 11.940 4.383 ( -11.451 5.770 8.861) 15.586 4.635 ( 5.770 0.230 7.926) 9.807 4.922 ( -12.558 0.763 30.350) 32.855 5.175 ( -0.088 4.795 5.514) 7.308 5.483 ( -7.050 1.461 5.174) 8.866 5.902 ( 8.699 -7.182 -5.019) 12.347 6.242 ( -1.585 2.675 -3.774) 4.890 6.750 ( 3.038 -1.628 3.459) 4.883 8.329 ( 2.881 1.684 -5.488) 6.423 8.522 ( 1.224 -9.282 -1.308) 9.453 8.868 ( -0.655 2.688 1.197) 3.014 9.472 ( 8.463 -4.099 -1.845) 9.583 9.757 ( -3.244 6.470 1.330) 7.359 9.941 ( 3.196 -6.324 -0.661) 7.116 10.129 ( 4.526 1.254 -4.976) 6.843 11.329 ( 7.181 -4.440 -7.265) 11.138 14.075 ( -2.782 2.376 1.559) 3.977 14.965 ( 2.145 -2.704 -3.594) 4.983 15.107 ( 2.218 3.272 -6.866) 7.923 15.436 ( -9.773 -0.279 0.224) 9.780 16.265 ( 3.077 0.669 -3.210) 4.497 16.314 ( -0.912 0.807 -2.355) 2.651 18.950 ( 6.193 -1.269 5.357) 8.286 19.405 ( 1.372 -5.808 8.519) 10.401 28.544 ( 3.711 -4.083 -0.287) 5.525 28.602 ( 3.959 -5.086 -1.931) 6.728 29.219 ( 1.211 3.665 5.067) 6.370 29.453 ( -4.985 -1.580 -4.587) 6.956 29.626 ( -4.184 3.073 -3.305) 6.154 29.735 ( -3.496 6.174 -3.929) 8.110 30.994 ( -8.147 9.783 -4.131) 13.385 33.912 ( 15.704 -12.828 5.790) 21.088 ======================= Grid point 29 (17/90) ======================= q-point: (-0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( -0.000 -0.299 -2.908) 2.924 3.405 ( 0.000 0.355 0.217) 0.416 3.718 ( -0.000 -13.129 -7.950) 15.348 4.093 ( 0.000 -7.962 2.983) 8.503 4.520 ( 0.000 4.907 3.481) 6.016 4.652 ( -0.000 -3.373 -4.240) 5.418 5.122 ( -0.000 2.579 -2.404) 3.526 5.601 ( 0.000 -3.262 0.573) 3.312 5.660 ( -0.000 -0.153 -6.670) 6.671 5.712 ( 0.000 3.826 1.288) 4.037 6.196 ( 0.000 -1.494 1.067) 1.836 6.749 ( -0.000 1.927 -0.291) 1.949 8.229 ( 0.000 -0.479 0.209) 0.523 8.700 ( -0.000 -2.822 -0.522) 2.870 8.809 ( -0.000 0.201 -0.277) 0.342 9.191 ( 0.000 4.518 4.237) 6.194 9.782 ( 0.000 3.500 3.372) 4.860 9.927 ( -0.000 -5.213 -5.135) 7.318 10.012 ( 0.000 2.850 3.837) 4.780 11.145 ( 0.000 1.927 3.187) 3.724 14.126 ( -0.000 -0.035 -2.655) 2.655 14.843 ( 0.000 0.963 1.962) 2.185 15.028 ( 0.000 -0.032 0.303) 0.305 15.636 ( 0.000 -7.062 1.142) 7.153 16.142 ( 0.000 3.544 -0.011) 3.544 16.281 ( -0.000 0.123 -0.662) 0.673 18.916 ( 0.000 2.077 0.403) 2.116 19.552 ( 0.000 0.144 0.037) 0.149 28.496 ( 0.000 1.083 1.242) 1.648 28.632 ( -0.000 1.387 -0.638) 1.526 29.175 ( 0.000 -0.608 1.860) 1.957 29.571 ( 0.000 -5.833 2.116) 6.205 29.588 ( -0.000 0.820 -2.245) 2.390 29.662 ( -0.000 2.839 -3.377) 4.412 30.941 ( 0.000 -3.474 0.798) 3.565 33.865 ( 0.000 4.813 1.760) 5.124 ======================= Grid point 30 (18/90) ======================= q-point: (-0.46 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( 24.266 -0.867 -8.426) 25.702 3.252 ( 0.984 -26.200 -10.902) 28.395 3.510 ( 6.308 -2.594 1.436) 6.971 3.867 ( 2.184 -11.967 3.046) 12.540 4.582 ( 4.270 -6.412 -10.462) 12.992 4.652 ( -0.682 5.689 6.417) 8.603 5.203 ( -0.502 3.882 -8.042) 8.944 5.519 ( 3.453 -5.266 -5.126) 8.120 5.602 ( 0.428 -4.921 -11.922) 12.905 5.806 ( -6.158 9.350 3.891) 11.853 6.165 ( 1.604 -2.826 3.546) 4.810 6.798 ( -1.187 3.022 -0.873) 3.362 8.260 ( 2.116 1.096 0.647) 2.469 8.492 ( -9.325 0.328 1.390) 9.434 8.897 ( 3.380 -1.061 -1.550) 3.867 9.315 ( 1.043 3.986 10.151) 10.955 9.797 ( 0.091 -1.687 -1.100) 2.016 9.902 ( -1.926 3.146 2.144) 4.267 10.050 ( 1.398 -0.172 3.250) 3.542 11.171 ( -3.781 4.339 7.812) 9.703 14.154 ( 1.826 -0.152 -6.148) 6.416 14.851 ( -2.300 2.257 4.194) 5.289 15.050 ( 1.996 -0.254 1.445) 2.477 15.429 ( 1.390 -9.814 1.472) 10.021 16.205 ( -1.166 2.322 1.462) 2.981 16.321 ( 2.219 0.164 -2.607) 3.428 18.983 ( -0.531 3.545 2.041) 4.125 19.504 ( -5.252 2.216 -0.693) 5.743 28.514 ( -3.005 4.702 2.109) 5.965 28.589 ( -6.705 2.487 -0.102) 7.152 29.241 ( 6.446 -0.301 2.895) 7.072 29.400 ( -1.262 -6.698 1.759) 7.040 29.629 ( 0.850 0.233 -3.697) 3.801 29.746 ( 4.190 -1.113 -5.518) 7.017 30.925 ( 9.907 -9.220 1.964) 13.675 33.920 ( -10.763 11.680 4.647) 16.548 ======================= Grid point 33 (19/90) ======================= q-point: ( 0.54 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.685 ( -0.370 24.733 3.055) 24.924 3.445 ( -0.574 3.695 0.586) 3.785 3.795 ( -13.343 6.688 6.442) 16.257 4.082 ( -7.096 -0.936 -3.155) 7.822 4.537 ( 4.198 1.566 -3.076) 5.435 4.682 ( -2.533 2.615 3.911) 5.343 5.127 ( 2.419 0.239 2.220) 3.293 5.604 ( 2.700 -2.247 -0.823) 3.608 5.636 ( -1.571 -2.304 -0.414) 2.819 5.678 ( 0.121 -0.909 5.449) 5.525 6.220 ( -1.837 2.450 -1.357) 3.350 6.740 ( 1.902 -0.909 0.472) 2.160 8.260 ( -0.683 2.734 -0.193) 2.825 8.514 ( -1.187 -9.783 -0.041) 9.855 8.934 ( -2.194 4.574 1.582) 5.314 9.196 ( 5.463 0.217 -4.112) 6.841 9.755 ( 2.455 -1.062 -2.768) 3.849 9.911 ( -1.151 -4.674 1.056) 4.928 10.062 ( -0.703 6.545 -0.431) 6.597 11.096 ( 2.207 -4.636 -3.129) 6.013 14.165 ( -0.521 3.609 2.608) 4.483 14.813 ( 1.117 -2.858 -1.787) 3.551 15.054 ( -0.067 2.407 -0.513) 2.462 15.595 ( -4.970 -3.715 -0.317) 6.213 16.158 ( 1.717 1.698 -1.338) 2.761 16.314 ( 0.312 2.515 1.183) 2.797 18.920 ( 1.896 0.356 -0.331) 1.957 19.476 ( 0.544 -6.849 0.111) 6.871 28.449 ( 1.485 -3.929 -0.936) 4.303 28.548 ( 1.160 -6.596 0.267) 6.702 29.247 ( -0.194 5.467 -1.134) 5.587 29.491 ( -1.922 -3.019 -0.122) 3.581 29.640 ( -1.036 2.020 0.571) 2.341 29.751 ( 0.373 5.954 2.452) 6.450 31.082 ( -4.594 13.536 -1.076) 14.335 33.727 ( 5.520 -13.000 -1.389) 14.192 ======================= Grid point 34 (20/90) ======================= q-point: ( 0.54 -0.04 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.185 ( -13.993 13.993 13.046) 23.702 3.364 ( -16.068 16.068 4.326) 23.132 3.616 ( -4.835 4.835 -5.086) 8.522 3.968 ( -6.918 6.918 -0.841) 9.820 4.624 ( 2.059 -2.059 -4.379) 5.259 4.683 ( -4.574 4.574 7.497) 9.901 5.177 ( 2.280 -2.280 6.063) 6.867 5.564 ( 0.270 -0.270 -4.426) 4.442 5.640 ( 7.474 -7.474 -0.767) 10.598 5.646 ( -2.920 2.920 12.477) 13.143 6.224 ( -3.949 3.949 -3.482) 6.581 6.760 ( 2.424 -2.424 1.271) 3.657 8.307 ( -1.609 1.609 -0.309) 2.296 8.362 ( 2.001 -2.001 -0.554) 2.883 8.938 ( -1.204 1.204 1.842) 2.509 9.294 ( 3.669 -3.669 -5.782) 7.769 9.801 ( 0.879 -0.879 -3.159) 3.394 9.812 ( 4.543 -4.543 -2.411) 6.862 10.131 ( -5.512 5.512 1.173) 7.883 11.066 ( 5.800 -5.800 -6.468) 10.446 14.208 ( -3.192 3.192 5.313) 6.971 14.790 ( 3.367 -3.367 -3.443) 5.876 15.095 ( -1.949 1.949 -1.711) 3.245 15.465 ( -1.920 1.920 0.541) 2.768 16.197 ( -0.406 0.406 -3.834) 3.877 16.355 ( -0.891 0.891 2.786) 3.058 18.963 ( 1.359 -1.359 -1.055) 2.192 19.382 ( 5.515 -5.515 0.831) 7.844 28.435 ( 4.438 -4.438 -2.066) 6.607 28.465 ( 4.179 -4.179 0.727) 5.955 29.343 ( -1.694 1.694 -0.028) 2.396 29.403 ( -2.417 2.417 -2.382) 4.166 29.656 ( -1.880 1.880 1.774) 3.196 29.819 ( -2.286 2.286 4.294) 5.376 31.203 ( -15.456 15.456 -2.647) 22.018 33.631 ( 15.681 -15.681 -2.394) 22.305 ======================= Grid point 36 (21/90) ======================= q-point: (-0.33 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( -0.000 -4.094 -22.718) 23.084 2.909 ( -0.000 -31.060 -18.954) 36.386 3.566 ( 0.000 0.146 9.578) 9.580 3.949 ( 0.000 -11.469 2.852) 11.818 4.319 ( -0.000 -12.889 -8.739) 15.572 4.619 ( -0.000 3.856 -13.169) 13.722 4.948 ( -0.000 -12.191 -30.519) 32.864 5.096 ( -0.000 0.777 -2.364) 2.488 5.471 ( -0.000 -7.863 -4.997) 9.317 5.988 ( 0.000 8.161 6.713) 10.567 6.205 ( 0.000 -1.511 1.793) 2.345 6.767 ( -0.000 3.195 -3.247) 4.555 8.310 ( 0.000 3.396 5.874) 6.786 8.667 ( 0.000 1.174 0.679) 1.356 8.806 ( -0.000 0.206 -0.363) 0.418 9.525 ( 0.000 11.629 6.906) 13.525 9.671 ( -0.000 -6.155 -6.391) 8.873 10.056 ( 0.000 7.953 9.170) 12.138 10.067 ( -0.000 0.821 -1.763) 1.945 11.376 ( 0.000 7.032 7.523) 10.298 14.051 ( -0.000 -1.419 -1.936) 2.401 15.003 ( -0.000 0.360 -2.944) 2.966 15.059 ( 0.000 3.816 12.556) 13.123 15.442 ( 0.000 -12.353 0.407) 12.360 16.258 ( 0.000 3.538 3.096) 4.701 16.302 ( 0.000 -0.674 3.153) 3.225 18.963 ( -0.000 7.374 -5.001) 8.910 19.474 ( -0.000 0.385 -8.017) 8.026 28.595 ( 0.000 3.713 1.146) 3.886 28.664 ( 0.000 3.503 0.316) 3.517 29.165 ( -0.000 1.438 -3.856) 4.115 29.496 ( 0.000 -10.118 6.409) 11.977 29.584 ( 0.000 -1.536 2.774) 3.171 29.649 ( 0.000 -1.336 0.325) 1.375 30.888 ( 0.000 -6.443 4.708) 7.979 34.053 ( -0.000 15.496 -4.510) 16.139 ======================= Grid point 37 (22/90) ======================= q-point: (-0.33 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( 12.282 -12.282 -23.134) 28.929 2.348 ( 17.074 -17.074 -20.419) 31.623 3.607 ( 0.655 -0.655 4.763) 4.852 3.796 ( 6.820 -6.820 9.008) 13.198 4.164 ( 8.666 -8.666 -12.197) 17.291 4.665 ( 7.943 -7.943 -44.385) 45.784 4.781 ( -5.278 5.278 -4.891) 8.924 5.171 ( 1.554 -1.554 -4.877) 5.350 5.331 ( 5.991 -5.991 -5.683) 10.202 6.053 ( -5.552 5.552 3.091) 8.438 6.207 ( 1.735 -1.735 3.788) 4.513 6.803 ( -1.880 1.880 -3.323) 4.256 8.381 ( -1.107 1.107 8.509) 8.652 8.615 ( -7.607 7.607 0.576) 10.773 8.852 ( 1.247 -1.247 -0.920) 1.989 9.569 ( -0.465 0.465 -3.810) 3.866 9.729 ( -1.089 1.089 10.984) 11.091 10.005 ( -3.720 3.720 -2.393) 5.780 10.181 ( 0.530 -0.530 9.247) 9.278 11.451 ( -4.202 4.202 8.811) 10.628 14.059 ( -0.984 0.984 -3.641) 3.898 14.996 ( -1.001 1.001 0.514) 1.506 15.142 ( -0.414 0.414 11.609) 11.624 15.241 ( 7.450 -7.450 -1.119) 10.595 16.292 ( -0.046 0.046 4.299) 4.300 16.301 ( 0.529 -0.529 1.791) 1.941 19.073 ( -4.536 4.536 -1.892) 6.688 19.451 ( -2.883 2.883 -9.273) 10.130 28.625 ( -3.841 3.841 -1.412) 5.613 28.696 ( -4.412 4.412 3.010) 6.928 29.230 ( 1.114 -1.114 -4.435) 4.706 29.324 ( 5.091 -5.091 4.812) 8.660 29.575 ( 1.097 -1.097 -0.498) 1.629 29.652 ( 4.216 -4.216 2.224) 6.363 30.827 ( 6.665 -6.665 5.514) 10.920 34.226 ( -12.614 12.614 -0.859) 17.860 ======================= Grid point 39 (23/90) ======================= q-point: (-0.33 -0.04 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( 4.960 26.096 -17.271) 31.684 3.448 ( 15.150 1.214 -7.865) 17.113 3.727 ( 8.174 10.388 5.326) 14.251 4.127 ( 1.469 -0.693 0.497) 1.698 4.526 ( -4.022 1.542 -3.372) 5.471 4.611 ( 9.195 3.092 -3.053) 10.170 5.109 ( 4.180 0.966 -3.139) 5.316 5.240 ( 6.899 2.674 -23.445) 24.585 5.591 ( 3.355 0.676 -5.778) 6.716 5.735 ( -5.640 -8.342 6.995) 12.261 6.260 ( -0.433 2.709 2.415) 3.655 6.697 ( -1.285 -1.222 -3.456) 3.884 8.303 ( -0.000 2.370 3.467) 4.199 8.524 ( 0.732 -9.011 0.604) 9.061 8.895 ( 2.206 3.601 -1.909) 4.634 9.273 ( -9.438 -1.649 1.896) 9.767 9.811 ( -0.804 1.311 -1.999) 2.522 9.829 ( -5.029 -3.156 -1.437) 6.109 10.078 ( 0.305 3.651 0.262) 3.674 11.171 ( -7.509 -4.746 3.905) 9.703 14.166 ( 5.431 3.732 2.645) 7.101 14.905 ( -3.506 -3.861 5.493) 7.575 15.065 ( -1.602 4.435 2.067) 5.149 15.601 ( 4.833 -3.807 0.437) 6.168 16.173 ( -4.613 1.370 0.101) 4.813 16.339 ( 1.475 1.384 3.160) 3.752 18.856 ( -2.448 0.253 -6.320) 6.783 19.389 ( -0.332 -7.042 -8.136) 10.765 28.475 ( -2.732 -3.982 1.371) 5.020 28.551 ( -0.884 -5.681 0.804) 5.806 29.190 ( -1.527 4.776 -5.860) 7.712 29.507 ( 0.521 -4.458 0.897) 4.577 29.712 ( 2.477 3.304 7.168) 8.272 29.816 ( 4.926 7.370 8.685) 12.410 31.113 ( 2.316 12.666 1.725) 12.991 33.647 ( -8.351 -13.497 -9.212) 18.351 ======================= Grid point 40 (24/90) ======================= q-point: (-0.33 -0.04 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.182 ( 5.479 31.690 -10.703) 33.895 3.662 ( 0.517 5.427 6.070) 8.159 3.854 ( -19.282 -4.186 -5.816) 20.570 4.144 ( 4.945 7.049 3.368) 9.246 4.466 ( -7.161 3.413 -7.717) 11.067 4.804 ( 5.021 1.039 3.234) 6.062 5.222 ( 5.580 0.827 6.105) 8.312 5.437 ( 6.259 -4.153 -5.352) 9.223 5.462 ( 1.507 -5.357 -5.556) 7.864 5.622 ( 0.133 -3.180 -8.403) 8.986 6.267 ( -5.370 4.564 -1.990) 7.323 6.686 ( 3.038 -2.345 -2.875) 4.795 8.356 ( -1.290 2.981 1.999) 3.814 8.399 ( -0.726 -2.560 1.433) 3.022 8.987 ( 0.788 -0.021 -0.347) 0.861 9.130 ( 1.269 -1.634 -1.808) 2.748 9.695 ( -3.180 -0.462 -2.824) 4.278 9.711 ( -0.398 -5.533 -5.377) 7.726 10.278 ( -0.452 10.508 2.430) 10.795 10.912 ( -2.345 -7.887 -1.654) 8.393 14.376 ( 2.895 5.941 7.837) 10.252 14.741 ( -1.793 -5.301 2.747) 6.234 15.144 ( -1.479 5.230 2.854) 6.138 15.518 ( -1.918 -3.650 0.557) 4.161 16.145 ( -1.821 1.677 -2.953) 3.853 16.397 ( 1.879 0.000 1.412) 2.350 18.865 ( 0.584 1.346 -6.229) 6.399 19.224 ( 2.413 -8.715 -7.594) 11.808 28.367 ( 0.487 -3.375 1.179) 3.608 28.437 ( 1.534 -4.951 2.206) 5.633 29.281 ( 0.310 4.756 -5.820) 7.523 29.406 ( -2.852 -2.481 -3.651) 5.255 29.809 ( -1.034 3.817 9.838) 10.603 30.005 ( 2.717 2.156 13.425) 13.866 31.434 ( -10.225 22.045 -3.130) 24.501 33.243 ( 7.303 -20.714 -9.972) 24.122 ======================= Grid point 43 (25/90) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( -0.000 -3.900 -29.175) 29.435 1.772 ( -0.000 -32.696 -24.424) 40.811 3.308 ( -0.000 -11.525 -60.598) 61.684 3.641 ( -0.000 -2.377 -4.268) 4.885 3.915 ( -0.000 -10.294 -0.790) 10.324 3.928 ( 0.000 -11.711 1.052) 11.758 4.665 ( -0.000 4.779 -13.513) 14.333 5.120 ( 0.000 -0.447 5.381) 5.399 5.234 ( 0.000 -8.928 3.262) 9.506 6.176 ( -0.000 -0.686 -2.713) 2.799 6.186 ( 0.000 -0.932 3.071) 3.209 6.746 ( -0.000 1.899 -3.805) 4.252 8.597 ( 0.000 7.421 8.650) 11.397 8.757 ( 0.000 3.084 2.410) 3.914 8.804 ( -0.000 0.153 -0.192) 0.246 9.457 ( -0.000 -3.044 -4.346) 5.306 9.816 ( -0.000 13.732 -5.448) 14.774 9.995 ( -0.000 -0.098 -5.159) 5.160 10.472 ( 0.000 7.380 15.852) 17.485 11.664 ( 0.000 4.920 6.778) 8.375 14.019 ( -0.000 2.505 -1.916) 3.154 14.931 ( -0.000 0.292 -4.239) 4.249 15.130 ( -0.000 -14.395 -0.536) 14.405 15.504 ( 0.000 3.172 19.276) 19.535 16.378 ( 0.000 -0.576 5.047) 5.080 16.386 ( 0.000 -0.158 5.250) 5.253 19.037 ( -0.000 14.047 -8.527) 16.432 19.248 ( -0.000 0.137 -13.528) 13.528 28.636 ( -0.000 2.357 -1.861) 3.003 28.809 ( 0.000 4.692 3.174) 5.664 29.084 ( -0.000 1.216 -6.048) 6.169 29.355 ( 0.000 -19.199 6.862) 20.389 29.636 ( 0.000 -1.392 4.752) 4.952 29.645 ( 0.000 -1.748 3.403) 3.826 30.890 ( 0.000 -4.531 6.587) 7.995 34.311 ( -0.000 22.557 -8.383) 24.064 ======================= Grid point 45 (26/90) ======================= q-point: (-0.20 -0.05 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 7.428 30.417 -20.675) 37.521 2.562 ( 31.778 8.585 -19.460) 38.239 3.628 ( 15.036 0.818 -21.126) 25.943 3.920 ( 9.347 13.732 -13.157) 21.190 4.196 ( 14.492 2.088 -1.853) 14.759 4.309 ( 11.837 7.286 -7.574) 15.830 4.499 ( -3.321 -4.942 -13.134) 14.421 5.229 ( 0.609 6.958 7.235) 10.057 5.404 ( 6.242 0.232 -0.247) 6.251 5.990 ( -4.011 -9.503 2.354) 10.580 6.345 ( 1.119 5.488 8.147) 9.886 6.668 ( -3.327 -1.990 -3.927) 5.518 8.414 ( -6.759 -1.617 0.672) 6.983 8.581 ( -1.193 -7.057 5.206) 8.850 8.848 ( 0.074 1.741 -0.767) 1.904 9.395 ( -5.745 -5.698 -7.838) 11.265 9.704 ( -3.423 7.778 -4.448) 9.592 9.917 ( 1.960 -5.520 -2.586) 6.403 10.224 ( -12.999 -1.623 1.433) 13.178 11.466 ( -8.991 -4.865 5.654) 11.682 14.094 ( 6.760 3.648 3.676) 8.516 14.956 ( -0.555 2.571 -2.465) 3.605 15.363 ( -3.034 -0.286 13.943) 14.272 15.447 ( 8.010 -0.991 2.938) 8.589 16.318 ( -6.479 -0.727 1.357) 6.659 16.392 ( 0.816 -0.961 4.186) 4.372 18.760 ( -7.180 -1.684 -12.576) 14.579 19.164 ( -0.860 -6.209 -14.032) 15.369 28.538 ( -2.345 -3.630 -0.454) 4.346 28.675 ( -4.253 -3.436 5.145) 7.508 29.081 ( -1.413 2.119 -7.130) 7.571 29.532 ( -0.997 -5.340 1.201) 5.563 29.817 ( 7.409 8.489 12.641) 16.934 29.887 ( 11.338 8.416 14.168) 20.003 31.078 ( 5.659 7.836 3.598) 10.313 33.654 ( -19.951 -15.003 -19.962) 31.963 ======================= Grid point 46 (27/90) ======================= q-point: (-0.20 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( 11.108 30.692 -12.225) 34.854 3.359 ( 17.320 17.335 -13.949) 28.197 3.989 ( 14.393 3.245 -0.250) 14.756 4.022 ( -10.049 -5.827 -5.798) 12.983 4.497 ( -4.164 4.071 -9.077) 10.784 4.625 ( 13.164 5.451 -21.224) 25.563 4.651 ( 14.524 6.341 -4.024) 16.351 5.356 ( -1.680 3.411 5.267) 6.496 5.486 ( 3.083 -1.441 2.652) 4.315 5.681 ( -3.626 -8.785 7.133) 11.883 6.376 ( -4.910 1.134 3.657) 6.227 6.559 ( -0.216 -3.750 -4.598) 5.937 8.321 ( 1.569 -1.396 -3.859) 4.393 8.472 ( -2.015 -1.203 3.313) 4.060 8.896 ( 2.349 1.431 -1.458) 3.113 9.170 ( -4.993 -4.027 -3.597) 7.354 9.620 ( -3.656 -4.055 -6.214) 8.272 9.814 ( -11.458 -3.576 -3.748) 12.574 10.197 ( 7.905 9.390 -0.324) 12.279 11.108 ( -11.099 -8.829 3.543) 14.618 14.392 ( 9.256 7.260 8.163) 14.319 14.951 ( -3.683 -1.621 6.076) 7.288 15.272 ( -3.303 3.577 6.733) 8.309 15.554 ( 2.716 -3.243 2.932) 5.147 16.154 ( -5.715 0.354 -4.594) 7.342 16.361 ( 1.535 -4.302 0.652) 4.614 18.688 ( -0.227 1.114 -10.117) 10.181 18.990 ( -1.070 -7.719 -12.888) 15.061 28.431 ( -1.275 -2.413 2.364) 3.611 28.519 ( -2.281 -4.138 5.915) 7.571 29.122 ( 0.441 3.128 -7.949) 8.554 29.383 ( -3.212 -4.367 -4.163) 6.836 30.079 ( 0.864 8.927 14.389) 16.955 30.246 ( 9.092 2.936 21.961) 23.949 31.439 ( 2.320 17.972 -3.811) 18.518 32.958 ( -9.312 -21.486 -20.063) 30.836 ======================= Grid point 47 (28/90) ======================= q-point: (-0.20 -0.05 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.489 ( -4.681 4.681 -9.818) 11.841 3.574 ( -2.210 2.210 -8.798) 9.337 3.874 ( -7.727 7.727 -0.122) 10.928 4.118 ( -2.636 2.636 -10.285) 10.940 4.441 ( -3.216 3.216 -5.230) 6.931 4.767 ( 8.091 -8.091 -7.193) 13.516 5.084 ( -0.478 0.478 -13.600) 13.616 5.182 ( 4.600 -4.600 -5.268) 8.371 5.554 ( 1.261 -1.261 15.399) 15.502 5.558 ( 1.570 -1.570 12.067) 12.270 6.303 ( -5.493 5.493 -4.448) 8.951 6.517 ( 4.414 -4.414 -5.834) 8.544 8.382 ( -0.707 0.707 -2.524) 2.715 8.399 ( 0.143 -0.143 -1.995) 2.005 8.988 ( -0.144 0.144 0.426) 0.472 9.042 ( 2.398 -2.398 0.137) 3.394 9.561 ( -1.238 1.238 -6.453) 6.686 9.576 ( -0.804 0.804 -7.410) 7.497 10.557 ( -5.385 5.385 3.791) 8.507 10.734 ( 3.039 -3.039 -0.463) 4.323 14.714 ( -0.813 0.813 13.150) 13.200 14.736 ( 0.402 -0.401 6.853) 6.877 15.354 ( -3.572 3.572 5.645) 7.575 15.467 ( 0.433 -0.433 -0.781) 0.993 16.125 ( -2.323 2.323 -2.529) 4.146 16.314 ( 4.885 -4.885 -3.732) 7.852 18.731 ( -1.609 1.609 -9.506) 9.775 18.864 ( 4.707 -4.707 -11.669) 13.434 28.395 ( -0.227 0.227 4.743) 4.754 28.444 ( 1.963 -1.963 4.956) 5.680 29.219 ( -1.109 1.109 -7.276) 7.444 29.242 ( 0.013 -0.013 -7.106) 7.106 30.187 ( -4.574 4.574 17.697) 18.842 30.370 ( 3.532 -3.532 21.993) 22.553 31.751 ( -18.946 18.946 -10.633) 28.827 32.539 ( 17.439 -17.439 -16.373) 29.602 ======================= Grid point 51 (29/90) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -0.000 -0.000 -33.023) 33.023 0.702 ( -0.000 -0.000 -33.023) 33.023 1.652 ( -0.000 -0.000 -77.541) 77.541 3.424 ( -0.000 -0.000 -6.647) 6.647 3.859 ( 0.000 0.000 1.463) 1.463 3.859 ( 0.000 0.000 1.463) 1.463 4.409 ( -0.000 -0.000 -12.859) 12.859 5.296 ( 0.000 0.000 10.848) 10.848 5.296 ( 0.000 0.000 10.848) 10.848 6.064 ( -0.000 -0.000 -7.099) 7.099 6.064 ( -0.000 -0.000 -7.099) 7.099 6.696 ( -0.000 -0.000 -2.527) 2.527 8.803 ( -0.000 -0.000 -0.005) 0.005 8.803 ( -0.000 -0.000 -0.005) 0.005 8.894 ( 0.000 0.000 7.889) 7.889 9.367 ( -0.000 -0.000 -1.848) 1.848 9.884 ( -0.000 -0.000 -4.371) 4.371 9.884 ( -0.000 -0.000 -4.371) 4.371 10.993 ( 0.000 0.000 15.691) 15.691 11.828 ( 0.000 0.000 3.697) 3.697 14.043 ( -0.000 -0.000 -1.735) 1.735 14.856 ( -0.000 -0.000 -2.907) 2.907 14.856 ( -0.000 -0.000 -2.907) 2.907 15.947 ( 0.000 0.000 16.800) 16.800 16.468 ( 0.000 0.000 3.670) 3.670 16.468 ( 0.000 0.000 3.670) 3.670 18.943 ( -0.000 -0.000 -13.158) 13.158 19.204 ( -0.000 -0.000 -0.781) 0.781 28.628 ( -0.000 -0.000 -1.371) 1.371 28.964 ( 0.000 0.000 3.004) 3.004 28.987 ( -0.000 -0.000 -3.969) 3.969 28.987 ( -0.000 -0.000 -3.969) 3.969 29.707 ( 0.000 0.000 3.111) 3.111 29.707 ( 0.000 0.000 3.111) 3.111 30.965 ( 0.000 0.000 4.516) 4.516 34.602 ( 0.000 0.000 0.149) 0.149 ======================= Grid point 52 (30/90) ======================= q-point: (-0.06 -0.06 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 21.211 21.211 -17.678) 34.818 1.509 ( 27.873 27.873 -15.331) 42.295 2.179 ( 20.978 20.978 -56.316) 63.653 3.614 ( 8.568 8.568 -4.038) 12.772 4.031 ( 7.576 7.576 -0.356) 10.720 4.036 ( 7.793 7.793 2.087) 11.217 4.317 ( -4.259 -4.259 -11.918) 13.354 5.358 ( 2.559 2.559 8.681) 9.405 5.423 ( 3.111 3.111 8.489) 9.561 5.992 ( -3.465 -3.465 -6.361) 8.030 6.586 ( 11.867 11.867 31.306) 35.521 6.659 ( -1.864 -1.864 -2.344) 3.528 8.571 ( -10.432 -10.432 -4.956) 15.563 8.747 ( -2.378 -2.378 4.278) 5.442 8.863 ( -1.371 -1.371 2.003) 2.788 9.261 ( -7.196 -7.196 -17.513) 20.255 9.631 ( 2.166 2.166 -11.146) 11.559 9.810 ( -3.449 -3.449 -4.146) 6.401 10.430 ( -11.225 -11.225 -9.881) 18.699 11.718 ( -5.258 -5.258 3.483) 8.211 14.065 ( 4.914 4.914 5.361) 8.777 14.892 ( 1.733 1.733 -2.440) 3.458 15.265 ( 8.227 8.227 5.953) 13.069 15.838 ( -4.737 -4.737 14.570) 16.036 16.430 ( -4.657 -4.657 -2.405) 7.012 16.483 ( 0.175 0.175 4.678) 4.684 18.590 ( -9.255 -9.255 -22.897) 26.374 18.894 ( -2.271 -2.271 -12.811) 13.207 28.575 ( -2.073 -2.073 -0.536) 2.981 28.875 ( -2.472 -2.472 6.087) 7.019 28.973 ( -0.529 -0.529 -4.534) 4.595 29.602 ( -4.398 -4.398 0.527) 6.241 29.854 ( 6.695 6.695 3.897) 10.239 30.067 ( 22.913 22.913 43.756) 54.448 31.050 ( 3.920 3.920 3.412) 6.509 33.526 ( -25.983 -25.983 -44.331) 57.580 ======================= Grid point 53 (31/90) ======================= q-point: (-0.06 -0.06 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 21.809 21.809 -10.192) 32.484 2.673 ( 26.831 26.831 -8.379) 38.860 3.118 ( 22.554 22.554 -31.743) 45.000 4.042 ( -8.220 -8.220 -9.346) 14.916 4.061 ( 11.561 11.561 -1.729) 16.441 4.388 ( 8.148 8.148 -2.196) 11.730 4.425 ( 8.266 8.266 0.850) 11.720 5.455 ( 1.148 1.148 6.072) 6.285 5.564 ( 4.106 4.106 6.325) 8.587 5.788 ( -5.420 -5.420 -4.181) 8.731 6.532 ( -4.298 -4.298 -2.604) 6.613 6.743 ( -3.413 -3.413 23.928) 24.410 8.219 ( -4.281 -4.281 -9.521) 11.283 8.618 ( -3.931 -3.931 4.672) 7.262 8.831 ( 0.765 0.765 -2.104) 2.366 9.094 ( -1.463 -1.463 -10.556) 10.757 9.615 ( -5.540 -5.540 -4.148) 8.864 9.856 ( 0.400 0.400 -6.821) 6.845 10.061 ( -1.303 -1.303 -2.787) 3.341 11.405 ( -9.558 -9.558 2.871) 13.819 14.381 ( 9.393 9.393 9.181) 16.147 14.997 ( 3.209 3.209 -0.474) 4.563 15.535 ( 5.185 5.185 4.911) 8.825 15.595 ( -6.553 -6.553 10.489) 13.996 16.124 ( -7.971 -7.971 -11.172) 15.872 16.439 ( -2.615 -2.615 4.242) 5.628 18.466 ( 0.446 0.446 -10.342) 10.361 18.770 ( -3.439 -3.439 -11.519) 12.504 28.498 ( -1.215 -1.215 1.531) 2.301 28.739 ( -3.799 -3.799 7.242) 9.017 28.963 ( 0.331 0.331 -5.706) 5.725 29.384 ( -5.559 -5.559 -3.760) 8.715 30.216 ( 10.036 10.036 7.752) 16.172 30.663 ( 8.023 8.023 36.659) 38.375 31.269 ( 6.398 6.398 -1.333) 9.146 32.689 ( -16.709 -16.709 -34.753) 42.026 ======================= Grid point 54 (32/90) ======================= q-point: (-0.06 -0.06 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.997 ( 16.957 16.957 -10.730) 26.272 3.559 ( -2.440 -2.440 -13.295) 13.735 3.718 ( 9.877 9.877 -1.297) 14.029 3.966 ( 16.728 16.728 -10.983) 26.083 4.264 ( -4.539 -4.539 -6.086) 8.846 4.519 ( -5.725 -5.725 -4.795) 9.410 4.781 ( 12.275 12.275 -0.812) 17.379 5.268 ( -9.910 -9.910 1.529) 14.098 5.786 ( 5.725 5.725 9.896) 12.786 5.789 ( 5.146 5.146 9.451) 11.929 6.326 ( -4.359 -4.359 -6.389) 8.878 6.437 ( -8.909 -8.909 4.717) 13.454 8.224 ( 3.514 3.514 -5.943) 7.747 8.423 ( -5.236 -5.236 -1.603) 7.576 8.961 ( 4.886 4.886 2.105) 7.224 9.077 ( -0.152 -0.152 0.837) 0.864 9.409 ( -3.138 -3.138 -7.271) 8.518 9.518 ( -8.431 -8.431 -9.633) 15.328 10.438 ( 12.083 12.083 0.749) 17.104 10.949 ( -12.029 -12.029 1.945) 17.123 14.787 ( 9.500 9.500 11.233) 17.512 15.082 ( -2.169 -2.169 9.533) 10.014 15.382 ( -0.630 -0.630 -0.638) 1.095 15.551 ( -5.157 -5.157 0.376) 7.303 16.020 ( 4.293 4.293 -6.472) 8.874 16.261 ( -5.700 -5.700 1.015) 8.125 18.524 ( 2.025 2.025 -7.907) 8.410 18.630 ( -3.063 -3.063 -9.381) 10.332 28.494 ( 1.097 1.097 4.378) 4.645 28.587 ( -3.204 -3.204 6.737) 8.119 29.019 ( 2.482 2.482 -6.801) 7.654 29.168 ( -4.577 -4.577 -6.498) 9.172 30.618 ( 8.207 8.207 18.086) 21.490 30.813 ( -0.663 -0.663 29.425) 29.440 31.585 ( 9.155 9.155 -12.982) 18.335 32.058 ( -13.589 -13.589 -25.830) 32.195 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( -0.000 16.834 0.000) 16.834 0.777 ( -0.000 36.758 0.000) 36.758 1.337 ( -0.000 62.787 0.000) 62.787 3.466 ( -0.000 10.416 0.000) 10.416 3.944 ( -0.000 6.729 0.000) 6.729 3.974 ( -0.000 9.174 0.000) 9.174 4.237 ( 0.000 -2.704 -0.000) 2.704 5.456 ( -0.000 0.267 0.000) 0.267 5.486 ( -0.000 3.565 0.000) 3.565 5.937 ( 0.000 -1.593 -0.000) 1.593 6.652 ( 0.000 -1.618 -0.000) 1.618 7.735 ( 0.000 -8.525 -0.000) 8.525 8.045 ( 0.000 -1.582 -0.000) 1.582 8.807 ( -0.000 0.318 0.000) 0.318 8.811 ( -0.000 0.851 0.000) 0.851 8.936 ( 0.000 -3.996 -0.000) 3.996 9.354 ( -0.000 0.638 0.000) 0.638 9.853 ( -0.000 1.755 0.000) 1.755 10.301 ( 0.000 -9.104 -0.000) 9.104 11.810 ( 0.000 -5.440 -0.000) 5.440 14.090 ( -0.000 6.305 0.000) 6.305 14.821 ( 0.000 -0.275 -0.000) 0.275 15.400 ( -0.000 6.971 0.000) 6.971 16.057 ( 0.000 -8.132 -0.000) 8.132 16.442 ( 0.000 -5.925 -0.000) 5.925 16.514 ( -0.000 0.598 0.000) 0.598 18.209 ( -0.000 3.162 0.000) 3.162 18.785 ( 0.000 -0.381 -0.000) 0.381 28.589 ( 0.000 -2.069 -0.000) 2.069 28.932 ( 0.000 -1.130 -0.000) 1.130 28.974 ( 0.000 -2.140 -0.000) 2.140 29.727 ( 0.000 -1.514 -0.000) 1.514 29.756 ( -0.000 1.540 0.000) 1.540 31.013 ( 0.000 -0.072 -0.000) 0.072 31.036 ( -0.000 6.194 0.000) 6.194 32.613 ( 0.000 -4.504 -0.000) 4.504 ======================= Grid point 59 (34/90) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 55.347 7.612 -0.000) 55.868 1.680 ( 14.857 29.529 0.000) 33.056 2.601 ( 2.548 54.685 0.000) 54.744 3.836 ( 7.735 14.910 0.000) 16.796 4.082 ( -6.223 -5.538 -0.000) 8.330 4.216 ( 6.084 11.101 0.000) 12.658 4.269 ( 6.493 10.271 0.000) 12.151 5.477 ( 3.969 -2.101 -0.000) 4.491 5.608 ( 0.498 7.447 0.000) 7.464 5.819 ( -6.067 -3.527 -0.000) 7.018 6.576 ( -2.245 -3.818 -0.000) 4.429 7.383 ( -8.327 -15.066 -0.000) 17.214 8.012 ( -0.334 -0.021 0.000) 0.335 8.782 ( -3.665 -6.562 -0.000) 7.516 8.788 ( -0.966 1.185 0.000) 1.529 8.890 ( 2.721 2.546 0.000) 3.727 9.518 ( 10.460 -3.067 -0.000) 10.900 9.799 ( -6.666 3.125 0.000) 7.362 10.067 ( -0.789 -10.385 -0.000) 10.414 11.591 ( -5.118 -10.233 -0.000) 11.441 14.333 ( 5.816 10.318 0.000) 11.845 14.880 ( 5.541 -0.029 -0.000) 5.541 15.578 ( -0.982 11.909 0.000) 11.950 15.798 ( -1.707 -13.675 -0.000) 13.782 16.168 ( -9.834 -7.786 -0.000) 12.543 16.534 ( -0.695 -0.624 -0.000) 0.934 18.306 ( 1.577 3.656 0.000) 3.982 18.715 ( -4.311 -1.000 0.000) 4.425 28.533 ( -0.757 -1.620 -0.000) 1.788 28.889 ( -1.961 -3.811 -0.000) 4.286 28.900 ( 0.015 -1.474 -0.000) 1.474 29.495 ( -9.045 -5.164 -0.000) 10.415 30.026 ( 13.785 5.046 0.000) 14.679 31.107 ( 8.038 -1.248 -0.000) 8.134 31.232 ( 1.136 9.711 0.000) 9.777 32.356 ( -11.244 -7.367 -0.000) 13.442 ======================= Grid point 60 (35/90) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 14.882 22.116 0.000) 26.657 2.752 ( 49.694 5.572 -0.000) 50.006 3.605 ( -0.541 22.812 0.000) 22.818 3.812 ( -7.026 8.838 0.000) 11.290 4.231 ( 3.167 0.515 -0.000) 3.208 4.443 ( 7.555 -2.370 -0.000) 7.918 4.633 ( 3.919 14.298 0.000) 14.825 5.534 ( -11.412 -6.564 -0.000) 13.165 5.626 ( 11.254 4.291 0.000) 12.044 5.817 ( 1.444 11.486 0.000) 11.576 6.385 ( -5.707 -6.926 -0.000) 8.974 6.820 ( -12.340 -17.405 -0.000) 21.336 8.072 ( 1.941 4.570 0.000) 4.965 8.537 ( -5.847 -6.991 -0.000) 9.114 8.870 ( 4.159 4.467 0.000) 6.104 9.022 ( 3.328 4.164 0.000) 5.331 9.435 ( -4.811 -6.311 -0.000) 7.936 9.568 ( -5.815 -13.180 -0.000) 14.405 10.198 ( 10.604 10.190 0.000) 14.706 11.193 ( -8.970 -13.394 -0.000) 16.120 14.713 ( 9.598 9.580 0.000) 13.561 15.055 ( 8.476 3.274 0.000) 9.086 15.451 ( -1.875 -15.461 -0.000) 15.574 15.773 ( -12.386 -7.261 -0.000) 14.357 15.851 ( 1.462 13.381 0.000) 13.460 16.424 ( -6.460 -2.822 -0.000) 7.050 18.404 ( 1.193 2.943 0.000) 3.176 18.594 ( -4.443 -1.314 -0.000) 4.633 28.521 ( 0.841 0.789 0.000) 1.154 28.747 ( -3.176 -4.276 -0.000) 5.326 28.898 ( 1.687 