----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:00:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.424020305000000 3.424020305000000 2.990523795000000 b 3.424020305000000 -3.424020305000000 2.990523795000000 c 3.424020305000000 3.424020305000000 -2.990523795000000 Atomic positions (fractional): *1 O 0.58809349408916 0.26444084996640 0.67634735587725 15.999 2 O 0.01444084996641 0.83809349408916 0.17634735587725 15.999 3 O 0.66174613821191 0.83809349408916 0.82365264412275 15.999 4 O 0.58809349408916 0.91174613821191 0.32365264412275 15.999 5 O 0.73555915003359 0.41190650591084 0.32365264412275 15.999 6 O 0.16190650591084 0.98555915003359 0.82365264412275 15.999 7 O 0.16190650591084 0.33825386178809 0.17634735587725 15.999 8 O 0.08825386178809 0.41190650591084 0.67634735587725 15.999 *9 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 10 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 *11 Ho 0.25000000000000 0.75000000000000 0.50000000000000 164.930 12 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.848040610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.848040610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.981047590000000 Atomic positions (fractional): *1 O 0.17634735587725 0.50000000000000 0.08809349408916 15.999 > 1 2 O 0.00000000000000 0.17634735587725 0.83809349408916 15.999 > 2 3 O 0.00000000000000 0.82365264412275 0.83809349408916 15.999 > 3 4 O 0.32365264412275 0.00000000000000 0.58809349408916 15.999 > 4 5 O 0.00000000000000 0.32365264412275 0.41190650591084 15.999 > 5 6 O 0.32365264412275 0.50000000000000 0.66190650591084 15.999 > 6 7 O 0.67634735587725 0.50000000000000 0.66190650591084 15.999 > 7 8 O 0.50000000000000 0.17634735587725 0.91190650591084 15.999 > 8 9 O 0.67634735587725 0.00000000000000 0.58809349408916 15.999 > 1 10 O 0.50000000000000 0.67634735587725 0.33809349408916 15.999 > 2 11 O 0.50000000000000 0.32365264412275 0.33809349408916 15.999 > 3 12 O 0.82365264412275 0.50000000000000 0.08809349408916 15.999 > 4 13 O 0.50000000000000 0.82365264412275 0.91190650591084 15.999 > 5 14 O 0.82365264412275 0.00000000000000 0.16190650591084 15.999 > 6 15 O 0.17634735587725 0.00000000000000 0.16190650591084 15.999 > 7 16 O 0.00000000000000 0.67634735587725 0.41190650591084 15.999 > 8 *17 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 9 18 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 10 19 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 9 20 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 10 *21 Ho 0.00000000000000 0.50000000000000 0.75000000000000 164.930 > 11 22 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 12 23 Ho 0.50000000000000 0.00000000000000 0.25000000000000 164.930 > 11 24 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 6.848040610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.848040610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.962095180000000 Atomic positions (fractional): *1 O 0.17634735587725 0.50000000000000 0.04404674704458 15.999 > 1 2 O 0.17634735587725 0.50000000000000 0.54404674704458 15.999 > 1 3 O 0.00000000000000 0.17634735587725 0.41904674704458 15.999 > 2 4 O 0.00000000000000 0.17634735587725 0.91904674704458 15.999 > 2 5 O 0.00000000000000 0.82365264412275 0.41904674704458 15.999 > 3 6 O 0.00000000000000 0.82365264412275 0.91904674704458 15.999 > 3 7 O 0.32365264412275 0.00000000000000 0.29404674704458 15.999 > 4 8 O 0.32365264412275 0.00000000000000 0.79404674704458 15.999 > 4 9 O 0.00000000000000 0.32365264412275 0.20595325295542 15.999 > 5 10 O 0.00000000000000 0.32365264412275 0.70595325295542 15.999 > 5 11 O 0.32365264412275 0.50000000000000 0.33095325295542 15.999 > 6 12 O 0.32365264412275 0.50000000000000 0.83095325295542 15.999 > 6 13 O 0.67634735587725 0.50000000000000 0.33095325295542 15.999 > 7 14 O 0.67634735587725 0.50000000000000 0.83095325295542 15.999 > 7 15 O 0.50000000000000 0.17634735587725 0.45595325295542 15.999 > 8 16 O 0.50000000000000 0.17634735587725 0.95595325295542 15.999 > 8 17 O 0.67634735587725 0.00000000000000 0.29404674704458 15.999 > 1 18 O 0.67634735587725 0.00000000000000 0.79404674704458 15.999 > 1 19 O 0.50000000000000 0.67634735587725 0.16904674704458 15.999 > 2 20 O 0.50000000000000 0.67634735587725 0.66904674704458 15.999 > 2 21 O 0.50000000000000 0.32365264412275 0.16904674704458 15.999 > 3 22 O 0.50000000000000 0.32365264412275 0.66904674704458 15.999 > 3 23 O 0.82365264412275 0.50000000000000 0.04404674704458 15.999 > 4 24 O 0.82365264412275 0.50000000000000 0.54404674704458 15.999 > 4 25 O 0.50000000000000 0.82365264412275 0.45595325295542 15.999 > 5 26 O 0.50000000000000 0.82365264412275 0.95595325295542 15.999 > 5 27 O 0.82365264412275 0.00000000000000 0.08095325295542 15.999 > 6 28 O 0.82365264412275 0.00000000000000 0.58095325295542 15.999 > 6 29 O 0.17634735587725 0.00000000000000 0.08095325295542 15.999 > 7 30 O 0.17634735587725 0.00000000000000 0.58095325295542 15.999 > 7 31 O 0.00000000000000 0.67634735587725 0.20595325295542 15.999 > 8 32 O 0.00000000000000 0.67634735587725 0.70595325295542 15.999 > 8 *33 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 9 34 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 9 35 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 10 36 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 10 37 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 9 38 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 9 39 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 10 40 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 10 *41 Ho 0.00000000000000 0.50000000000000 0.37500000000000 164.930 > 11 42 Ho 0.00000000000000 0.50000000000000 0.87500000000000 164.930 > 11 43 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 > 12 44 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 > 12 45 Ho 0.50000000000000 0.00000000000000 0.12500000000000 164.930 > 11 46 Ho 0.50000000000000 0.00000000000000 0.62500000000000 164.930 > 11 47 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 12 48 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2147042 0.0000000 0.0000000 0.0000000 3.2147042 0.0000000 0.0000000 0.0000000 3.6056157 -------------------------- Born effective charges -------------------------- 1 O -2.5730981 0.0000000 0.5314548 0.0000000 -1.0231117 0.0000000 0.4746709 0.0000000 -2.1388151 2 O -1.0231117 0.0000000 0.0000000 0.0000000 -2.5730981 0.5314548 0.0000000 0.4746709 -2.1388151 3 O -1.0231117 0.0000000 0.0000000 0.0000000 -2.5730981 -0.5314548 0.0000000 -0.4746709 -2.1388151 4 O -2.5730981 0.0000000 -0.5314548 0.0000000 -1.0231117 0.0000000 -0.4746709 0.0000000 -2.1388151 5 O -1.0231117 0.0000000 0.0000000 0.0000000 -2.5730981 0.5314548 0.0000000 0.4746709 -2.1388151 6 O -2.5730981 0.0000000 0.5314548 0.0000000 -1.0231117 0.0000000 0.4746709 0.0000000 -2.1388151 7 O -2.5730981 0.0000000 -0.5314548 0.0000000 -1.0231117 0.0000000 -0.4746709 0.0000000 -2.1388151 8 O -1.0231117 0.0000000 0.0000000 0.0000000 -2.5730981 -0.5314548 0.0000000 -0.4746709 -2.1388151 9 P 3.3444970 0.0000000 0.0000000 0.0000000 3.3444970 0.0000000 0.0000000 0.0000000 4.3849118 10 P 3.3444970 0.0000000 0.0000000 0.0000000 3.3444970 0.0000000 0.0000000 0.0000000 4.3849118 11 Ho 3.8479227 0.0000000 0.0000000 0.0000000 3.8479227 0.0000000 0.0000000 0.0000000 4.1703485 12 Ho 3.8479227 0.0000000 0.0000000 0.0000000 3.8479227 0.0000000 0.0000000 0.0000000 4.1703485 ---------------------------------------------------------------------------- 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: 0.071 Solver_block: 160 / 160 - Time: 0.032 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.105 