0.125 -0.000) 1.692 29.205 ( -6.965 -5.773 -0.000) 9.047 30.494 ( 19.384 5.894 0.000) 20.261 31.215 ( 9.667 -8.469 -0.000) 12.852 31.435 ( -2.332 10.333 0.000) 10.593 31.906 ( -18.386 -4.012 0.000) 18.818 ======================= Grid point 61 (36/90) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.201 ( -14.610 -11.281 -0.000) 18.458 3.201 ( 11.281 14.610 0.000) 18.458 3.784 ( -2.852 -34.434 -0.000) 34.552 3.784 ( 34.434 2.852 -0.000) 34.552 4.363 ( -17.517 -1.200 0.000) 17.558 4.363 ( 1.200 17.517 0.000) 17.558 5.087 ( -15.958 -7.579 -0.000) 17.667 5.087 ( 7.579 15.958 0.000) 17.667 6.049 ( -7.379 -10.018 -0.000) 12.442 6.049 ( 10.018 7.379 0.000) 12.442 6.210 ( -12.252 -9.887 -0.000) 15.743 6.210 ( 9.887 12.252 0.000) 15.743 8.272 ( -6.623 -5.293 -0.000) 8.478 8.272 ( 5.293 6.623 0.000) 8.478 9.149 ( -4.762 -8.629 -0.000) 9.856 9.149 ( 8.629 4.762 0.000) 9.856 9.214 ( -5.124 -3.322 -0.000) 6.107 9.214 ( 3.322 5.124 0.000) 6.107 10.692 ( -10.717 -13.940 -0.000) 17.584 10.692 ( 13.940 10.717 0.000) 17.584 15.092 ( -2.442 -11.605 -0.000) 11.859 15.092 ( 11.605 2.442 0.000) 11.859 15.373 ( -8.771 -6.847 -0.000) 11.127 15.373 ( 6.847 8.771 0.000) 11.127 16.167 ( -11.020 -2.945 0.000) 11.407 16.167 ( 2.945 11.020 0.000) 11.407 18.489 ( -2.806 -0.514 0.000) 2.853 18.489 ( 0.514 2.806 0.000) 2.853 28.602 ( -2.522 -2.784 -0.000) 3.756 28.602 ( 2.784 2.522 0.000) 3.756 28.992 ( -3.230 -3.978 -0.000) 5.125 28.992 ( 3.978 3.230 0.000) 5.125 31.011 ( 5.832 -17.323 -0.000) 18.278 31.011 ( 17.323 -5.832 0.000) 18.278 31.579 ( -11.179 9.934 0.000) 14.955 31.579 ( -9.934 11.179 0.000) 14.955 ======================= Grid point 66 (37/90) ======================= q-point: ( 0.21 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 0.000 11.195 23.110) 25.679 1.931 ( 0.000 28.491 29.651) 41.121 2.862 ( 0.000 46.731 28.743) 54.863 3.762 ( 0.000 13.009 0.369) 13.014 4.145 ( 0.000 13.255 0.379) 13.260 4.195 ( -0.000 10.832 -0.452) 10.842 4.286 ( 0.000 -4.885 11.479) 12.475 5.375 ( -0.000 3.747 -14.019) 14.511 5.428 ( -0.000 -0.495 -1.242) 1.337 6.066 ( 0.000 0.779 9.509) 9.541 6.623 ( 0.000 -3.523 2.270) 4.191 6.665 ( -0.000 5.064 -36.511) 36.860 8.407 ( 0.000 -10.933 6.753) 12.850 8.780 ( -0.000 -5.562 -3.433) 6.536 8.811 ( -0.000 0.519 -0.450) 0.687 9.222 ( 0.000 -10.292 23.934) 26.053 9.420 ( 0.000 1.903 4.500) 4.886 9.935 ( 0.000 2.723 2.436) 3.654 10.149 ( 0.000 -18.577 8.023) 20.236 11.611 ( -0.000 -10.070 -3.153) 10.552 14.171 ( -0.000 10.117 -7.222) 12.431 14.844 ( 0.000 -0.531 2.869) 2.918 15.496 ( -0.000 13.509 -5.315) 14.517 15.720 ( -0.000 -10.423 -11.666) 15.644 16.330 ( 0.000 -10.089 2.465) 10.386 16.493 ( -0.000 1.230 -3.646) 3.848 18.475 ( 0.000 -3.804 14.759) 15.242 18.936 ( 0.000 -0.859 13.723) 13.750 28.556 ( 0.000 -2.161 1.256) 2.500 28.834 ( -0.000 -3.851 -6.160) 7.264 28.940 ( 0.000 -2.112 3.808) 4.355 29.671 ( 0.000 -3.101 0.348) 3.121 29.770 ( -0.000 3.045 -3.200) 4.417 30.375 ( -0.000 20.793 -40.179) 45.240 31.082 ( -0.000 3.844 -3.691) 5.329 33.214 ( 0.000 -22.416 40.239) 46.061 ======================= Grid point 67 (38/90) ======================= q-point: ( 0.21 -0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 41.714 9.872 9.474) 43.901 2.593 ( 10.601 22.243 25.158) 35.214 3.778 ( 0.537 37.142 15.124) 40.107 4.036 ( -3.461 -1.683 2.223) 4.444 4.132 ( 3.431 4.643 5.529) 7.994 4.351 ( 3.148 -3.646 2.207) 5.298 4.536 ( 4.377 17.533 0.490) 18.078 5.445 ( 3.978 1.359 -0.351) 4.218 5.487 ( 1.942 2.217 -12.464) 12.808 5.977 ( -9.606 2.798 4.714) 11.060 6.496 ( -3.025 -6.151 0.712) 6.892 6.662 ( 0.887 -7.212 -20.779) 22.013 8.244 ( -2.768 -0.484 9.795) 10.191 8.601 ( -3.656 -5.585 -2.673) 7.191 8.837 ( 0.912 1.567 0.823) 1.991 9.084 ( -0.269 -1.487 9.414) 9.535 9.516 ( 3.132 -2.861 5.853) 7.229 9.733 ( -2.704 -14.583 6.354) 16.136 10.049 ( 3.895 5.173 0.571) 6.500 11.313 ( -4.759 -13.376 -2.171) 14.362 14.454 ( 4.379 11.439 -8.733) 15.043 14.899 ( 5.945 -0.010 1.591) 6.154 15.438 ( -0.732 -13.598 -5.047) 14.523 15.717 ( -3.300 6.835 -8.293) 11.242 16.090 ( -3.430 -4.892 5.277) 7.972 16.493 ( -3.182 0.951 -3.112) 4.551 18.472 ( 0.522 1.751 7.955) 8.162 18.850 ( -5.603 -0.660 13.043) 14.211 28.506 ( -1.283 -0.613 -0.452) 1.492 28.724 ( -2.368 -3.846 -6.075) 7.570 28.918 ( 2.291 -1.720 4.775) 5.568 29.427 ( -8.330 -5.439 3.827) 10.659 30.047 ( 14.276 2.868 -5.611) 15.605 30.731 ( 5.947 6.022 -29.579) 30.767 31.203 ( 3.024 3.738 -5.925) 7.630 32.760 ( -12.008 -8.020 32.531) 35.591 ======================= Grid point 68 (39/90) ======================= q-point: ( 0.21 -0.08 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.836 ( 37.551 9.637 2.081) 38.824 3.229 ( 16.355 9.997 18.358) 26.542 3.652 ( -10.302 -12.346 8.497) 18.187 3.926 ( -3.361 -24.099 7.347) 25.417 4.396 ( 0.355 15.513 2.015) 15.647 4.528 ( 5.660 6.287 8.357) 11.891 4.968 ( 1.985 16.578 -2.264) 16.849 5.378 ( -11.695 -1.903 -2.931) 12.205 5.715 ( 8.935 7.437 -5.977) 13.072 5.921 ( -2.908 4.453 -11.987) 13.114 6.229 ( -4.280 -11.016 -0.430) 11.826 6.487 ( -4.607 -2.400 3.617) 6.330 8.268 ( 0.481 4.133 5.576) 6.957 8.418 ( -4.030 -4.136 0.988) 5.859 8.954 ( 4.131 3.642 -0.497) 5.530 9.096 ( 0.046 1.089 -1.010) 1.486 9.394 ( -2.662 -5.153 8.644) 10.409 9.433 ( -2.666 -7.172 7.695) 10.852 10.385 ( 12.426 7.770 -1.789) 14.764 10.889 ( -7.962 -13.418 -0.100) 15.603 14.763 ( 6.871 5.663 -7.368) 11.557 15.034 ( 1.390 -2.842 -9.154) 9.686 15.225 ( 7.389 -4.208 3.800) 9.314 15.533 ( -6.381 -9.492 -4.125) 12.159 16.142 ( -1.650 9.573 -0.652) 9.736 16.395 ( -7.801 1.541 0.538) 7.970 18.531 ( 0.733 1.903 5.976) 6.315 18.724 ( -5.898 1.298 12.076) 13.502 28.494 ( 0.162 0.514 -4.140) 4.175 28.604 ( -2.868 -1.473 -4.755) 5.745 28.980 ( 4.717 0.805 6.309) 7.919 29.165 ( -4.892 -5.829 6.416) 9.954 30.379 ( 12.673 -0.973 -13.723) 18.705 30.855 ( 6.808 -6.067 -16.127) 18.527 31.316 ( 2.017 1.159 -6.921) 7.301 32.440 ( -15.024 6.029 27.603) 32.000 ======================= Grid point 73 (40/90) ======================= q-point: ( 0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 0.000 8.067 23.160) 24.524 3.046 ( 0.000 22.686 24.926) 33.704 3.842 ( -0.000 5.052 -11.084) 12.181 4.072 ( 0.000 10.705 7.840) 13.269 4.397 ( 0.000 1.035 6.438) 6.520 4.518 ( 0.000 16.747 2.129) 16.881 4.564 ( 0.000 8.320 28.425) 29.617 5.201 ( -0.000 3.971 -8.741) 9.600 5.456 ( 0.000 0.602 4.609) 4.648 6.114 ( -0.000 -3.856 -18.579) 18.975 6.226 ( 0.000 0.656 2.236) 2.330 6.621 ( 0.000 -2.560 4.765) 5.410 8.348 ( -0.000 -0.706 -1.499) 1.657 8.651 ( 0.000 -1.995 0.992) 2.228 8.813 ( -0.000 0.730 -0.524) 0.899 9.277 ( 0.000 -10.253 4.712) 11.284 9.621 ( 0.000 3.294 8.896) 9.486 9.874 ( 0.000 -16.022 2.232) 16.177 10.031 ( 0.000 1.984 1.154) 2.295 11.301 ( -0.000 -11.321 -3.602) 11.880 14.231 ( -0.000 9.915 -7.345) 12.339 14.909 ( 0.000 -0.683 4.336) 4.389 15.231 ( -0.000 -8.646 -13.828) 16.308 15.652 ( -0.000 5.323 -1.502) 5.531 16.172 ( 0.000 -5.804 0.571) 5.832 16.425 ( -0.000 1.637 -5.486) 5.726 18.672 ( 0.000 -1.688 10.343) 10.480 19.229 ( 0.000 -0.722 14.402) 14.420 28.540 ( 0.000 -2.080 0.099) 2.082 28.647 ( -0.000 -1.954 -3.239) 3.783 28.994 ( 0.000 -2.786 6.134) 6.737 29.617 ( 0.000 -4.624 1.719) 4.933 29.751 ( -0.000 4.006 -5.695) 6.963 30.063 ( -0.000 11.501 -24.236) 26.826 31.055 ( -0.000 1.189 -4.128) 4.296 33.476 ( 0.000 -11.081 21.642) 24.314 ======================= Grid point 74 (41/90) ======================= q-point: ( 0.34 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 31.997 7.231 15.177) 36.145 3.457 ( 4.192 10.201 19.824) 22.685 3.890 ( -3.565 -14.860 -0.407) 15.288 4.010 ( 4.828 -3.999 -3.841) 7.352 4.318 ( 2.072 -4.982 1.837) 5.699 4.848 ( 0.224 13.678 5.796) 14.857 4.905 ( 2.373 14.166 18.925) 23.758 5.335 ( 1.789 5.826 -7.753) 9.862 5.537 ( 2.478 5.382 1.353) 6.078 5.865 ( -11.636 -2.247 -11.136) 16.262 6.229 ( 0.563 -6.706 -2.102) 7.051 6.617 ( 0.177 2.227 5.843) 6.255 8.354 ( 0.844 -0.543 -1.207) 1.570 8.513 ( -6.730 -1.150 1.875) 7.080 8.906 ( 4.054 2.435 1.812) 5.064 9.124 ( -0.534 -3.216 1.338) 3.524 9.601 ( -0.241 -8.275 6.387) 10.456 9.648 ( -2.509 -0.815 9.618) 9.973 10.141 ( 6.527 3.035 -2.222) 7.533 11.021 ( -4.420 -10.119 0.512) 11.055 14.473 ( 3.250 8.933 -10.527) 14.184 14.896 ( -0.729 -3.155 -1.394) 3.525 15.089 ( 4.683 -5.157 -4.627) 8.363 15.558 ( -2.263 -9.844 -0.723) 10.126 16.167 ( -2.370 5.923 -1.489) 6.551 16.455 ( -1.003 2.003 -3.766) 4.382 18.680 ( 0.507 1.221 8.812) 8.910 19.152 ( -6.005 0.811 14.306) 15.537 28.471 ( -2.956 -0.563 -1.812) 3.513 28.583 ( -3.719 0.149 -2.366) 4.410 29.013 ( 5.902 -1.416 7.090) 9.333 29.398 ( -5.161 -6.680 4.899) 9.760 29.935 ( 6.771 2.073 -9.451) 11.809 30.286 ( 5.672 2.789 -21.736) 22.636 31.116 ( 6.315 -2.651 -4.048) 7.956 33.246 ( -10.813 1.202 21.750) 24.319 ======================= Grid point 75 (42/90) ======================= q-point: ( 0.34 -0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.095 ( 16.328 -16.328 7.874) 24.397 3.101 ( 14.394 -14.394 7.724) 21.772 3.854 ( -2.893 2.893 -5.125) 6.558 3.856 ( 4.549 -4.549 26.104) 26.885 4.374 ( 3.994 -3.994 -10.341) 11.783 5.005 ( -2.911 2.911 8.675) 9.602 5.082 ( -0.392 0.392 10.831) 10.846 5.444 ( -7.259 7.259 0.561) 10.281 5.665 ( -3.959 3.959 -15.002) 16.012 5.697 ( -4.879 4.879 -5.436) 8.784 6.092 ( 4.366 -4.366 2.712) 6.744 6.653 ( -2.164 2.164 6.250) 6.959 8.355 ( 0.421 -0.421 0.409) 0.723 8.418 ( -1.122 1.122 -0.477) 1.657 8.984 ( 0.603 -0.603 -0.162) 0.868 9.107 ( 0.553 -0.553 2.554) 2.671 9.542 ( -1.043 1.043 8.750) 8.874 9.550 ( -0.757 0.757 9.286) 9.348 10.306 ( 6.345 -6.345 -6.373) 11.006 10.813 ( -0.902 0.902 5.627) 5.770 14.670 ( 1.063 -1.063 -15.607) 15.679 14.761 ( -0.912 0.912 -1.124) 1.711 15.211 ( 3.298 -3.298 -6.956) 8.375 15.317 ( 6.423 -6.423 7.017) 11.478 16.216 ( -5.409 5.409 -4.592) 8.921 16.464 ( -2.310 2.310 -1.078) 3.441 18.708 ( -0.067 0.067 8.699) 8.699 19.083 ( -5.206 5.206 13.766) 15.612 28.429 ( -1.890 1.890 -2.319) 3.539 28.539 ( -2.410 2.410 -3.011) 4.548 29.133 ( 3.261 -3.261 7.773) 9.038 29.202 ( 2.367 -2.367 6.765) 7.548 30.037 ( 2.160 -2.160 -13.594) 13.933 30.378 ( 4.441 -4.441 -18.255) 19.305 31.162 ( 6.964 -6.964 -3.020) 10.302 33.136 ( -11.108 11.108 21.073) 26.284 ======================= Grid point 81 (43/90) ======================= q-point: ( 0.47 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 0.000 4.637 16.071) 16.727 3.592 ( -0.000 0.498 -15.181) 15.190 3.752 ( 0.000 0.725 6.876) 6.914 4.026 ( 0.000 -10.337 3.276) 10.843 4.391 ( 0.000 -5.820 6.732) 8.899 4.750 ( -0.000 5.290 -5.095) 7.345 5.189 ( -0.000 6.836 -4.094) 7.968 5.390 ( 0.000 8.704 17.159) 19.240 5.635 ( 0.000 2.147 8.199) 8.475 5.787 ( -0.000 -0.451 -7.614) 7.627 6.191 ( -0.000 -3.428 -0.408) 3.452 6.718 ( 0.000 2.318 3.344) 4.069 8.267 ( -0.000 -0.841 -3.469) 3.570 8.696 ( 0.000 -1.879 1.456) 2.377 8.818 ( -0.000 0.749 -0.580) 0.947 9.143 ( 0.000 -2.446 0.684) 2.540 9.709 ( 0.000 -2.880 3.881) 4.833 9.878 ( 0.000 2.340 8.693) 9.003 10.017 ( -0.000 -2.034 -3.457) 4.011 11.092 ( 0.000 -4.455 1.834) 4.818 14.237 ( -0.000 4.971 -7.866) 9.305 14.885 ( -0.000 -3.140 -5.631) 6.448 14.983 ( 0.000 -0.522 3.651) 3.688 15.599 ( 0.000 -9.321 2.010) 9.535 16.163 ( -0.000 4.538 -1.664) 4.834 16.344 ( -0.000 1.272 -4.919) 5.081 18.842 ( 0.000 1.190 6.381) 6.491 19.465 ( 0.000 0.180 8.267) 8.269 28.482 ( -0.000 -0.519 -0.241) 0.573 28.639 ( 0.000 1.621 0.177) 1.631 29.073 ( 0.000 -2.608 6.631) 7.125 29.538 ( 0.000 -6.804 2.005) 7.093 29.698 ( -0.000 3.610 -6.957) 7.838 29.833 ( -0.000 4.734 -13.648) 14.445 30.957 ( -0.000 -3.735 -2.534) 4.514 33.722 ( 0.000 1.515 12.060) 12.155 ======================= Grid point 82 (44/90) ======================= q-point: (-0.53 -0.10 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( 26.420 3.477 10.545) 28.658 3.323 ( -1.496 -31.318 4.727) 31.709 3.635 ( 2.300 -0.217 -12.768) 12.976 3.956 ( 5.800 -7.256 -10.167) 13.771 4.345 ( 1.131 -0.371 21.408) 21.441 4.818 ( 1.819 -0.287 -12.051) 12.191 5.382 ( 0.762 9.945 -8.093) 12.845 5.548 ( 1.201 2.434 9.212) 9.603 5.630 ( -4.865 -1.700 0.818) 5.219 5.748 ( -4.296 6.759 1.580) 8.164 6.104 ( 0.414 -4.923 2.134) 5.382 6.777 ( -0.695 2.987 2.957) 4.260 8.289 ( 2.179 0.917 -2.746) 3.624 8.485 ( -8.018 -1.824 -0.668) 8.250 8.926 ( 4.050 -0.979 -1.054) 4.297 9.149 ( 2.351 -0.784 5.284) 5.836 9.723 ( -1.128 4.868 7.209) 8.772 9.834 ( -5.343 -0.096 7.041) 8.840 10.040 ( 6.488 -4.094 -3.681) 8.509 11.010 ( -3.049 0.428 7.468) 8.078 14.338 ( 1.699 1.737 -11.576) 11.828 14.814 ( -2.810 0.463 0.060) 2.849 15.028 ( 4.041 -0.471 0.175) 4.073 15.365 ( 2.079 -11.605 4.222) 12.522 16.226 ( -3.709 4.705 -3.286) 6.833 16.402 ( 1.740 0.989 -4.630) 5.044 18.880 ( 0.040 1.575 7.344) 7.511 19.429 ( -4.866 2.777 7.787) 9.593 28.480 ( -2.807 3.567 0.823) 4.614 28.590 ( -5.920 1.890 -0.034) 6.215 29.136 ( 8.236 -0.823 6.510) 10.530 29.337 ( -1.489 -8.759 4.432) 9.928 29.772 ( 0.164 1.855 -9.299) 9.484 29.949 ( 4.537 -0.432 -13.160) 13.927 30.932 ( 7.227 -7.045 -3.107) 10.560 33.725 ( -9.009 8.572 14.038) 18.754 ======================= Grid point 86 (45/90) ======================= q-point: ( 0.47 -0.10 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( -15.932 15.932 18.154) 28.935 3.161 ( -19.964 19.964 12.607) 30.920 3.745 ( -5.700 5.700 -5.199) 9.592 4.084 ( -4.471 4.471 -7.235) 9.609 4.535 ( -7.992 7.992 6.849) 13.215 4.604 ( 1.972 -1.972 4.992) 5.718 5.023 ( -7.482 7.482 23.829) 26.073 5.243 ( -1.994 1.994 7.606) 8.112 5.534 ( -2.809 2.809 6.143) 7.316 5.720 ( 9.777 -9.777 -5.377) 14.836 6.298 ( -2.618 2.618 -3.839) 5.334 6.702 ( 2.771 -2.771 3.995) 5.596 8.370 ( -0.804 0.804 -5.455) 5.572 8.374 ( 2.817 -2.817 0.156) 3.987 8.901 ( -1.011 1.011 1.622) 2.163 9.363 ( 6.545 -6.545 0.366) 9.264 9.807 ( 5.140 -5.140 2.630) 7.730 9.879 ( -2.151 2.151 -4.280) 5.251 10.130 ( -0.742 0.742 -0.737) 1.283 11.200 ( 7.678 -7.678 -6.270) 12.539 14.153 ( -5.097 5.097 0.033) 7.208 14.898 ( 3.748 -3.748 -6.214) 8.168 15.163 ( -1.554 1.554 -5.126) 5.577 15.450 ( -1.961 1.961 0.338) 2.794 16.276 ( 0.464 -0.464 -2.847) 2.922 16.321 ( -0.288 0.288 0.158) 0.437 18.910 ( 2.407 -2.407 6.192) 7.065 19.281 ( 5.081 -5.081 8.555) 11.172 28.458 ( 3.771 -3.771 -0.074) 5.334 28.492 ( 4.739 -4.739 -3.477) 7.550 29.268 ( -1.006 1.006 6.483) 6.637 29.445 ( -0.145 0.145 -1.579) 1.592 29.718 ( -5.331 5.331 -8.178) 11.122 29.846 ( -4.216 4.216 -6.010) 8.465 31.257 ( -13.995 13.995 -2.234) 19.917 33.574 ( 17.881 -17.881 8.078) 26.546 ======================= Grid point 88 (46/90) ======================= q-point: (-0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( -0.000 -0.705 -8.126) 8.157 3.251 ( -0.000 -28.910 -12.550) 31.516 3.423 ( 0.000 1.396 0.838) 1.628 3.852 ( 0.000 -13.213 3.759) 13.737 4.534 ( -0.000 -7.248 -11.581) 13.663 4.658 ( 0.000 7.029 7.181) 10.048 5.208 ( -0.000 4.976 -7.443) 8.953 5.473 ( -0.000 -7.528 -10.341) 12.791 5.604 ( -0.000 -5.050 -10.372) 11.536 5.871 ( 0.000 8.991 4.626) 10.111 6.151 ( 0.000 -2.424 2.855) 3.745 6.810 ( -0.000 3.284 -0.612) 3.341 8.236 ( 0.000 1.590 0.823) 1.791 8.648 ( 0.000 -0.615 1.392) 1.522 8.818 ( -0.000 0.646 -0.789) 1.020 9.294 ( 0.000 3.387 11.872) 12.345 9.803 ( -0.000 -6.293 -6.263) 8.879 9.900 ( 0.000 6.781 6.626) 9.481 10.053 ( 0.000 1.263 3.437) 3.661 11.211 ( 0.000 3.901 8.158) 9.042 14.135 ( -0.000 1.248 -6.262) 6.385 14.877 ( 0.000 1.979 4.813) 5.204 15.027 ( 0.000 -0.073 0.844) 0.848 15.413 ( 0.000 -12.808 2.555) 13.060 16.228 ( -0.000 3.658 -0.612) 3.709 16.286 ( -0.000 0.276 -1.852) 1.872 18.988 ( 0.000 4.158 2.390) 4.796 19.564 ( -0.000 1.120 -0.379) 1.183 28.548 ( 0.000 4.054 2.569) 4.800 28.678 ( -0.000 2.660 -0.815) 2.782 29.155 ( 0.000 -1.203 4.656) 4.809 29.422 ( 0.000 -8.389 2.354) 8.713 29.617 ( -0.000 1.678 -5.744) 5.984 29.692 ( -0.000 0.146 -5.388) 5.390 30.820 ( 0.000 -7.172 1.262) 7.283 34.037 ( 0.000 10.563 5.666) 11.987 ======================= Grid point 89 (47/90) ======================= q-point: (-0.39 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.629 ( 11.299 -11.299 -12.536) 20.310 2.694 ( 14.028 -14.028 -10.227) 22.320 3.501 ( 1.143 -1.143 2.089) 2.641 3.648 ( 7.062 -7.062 2.500) 10.295 4.449 ( 5.595 -5.595 -15.219) 17.153 4.749 ( -3.335 3.335 10.239) 11.273 5.259 ( -1.693 1.693 -14.354) 14.553 5.441 ( 3.655 -3.655 -5.950) 7.882 5.484 ( 4.025 -4.025 -18.997) 19.831 5.972 ( -5.841 5.841 4.195) 9.264 6.119 ( 1.330 -1.330 4.494) 4.872 6.849 ( -1.728 1.728 -0.741) 2.554 8.279 ( -0.124 0.124 1.083) 1.097 8.578 ( -7.893 7.893 3.114) 11.588 8.877 ( 1.425 -1.425 -1.401) 2.454 9.330 ( 2.192 -2.192 17.280) 17.556 9.724 ( 3.372 -3.372 -5.914) 7.597 9.995 ( -3.608 3.608 3.553) 6.218 10.054 ( -0.594 0.594 5.378) 5.443 11.252 ( -3.061 3.061 10.101) 10.990 14.167 ( -1.213 1.213 -6.951) 7.160 14.895 ( -1.715 1.715 5.235) 5.769 15.041 ( 0.776 -0.776 1.858) 2.157 15.235 ( 7.588 -7.588 2.111) 10.937 16.249 ( -1.893 1.893 -0.636) 2.751 16.314 ( 0.887 -0.887 -2.957) 3.212 19.043 ( -1.920 1.920 4.475) 5.234 19.563 ( -2.998 2.998 -1.176) 4.399 28.631 ( -4.435 4.435 3.057) 6.977 28.644 ( -4.111 4.111 -0.241) 5.819 29.234 ( 3.599 -3.599 3.762) 6.329 29.241 ( 4.476 -4.476 4.071) 7.526 29.641 ( -0.641 0.641 -5.993) 6.061 29.707 ( 2.261 -2.261 -7.283) 7.954 30.752 ( 6.383 -6.383 0.883) 9.069 34.149 ( -8.932 8.932 8.030) 14.968 ======================= Grid point 92 (48/90) ======================= q-point: ( 0.61 -0.11 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.289 ( -1.797 29.590 5.214) 30.099 3.557 ( -0.946 7.500 -0.740) 7.595 3.919 ( -17.305 2.218 0.791) 17.465 4.079 ( -1.471 2.197 0.066) 2.645 4.578 ( 1.696 2.256 -2.417) 3.716 4.741 ( -0.721 2.470 2.972) 3.931 5.121 ( 2.134 -0.941 1.724) 2.901 5.432 ( 5.847 -11.180 -1.582) 12.715 5.635 ( -1.833 0.488 -3.097) 3.632 5.686 ( -0.572 0.734 6.921) 6.983 6.306 ( -2.913 5.752 -1.535) 6.627 6.708 ( 1.978 -2.421 0.825) 3.233 8.329 ( -1.210 3.545 -0.140) 3.749 8.377 ( -1.159 -2.737 0.089) 2.973 8.971 ( -2.031 -0.171 1.622) 2.605 9.179 ( 5.616 -2.425 -2.534) 6.621 9.741 ( 1.215 -1.514 -1.841) 2.675 9.780 ( 1.350 -5.849 -1.348) 6.152 10.238 ( -3.523 9.735 1.503) 10.462 10.960 ( 3.376 -8.141 -2.909) 9.281 14.268 ( -1.935 6.057 2.423) 6.804 14.729 ( 1.904 -5.081 -1.676) 5.678 15.123 ( -0.717 4.138 -0.780) 4.271 15.497 ( -0.898 -5.328 0.722) 5.452 16.214 ( -0.806 3.465 -2.583) 4.396 16.359 ( 0.219 1.419 1.618) 2.163 18.935 ( 0.991 1.214 -0.168) 1.576 19.302 ( 1.958 -9.015 0.288) 9.229 28.363 ( 1.914 -3.841 -0.701) 4.349 28.411 ( 1.297 -5.841 0.274) 5.989 29.349 ( 0.059 3.737 -0.036) 3.738 29.450 ( -1.161 -1.226 -0.618) 1.798 29.698 ( -1.598 3.592 0.177) 3.936 29.841 ( -0.180 2.376 1.852) 3.018 31.481 ( -8.690 23.714 -1.374) 25.293 33.352 ( 8.652 -22.176 -0.519) 23.809 ======================= Grid point 95 (49/90) ======================= q-point: (-0.26 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( -0.000 -2.352 -24.706) 24.818 2.268 ( -0.000 -27.286 -22.445) 35.332 3.594 ( 0.000 2.599 7.366) 7.811 3.732 ( 0.000 -8.286 6.663) 10.633 4.065 ( -0.000 -10.813 -12.772) 16.735 4.572 ( -0.000 -7.100 -46.952) 47.485 4.866 ( -0.000 4.267 -6.489) 7.767 5.120 ( -0.000 1.181 -5.153) 5.287 5.279 ( -0.000 -9.790 -5.710) 11.333 6.122 ( 0.000 4.419 3.708) 5.769 6.178 ( 0.000 -0.945 2.116) 2.318 6.823 ( -0.000 1.973 -3.269) 3.818 8.388 ( 0.000 2.886 9.048) 9.497 8.742 ( 0.000 5.532 0.246) 5.537 8.814 ( -0.000 0.471 -0.733) 0.871 9.560 ( -0.000 -4.101 -5.547) 6.898 9.749 ( 0.000 9.684 16.329) 18.985 10.080 ( -0.000 0.477 -2.307) 2.356 10.134 ( 0.000 -0.730 9.537) 9.565 11.495 ( 0.000 4.122 9.248) 10.125 14.080 ( -0.000 3.715 -3.772) 5.294 15.009 ( -0.000 0.186 -2.679) 2.685 15.109 ( 0.000 -1.178 8.949) 9.026 15.188 ( 0.000 -8.806 4.624) 9.946 16.291 ( 0.000 -0.309 2.554) 2.572 16.292 ( 0.000 0.129 3.066) 3.069 19.120 ( -0.000 6.341 -0.160) 6.343 19.491 ( -0.000 1.321 -9.013) 9.110 28.674 ( -0.000 3.734 -1.337) 3.966 28.750 ( 0.000 4.041 2.552) 4.780 29.185 ( -0.000 0.547 -2.012) 2.085 29.293 ( 0.000 -8.594 1.336) 8.698 29.564 ( 0.000 -0.480 0.528) 0.714 29.599 ( -0.000 -2.983 -0.020) 2.983 30.753 ( 0.000 -5.541 5.802) 8.023 34.368 ( 0.000 12.876 1.895) 13.015 ======================= Grid point 98 (50/90) ======================= q-point: (-0.26 -0.12 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.048 ( 7.344 28.244 -14.180) 32.446 3.559 ( 11.653 10.057 -4.761) 16.112 3.923 ( 12.515 7.039 3.295) 14.732 4.095 ( -4.523 -2.362 -0.565) 5.134 4.581 ( -1.682 3.647 -1.669) 4.349 4.682 ( 5.934 3.112 -2.579) 7.180 5.147 ( 3.451 2.263 -1.607) 4.429 5.304 ( 4.720 3.472 -19.580) 20.438 5.513 ( -5.492 -11.145 2.978) 12.777 5.604 ( 0.872 -1.005 -4.169) 4.376 6.333 ( -0.269 4.403 1.252) 4.585 6.656 ( -0.794 -2.937 -3.939) 4.977 8.355 ( 1.119 1.447 0.802) 1.997 8.400 ( 0.605 -1.462 2.550) 3.001 8.932 ( 2.468 0.523 -1.898) 3.157 9.211 ( -7.204 -4.341 -0.052) 8.411 9.728 ( -2.164 -5.338 -3.616) 6.801 9.816 ( -6.472 -1.752 2.331) 7.099 10.212 ( 5.496 8.954 -1.035) 10.557 11.030 ( -7.952 -8.535 3.703) 12.239 14.274 ( 6.066 6.474 2.984) 9.360 14.812 ( -4.279 -5.096 6.078) 9.012 15.168 ( -0.743 5.250 3.415) 6.307 15.506 ( 2.557 -4.978 1.553) 5.808 16.218 ( -4.272 2.969 -1.868) 5.528 16.351 ( 2.208 -0.674 0.495) 2.361 18.868 ( -1.197 1.088 -6.380) 6.582 19.214 ( -1.370 -8.792 -7.920) 11.913 28.390 ( -2.554 -3.556 1.685) 4.691 28.430 ( -1.102 -5.329 2.446) 5.966 29.277 ( 0.125 3.208 -6.265) 7.039 29.441 ( -0.749 -2.217 -1.456) 2.756 29.805 ( 2.103 5.325 10.129) 11.635 29.927 ( 4.101 3.070 9.557) 10.843 31.487 ( 5.740 22.259 -0.883) 23.004 33.262 ( -9.625 -22.559 -9.280) 26.224 ======================= Grid point 99 (51/90) ======================= q-point: (-0.26 -0.12 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.681 ( -4.270 4.270 -8.374) 10.324 3.711 ( -1.745 1.745 -3.203) 4.043 3.863 ( -11.877 11.877 -0.272) 16.799 4.205 ( 3.133 -3.133 1.063) 4.557 4.562 ( -6.299 6.299 -4.763) 10.101 4.784 ( 3.669 -3.669 1.311) 5.352 5.225 ( 1.874 -1.874 9.476) 9.840 5.250 ( 3.836 -3.836 2.738) 6.077 5.491 ( 0.920 -0.920 -8.556) 8.654 5.534 ( 2.258 -2.258 -16.103) 16.417 6.388 ( -6.109 6.109 -3.442) 9.300 6.613 ( 4.357 -4.357 -3.104) 6.899 8.401 ( -1.394 1.394 0.464) 2.025 8.403 ( -1.148 1.148 1.274) 2.064 8.984 ( -0.053 0.053 0.290) 0.299 9.060 ( 3.640 -3.640 -1.500) 5.361 9.656 ( -0.272 0.272 -2.790) 2.816 9.679 ( 0.397 -0.397 -2.857) 2.912 10.486 ( -6.988 6.988 2.849) 10.285 10.749 ( 5.481 -5.481 -1.086) 7.826 14.493 ( -3.296 3.296 7.685) 8.988 14.633 ( 3.251 -3.251 2.934) 5.454 15.247 ( -4.262 4.262 3.864) 7.160 15.435 ( 3.925 -3.925 2.776) 6.206 16.210 ( -4.190 4.190 -4.672) 7.545 16.368 ( 2.615 -2.615 -1.259) 3.906 18.903 ( -2.097 2.097 -6.302) 6.965 19.066 ( 5.497 -5.497 -7.062) 10.503 28.322 ( 0.641 -0.641 2.162) 2.344 28.360 ( 2.311 -2.311 2.923) 4.385 29.348 ( -0.985 0.985 -4.754) 4.954 29.371 ( 0.049 -0.049 -4.952) 4.952 29.886 ( -3.209 3.209 10.572) 11.505 30.003 ( 2.006 -2.006 12.823) 13.133 31.920 ( -21.244 21.244 -5.604) 30.562 32.792 ( 19.520 -19.520 -7.963) 28.731 ======================= Grid point 103 (52/90) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -0.000 -0.000 -30.231) 30.231 1.363 ( -0.000 -0.000 -30.231) 30.231 3.190 ( -0.000 -0.000 -69.215) 69.215 3.624 ( -0.000 -0.000 -12.370) 12.370 3.795 ( 0.000 0.000 5.195) 5.195 3.795 ( 0.000 0.000 5.195) 5.195 4.730 ( -0.000 -0.000 -15.636) 15.636 5.117 ( 0.000 0.000 4.672) 4.672 5.117 ( 0.000 0.000 4.672) 4.672 6.169 ( -0.000 -0.000 -2.488) 2.488 6.169 ( -0.000 -0.000 -2.488) 2.488 6.766 ( -0.000 -0.000 -3.883) 3.883 8.671 ( 0.000 0.000 12.746) 12.746 8.806 ( -0.000 -0.000 -0.380) 0.380 8.806 ( -0.000 -0.000 -0.380) 0.380 9.424 ( -0.000 -0.000 -3.607) 3.607 9.995 ( -0.000 -0.000 -5.595) 5.595 9.995 ( -0.000 -0.000 -5.595) 5.595 10.533 ( 0.000 0.000 27.609) 27.609 11.716 ( 0.000 0.000 7.053) 7.053 14.086 ( -0.000 -0.000 -2.323) 2.323 14.934 ( -0.000 -0.000 -4.222) 4.222 14.934 ( -0.000 -0.000 -4.222) 4.222 15.538 ( 0.000 0.000 20.401) 20.401 16.372 ( 0.000 0.000 4.986) 4.986 16.372 ( 0.000 0.000 4.986) 4.986 19.215 ( 0.000 0.000 0.042) 0.042 19.252 ( -0.000 -0.000 -14.823) 14.823 28.669 ( -0.000 -0.000 -2.457) 2.457 28.884 ( 0.000 0.000 4.311) 4.311 29.096 ( -0.000 -0.000 -5.990) 5.990 29.096 ( -0.000 -0.000 -5.990) 5.990 29.621 ( 0.000 0.000 4.589) 4.589 29.621 ( 0.000 0.000 4.589) 4.589 30.838 ( 0.000 0.000 7.226) 7.226 34.585 ( 0.000 0.000 1.751) 1.751 ======================= Grid point 105 (53/90) ======================= q-point: (-0.13 -0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( 19.431 19.431 -16.606) 32.107 2.896 ( 23.937 23.937 -12.251) 36.000 3.724 ( 8.817 8.817 -13.701) 18.526 4.181 ( -2.574 -2.574 -0.202) 3.646 4.262 ( 15.299 15.299 -23.652) 32.055 4.464 ( 3.538 3.538 -6.283) 8.032 4.475 ( 7.524 7.524 -8.610) 13.687 5.361 ( 3.487 3.487 10.984) 12.040 5.416 ( 1.984 1.984 -2.876) 4.018 5.806 ( -7.888 -7.888 2.239) 11.377 6.411 ( 0.992 0.992 8.565) 8.679 6.609 ( -3.477 -3.477 -4.502) 6.667 8.341 ( -3.636 -3.636 -3.188) 6.050 8.501 ( -1.364 -1.364 6.385) 6.670 8.869 ( 0.710 0.710 -1.595) 1.885 9.282 ( -5.413 -5.413 -6.815) 10.249 9.719 ( -5.274 -5.274 -5.242) 9.117 9.931 ( 4.186 4.186 -0.101) 5.921 10.130 ( -5.135 -5.135 -1.950) 7.519 11.320 ( -8.917 -8.917 5.089) 13.599 14.212 ( 7.546 7.546 5.819) 12.155 14.990 ( 0.028 0.028 1.882) 1.882 15.341 ( -2.607 -2.607 11.916) 12.473 15.465 ( 3.703 3.703 1.928) 5.581 16.280 ( -4.252 -4.252 -3.273) 6.846 16.354 ( -1.318 -1.318 3.203) 3.706 18.715 ( -2.187 -2.187 -11.876) 12.272 19.045 ( -4.373 -4.373 -13.389) 14.748 28.470 ( -2.608 -2.608 1.038) 3.832 28.590 ( -4.193 -4.193 6.190) 8.572 29.111 ( 0.829 0.829 -7.916) 8.003 29.446 ( -3.235 -3.235 -1.666) 4.869 30.022 ( 6.683 6.683 9.847) 13.649 30.034 ( 8.961 8.961 22.753) 26.044 31.284 ( 10.578 10.578 0.220) 14.961 33.277 ( -19.073 -19.073 -21.000) 34.184 ======================= Grid point 106 (54/90) ======================= q-point: (-0.13 -0.12 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.241 ( 16.697 16.697 -11.871) 26.429 3.755 ( 10.134 10.134 -2.431) 14.537 3.854 ( -4.759 -4.759 -12.622) 14.304 4.071 ( 5.099 5.099 0.510) 7.229 4.570 ( -1.111 -1.111 -15.350) 15.431 4.630 ( -0.242 -0.242 -4.276) 4.289 4.876 ( 12.723 12.723 -13.391) 22.428 5.291 ( -7.602 -7.602 -4.688) 11.728 5.500 ( 2.647 2.647 15.152) 15.608 5.576 ( -2.273 -2.273 9.421) 9.954 6.403 ( -0.205 -0.205 -0.882) 0.929 6.464 ( -3.016 -3.016 -6.443) 7.726 8.334 ( 2.494 2.494 -3.981) 5.319 8.446 ( -1.965 -1.965 -0.113) 2.781 8.936 ( 2.731 2.731 0.201) 3.867 9.082 ( -4.129 -4.129 -0.947) 5.916 9.559 ( -1.155 -1.155 -6.281) 6.490 9.692 ( -7.109 -7.109 -5.664) 11.539 10.421 ( 11.138 11.138 0.692) 15.767 10.895 ( -11.210 -11.210 3.009) 16.136 14.560 ( 8.460 8.460 9.356) 15.188 14.869 ( -5.868 -5.868 10.016) 13.007 15.351 ( 2.994 2.994 3.338) 5.392 15.494 ( -2.424 -2.424 4.226) 5.442 16.176 ( 0.341 0.341 -7.070) 7.087 16.264 ( -2.797 -2.797 -1.530) 4.241 18.724 ( 2.079 2.079 -10.108) 10.527 18.860 ( -4.191 -4.191 -11.362) 12.815 28.403 ( -0.378 -0.378 3.908) 3.944 28.446 ( -2.423 -2.423 6.086) 6.984 29.179 ( 2.433 2.433 -7.852) 8.572 29.304 ( -3.422 -3.422 -5.926) 7.650 30.242 ( 3.321 3.321 16.773) 17.419 30.267 ( 2.338 2.338 22.251) 22.496 31.823 ( 15.110 15.110 -9.162) 23.250 32.512 ( -17.712 -17.712 -17.411) 30.506 ======================= Grid point 118 (55/90) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( -0.000 16.108 0.000) 16.108 1.514 ( -0.000 33.900 0.000) 33.900 2.574 ( -0.000 55.419 0.000) 55.419 3.752 ( -0.000 15.832 0.000) 15.832 4.144 ( -0.000 12.508 0.000) 12.508 4.155 ( 0.000 -5.042 -0.000) 5.042 4.202 ( -0.000 10.858 0.000) 10.858 5.436 ( 0.000 -2.628 -0.000) 2.628 5.600 ( -0.000 7.406 0.000) 7.406 5.893 ( 0.000 -2.531 -0.000) 2.531 6.599 ( 0.000 -3.482 -0.000) 3.482 7.476 ( 0.000 -16.081 -0.000) 16.081 8.017 ( 0.000 -0.480 -0.000) 0.480 8.817 ( -0.000 