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:00:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:00:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.424020305000000 3.424020305000000 2.990523795000000 b 3.424020305000000 -3.424020305000000 2.990523795000000 c 3.424020305000000 3.424020305000000 -2.990523795000000 Atomic positions (fractional): 1 O 0.58809349408916 0.26444084996640 0.67634735587725 15.999 2 O 0.01444084996641 0.83809349408916 0.17634735587725 15.999 3 O 0.66174613821191 0.83809349408916 0.82365264412275 15.999 4 O 0.58809349408916 0.91174613821191 0.32365264412275 15.999 5 O 0.73555915003359 0.41190650591084 0.32365264412275 15.999 6 O 0.16190650591084 0.98555915003359 0.82365264412275 15.999 7 O 0.16190650591084 0.33825386178809 0.17634735587725 15.999 8 O 0.08825386178809 0.41190650591084 0.67634735587725 15.999 9 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 10 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 11 Ho 0.25000000000000 0.75000000000000 0.50000000000000 164.930 12 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.848040610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.848040610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.962095180000000 Atomic positions (fractional): 1 O 0.17634735587725 0.50000000000000 0.04404674704458 15.999 > 1 2 O 0.17634735587725 0.50000000000000 0.54404674704458 15.999 > 1 3 O 0.00000000000000 0.17634735587725 0.41904674704458 15.999 > 3 4 O 0.00000000000000 0.17634735587725 0.91904674704458 15.999 > 3 5 O 0.00000000000000 0.82365264412275 0.41904674704458 15.999 > 5 6 O 0.00000000000000 0.82365264412275 0.91904674704458 15.999 > 5 7 O 0.32365264412275 0.00000000000000 0.29404674704458 15.999 > 7 8 O 0.32365264412275 0.00000000000000 0.79404674704458 15.999 > 7 9 O 0.00000000000000 0.32365264412275 0.20595325295542 15.999 > 9 10 O 0.00000000000000 0.32365264412275 0.70595325295542 15.999 > 9 11 O 0.32365264412275 0.50000000000000 0.33095325295542 15.999 > 11 12 O 0.32365264412275 0.50000000000000 0.83095325295542 15.999 > 11 13 O 0.67634735587725 0.50000000000000 0.33095325295542 15.999 > 13 14 O 0.67634735587725 0.50000000000000 0.83095325295542 15.999 > 13 15 O 0.50000000000000 0.17634735587725 0.45595325295542 15.999 > 15 16 O 0.50000000000000 0.17634735587725 0.95595325295542 15.999 > 15 17 O 0.67634735587725 0.00000000000000 0.29404674704458 15.999 > 1 18 O 0.67634735587725 0.00000000000000 0.79404674704458 15.999 > 1 19 O 0.50000000000000 0.67634735587725 0.16904674704458 15.999 > 3 20 O 0.50000000000000 0.67634735587725 0.66904674704458 15.999 > 3 21 O 0.50000000000000 0.32365264412275 0.16904674704458 15.999 > 5 22 O 0.50000000000000 0.32365264412275 0.66904674704458 15.999 > 5 23 O 0.82365264412275 0.50000000000000 0.04404674704458 15.999 > 7 24 O 0.82365264412275 0.50000000000000 0.54404674704458 15.999 > 7 25 O 0.50000000000000 0.82365264412275 0.45595325295542 15.999 > 9 26 O 0.50000000000000 0.82365264412275 0.95595325295542 15.999 > 9 27 O 0.82365264412275 0.00000000000000 0.08095325295542 15.999 > 11 28 O 0.82365264412275 0.00000000000000 0.58095325295542 15.999 > 11 29 O 0.17634735587725 0.00000000000000 0.08095325295542 15.999 > 13 30 O 0.17634735587725 0.00000000000000 0.58095325295542 15.999 > 13 31 O 0.00000000000000 0.67634735587725 0.20595325295542 15.999 > 15 32 O 0.00000000000000 0.67634735587725 0.70595325295542 15.999 > 15 33 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 33 34 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 33 35 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 35 36 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 35 37 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 33 38 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 33 39 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 35 40 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 35 41 Ho 0.00000000000000 0.50000000000000 0.37500000000000 164.930 > 41 42 Ho 0.00000000000000 0.50000000000000 0.87500000000000 164.930 > 41 43 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 > 43 44 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 > 43 45 Ho 0.50000000000000 0.00000000000000 0.12500000000000 164.930 > 41 46 Ho 0.50000000000000 0.00000000000000 0.62500000000000 164.930 > 41 47 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 43 48 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2147042 0.0000000 0.0000000 0.0000000 3.2147042 0.0000000 0.0000000 0.0000000 3.6056157 -------------------------- Born effective charges -------------------------- 1 O -2.5730981 0.0000000 0.5314548 0.0000000 -1.0231117 0.0000000 0.4746709 0.0000000 -2.1388151 2 O -1.0231117 0.0000000 0.0000000 0.0000000 -2.5730981 0.5314548 0.0000000 0.4746709 -2.1388151 3 O -1.0231117 0.0000000 0.0000000 0.0000000 -2.5730981 -0.5314548 0.0000000 -0.4746709 -2.1388151 4 O -2.5730981 0.0000000 -0.5314548 0.0000000 -1.0231117 0.0000000 -0.4746709 0.0000000 -2.1388151 5 O -1.0231117 0.0000000 0.0000000 0.0000000 -2.5730981 0.5314548 0.0000000 0.4746709 -2.1388151 6 O -2.5730981 0.0000000 0.5314548 0.0000000 -1.0231117 0.0000000 0.4746709 0.0000000 -2.1388151 7 O -2.5730981 0.0000000 -0.5314548 0.0000000 -1.0231117 0.0000000 -0.4746709 0.0000000 -2.1388151 8 O -1.0231117 0.0000000 0.0000000 0.0000000 -2.5730981 -0.5314548 0.0000000 -0.4746709 -2.1388151 9 P 3.3444970 0.0000000 0.0000000 0.0000000 3.3444970 0.0000000 0.0000000 0.0000000 4.3849118 10 P 3.3444970 0.0000000 0.0000000 0.0000000 3.3444970 0.0000000 0.0000000 0.0000000 4.3849118 11 Ho 3.8479227 0.0000000 0.0000000 0.0000000 3.8479227 0.0000000 0.0000000 0.0000000 4.1703485 12 Ho 3.8479227 0.0000000 0.0000000 0.0000000 3.8479227 0.0000000 0.0000000 0.0000000 4.1703485 ---------------------------------------------------------------------------- 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: 0.00000003 (xzx) 0.00000003 (xzx) 0.00000003 (xxz) 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 20:00:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:00:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.424020305000000 3.424020305000000 2.990523795000000 b 3.424020305000000 -3.424020305000000 2.990523795000000 c 3.424020305000000 3.424020305000000 -2.990523795000000 Atomic positions (fractional): 1 O 0.58809349408916 0.26444084996640 0.67634735587725 15.999 2 O 0.01444084996641 0.83809349408916 0.17634735587725 15.999 3 O 0.66174613821191 0.83809349408916 0.82365264412275 15.999 4 O 0.58809349408916 0.91174613821191 0.32365264412275 15.999 5 O 0.73555915003359 0.41190650591084 0.32365264412275 15.999 6 O 0.16190650591084 0.98555915003359 0.82365264412275 15.999 7 O 0.16190650591084 0.33825386178809 0.17634735587725 15.999 8 O 0.08825386178809 0.41190650591084 0.67634735587725 15.999 9 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 10 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 11 Ho 0.25000000000000 0.75000000000000 0.50000000000000 164.930 12 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.848040610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.848040610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.962095180000000 Atomic positions (fractional): 1 O 0.17634735587725 0.50000000000000 0.04404674704458 15.999 > 1 2 O 0.17634735587725 0.50000000000000 0.54404674704458 15.999 > 1 3 O 0.00000000000000 0.17634735587725 0.41904674704458 15.999 > 3 4 O 0.00000000000000 0.17634735587725 0.91904674704458 15.999 > 3 5 O 0.00000000000000 0.82365264412275 0.41904674704458 15.999 > 5 6 O 0.00000000000000 0.82365264412275 0.91904674704458 15.999 > 5 7 O 0.32365264412275 0.00000000000000 0.29404674704458 15.999 > 7 8 O 0.32365264412275 0.00000000000000 0.79404674704458 15.999 > 7 9 O 0.00000000000000 0.32365264412275 