0.687 0.000) 0.687 8.822 ( 0.000 -6.702 -0.000) 6.702 8.846 ( -0.000 2.650 0.000) 2.650 9.370 ( -0.000 0.768 0.000) 0.768 9.909 ( -0.000 3.601 0.000) 3.601 10.044 ( 0.000 -14.954 -0.000) 14.954 11.645 ( 0.000 -10.391 -0.000) 10.391 14.271 ( -0.000 10.691 0.000) 10.691 14.813 ( 0.000 -0.512 -0.000) 0.512 15.603 ( -0.000 12.140 0.000) 12.140 15.813 ( 0.000 -14.743 -0.000) 14.743 16.284 ( 0.000 -8.969 -0.000) 8.969 16.533 ( -0.000 1.212 0.000) 1.212 18.289 ( -0.000 4.229 0.000) 4.229 18.772 ( 0.000 -0.808 -0.000) 0.808 28.542 ( 0.000 -2.118 -0.000) 2.118 28.899 ( 0.000 -2.025 -0.000) 2.025 28.910 ( 0.000 -3.899 -0.000) 3.899 29.664 ( 0.000 -4.843 -0.000) 4.843 29.804 ( -0.000 3.092 0.000) 3.092 31.003 ( 0.000 -1.233 -0.000) 1.233 31.222 ( -0.000 11.392 0.000) 11.392 32.488 ( 0.000 -7.069 -0.000) 7.069 ======================= Grid point 119 (56/90) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 49.815 8.959 -0.000) 50.614 2.275 ( 9.267 27.202 0.000) 28.737 3.595 ( 0.759 36.984 0.000) 36.992 3.973 ( -6.729 -1.944 -0.000) 7.004 4.124 ( 5.675 10.856 0.000) 12.250 4.331 ( 3.015 -5.710 -0.000) 6.458 4.532 ( 4.627 17.914 0.000) 18.502 5.445 ( 6.023 1.150 -0.000) 6.132 5.745 ( -8.229 -3.411 -0.000) 8.908 5.798 ( 0.722 10.563 0.000) 10.587 6.476 ( -3.030 -5.825 -0.000) 6.566 7.017 ( -6.471 -19.563 -0.000) 20.605 8.052 ( 0.326 4.043 0.000) 4.056 8.635 ( -3.412 -7.260 -0.000) 8.022 8.828 ( 0.150 2.414 0.000) 2.419 8.958 ( 2.749 4.156 0.000) 4.983 9.449 ( 3.888 -3.172 -0.000) 5.017 9.659 ( -4.120 -14.244 -0.000) 14.828 10.043 ( 4.201 6.170 0.000) 7.464 11.336 ( -4.738 -14.050 -0.000) 14.827 14.562 ( 4.640 11.055 0.000) 11.989 14.882 ( 7.148 0.689 -0.000) 7.181 15.472 ( -0.444 -16.634 -0.000) 16.640 15.863 ( -1.644 14.802 0.000) 14.893 15.990 ( -7.789 -9.709 -0.000) 12.447 16.529 ( -3.415 0.331 0.000) 3.431 18.385 ( 0.679 3.846 0.000) 3.905 18.696 ( -4.656 -0.919 0.000) 4.745 28.512 ( 0.111 -0.234 -0.000) 0.259 28.800 ( -1.804 -4.571 -0.000) 4.914 28.866 ( 1.282 -1.691 -0.000) 2.122 29.376 ( -9.306 -6.570 -0.000) 11.391 30.109 ( 16.808 3.160 -0.000) 17.103 31.028 ( 7.438 -6.609 -0.000) 9.950 31.477 ( -1.521 13.447 0.000) 13.533 32.223 ( -11.342 -4.892 -0.000) 12.352 ======================= Grid point 120 (57/90) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.868 ( 47.365 5.507 -0.000) 47.684 2.969 ( 10.275 19.359 0.000) 21.917 3.526 ( -11.969 -9.146 -0.000) 15.063 3.841 ( -2.530 -33.456 -0.000) 33.552 4.354 ( -0.173 20.982 0.000) 20.983 4.483 ( 4.001 3.978 0.000) 5.642 4.993 ( 2.088 19.002 0.000) 19.117 5.418 ( -15.126 -4.084 -0.000) 15.667 5.780 ( 12.895 9.257 0.000) 15.874 6.064 ( 3.280 11.706 0.000) 12.157 6.214 ( -6.952 -9.952 -0.000) 12.139 6.470 ( -10.124 -14.482 -0.000) 17.670 8.193 ( 2.248 6.531 0.000) 6.907 8.403 ( -5.639 -5.452 -0.000) 7.844 8.968 ( 6.505 4.675 0.000) 8.010 9.128 ( 3.542 5.955 0.000) 6.929 9.269 ( -5.308 -11.341 -0.000) 12.522 9.343 ( -4.683 -5.805 -0.000) 7.459 10.404 ( 12.878 9.327 0.000) 15.901 10.890 ( -8.033 -15.334 -0.000) 17.311 14.854 ( 8.925 3.658 0.000) 9.645 15.134 ( -0.797 -14.146 -0.000) 14.169 15.171 ( 10.920 8.080 0.000) 13.584 15.592 ( -10.026 -10.321 -0.000) 14.389 16.143 ( -0.618 13.952 0.000) 13.966 16.391 ( -9.604 -0.273 0.000) 9.608 18.474 ( 0.442 3.893 0.000) 3.918 18.575 ( -4.872 -0.627 0.000) 4.912 28.550 ( 1.871 1.940 0.000) 2.695 28.662 ( -2.711 -3.776 -0.000) 4.648 28.909 ( 3.922 1.064 0.000) 4.064 29.082 ( -5.460 -6.199 -0.000) 8.261 30.558 ( 20.897 0.878 -0.000) 20.915 30.930 ( 5.336 -17.226 -0.000) 18.034 31.696 ( -4.642 13.958 0.000) 14.710 31.907 ( -15.256 2.752 0.000) 15.503 ======================= Grid point 125 (58/90) ======================= q-point: ( 0.28 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 0.000 11.888 18.105) 21.659 2.485 ( 0.000 24.773 25.633) 35.648 3.775 ( 0.000 39.013 16.322) 42.290 4.009 ( -0.000 9.930 -4.866) 11.058 4.153 ( 0.000 -7.412 10.376) 12.752 4.320 ( 0.000 -2.680 2.138) 3.429 4.487 ( 0.000 19.467 0.822) 19.484 5.397 ( 0.000 -0.360 1.513) 1.555 5.464 ( -0.000 4.570 -15.796) 16.444 6.101 ( 0.000 2.595 10.182) 10.508 6.537 ( 0.000 -4.569 2.823) 5.371 6.626 ( -0.000 -7.734 -29.614) 30.607 8.277 ( 0.000 -1.641 9.752) 9.889 8.651 ( -0.000 -6.428 -1.002) 6.506 8.827 ( -0.000 1.041 -0.717) 1.264 9.087 ( 0.000 -3.225 12.235) 12.653 9.453 ( 0.000 1.132 6.440) 6.539 9.775 ( 0.000 -16.950 5.392) 17.787 10.009 ( 0.000 4.381 0.758) 4.446 11.363 ( -0.000 -13.550 -2.148) 13.719 14.410 ( -0.000 12.317 -8.615) 15.031 14.831 ( 0.000 -0.685 2.842) 2.923 15.445 ( -0.000 -14.215 -4.729) 14.981 15.755 ( -0.000 7.958 -8.673) 11.771 16.128 ( 0.000 -6.451 3.349) 7.269 16.525 ( -0.000 1.758 -3.643) 4.045 18.467 ( 0.000 1.750 8.117) 8.303 18.916 ( 0.000 -1.032 13.800) 13.839 28.524 ( 0.000 -0.844 0.989) 1.300 28.750 ( -0.000 -3.965 -5.505) 6.784 28.890 ( 0.000 -2.614 3.634) 4.476 29.562 ( 0.000 -7.418 3.090) 8.036 29.848 ( -0.000 4.376 -3.358) 5.515 30.656 ( -0.000 6.133 -28.367) 29.022 31.178 ( -0.000 6.199 -10.272) 11.998 32.891 ( 0.000 -9.510 33.467) 34.792 ======================= Grid point 126 (59/90) ======================= q-point: ( 0.28 -0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 40.123 8.572 8.988) 42.002 3.011 ( 6.474 17.300 18.959) 26.470 3.824 ( -5.152 -21.614 4.513) 22.673 4.009 ( -4.945 -12.179 9.353) 16.132 4.306 ( 8.713 4.605 -1.529) 9.973 4.432 ( 0.847 19.498 9.580) 21.741 4.936 ( 1.129 19.986 -2.270) 20.147 5.533 ( -3.100 2.384 -10.626) 11.323 5.546 ( 6.281 7.982 -1.097) 10.216 6.043 ( -7.998 2.596 -2.605) 8.803 6.324 ( -4.396 -10.659 -4.981) 12.559 6.522 ( 1.555 -4.052 -0.472) 4.366 8.283 ( -1.312 3.100 7.511) 8.231 8.491 ( -3.126 -4.383 -0.225) 5.388 8.884 ( 2.511 2.629 0.318) 3.649 9.087 ( 0.687 1.493 1.819) 2.452 9.447 ( -1.996 -10.581 7.085) 12.889 9.468 ( -0.479 -2.543 6.972) 7.437 10.178 ( 6.871 6.066 -1.209) 9.245 11.018 ( -4.329 -14.479 -0.078) 15.113 14.669 ( 1.912 8.293 -7.082) 11.072 14.917 ( 7.655 2.236 -1.452) 8.106 15.153 ( 0.782 -12.812 -0.399) 12.842 15.653 ( -4.482 -10.144 -7.643) 13.469 16.182 ( -1.775 10.565 0.325) 10.718 16.521 ( -4.155 1.743 -2.451) 5.130 18.520 ( 0.327 2.500 5.550) 6.096 18.843 ( -4.915 0.259 13.680) 14.539 28.506 ( -1.065 0.491 -1.453) 1.867 28.657 ( -1.995 -2.328 -4.157) 5.166 28.884 ( 4.133 -1.450 4.791) 6.491 29.284 ( -6.145 -8.410 5.478) 11.768 30.103 ( 12.511 2.673 -6.101) 14.174 30.704 ( 5.869 -7.747 -13.951) 17.002 31.327 ( -1.409 7.715 -19.355) 20.883 32.698 ( -9.122 1.453 30.070) 31.456 ======================= Grid point 127 (60/90) ======================= q-point: ( 0.28 -0.15 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.969 ( 17.921 -17.921 3.388) 25.569 3.012 ( 17.145 -17.145 0.650) 24.255 3.377 ( 2.808 -2.808 16.707) 17.172 3.740 ( -5.073 5.073 17.521) 18.932 4.525 ( -0.078 0.078 -3.960) 3.961 4.605 ( 1.217 -1.217 8.880) 9.045 5.240 ( -6.997 6.997 -8.563) 13.086 5.432 ( -8.384 8.384 1.025) 11.900 5.841 ( -1.371 1.371 -7.393) 7.643 5.985 ( -2.259 2.259 -15.005) 15.341 6.037 ( 3.450 -3.450 2.581) 5.519 6.493 ( -1.609 1.609 9.030) 9.313 8.326 ( -0.717 0.717 1.692) 1.972 8.386 ( -1.747 1.747 3.216) 4.056 8.999 ( 0.389 -0.389 -1.777) 1.860 9.081 ( 1.713 -1.713 0.102) 2.425 9.349 ( -0.892 0.892 8.946) 9.034 9.366 ( -0.055 0.055 7.676) 7.676 10.443 ( 5.214 -5.214 -6.604) 9.899 10.697 ( 1.553 -1.553 5.609) 6.024 14.805 ( 1.601 -1.601 -3.163) 3.890 14.934 ( 3.223 -3.223 -5.176) 6.897 15.228 ( 3.526 -3.526 -2.166) 5.436 15.347 ( 2.852 -2.852 -4.707) 6.199 16.319 ( -6.343 6.343 -4.794) 10.171 16.459 ( -4.666 4.666 1.525) 6.772 18.558 ( -0.650 0.650 4.453) 4.547 18.781 ( -3.996 3.996 13.882) 14.989 28.503 ( -0.496 0.496 -4.527) 4.581 28.604 ( -1.104 1.104 -2.430) 2.888 28.982 ( 3.055 -3.055 5.758) 7.198 29.057 ( 1.947 -1.947 6.746) 7.286 30.322 ( 5.072 -5.072 -13.083) 14.920 30.634 ( 11.477 -11.477 -3.276) 16.558 31.397 ( -4.979 4.979 -21.648) 22.765 32.614 ( -9.322 9.322 28.569) 31.464 ======================= Grid point 133 (61/90) ======================= q-point: ( 0.41 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 0.000 7.738 20.015) 21.459 3.416 ( 0.000 11.777 22.877) 25.731 3.924 ( -0.000 2.720 -14.915) 15.161 3.946 ( 0.000 -19.851 4.050) 20.260 4.301 ( 0.000 -6.711 3.304) 7.481 4.854 ( -0.000 14.639 -4.483) 15.310 4.873 ( 0.000 14.702 29.476) 32.939 5.314 ( -0.000 7.294 -8.587) 11.266 5.503 ( 0.000 5.100 3.175) 6.007 6.026 ( -0.000 -4.395 -15.417) 16.031 6.198 ( 0.000 -3.563 0.188) 3.568 6.611 ( 0.000 1.718 6.833) 7.045 8.342 ( -0.000 -0.696 -2.625) 2.716 8.621 ( 0.000 -1.507 5.561) 5.761 8.834 ( -0.000 1.248 -0.928) 1.555 9.128 ( 0.000 -3.725 1.496) 4.014 9.607 ( 0.000 -8.586 6.138) 10.554 9.668 ( 0.000 1.296 10.766) 10.844 10.075 ( -0.000 1.749 -2.156) 2.776 11.068 ( 0.000 -10.500 0.572) 10.516 14.440 ( -0.000 9.575 -11.048) 14.620 14.895 ( 0.000 -0.696 4.395) 4.450 15.044 ( -0.000 -8.622 -8.119) 11.843 15.584 ( -0.000 -10.394 -1.637) 10.522 16.196 ( -0.000 6.988 -1.198) 7.090 16.462 ( -0.000 1.857 -5.795) 6.085 18.675 ( 0.000 1.255 8.780) 8.869 19.220 ( 0.000 0.089 14.725) 14.725 28.507 ( -0.000 -0.809 -1.651) 1.838 28.633 ( -0.000 0.373 -0.325) 0.495 28.936 ( 0.000 -2.781 6.035) 6.645 29.472 ( 0.000 -9.156 4.370) 10.145 29.842 ( -0.000 4.602 -6.322) 7.820 30.218 ( -0.000 3.015 -22.052) 22.257 31.057 ( -0.000 -0.179 -7.745) 7.747 33.361 ( 0.000 -0.473 22.522) 22.527 ======================= Grid point 134 (62/90) ======================= q-point: ( 0.41 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.355 ( 31.386 5.526 13.492) 34.607 3.175 ( -2.397 -34.655 7.222) 35.481 3.742 ( 3.054 3.191 22.022) 22.461 3.949 ( -2.254 -1.808 -7.510) 8.047 4.244 ( 6.454 -4.054 -10.239) 12.764 5.019 ( 0.058 0.908 26.593) 26.608 5.086 ( -0.082 5.712 -8.395) 10.155 5.516 ( -0.451 11.076 -4.539) 11.978 5.716 ( 2.204 10.630 -1.277) 10.931 5.826 ( -9.339 -1.348 -11.286) 14.711 6.079 ( -1.747 -7.104 0.198) 7.318 6.674 ( 0.118 2.521 6.914) 7.361 8.342 ( 0.863 0.054 -1.617) 1.834 8.488 ( -5.310 -1.001 1.127) 5.520 8.936 ( 4.262 0.709 0.049) 4.321 9.082 ( 0.799 -2.677 1.482) 3.162 9.541 ( -0.223 2.474 9.738) 10.050 9.636 ( -4.309 -0.308 10.640) 11.483 10.152 ( 6.653 -2.383 -6.067) 9.314 10.864 ( -2.591 -4.547 6.515) 8.357 14.618 ( 1.798 4.300 -13.818) 14.583 14.820 ( -2.983 -2.728 -0.872) 4.135 15.040 ( 8.998 -0.010 0.132) 8.999 15.307 ( -1.567 -12.845 -0.812) 12.965 16.318 ( -3.944 7.202 -4.826) 9.524 16.495 ( -0.662 1.788 -4.032) 4.460 18.705 ( 0.230 0.806 8.638) 8.679 19.191 ( -4.396 2.829 14.517) 15.429 28.484 ( -2.865 2.025 -1.218) 3.714 28.599 ( -3.289 1.218 -1.047) 3.661 28.990 ( 7.889 -0.883 7.127) 10.668 29.222 ( -2.053 -9.887 6.339) 11.922 29.981 ( 3.252 2.152 -9.967) 10.703 30.253 ( 5.506 -5.164 -14.492) 16.340 31.082 ( 1.490 -0.269 -12.345) 12.438 33.339 ( -7.471 6.506 22.919) 24.969 ======================= Grid point 140 (63/90) ======================= q-point: (-0.46 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( 0.000 3.611 12.555) 13.064 3.340 ( 0.000 -31.305 4.020) 31.562 3.599 ( -0.000 0.304 -15.700) 15.703 3.898 ( -0.000 -7.238 -7.285) 10.270 4.333 ( 0.000 0.120 21.605) 21.605 4.795 ( -0.000 -0.268 -13.448) 13.450 5.372 ( -0.000 9.773 -7.659) 12.416 5.532 ( 0.000 2.397 10.327) 10.602 5.671 ( -0.000 1.509 -0.927) 1.771 5.805 ( 0.000 3.559 0.409) 3.582 6.105 ( 0.000 -4.215 1.253) 4.397 6.783 ( 0.000 3.292 3.345) 4.693 8.264 ( -0.000 1.118 -2.968) 3.171 8.619 ( 0.000 -3.573 1.232) 3.780 8.838 ( -0.000 1.136 -1.111) 1.589 9.123 ( 0.000 -1.961 4.498) 4.907 9.744 ( 0.000 5.428 8.575) 10.149 9.891 ( 0.000 -1.359 4.797) 4.986 9.963 ( -0.000 -2.513 -2.036) 3.234 11.044 ( 0.000 -0.431 7.772) 7.784 14.320 ( -0.000 3.066 -11.549) 11.949 14.851 ( -0.000 -0.093 -1.804) 1.806 14.973 ( 0.000 -0.438 3.933) 3.957 15.346 ( 0.000 -13.408 3.203) 13.785 16.279 ( -0.000 5.457 -3.751) 6.622 16.370 ( -0.000 1.180 -5.725) 5.845 18.879 ( 0.000 1.853 7.546) 7.770 19.484 ( 0.000 1.737 8.011) 8.197 28.510 ( 0.000 3.303 0.774) 3.392 28.679 ( 0.000 2.018 0.812) 2.175 29.022 ( 0.000 -2.182 7.099) 7.427 29.357 ( 0.000 -10.346 4.163) 11.152 29.772 ( -0.000 3.346 -8.225) 8.879 29.888 ( -0.000 0.546 -13.030) 13.041 30.859 ( -0.000 -4.753 -5.509) 7.276 33.823 ( 0.000 7.085 14.898) 16.497 ======================= Grid point 141 (64/90) ======================= q-point: (-0.46 -0.17 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.668 ( 11.710 -11.710 7.586) 18.216 2.696 ( 12.719 -12.719 8.631) 19.951 3.631 ( 0.786 -0.786 -13.744) 13.789 3.781 ( 7.297 -7.297 -14.021) 17.409 4.347 ( -0.055 0.055 26.172) 26.172 4.790 ( 1.705 -1.705 -17.359) 17.526 5.528 ( -0.255 0.255 -0.422) 0.555 5.570 ( -1.787 1.787 0.616) 2.601 5.599 ( -1.600 1.600 -8.175) 8.483 5.896 ( -5.113 5.113 2.578) 7.677 6.030 ( 1.472 -1.472 3.812) 4.344 6.823 ( -1.373 1.373 3.365) 3.885 8.306 ( 0.171 -0.171 -2.558) 2.569 8.514 ( -5.426 5.426 1.858) 7.896 8.908 ( 1.457 -1.457 -1.532) 2.567 9.080 ( 4.815 -4.815 6.731) 9.574 9.814 ( -1.424 1.424 1.593) 2.568 9.859 ( -3.259 3.259 9.239) 10.324 9.951 ( 3.462 -3.462 0.454) 4.917 11.037 ( -1.513 1.513 10.431) 10.648 14.363 ( -0.989 0.989 -12.101) 12.182 14.841 ( -1.742 1.742 0.747) 2.575 15.011 ( 1.779 -1.779 0.092) 2.518 15.153 ( 7.380 -7.380 5.410) 11.756 16.315 ( -3.690 3.690 -5.268) 7.416 16.408 ( 0.420 -0.420 -5.571) 5.602 18.902 ( -0.532 0.532 8.589) 8.622 19.495 ( -3.001 3.001 7.653) 8.751 28.577 ( -4.547 4.547 2.008) 6.736 28.637 ( -3.328 3.328 0.655) 4.752 29.113 ( 4.843 -4.843 7.177) 9.920 29.144 ( 5.531 -5.531 5.146) 9.363 29.809 ( -1.560 1.560 -9.520) 9.772 29.909 ( 2.698 -2.698 -11.123) 11.759 30.819 ( 3.543 -3.543 -7.796) 9.267 33.895 ( -6.629 6.629 16.386) 18.878 ======================= Grid point 147 (65/90) ======================= q-point: (-0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( -0.000 -0.593 -11.673) 11.688 2.655 ( -0.000 -24.797 -12.500) 27.770 3.461 ( 0.000 1.946 2.063) 2.836 3.598 ( 0.000 -10.030 3.014) 10.473 4.384 ( -0.000 -6.196 -17.259) 18.337 4.784 ( 0.000 4.734 12.161) 13.050 5.303 ( -0.000 3.669 -11.430) 12.004 5.343 ( -0.000 -3.791 -18.355) 18.743 5.469 ( -0.000 -7.207 -15.023) 16.662 6.032 ( 0.000 5.806 4.749) 7.500 6.109 ( 0.000 -1.403 3.972) 4.213 6.867 ( -0.000 1.959 -0.605) 2.050 8.276 ( 0.000 1.438 1.453) 2.044 8.717 ( 0.000 7.254 2.868) 7.800 8.834 ( -0.000 0.769 -1.180) 1.409 9.287 ( 0.000 -4.047 20.962) 21.349 9.687 ( -0.000 -4.408 -6.561) 7.904 10.025 ( 0.000 4.615 5.065) 6.852 10.070 ( 0.000 0.486 3.592) 3.625 11.285 ( 0.000 2.813 10.753) 11.115 14.185 ( -0.000 3.208 -6.722) 7.448 14.915 ( 0.000 1.469 6.028) 6.204 15.025 ( 0.000 -0.059 1.210) 1.211 15.154 ( 0.000 -10.927 2.292) 11.165 16.280 ( -0.000 1.424 -2.123) 2.556 16.291 ( -0.000 0.222 -2.670) 2.679 19.062 ( 0.000 2.521 5.440) 5.995 19.600 ( -0.000 2.017 -1.093) 2.294 28.660 ( 0.000 6.202 2.276) 6.606 28.728 ( 0.000 1.925 -0.013) 1.925 29.132 ( 0.000 -0.847 6.018) 6.078 29.237 ( 0.000 -8.690 4.255) 9.676 29.649 ( -0.000 1.229 -7.608) 7.707 29.678 ( -0.000 -1.151 -7.294) 7.385 30.684 ( -0.000 -5.118 -0.010) 5.118 34.248 ( 0.000 8.356 9.568) 12.703 ======================= Grid point 151 (66/90) ======================= q-point: ( 0.68 -0.18 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.663 ( -7.928 7.928 6.624) 13.023 3.810 ( -2.736 2.736 -3.173) 5.004 3.928 ( -9.306 9.306 -4.681) 13.968 4.140 ( -0.816 0.816 3.939) 4.104 4.628 ( -2.482 2.482 -2.096) 4.088 4.754 ( 1.546 -1.546 1.750) 2.800 5.098 ( 0.800 -0.800 0.922) 1.460 5.214 ( 7.369 -7.369 -1.158) 10.486 5.652 ( -1.042 1.042 -2.588) 2.978 5.688 ( 0.490 -0.490 3.927) 3.988 6.436 ( -5.609 5.609 -1.042) 8.001 6.637 ( 3.787 -3.787 0.828) 5.419 8.379 ( -1.696 1.696 0.336) 2.421 8.391 ( -1.620 1.620 -0.281) 2.308 8.970 ( -0.877 0.877 1.035) 1.616 9.091 ( 4.940 -4.940 -1.132) 7.078 9.685 ( 1.004 -1.004 -0.065) 1.422 9.719 ( 2.076 -2.076 -1.460) 3.279 10.440 ( -8.356 8.356 1.613) 11.927 10.781 ( 7.748 -7.748 -2.026) 11.144 14.397 ( -5.350 5.350 1.677) 7.750 14.616 ( 4.903 -4.903 -1.381) 7.070 15.213 ( -3.772 3.772 -0.727) 5.384 15.391 ( 4.186 -4.186 0.807) 5.974 16.286 ( -2.820 2.820 -2.048) 4.484 16.365 ( 0.733 -0.733 1.521) 1.840 18.972 ( -2.143 2.143 -0.056) 3.031 19.140 ( 5.522 -5.522 0.177) 7.811 28.306 ( 1.432 -1.432 -0.573) 2.105 28.325 ( 2.212 -2.212 0.442) 3.160 29.398 ( -1.115 1.115 0.522) 1.661 29.433 ( 0.420 -0.420 -0.705) 0.921 29.774 ( -2.929 2.929 -0.365) 4.158 29.854 ( 0.675 -0.675 1.055) 1.422 31.987 ( -21.208 21.208 -0.948) 30.007 32.872 ( 20.428 -20.428 0.238) 28.890 ======================= Grid point 154 (67/90) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( -0.000 -0.000 -25.384) 25.384 1.947 ( -0.000 -0.000 -25.384) 25.384 3.640 ( 0.000 0.000 9.041) 9.041 3.640 ( 0.000 0.000 9.041) 9.041 3.930 ( -0.000 -0.000 -16.759) 16.759 4.484 ( -0.000 -0.000 -53.584) 53.584 4.959 ( -0.000 -0.000 -4.047) 4.047 5.134 ( -0.000 -0.000 -6.194) 6.194 5.134 ( -0.000 -0.000 -6.194) 6.194 6.168 ( 0.000 0.000 2.250) 2.250 6.168 ( 0.000 0.000 2.250) 2.250 6.844 ( -0.000 -0.000 -3.289) 3.289 8.416 ( 0.000 0.000 10.230) 10.230 8.820 ( -0.000 -0.000 -0.900) 0.900 8.820 ( -0.000 -0.000 -0.900) 0.900 9.516 ( -0.000 -0.000 -5.193) 5.193 9.883 ( 0.000 0.000 33.581) 33.581 10.086 ( -0.000 -0.000 -2.418) 2.418 10.086 ( -0.000 -0.000 -2.418) 2.418 11.539 ( 0.000 0.000 9.747) 9.747 14.140 ( -0.000 -0.000 -3.072) 3.072 15.010 ( -0.000 -0.000 -2.580) 2.580 15.010 ( -0.000 -0.000 -2.580) 2.580 15.159 ( 0.000 0.000 15.113) 15.113 16.288 ( 0.000 0.000 2.337) 2.337 16.288 ( 0.000 0.000 2.337) 2.337 19.188 ( 0.000 0.000 2.901) 2.901 19.512 ( -0.000 -0.000 -9.410) 9.410 28.722 ( -0.000 -0.000 -2.407) 2.407 28.799 ( 0.000 0.000 3.527) 3.527 29.190 ( -0.000 -0.000 -1.233) 1.233 29.190 ( -0.000 -0.000 -1.233) 1.233 29.560 ( -0.000 -0.000 -0.390) 0.390 29.560 ( -0.000 -0.000 -0.390) 0.390 30.691 ( 0.000 0.000 5.997) 5.997 34.514 ( 0.000 0.000 5.530) 5.530 ======================= Grid point 157 (68/90) ======================= q-point: (-0.19 -0.19 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.478 ( 13.647 13.647 -10.595) 22.016 3.809 ( 5.345 5.345 -2.294) 7.899 4.020 ( 5.785 5.785 3.773) 9.010 4.047 ( -1.318 -1.318 -6.011) 6.293 4.660 ( 2.000 2.000 0.785) 2.935 4.708 ( -0.143 -0.143 -2.714) 2.721 5.181 ( 1.023 1.023 5.335) 5.527 5.300 ( -7.044 -7.044 5.830) 11.543 5.395 ( 4.996 4.996 -19.053) 20.321 5.567 ( -2.391 -2.391 -8.244) 8.911 6.432 ( 3.731 3.731 -1.218) 5.415 6.581 ( -3.189 -3.189 -4.421) 6.315 8.379 ( 2.012 2.012 -0.488) 2.887 8.421 ( 0.742 0.742 2.073) 2.323 8.947 ( 1.704 1.704 -1.015) 2.615 9.099 ( -5.592 -5.592 -0.378) 7.917 9.656 ( -1.136 -1.136 -2.965) 3.372 9.742 ( -4.632 -4.632 0.207) 6.554 10.418 ( 9.746 9.746 -0.487) 13.792 10.832 ( -9.746 -9.746 2.846) 14.073 14.420 ( 7.028 7.028 3.908) 10.680 14.695 ( -5.910 -5.910 6.225) 10.422 15.267 ( 3.344 3.344 3.990) 6.188 15.413 ( -3.033 -3.033 2.872) 5.161 16.281 ( 0.728 0.728 -2.676) 2.868 16.315 ( -0.619 -0.619 -2.876) 3.006 18.904 ( 2.068 2.068 -6.442) 7.075 19.061 ( -5.046 -5.046 -7.198) 10.135 28.341 ( -1.562 -1.562 1.958) 2.952 28.347 ( -1.919 -1.919 3.386) 4.339 29.326 ( 1.747 1.747 -5.843) 6.344 29.402 ( -1.712 -1.712 -3.336) 4.122 29.906 ( 3.098 3.098 12.088) 12.858 29.955 ( 0.795 0.795 10.045) 10.107 31.958 ( 19.067 19.067 -3.868) 27.241 32.781 ( -19.924 -19.924 -8.551) 29.446 ======================= Grid point 176 (69/90) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -0.000 14.633 0.000) 14.633 2.175 ( -0.000 29.422 0.000) 29.422 3.586 ( -0.000 39.024 0.000) 39.024 4.048 ( 0.000 -3.148 -0.000) 3.148 4.057 ( -0.000 12.135 0.000) 12.135 4.301 ( 0.000 -5.249 -0.000) 5.249 4.480 ( -0.000 20.041 0.000) 20.041 5.381 ( 0.000 -0.297 -0.000) 0.297 5.789 ( -0.000 10.505 0.000) 10.505 5.838 ( 0.000 -2.563 -0.000) 2.563 6.508 ( 0.000 -5.248 -0.000) 5.248 7.085 ( 0.000 -20.979 -0.000) 20.979 8.050 ( -0.000 3.844 0.000) 3.844 8.672 ( 0.000 -7.373 -0.000) 7.373 8.836 ( -0.000 1.192 0.000) 1.192 8.922 ( -0.000 4.687 0.000) 4.687 9.382 ( -0.000 0.261 0.000) 0.261 9.713 ( 0.000 -16.100 -0.000) 16.100 10.001 ( -0.000 5.208 0.000) 5.208 11.386 ( 0.000 -14.261 -0.000) 14.261 14.517 ( -0.000 12.527 0.000) 12.527 14.800 ( 0.000 -0.671 -0.000) 0.671 15.476 ( 0.000 -16.871 -0.000) 16.871 15.885 ( -0.000 14.519 0.000) 14.519 16.074 ( 0.000 -11.143 -0.000) 11.143 16.564 ( -0.000 1.749 0.000) 1.749 18.377 ( -0.000 4.223 0.000) 4.223 18.751 ( 0.000 -1.199 -0.000) 1.199 28.512 ( 0.000 -0.639 -0.000) 0.639 28.819 ( 0.000 -4.603 -0.000) 4.603 28.851 ( 0.000 -2.506 -0.000) 2.506 29.521 ( 0.000 -8.822 -0.000) 8.822 29.884 ( -0.000 4.480 0.000) 4.480 30.944 ( 0.000 -4.943 -0.000) 4.943 31.493 ( -0.000 14.264 0.000) 14.264 32.346 ( 0.000 -5.859 -0.000) 5.859 ======================= Grid point 177 (70/90) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 44.999 8.587 -0.000) 45.811 2.794 ( 6.144 22.439 0.000) 23.265 3.735 ( -7.289 -7.178 -0.000) 10.230 3.885 ( -1.565 -32.101 -0.000) 32.139 4.336 ( 7.411 6.456 0.000) 9.829 4.364 ( -0.602 22.360 0.000) 22.368 4.960 ( 1.154 22.148 0.000) 22.178 5.559 ( 7.831 8.561 0.000) 11.602 5.686 ( -9.774 -2.083 0.000) 9.994 6.026 ( 0.997 10.764 0.000) 10.810 6.334 ( -4.509 -8.074 -0.000) 9.248 6.615 ( -3.820 -17.427 -0.000) 17.841 8.169 ( 0.430 6.567 0.000) 6.582 8.497 ( -3.242 -5.606 -0.000) 6.476 8.883 ( 1.907 2.871 0.000) 3.446 9.065 ( 2.384 6.045 0.000) 6.498 9.363 ( -3.390 -13.031 -0.000) 13.465 9.390 ( -0.176 -2.537 -0.000) 2.543 10.190 ( 7.072 7.198 0.000) 10.091 11.020 ( -4.290 -16.043 -0.000) 16.606 14.741 ( 1.775 4.696 0.000) 5.020 14.946 ( 10.032 6.556 0.000) 11.984 15.142 ( -0.165 -14.371 -0.000) 14.372 15.762 ( -5.849 -12.118 -0.000) 13.456 16.169 ( -1.395 14.194 0.000) 14.262 16.548 ( -5.271 1.431 0.000) 5.462 18.468 ( 0.195 4.240 0.000) 4.244 18.676 ( -4.215 -0.972 0.000) 4.326 28.524 ( 0.754 1.258 0.000) 1.467 28.709 ( -1.778 -3.941 -0.000) 4.323 28.834 ( 3.017 -1.278 -0.000) 3.277 29.214 ( -6.754 -8.985 -0.000) 11.240 30.170 ( 15.482 2.915 -0.000) 15.754 30.828 ( 3.907 -12.357 -0.000) 12.960 31.769 ( -2.420 14.141 0.000) 14.347 32.168 ( -9.160 -0.411 0.000) 9.169 ======================= Grid point 178 (71/90) ======================= q-point: ( 0.21 -0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.974 ( -4.280 -44.700 -0.000) 44.905 2.974 ( 44.700 4.280 -0.000) 44.905 3.342 ( -9.369 -3.900 0.000) 10.149 3.342 ( 3.900 9.369 0.000) 10.149 4.556 ( -2.925 -0.561 0.000) 2.978 4.556 ( 0.561 2.925 0.000) 2.978 5.379 ( -16.303 1.186 0.000) 16.346 5.379 ( -1.186 16.303 0.000) 16.346 5.967 ( -7.505 -11.653 -0.000) 13.861 5.967 ( 11.653 7.505 0.000) 13.861 6.274 ( -4.326 -1.549 0.000) 4.594 6.274 ( 1.549 4.326 0.000) 4.594 8.322 ( -5.168 -1.893 -0.000) 5.504 8.322 ( 1.893 5.168 0.000) 5.504 9.060 ( -3.540 -7.238 -0.000) 8.057 9.060 ( 7.238 3.540 0.000) 8.057 9.254 ( -5.439 -3.116 -0.000) 6.269 9.254 ( 3.116 5.439 0.000) 6.269 10.576 ( -5.624 -12.886 -0.000) 14.060 10.576 ( 12.886 5.624 0.000) 14.060 14.892 ( 0.750 -7.330 -0.000) 7.368 14.892 ( 7.330 -0.750 0.000) 7.368 15.354 ( -7.679 -11.191 -0.000) 13.572 15.354 ( 11.191 7.679 0.000) 13.572 16.406 ( -9.996 2.262 0.000) 10.249 16.406 ( -2.262 9.996 0.000) 10.249 18.565 ( -3.209 1.146 0.000) 3.407 18.565 ( -1.146 3.209 0.000) 3.407 28.596 ( -1.315 -1.422 0.000) 1.937 28.596 ( 1.422 1.315 0.000) 1.937 28.947 ( -1.998 -6.023 -0.000) 6.346 28.947 ( 6.023 1.998 0.000) 6.346 30.556 ( 3.171 -15.244 -0.000) 15.570 30.556 ( 15.244 -3.171 0.000) 15.570 31.979 ( -8.725 7.459 0.000) 11.479 31.979 ( -7.459 8.725 0.000) 11.479 ======================= Grid point 184 (72/90) ======================= q-point: ( 0.35 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 0.000 10.596 14.731) 18.146 2.944 ( 0.000 18.802 19.139) 26.830 3.873 ( 0.000 -25.857 3.034) 26.034 4.103 ( 0.000 -8.625 17.255) 19.291 4.167 ( -0.000 5.543 -7.953) 9.694 4.428 ( 0.000 20.547 7.985) 22.044 4.925 ( -0.000 21.699 -2.268) 21.817 5.476 ( 0.000 7.383 0.277) 7.388 5.557 ( -0.000 4.409 -14.138) 14.810 6.152 ( 0.000 1.196 5.256) 5.390 6.403 ( -0.000 -11.942 -18.847) 22.312 6.457 ( 0.000 -2.160 6.617) 6.961 8.299 ( 0.000 2.541 7.877) 8.277 8.531 ( 0.000 -4.646 1.140) 4.784 8.855 ( -0.000 1.685 -1.029) 1.974 9.077 ( 0.000 1.703 2.950) 3.406 9.466 ( 0.000 0.147 7.730) 7.731 9.470 ( 0.000 -11.692 5.926) 13.108 10.108 ( -0.000 4.733 -1.017) 4.841 11.064 ( -0.000 -14.760 -0.033) 14.760 14.664 ( -0.000 11.735 -9.364) 15.013 14.816 ( 0.000 -0.714 2.829) 2.918 15.147 ( -0.000 -13.512 -1.210) 13.566 15.702 ( -0.000 -10.414 -8.716) 13.580 16.202 ( 0.000 10.568 0.656) 10.588 16.564 ( -0.000 2.002 -3.664) 4.176 18.517 ( 0.000 2.633 5.435) 6.039 18.899 ( 0.000 -0.349 14.287) 14.291 28.522 ( 0.000 0.618 0.233) 0.661 28.679 ( -0.000 -2.606 -3.668) 4.500 28.835 ( 0.000 -2.590 3.440) 4.306 29.368 ( 0.000 -11.004 5.001) 12.088 29.948 ( -0.000 5.086 -3.628) 6.248 30.641 ( -0.000 -6.357 -14.845) 16.149 31.344 ( -0.000 8.941 -21.807) 23.569 32.796 ( 0.000 -0.185 30.885) 30.886 ======================= Grid point 185 (73/90) ======================= q-point: ( 0.35 -0.22 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 38.084 6.473 8.438) 39.541 3.075 ( -2.470 -39.119 1.907) 39.244 3.303 ( 3.127 4.946 14.778) 15.894 3.905 ( -8.163 0.144 18.364) 20.098 4.387 ( 9.900 2.883 -4.172) 11.123 4.606 ( -0.887 -2.296 3.869) 4.585 5.315 ( -2.200 14.921 -8.689) 17.406 5.603 ( -5.213 4.802 -4.342) 8.312 5.740 ( 6.441 9.950 -0.854) 11.884 6.071 ( -4.896 0.709 -9.324) 10.555 6.100 ( -6.039 -9.738 -3.440) 11.964 6.501 ( 1.441 0.788 9.064) 9.212 8.337 ( -0.684 1.709 2.073) 2.772 8.441 ( -2.681 -0.308 2.476) 3.662 8.938 ( 3.478 2.551 -0.472) 4.339 9.084 ( -0.830 -3.474 -1.688) 3.950 9.337 ( 0.165 1.365 9.239) 9.340 9.433 ( -3.044 -1.248 7.923) 8.578 10.271 ( 7.682 2.001 -4.843) 9.299 10.745 ( -2.958 -10.682 4.657) 12.022 14.768 ( 0.078 1.702 -1.258) 2.118 14.911 ( 0.213 -6.865 -2.622) 7.351 15.032 ( 10.237 4.941 -3.955) 12.035 15.412 ( -3.853 -11.919 -6.920) 14.311 16.403 ( -2.305 9.594 -2.991) 10.310 16.560 ( -4.056 1.923 -2.118) 4.963 18.564 ( -0.035 1.476 3.755) 4.034 18.867 ( -3.627 2.050 15.094) 15.658 28.524 ( -1.525 1.287 -2.380) 3.106 28.632 ( -1.281 -0.189 -1.612) 2.068 28.860 ( 6.084 -0.880 4.626) 7.693 29.088 ( -2.648 -9.853 5.943) 11.808 30.159 ( 8.875 2.569 -6.574) 11.339 30.480 ( 3.404 -12.132 -6.598) 14.224 31.484 ( -3.040 6.732 -26.019) 27.047 32.783 ( -6.220 5.704 29.880) 31.049 ======================= Grid point 191 (74/90) ======================= q-point: ( 0.48 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 0.000 6.059 17.563) 18.579 3.200 ( 0.000 -33.828 7.144) 34.574 3.714 ( 0.000 2.510 24.658) 24.785 3.960 ( -0.000 0.986 -16.971) 17.000 4.175 ( -0.000 -5.869 -5.335) 7.932 5.020 ( 0.000 0.023 30.984) 30.984 5.085 ( -0.000 7.408 -14.001) 15.840 5.517 ( -0.000 11.803 -6.504) 13.477 5.680 ( 0.000 10.636 1.464) 10.736 5.945 ( -0.000 -3.060 -11.937) 12.323 6.098 ( -0.000 -5.251 -0.416) 5.267 6.667 ( 0.000 2.861 7.818) 8.325 8.331 ( -0.000 0.180 -2.700) 2.706 8.571 ( 0.000 -2.681 4.038) 4.847 8.864 ( -0.000 1.675 -1.456) 2.219 9.077 ( 0.000 -3.085 0.552) 3.134 9.547 ( 0.000 2.531 10.092) 10.404 9.683 ( 0.000 0.389 11.504) 11.511 10.077 ( -0.000 -1.932 -5.918) 6.225 10.893 ( 0.000 -5.850 6.563) 8.792 14.603 ( -0.000 5.435 -14.767) 15.735 14.881 ( 0.000 -0.566 4.453) 4.489 14.907 ( -0.000 -3.690 -2.100) 4.246 15.327 ( -0.000 -12.909 -2.627) 13.174 16.363 ( -0.000 7.740 -3.872) 8.655 16.499 ( -0.000 1.648 -6.087) 6.306 18.702 ( 0.000 0.949 8.612) 8.664 19.240 ( 0.000 1.902 14.845) 14.966 28.519 ( -0.000 2.164 -1.464) 2.613 28.652 ( 0.000 1.203 1.380) 1.831 28.883 ( 0.000 -2.216 5.904) 6.306 29.249 ( 0.000 -11.862 6.001) 13.293 29.935 ( -0.000 4.150 -6.983) 8.123 30.195 ( -0.000 -4.322 -15.049) 15.658 31.070 ( -0.000 1.467 -15.382) 15.452 33.420 ( 0.000 5.007 23.661) 24.186 ======================= Grid point 192 (75/90) ======================= q-point: (-0.52 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( 13.604 -13.604 12.429) 22.905 2.453 ( 14.172 -14.172 12.468) 23.604 3.764 ( 0.707 -0.707 26.049) 26.068 3.952 ( -1.368 1.368 -14.334) 14.464 4.127 ( 6.310 -6.310 -16.174) 18.472 4.994 ( 1.316 -1.316 34.317) 34.367 5.164 ( -2.083 2.083 -17.886) 18.127 5.712 ( -4.888 4.888 -1.577) 7.090 5.815 ( -1.683 1.683 -10.163) 10.438 5.906 ( -4.384 4.384 -4.032) 7.396 5.975 ( 0.384 -0.384 0.327) 0.634 6.706 ( -0.532 0.532 7.889) 7.925 8.349 ( -0.064 0.064 -1.188) 1.192 8.500 ( -2.558 2.558 0.526) 3.656 8.941 ( 1.083 -1.083 -1.666) 2.263 9.002 ( 3.326 -3.326 1.606) 4.971 9.634 ( -2.616 2.616 11.548) 12.126 9.639 ( -2.513 2.513 11.078) 11.634 10.065 ( 4.785 -4.785 -7.805) 10.330 10.822 ( 0.252 -0.252 10.104) 10.111 14.656 ( -0.695 0.695 -14.671) 14.704 14.815 ( -1.629 1.629 1.997) 3.049 15.040 ( 6.246 -6.246 4.260) 9.807 15.079 ( 2.968 -2.968 -6.404) 7.657 16.441 ( -4.414 4.414 -6.190) 8.791 16.523 ( -0.750 0.750 -4.975) 5.087 18.712 ( -0.037 0.037 8.763) 8.764 19.255 ( -2.825 2.825 14.832) 15.361 28.552 ( -3.965 3.965 0.376) 5.620 28.630 ( -1.847 1.847 -0.157) 2.617 28.956 ( 4.648 -4.648 7.461) 9.944 29.032 ( 5.476 -5.476 5.547) 9.525 30.013 ( -0.531 0.531 -9.560) 9.590 30.131 ( 4.883 -4.883 -9.287) 11.573 31.094 ( -0.933 0.933 -18.846) 18.892 33.469 ( -5.152 5.152 24.276) 25.346 ======================= Grid point 198 (76/90) ======================= q-point: (-0.38 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 0.000 1.961 9.885) 10.078 2.702 ( 0.000 -26.198 7.159) 27.158 3.606 ( -0.000 0.372 -14.987) 14.992 3.712 ( -0.000 -8.629 -13.282) 15.839 4.347 ( 0.000 0.567 27.248) 27.253 4.769 ( -0.000 -1.631 -19.434) 19.502 5.522 ( 0.000 -1.332 10.715) 10.798 5.553 ( -0.000 6.852 -11.570) 13.447 5.656 ( -0.000 -2.057 -10.948) 11.140 5.935 ( 0.000 6.376 4.226) 7.649 6.033 ( 0.000 -2.487 2.863) 3.792 6.837 ( 0.000 1.697 3.712) 4.081 8.298 ( -0.000 1.202 -2.491) 2.766 8.618 ( 0.000 4.428 5.017) 6.692 8.862 ( -0.000 1.082 -1.550) 1.891 9.022 ( 0.000 -7.589 5.170) 9.182 9.828 ( -0.000 -3.504 -6.039) 6.982 9.872 ( 0.000 5.438 9.591) 11.026 9.937 ( 0.000 -0.435 7.994) 8.006 11.055 ( 0.000 0.958 11.229) 11.270 14.376 ( -0.000 2.533 -11.915) 12.181 14.868 ( -0.000 1.288 -0.953) 1.602 14.966 ( 0.000 -0.249 4.109) 4.117 15.088 ( 0.000 -10.445 3.261) 10.942 16.368 ( -0.000 2.938 -5.674) 6.389 16.391 ( -0.000 0.717 -6.272) 6.312 18.906 ( 0.000 0.733 9.044) 9.073 19.530 ( 0.000 2.247 7.733) 8.053 28.617 ( 0.000 6.605 1.589) 6.794 28.715 ( 0.000 1.286 1.429) 1.922 28.986 ( 0.000 -1.225 7.289) 7.391 29.128 ( 0.000 -10.987 5.923) 12.482 29.830 ( -0.000 2.016 -9.032) 9.254 29.871 ( -0.000 -1.504 -10.555) 10.662 30.783 ( -0.000 -2.360 -9.987) 10.262 33.968 ( 0.000 5.823 17.366) 18.316 ======================= Grid point 205 (77/90) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( -0.000 -0.000 -12.911) 12.911 2.370 ( -0.000 -0.000 -12.911) 12.911 3.485 ( 0.000 0.000 3.053) 3.053 3.485 ( 0.000 0.000 3.053) 3.053 4.313 ( -0.000 -0.000 -19.857) 19.857 4.837 ( 0.000 0.000 15.865) 15.865 5.344 ( -0.000 -0.000 -26.099) 26.099 5.344 ( -0.000 -0.000 -12.932) 12.932 5.344 ( -0.000 -0.000 -13.448) 13.448 6.095 ( 0.000 0.000 4.341) 4.341 6.095 ( 0.000 0.000 4.341) 4.341 6.887 ( -0.000 -0.000 -0.535) 0.535 8.289 ( 0.000 0.000 1.847) 1.847 8.843 ( -0.000 -0.000 -1.337) 1.337 8.843 ( -0.000 -0.000 -1.337) 1.337 9.203 ( 0.000 0.000 29.619) 29.619 9.638 ( -0.000 -0.000 -6.543) 6.543 10.075 ( 0.000 0.000 3.710) 3.710 10.075 ( 0.000 0.000 3.710) 3.710 11.316 ( 0.000 0.000 11.519) 11.519 14.230 ( -0.000 -0.000 -6.023) 6.023 14.931 ( 0.000 0.000 6.483) 6.483 15.025 ( 0.000 0.000 1.337) 1.337 15.025 ( 0.000 0.000 1.337) 1.337 16.294 ( -0.000 -0.000 -2.960) 2.960 16.294 ( -0.000 -0.000 -2.960) 2.960 19.087 ( 0.000 0.000 6.766) 6.766 19.625 ( -0.000 -0.000 -1.208) 1.208 28.744 ( 0.000 0.000 1.755) 1.755 28.754 ( -0.000 -0.000 -0.312) 0.312 29.123 ( 0.000 0.000 6.403) 6.403 29.123 ( 0.000 0.000 6.403) 6.403 29.662 ( -0.000 -0.000 -8.176) 8.176 29.662 ( -0.000 -0.000 -8.176) 8.176 30.628 ( -0.000 -0.000 -0.935) 0.935 34.341 ( 0.000 0.000 11.339) 11.339 ======================= Grid point 235 (78/90) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -0.000 12.209 0.000) 12.209 2.728 ( -0.000 23.644 0.000) 23.644 3.812 ( 0.000 -6.329 -0.000) 6.329 3.902 ( 0.000 -31.782 -0.000) 31.782 4.249 ( -0.000 6.872 0.000) 6.872 4.372 ( -0.000 22.485 0.000) 22.485 4.948 ( -0.000 23.996 0.000) 23.996 5.474 ( -0.000 7.938 0.000) 7.938 5.792 ( 0.000 -1.780 -0.000) 1.780 6.016 ( -0.000 10.681 0.000) 10.681 6.387 ( 0.000 -6.280 -0.000) 6.280 6.648 ( 0.000 -19.608 -0.000) 19.608 8.165 ( -0.000 6.658 0.000) 6.658 8.532 ( 0.000 -5.683 -0.000) 5.683 8.868 ( -0.000 1.929 0.000) 1.929 9.038 ( -0.000 6.344 0.000) 6.344 9.380 ( 0.000 -0.409 -0.000) 0.409 9.403 ( 0.000 -13.237 -0.000) 13.237 10.118 ( -0.000 5.822 0.000) 5.822 11.065 ( 0.000 -16.271 -0.000) 16.271 14.775 ( -0.000 11.977 0.000) 11.977 14.786 ( 0.000 -0.713 -0.000) 0.713 15.144 ( 0.000 -14.428 -0.000) 14.428 15.824 ( 0.000 -12.807 -0.000) 12.807 16.186 ( -0.000 13.964 0.000) 13.964 16.604 ( -0.000 2.007 0.000) 2.007 18.466 ( -0.000 4.369 0.000) 4.369 18.724 ( 0.000 -1.369 -0.000) 1.369 28.516 ( -0.000 1.002 0.000) 1.002 28.730 ( 0.000 -3.710 -0.000) 3.710 28.798 ( 0.000 -2.485 -0.000) 2.485 29.305 ( 0.000 -11.640 -0.000) 11.640 29.986 ( -0.000 5.250 0.000) 5.250 30.785 ( 0.000 -10.291 -0.000) 10.291 31.795 ( -0.000 14.271 0.000) 14.271 32.266 ( 0.000 -1.629 -0.000) 1.629 ======================= Grid point 236 (79/90) ======================= q-point: ( 0.29 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 41.558 6.683 -0.000) 42.092 3.049 ( -2.518 -42.341 -0.000) 42.415 3.206 ( 4.630 13.649 0.000) 14.413 3.580 ( -8.171 -7.009 -0.000) 10.765 4.444 ( 7.080 3.949 0.000) 8.107 4.604 ( -1.686 1.029 0.000) 1.975 5.406 ( -2.023 19.611 0.000) 19.716 5.669 ( -9.683 0.576 0.000) 9.700 5.743 ( 8.619 8.639 0.000) 12.203 6.132 ( -7.768 -10.400 -0.000) 12.981 6.216 ( 1.332 6.845 0.000) 6.973 6.365 ( -0.783 -6.651 -0.000) 6.697 8.300 ( 0.233 5.641 0.000) 5.646 8.414 ( -3.127 -2.327 -0.000) 3.898 8.947 ( 3.147 3.280 0.000) 4.545 9.139 ( -3.156 -8.413 -0.000) 8.986 9.199 ( 1.953 6.387 0.000) 6.679 9.344 ( -2.625 -1.934 -0.000) 3.261 10.328 ( 8.837 5.793 0.000) 10.566 10.690 ( -3.805 -15.094 -0.000) 15.566 14.780 ( 2.130 0.389 -0.000) 2.165 14.898 ( -0.093 -8.812 -0.000) 8.813 15.119 ( 9.785 8.432 0.000) 12.917 15.500 ( -5.025 -12.664 -0.000) 13.625 16.435 ( -1.167 10.966 0.000) 11.028 16.582 ( -5.884 1.684 0.000) 6.120 18.560 ( 0.180 4.460 0.000) 4.464 18.657 ( -3.607 -0.843 -0.000) 3.705 28.560 ( 1.074 2.135 0.000) 2.390 28.643 ( -2.109 -2.362 -0.000) 3.166 28.818 ( 5.315 -0.201 -0.000) 5.319 29.014 ( -3.355 -9.900 -0.000) 10.453 30.232 ( 12.325 2.937 0.000) 12.670 30.543 ( 0.457 -14.109 -0.000) 14.116 32.043 ( -2.270 11.667 0.000) 11.886 32.191 ( -7.345 2.115 0.000) 7.644 ======================= Grid point 242 (80/90) ======================= q-point: ( 0.42 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 0.000 7.898 12.618) 14.886 3.099 ( 0.000 -36.239 1.779) 36.283 3.270 ( 0.000 3.942 15.013) 15.522 4.014 ( 0.000 -0.574 23.239) 23.246 4.251 ( -0.000 2.740 -10.058) 10.424 4.616 ( 0.000 -1.981 2.938) 3.543 5.342 ( -0.000 17.059 -9.331) 19.444 5.651 ( 0.000 8.134 1.046) 8.201 5.661 ( -0.000 6.224 -7.531) 9.770 6.119 ( -0.000 -3.609 -1.974) 4.113 6.203 ( -0.000 -6.227 -11.134) 12.757 6.463 ( 0.000 1.772 11.340) 11.478 8.346 ( 0.000 1.616 1.996) 2.568 8.474 ( 0.000 -0.800 3.467) 3.558 8.897 ( -0.000 2.305 -1.558) 2.782 9.092 ( -0.000 -2.343 -2.185) 3.204 9.340 ( 0.000 0.392 9.332) 9.340 9.464 ( 0.000 -0.229 8.550) 8.553 10.186 ( -0.000 2.185 -4.162) 4.701 10.778 ( 0.000 -11.882 4.259) 12.622 14.802 ( 0.000 -0.596 2.838) 2.900 14.882 ( -0.000 8.844 -10.461) 13.699 14.913 ( 0.000 -8.424 0.748) 8.457 15.454 ( -0.000 -12.258 -7.768) 14.512 16.426 ( -0.000 9.842 -2.069) 10.057 16.605 ( -0.000 1.781 -3.705) 4.111 18.564 ( 0.000 1.649 3.560) 3.924 18.908 ( 0.000 1.278 15.507) 15.560 28.548 ( -0.000 1.937 -0.602) 2.028 28.647 ( -0.000 -0.582 -1.326) 1.448 28.786 ( 0.000 -2.059 3.270) 3.864 29.123 ( 0.000 -12.025 5.507) 13.226 30.051 ( -0.000 4.649 -3.977) 6.118 30.451 ( -0.000 -10.651 -8.495) 13.624 31.516 ( -0.000 7.163 -27.053) 27.985 32.851 ( 0.000 4.488 30.392) 30.722 ======================= Grid point 243 (81/90) ======================= q-point: ( 0.42 -0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 16.220 -16.220 7.933) 24.272 2.232 ( 16.986 -16.987 8.112) 25.355 3.367 ( -0.500 0.500 9.028) 9.056 3.979 ( -5.584 5.584 22.154) 23.519 4.409 ( 4.235 -4.235 -9.711) 11.409 4.461 ( 4.841 -4.841 3.747) 7.805 5.521 ( -5.879 5.879 -14.988) 17.139 5.713 ( -4.265 4.265 0.237) 6.036 5.884 ( 3.026 -3.026 -0.134) 4.281 5.990 ( -5.397 5.397 -2.040) 7.900 6.100 ( -2.110 2.110 -9.146) 9.620 6.505 ( 0.979 -0.979 10.848) 10.936 8.361 ( -0.859 0.859 -0.512) 1.318 8.461 ( -1.599 1.599 3.192) 3.912 8.981 ( 0.468 -0.468 -2.136) 2.236 8.997 ( 1.518 -1.518 -0.876) 2.319 9.413 ( -1.797 1.797 8.842) 9.200 9.420 ( -1.777 1.777 9.004) 9.348 10.238 ( 4.172 -4.172 -8.673) 10.490 10.617 ( 1.934 -1.934 9.569) 9.952 14.778 ( -0.141 0.141 1.073) 1.092 14.820 ( 1.752 -1.752 0.694) 2.573 15.097 ( 2.731 -2.731 -10.254) 10.958 15.223 ( 2.748 -2.748 -5.843) 7.017 16.554 ( -4.296 4.296 -4.322) 7.456 16.601 ( -2.196 2.196 -2.269) 3.846 18.581 ( -0.359 0.359 2.595) 2.645 18.917 ( -2.298 2.298 16.261) 16.582 28.563 ( -2.515 2.515 -1.510) 3.863 28.640 ( -0.599 0.599 -0.198) 0.869 28.828 ( 3.692 -3.692 3.898) 6.516 28.918 ( 4.535 -4.535 5.267) 8.299 30.188 ( 1.566 -1.566 -6.854) 7.203 30.269 ( 5.489 -5.489 -3.705) 8.602 31.594 ( -3.636 3.636 -28.397) 28.859 32.896 ( -4.414 4.414 30.284) 30.921 ======================= Grid point 250 (82/90) ======================= q-point: (-0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( 0.000 3.330 16.049) 16.391 2.476 ( 0.000 -30.546 12.095) 32.854 3.752 ( 0.000 0.622 25.649) 25.656 3.972 ( -0.000 0.262 -17.893) 17.895 4.047 ( -0.000 -5.967 -14.824) 15.980 4.981 ( 0.000 -1.854 35.435) 35.484 5.184 ( -0.000 2.740 -20.170) 20.355 5.742 ( -0.000 7.998 -5.609) 9.768 5.824 ( 0.000 0.824 1.549) 1.755 5.945 ( -0.000 4.289 -9.950) 10.835 6.013 ( -0.000 -2.155 -1.510) 2.631 6.707 ( 0.000 0.905 8.725) 8.772 8.347 ( -0.000 0.747 -1.746) 1.900 8.547 ( 0.000 0.852 2.591) 2.727 8.899 ( -0.000 1.474 -2.002) 2.486 8.984 ( -0.000 -5.090 -0.237) 5.095 9.643 ( 0.000 4.811 11.770) 12.715 9.691 ( 0.000 0.450 11.850) 11.858 10.006 ( -0.000 -4.025 -8.070) 9.018 10.824 ( 0.000 -1.364 10.862) 10.947 14.669 ( -0.000 2.111 -14.931) 15.080 14.872 ( 0.000 -0.317 4.499) 4.511 14.889 ( 0.000 0.297 0.334) 0.447 15.086 ( -0.000 -9.192 -4.612) 10.284 16.492 ( -0.000 4.365 -5.700) 7.180 16.527 ( -0.000 0.976 -6.297) 6.372 18.712 ( 0.000 0.106 8.799) 8.800 19.288 ( 0.000 2.200 15.015) 15.175 28.599 ( 0.000 5.426 0.033) 5.426 28.675 ( 0.000 0.960 2.060) 2.272 28.847 ( 0.000 -1.222 5.803) 5.931 29.002 ( 0.000 -11.304 5.915) 12.758 30.006 ( -0.000 2.491 -7.519) 7.921 30.088 ( -0.000 -4.837 -9.567) 10.720 31.106 ( -0.000 1.530 -20.804) 20.860 33.526 ( 0.000 4.375 24.863) 25.244 ======================= Grid point 257 (83/90) ======================= q-point: (-0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( 0.000 0.000 8.866) 8.866 2.402 ( 0.000 0.000 8.866) 8.866 3.611 ( -0.000 -0.000 -14.421) 14.421 3.611 ( -0.000 -0.000 -14.421) 14.421 4.352 ( 0.000 0.000 28.484) 28.484 4.749 ( -0.000 -0.000 -21.779) 21.779 5.508 ( 0.000 0.000 11.371) 11.371 5.628 ( -0.000 -0.000 -13.280) 13.280 5.628 ( -0.000 -0.000 -13.280) 13.280 6.007 ( 0.000 0.000 3.532) 3.532 6.007 ( 0.000 0.000 3.532) 3.532 6.854 ( 0.000 0.000 4.015) 4.015 8.306 ( -0.000 -0.000 -2.378) 2.378 8.738 ( 0.000 0.000 13.981) 13.981 8.875 ( -0.000 -0.000 -1.730) 1.730 8.875 ( -0.000 -0.000 -1.730) 1.730 9.786 ( -0.000 -0.000 -7.644) 7.644 9.933 ( 0.000 0.000 9.601) 9.601 9.933 ( 0.000 0.000 9.601) 9.601 11.067 ( 0.000 0.000 12.237) 12.237 14.410 ( -0.000 -0.000 -11.565) 11.565 14.888 ( -0.000 -0.000 -2.082) 2.082 14.963 ( 0.000 0.000 4.168) 4.168 14.963 ( 0.000 0.000 4.168) 4.168 16.398 ( -0.000 -0.000 -6.465) 6.465 16.398 ( -0.000 -0.000 -6.465) 6.465 18.913 ( 0.000 0.000 9.619) 9.619 19.557 ( 0.000 0.000 7.730) 7.730 28.722 ( 0.000 0.000 0.555) 0.555 28.731 ( 0.000 0.000 2.237) 2.237 28.973 ( 0.000 0.000 7.339) 7.339 28.973 ( 0.000 0.000 7.339) 7.339 29.851 ( -0.000 -0.000 -9.318) 9.318 29.851 ( -0.000 -0.000 -9.318) 9.318 30.760 ( -0.000 -0.000 -11.980) 11.980 34.033 ( 0.000 0.000 18.388) 18.388 ======================= Grid point 295 (84/90) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -0.000 8.808 0.000) 8.808 3.075 ( 0.000 -39.145 -0.000) 39.145 3.158 ( -0.000 11.444 0.000) 11.444 3.666 ( 0.000 -6.726 -0.000) 6.726 4.358 ( -0.000 3.788 0.000) 3.788 4.622 ( -0.000 1.463 0.000) 1.463 5.439 ( -0.000 22.571 0.000) 22.571 5.640 ( -0.000 6.921 0.000) 6.921 5.768 ( 0.000 -0.532 -0.000) 0.532 6.203 ( -0.000 6.707 0.000) 6.707 6.256 ( 0.000 -6.058 -0.000) 6.058 6.334 ( 0.000 -9.708 -0.000) 9.708 8.300 ( -0.000 5.775 0.000) 5.775 8.447 ( 0.000 -2.387 -0.000) 2.387 8.917 ( -0.000 2.750 0.000) 2.750 9.176 ( 0.000 -8.560 -0.000) 8.560 9.177 ( -0.000 6.734 0.000) 6.734 9.367 ( 0.000 -0.722 -0.000) 0.722 10.233 ( -0.000 4.984 0.000) 4.984 10.730 ( 0.000 -15.356 -0.000) 15.356 14.772 ( 0.000 -0.606 -0.000) 0.606 14.898 ( 0.000 -8.852 -0.000) 8.852 15.000 ( -0.000 9.371 0.000) 9.371 15.553 ( 0.000 -12.872 -0.000) 12.872 16.447 ( -0.000 10.858 0.000) 10.858 16.644 ( -0.000 1.794 0.000) 1.794 18.558 ( -0.000 4.357 0.000) 4.357 18.697 ( 0.000 -1.187 -0.000) 1.187 28.549 ( -0.000 2.076 0.000) 2.076 28.674 ( 0.000 -1.610 -0.000) 1.610 28.751 ( 0.000 -1.978 -0.000) 1.978 29.056 ( 0.000 -11.840 -0.000) 11.840 30.093 ( -0.000 4.832 0.000) 4.832 30.539 ( 0.000 -12.560 -0.000) 12.560 32.067 ( -0.000 11.500 0.000) 11.500 32.269 ( -0.000 1.464 0.000) 1.464 ======================= Grid point 296 (85/90) ======================= q-point: ( 0.36 -0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( -3.631 -39.548 -0.000) 39.715 2.135 ( 39.548 3.631 -0.000) 39.715 3.462 ( -4.433 0.207 0.000) 4.438 3.462 ( -0.207 4.433 0.000) 4.438 4.504 ( -1.898 -7.238 -0.000) 7.483 4.504 ( 7.238 1.898 0.000) 7.483 5.702 ( -6.970 2.988 0.000) 7.584 5.702 ( -2.988 6.970 0.000) 7.584 5.948 ( -10.671 -5.762 -0.000) 12.127 5.948 ( 5.762 10.671 0.000) 12.127 6.287 ( 1.007 -1.114 0.000) 1.502 6.287 ( 1.114 -1.007 0.000) 1.502 8.392 ( -2.311 0.662 0.000) 2.404 8.392 ( -0.662 2.311 0.000) 2.404 9.013 ( -2.803 -3.750 -0.000) 4.682 9.013 ( 3.750 2.803 0.000) 4.682 9.311 ( -3.986 -1.122 -0.000) 4.141 9.311 ( 1.122 3.986 0.000) 4.141 10.423 ( -0.500 -7.042 -0.000) 7.059 10.423 ( 7.042 0.500 0.000) 7.059 14.781 ( 0.492 -2.238 -0.000) 2.292 14.781 ( 2.238 -0.492 0.000) 2.292 15.261 ( -4.307 -8.788 -0.000) 9.787 15.261 ( 8.788 4.307 0.000) 9.787 16.612 ( -5.687 1.327 0.000) 5.840 16.612 ( -1.327 5.687 0.000) 5.840 18.642 ( -1.697 0.959 0.000) 1.950 18.642 ( -0.959 1.697 0.000) 1.950 28.610 ( -1.891 -0.149 0.000) 1.896 28.610 ( 0.149 1.891 0.000) 1.896 28.825 ( 0.087 -6.969 -0.000) 6.969 28.825 ( 6.969 -0.087 0.000) 6.969 30.284 ( -1.593 -9.406 -0.000) 9.540 30.284 ( 9.406 1.593 -0.000) 9.540 32.236 ( -4.390 4.040 0.000) 5.966 32.236 ( -4.040 4.390 0.000) 5.966 ======================= Grid point 303 (86/90) ======================= q-point: ( 0.49 -0.37 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 0.000 4.210 11.477) 12.225 2.259 ( 0.000 -36.216 7.873) 37.062 3.367 ( 0.000 1.941 8.413) 8.634 4.064 ( 0.000 4.609 27.811) 28.190 4.289 ( -0.000 1.104 -11.465) 11.518 4.452 ( -0.000 -10.586 -1.429) 10.682 5.588 ( -0.000 7.223 -17.467) 18.902 5.770 ( 0.000 3.057 2.312) 3.833 5.797 ( -0.000 3.670 -1.101) 3.831 6.079 ( -0.000 2.061 -3.702) 4.237 6.144 ( -0.000 -0.366 -7.401) 7.410 6.481 ( 0.000 -0.666 12.576) 12.594 8.371 ( -0.000 0.959 -0.948) 1.349 8.482 ( 0.000 1.041 3.590) 3.738 8.945 ( -0.000 2.052 -2.284) 3.070 9.011 ( -0.000 -3.753 -2.165) 4.332 9.413 ( 0.000 4.147 9.438) 10.309 9.461 ( 0.000 -0.042 9.244) 9.244 10.180 ( -0.000 -2.391 -8.480) 8.811 10.607 ( 0.000 -4.302 9.801) 10.703 14.792 ( 0.000 -0.341 2.858) 2.878 14.802 ( 0.000 -2.293 1.469) 2.723 15.019 ( -0.000 3.615 -11.507) 12.061 15.229 ( -0.000 -8.203 -7.071) 10.830 16.589 ( -0.000 5.467 -3.343) 6.408 16.635 ( -0.000 1.056 -3.743) 3.889 18.584 ( 0.000 0.452 2.255) 2.300 18.944 ( 0.000 1.757 16.632) 16.724 28.606 ( 0.000 3.786 -0.046) 3.786 28.647 ( -0.000 0.360 -0.014) 0.360 28.752 ( 0.000 -1.136 3.155) 3.353 28.891 ( 0.000 -9.900 4.540) 10.892 30.131 ( -0.000 2.819 -4.287) 5.131 30.248 ( -0.000 -7.818 -5.449) 9.530 31.632 ( -0.000 3.809 -29.038) 29.287 32.945 ( 0.000 3.824 30.503) 30.742 ======================= Grid point 310 (87/90) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 0.000 0.000 15.543) 15.543 2.122 ( 0.000 0.000 15.543) 15.543 3.756 ( 0.000 0.000 26.077) 26.077 3.974 ( -0.000 -0.000 -18.129) 18.129 3.974 ( -0.000 -0.000 -18.129) 18.129 4.963 ( 0.000 0.000 36.790) 36.790 5.212 ( -0.000 -0.000 -22.459) 22.459 5.816 ( -0.000 -0.000 -2.218) 2.218 5.816 ( -0.000 -0.000 -2.218) 2.218 6.006 ( -0.000 -0.000 -5.490) 5.490 6.006 ( -0.000 -0.000 -5.490) 5.490 6.713 ( 0.000 0.000 9.525) 9.525 8.353 ( -0.000 -0.000 -1.722) 1.722 8.573 ( 0.000 0.000 4.231) 4.231 8.916 ( -0.000 -0.000 -2.255) 2.255 8.916 ( -0.000 -0.000 -2.255) 2.255 9.698 ( 0.000 0.000 12.189) 12.189 9.698 ( 0.000 0.000 12.189) 12.189 9.955 ( -0.000 -0.000 -8.552) 8.552 10.813 ( 0.000 0.000 12.016) 12.016 14.706 ( -0.000 -0.000 -16.151) 16.151 14.869 ( 0.000 0.000 4.517) 4.517 14.869 ( 0.000 0.000 4.517) 4.517 14.997 ( -0.000 -0.000 -7.554) 7.554 16.538 ( -0.000 -0.000 -6.374) 6.374 16.538 ( -0.000 -0.000 -6.374) 6.374 18.712 ( 0.000 0.000 8.864) 8.864 19.313 ( 0.000 0.000 15.138) 15.138 28.680 ( 0.000 0.000 2.235) 2.235 28.711 ( 0.000 0.000 0.613) 0.613 28.834 ( 0.000 0.000 5.766) 5.766 28.834 ( 0.000 0.000 5.766) 5.766 30.032 ( -0.000 -0.000 -7.730) 7.730 30.032 ( -0.000 -0.000 -7.730) 7.730 31.123 ( -0.000 -0.000 -22.461) 22.461 33.575 ( 0.000 0.000 25.385) 25.385 ======================= Grid point 357 (88/90) ======================= q-point: ( 0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -0.000 4.619 0.000) 4.619 2.173 ( 0.000 -38.909 -0.000) 38.909 3.420 ( -0.000 8.840 0.000) 8.840 3.553 ( 0.000 -3.859 -0.000) 3.859 4.414 ( -0.000 1.714 0.000) 1.714 4.525 ( 0.000 -7.426 -0.000) 7.426 5.744 ( -0.000 3.085 0.000) 3.085 5.768 ( -0.000 0.393 0.000) 0.393 5.860 ( -0.000 17.261 0.000) 17.261 6.147 ( 0.000 -4.085 -0.000) 4.085 6.224 ( 0.000 -2.136 -0.000) 2.136 6.271 ( 0.000 -0.571 -0.000) 0.571 8.393 ( -0.000 3.130 0.000) 3.130 8.425 ( 0.000 -0.122 -0.000) 0.122 8.976 ( -0.000 2.574 0.000) 2.574 9.047 ( 0.000 -3.966 -0.000) 3.966 9.299 ( -0.000 4.480 0.000) 4.480 9.354 ( 0.000 -0.528 -0.000) 0.528 10.316 ( -0.000 2.856 0.000) 2.856 10.457 ( 0.000 -10.060 -0.000) 10.060 14.762 ( 0.000 -0.351 -0.000) 0.351 14.780 ( 0.000 -2.798 -0.000) 2.798 15.153 ( -0.000 5.147 0.000) 5.147 15.314 ( 0.000 -9.331 -0.000) 9.331 16.624 ( -0.000 5.906 0.000) 5.906 16.675 ( -0.000 1.066 0.000) 1.066 18.637 ( -0.000 2.973 0.000) 2.973 18.677 ( 0.000 -0.681 -0.000) 0.681 28.601 ( -0.000 2.930 0.000) 2.930 28.660 ( -0.000 0.076 0.000) 0.076 28.719 ( 0.000 -1.092 -0.000) 1.092 28.835 ( 0.000 -8.971 -0.000) 8.971 30.177 ( -0.000 2.944 0.000) 2.944 30.306 ( 0.000 -8.825 -0.000) 8.825 32.257 ( -0.000 6.423 0.000) 6.423 32.306 ( -0.000 1.630 0.000) 1.630 ======================= Grid point 364 (89/90) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 0.000 0.000 11.119) 11.119 1.829 ( 0.000 0.000 11.119) 11.119 3.381 ( 0.000 0.000 7.382) 7.382 4.146 ( 0.000 0.000 38.065) 38.065 4.300 ( -0.000 -0.000 -11.965) 11.965 4.300 ( -0.000 -0.000 -11.965) 11.965 5.674 ( -0.000 -0.000 -21.648) 21.648 5.796 ( 0.000 0.000 1.823) 1.823 5.796 ( 0.000 0.000 1.823) 1.823 6.146 ( -0.000 -0.000 -5.580) 5.580 6.146 ( -0.000 -0.000 -5.580) 5.580 6.458 ( 0.000 0.000 14.888) 14.888 8.382 ( -0.000 -0.000 -1.469) 1.469 8.497 ( 0.000 0.000 3.590) 3.590 8.969 ( -0.000 -0.000 -2.688) 2.688 8.969 ( -0.000 -0.000 -2.688) 2.688 9.461 ( 0.000 0.000 9.608) 9.608 9.461 ( 0.000 0.000 9.608) 9.608 10.142 ( -0.000 -0.000 -9.386) 9.386 10.570 ( 0.000 0.000 11.223) 11.223 14.789 ( 0.000 0.000 2.868) 2.868 14.789 ( 0.000 0.000 2.868) 2.868 15.031 ( -0.000 -0.000 -13.467) 13.467 15.157 ( -0.000 -0.000 -6.456) 6.456 16.646 ( -0.000 -0.000 -3.759) 3.759 16.646 ( -0.000 -0.000 -3.759) 3.759 18.588 ( 0.000 0.000 1.847) 1.847 18.965 ( 0.000 0.000 17.004) 17.004 28.652 ( 0.000 0.000 0.296) 0.296 28.692 ( 0.000 0.000 1.264) 1.264 28.740 ( 0.000 0.000 3.115) 3.115 28.740 ( 0.000 0.000 3.115) 3.115 30.161 ( -0.000 -0.000 -4.413) 4.413 30.161 ( -0.000 -0.000 -4.413) 4.413 31.672 ( -0.000 -0.000 -29.586) 29.586 32.987 ( 0.000 0.000 30.616) 30.616 ======================= Grid point 423 (90/90) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 5.20e-05 5.20e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -0.000 0.000 0.000) 0.000 1.706 ( -0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.513 ( -0.000 0.000 0.000) 0.000 4.431 ( -0.000 0.000 0.000) 0.000 4.431 ( -0.000 0.000 0.000) 0.000 5.774 ( -0.000 0.000 0.000) 0.000 5.774 ( -0.000 0.000 0.000) 0.000 6.101 ( 0.000 -0.000 0.000) 0.000 6.101 ( -0.000 -0.000 0.000) 0.000 6.206 ( -0.000 0.000 0.000) 0.000 6.206 ( -0.000 0.000 0.000) 0.000 8.426 ( 0.000 0.000 0.000) 0.000 8.426 ( -0.000 0.000 0.000) 0.000 9.006 ( -0.000 0.000 0.000) 0.000 9.006 ( -0.000 0.000 0.000) 0.000 9.348 ( -0.000 0.000 0.000) 0.000 9.348 ( -0.000 0.000 0.000) 0.000 10.347 ( 0.000 0.000 0.000) 0.000 10.347 ( -0.000 0.000 0.000) 0.000 14.758 ( -0.000 0.000 0.000) 0.000 14.758 ( -0.000 0.000 0.000) 0.000 15.207 ( 0.000 0.000 0.000) 0.000 15.207 ( -0.000 0.000 0.000) 0.000 16.686 ( -0.000 0.000 0.000) 0.000 16.686 ( -0.000 0.000 0.000) 0.000 18.670 ( 0.000 0.000 0.000) 0.000 18.670 ( -0.000 0.000 0.000) 0.000 28.664 ( 0.000 0.000 0.000) 0.000 28.664 ( -0.000 0.000 0.000) 0.000 28.707 ( 0.000 -0.000 -0.000) 0.000 28.707 ( -0.000 0.000 0.000) 0.000 30.208 ( -0.000 0.000 0.000) 0.000 30.208 ( -0.000 0.000 0.000) 0.000 32.325 ( 0.000 0.000 0.000) 0.000 32.325 ( -0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/28224 10.0 5795.973 5795.973 4741.263 0.000 0.000 0.000 3/28224 20.0 1872.659 1872.659 2516.919 0.000 0.000 0.000 3/28224 30.0 735.751 735.751 896.540 0.000 0.000 0.000 3/28224 40.0 395.708 395.708 446.274 0.000 0.000 0.000 3/28224 50.0 249.578 249.578 275.626 0.000 0.000 0.000 3/28224 60.0 172.679 172.679 191.296 0.000 0.000 0.000 3/28224 70.0 127.814 127.814 142.765 0.000 0.000 0.000 3/28224 80.0 99.667 99.667 112.198 0.000 0.000 0.000 3/28224 90.0 80.922 80.922 91.661 0.000 0.000 0.000 3/28224 100.0 67.798 67.798 77.146 0.000 0.000 0.000 3/28224 110.0 58.216 58.216 66.456 0.000 0.000 0.000 3/28224 120.0 50.970 50.970 58.314 0.000 0.000 0.000 3/28224 130.0 45.327 45.327 51.939 0.000 0.000 0.000 3/28224 140.0 40.822 40.822 46.829 0.000 0.000 0.000 3/28224 150.0 37.151 37.151 42.652 0.000 0.000 0.000 3/28224 160.0 34.104 34.104 39.181 0.000 0.000 0.000 3/28224 170.0 31.536 31.536 36.255 0.000 0.000 0.000 3/28224 180.0 29.344 29.344 33.758 0.000 0.000 0.000 3/28224 190.0 27.450 27.450 31.604 0.000 0.000 0.000 3/28224 200.0 25.799 25.799 29.729 0.000 0.000 0.000 3/28224 210.0 24.345 24.345 28.082 0.000 0.000 0.000 3/28224 220.0 23.055 23.055 26.624 0.000 0.000 0.000 3/28224 230.0 21.904 21.904 25.326 0.000 0.000 0.000 3/28224 240.0 20.869 20.869 24.163 0.000 0.000 0.000 3/28224 250.0 19.933 19.933 23.114 0.000 0.000 0.000 3/28224 260.0 19.083 19.083 22.164 0.000 0.000 0.000 3/28224 270.0 18.307 18.307 21.299 0.000 0.000 0.000 3/28224 280.0 17.596 17.596 20.508 0.000 0.000 0.000 3/28224 290.0 16.941 16.941 19.782 0.000 0.000 0.000 3/28224 300.0 16.337 16.337 19.112 0.000 0.000 0.000 3/28224 310.0 15.777 15.777 18.493 0.000 0.000 0.000 3/28224 320.0 15.257 15.257 17.918 0.000 0.000 0.000 3/28224 330.0 14.772 14.772 17.382 0.000 0.000 0.000 3/28224 340.0 14.319 14.319 16.882 0.000 0.000 0.000 3/28224 350.0 13.894 13.894 16.413 0.000 0.000 0.000 3/28224 360.0 13.495 13.495 15.973 0.000 0.000 0.000 3/28224 370.0 13.120 13.120 15.559 0.000 0.000 0.000 3/28224 380.0 12.767 12.767 15.169 0.000 0.000 0.000 3/28224 390.0 12.432 12.432 14.799 0.000 0.000 0.000 3/28224 400.0 12.116 12.116 14.449 0.000 0.000 0.000 3/28224 410.0 11.817 11.817 14.117 0.000 0.000 0.000 3/28224 420.0 11.532 11.532 13.802 0.000 0.000 0.000 3/28224 430.0 11.261 11.261 13.501 0.000 0.000 0.000 3/28224 440.0 11.004 11.004 13.214 0.000 0.000 0.000 3/28224 450.0 10.758 10.758 12.940 0.000 0.000 0.000 3/28224 460.0 10.524 10.524 12.679 0.000 0.000 0.000 3/28224 470.0 10.300 10.300 12.428 0.000 0.000 0.000 3/28224 480.0 10.085 10.085 12.188 0.000 0.000 0.000 3/28224 490.0 9.880 9.880 11.957 0.000 0.000 0.000 3/28224 500.0 9.683 9.683 11.735 0.000 0.000 0.000 3/28224 510.0 9.494 9.494 11.522 0.000 0.000 0.000 3/28224 520.0 9.312 9.312 11.317 0.000 0.000 0.000 3/28224 530.0 9.138 9.138 11.119 0.000 0.000 0.000 3/28224 540.0 8.970 8.970 10.928 0.000 0.000 0.000 3/28224 550.0 8.808 8.808 10.744 0.000 0.000 0.000 3/28224 560.0 8.652 8.652 10.567 0.000 0.000 0.000 3/28224 570.0 8.502 8.502 10.395 0.000 0.000 0.000 3/28224 580.0 8.357 8.357 10.229 0.000 0.000 0.000 3/28224 590.0 8.217 8.217 10.068 0.000 0.000 0.000 3/28224 600.0 8.081 8.081 9.912 0.000 0.000 0.000 3/28224 610.0 7.950 7.950 9.762 0.000 0.000 0.000 3/28224 620.0 7.824 7.824 9.615 0.000 0.000 0.000 3/28224 630.0 7.701 7.701 9.474 0.000 0.000 0.000 3/28224 640.0 7.582 7.582 9.336 0.000 0.000 0.000 3/28224 650.0 7.467 7.467 9.202 0.000 0.000 0.000 3/28224 660.0 7.355 7.355 9.072 0.000 0.000 0.000 3/28224 670.0 7.247 7.247 8.946 0.000 0.000 0.000 3/28224 680.0 7.142 7.142 8.823 0.000 0.000 0.000 3/28224 690.0 7.040 7.040 8.704 0.000 0.000 0.000 3/28224 700.0 6.940 6.940 8.588 0.000 0.000 0.000 3/28224 710.0 6.844 6.844 8.474 0.000 0.000 0.000 3/28224 720.0 6.750 6.750 8.364 0.000 0.000 0.000 3/28224 730.0 6.659 6.659 8.257 0.000 0.000 0.000 3/28224 740.0 6.570 6.570 8.152 0.000 0.000 0.000 3/28224 750.0 6.484 6.484 8.050 0.000 0.000 0.000 3/28224 760.0 6.399 6.399 7.951 0.000 0.000 0.000 3/28224 770.0 6.317 6.317 7.854 0.000 0.000 0.000 3/28224 780.0 6.238 6.238 7.759 0.000 0.000 0.000 3/28224 790.0 6.160 6.160 7.666 0.000 0.000 0.000 3/28224 800.0 6.084 6.084 7.576 0.000 0.000 0.000 3/28224 810.0 6.010 6.010 7.488 0.000 0.000 0.000 3/28224 820.0 5.937 5.937 7.402 0.000 0.000 0.000 3/28224 830.0 5.867 5.867 7.317 0.000 0.000 0.000 3/28224 840.0 5.798 5.798 7.235 0.000 0.000 0.000 3/28224 850.0 5.730 5.730 7.154 0.000 0.000 0.000 3/28224 860.0 5.665 5.665 7.076 0.000 0.000 0.000 3/28224 870.0 5.600 5.600 6.998 0.000 0.000 0.000 3/28224 880.0 5.537 5.537 6.923 0.000 0.000 0.000 3/28224 890.0 5.476 5.476 6.849 0.000 0.000 0.000 3/28224 900.0 5.416 5.416 6.777 0.000 0.000 0.000 3/28224 910.0 5.357 5.357 6.706 0.000 0.000 0.000 3/28224 920.0 5.300 5.300 6.637 0.000 0.000 0.000 3/28224 930.0 5.243 5.243 6.569 0.000 0.000 0.000 3/28224 940.0 5.188 5.188 6.502 0.000 0.000 0.000 3/28224 950.0 5.134 5.134 6.437 0.000 0.000 0.000 3/28224 960.0 5.081 5.081 6.373 0.000 0.000 0.000 3/28224 970.0 5.030 5.030 6.310 0.000 0.000 0.000 3/28224 980.0 4.979 4.979 6.249 0.000 0.000 0.000 3/28224 990.0 4.929 4.929 6.188 0.000 0.000 0.000 3/28224 1000.0 4.881 4.881 6.129 0.000 0.000 0.000 3/28224 Thermal conductivity related properties were written into "kappa-m17112.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:02:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|