0.20595325295542 15.999 > 9 10 O 0.00000000000000 0.32365264412275 0.70595325295542 15.999 > 9 11 O 0.32365264412275 0.50000000000000 0.33095325295542 15.999 > 11 12 O 0.32365264412275 0.50000000000000 0.83095325295542 15.999 > 11 13 O 0.67634735587725 0.50000000000000 0.33095325295542 15.999 > 13 14 O 0.67634735587725 0.50000000000000 0.83095325295542 15.999 > 13 15 O 0.50000000000000 0.17634735587725 0.45595325295542 15.999 > 15 16 O 0.50000000000000 0.17634735587725 0.95595325295542 15.999 > 15 17 O 0.67634735587725 0.00000000000000 0.29404674704458 15.999 > 1 18 O 0.67634735587725 0.00000000000000 0.79404674704458 15.999 > 1 19 O 0.50000000000000 0.67634735587725 0.16904674704458 15.999 > 3 20 O 0.50000000000000 0.67634735587725 0.66904674704458 15.999 > 3 21 O 0.50000000000000 0.32365264412275 0.16904674704458 15.999 > 5 22 O 0.50000000000000 0.32365264412275 0.66904674704458 15.999 > 5 23 O 0.82365264412275 0.50000000000000 0.04404674704458 15.999 > 7 24 O 0.82365264412275 0.50000000000000 0.54404674704458 15.999 > 7 25 O 0.50000000000000 0.82365264412275 0.45595325295542 15.999 > 9 26 O 0.50000000000000 0.82365264412275 0.95595325295542 15.999 > 9 27 O 0.82365264412275 0.00000000000000 0.08095325295542 15.999 > 11 28 O 0.82365264412275 0.00000000000000 0.58095325295542 15.999 > 11 29 O 0.17634735587725 0.00000000000000 0.08095325295542 15.999 > 13 30 O 0.17634735587725 0.00000000000000 0.58095325295542 15.999 > 13 31 O 0.00000000000000 0.67634735587725 0.20595325295542 15.999 > 15 32 O 0.00000000000000 0.67634735587725 0.70595325295542 15.999 > 15 33 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 33 34 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 33 35 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 35 36 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 35 37 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 33 38 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 33 39 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 35 40 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 35 41 Ho 0.00000000000000 0.50000000000000 0.37500000000000 164.930 > 41 42 Ho 0.00000000000000 0.50000000000000 0.87500000000000 164.930 > 41 43 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 > 43 44 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 > 43 45 Ho 0.50000000000000 0.00000000000000 0.12500000000000 164.930 > 41 46 Ho 0.50000000000000 0.00000000000000 0.62500000000000 164.930 > 41 47 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 43 48 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2147042 0.0000000 0.0000000 0.0000000 3.2147042 0.0000000 0.0000000 0.0000000 3.6056157 -------------------------- Born effective charges -------------------------- 1 O -2.5730981 0.0000000 0.5314548 0.0000000 -1.0231117 0.0000000 0.4746709 0.0000000 -2.1388151 2 O -1.0231117 0.0000000 0.0000000 0.0000000 -2.5730981 0.5314548 0.0000000 0.4746709 -2.1388151 3 O -1.0231117 0.0000000 0.0000000 0.0000000 -2.5730981 -0.5314548 0.0000000 -0.4746709 -2.1388151 4 O -2.5730981 0.0000000 -0.5314548 0.0000000 -1.0231117 0.0000000 -0.4746709 0.0000000 -2.1388151 5 O -1.0231117 0.0000000 0.0000000 0.0000000 -2.5730981 0.5314548 0.0000000 0.4746709 -2.1388151 6 O -2.5730981 0.0000000 0.5314548 0.0000000 -1.0231117 0.0000000 0.4746709 0.0000000 -2.1388151 7 O -2.5730981 0.0000000 -0.5314548 0.0000000 -1.0231117 0.0000000 -0.4746709 0.0000000 -2.1388151 8 O -1.0231117 0.0000000 0.0000000 0.0000000 -2.5730981 -0.5314548 0.0000000 -0.4746709 -2.1388151 9 P 3.3444970 0.0000000 0.0000000 0.0000000 3.3444970 0.0000000 0.0000000 0.0000000 4.3849118 10 P 3.3444970 0.0000000 0.0000000 0.0000000 3.3444970 0.0000000 0.0000000 0.0000000 4.3849118 11 Ho 3.8479227 0.0000000 0.0000000 0.0000000 3.8479227 0.0000000 0.0000000 0.0000000 4.1703485 12 Ho 3.8479227 0.0000000 0.0000000 0.0000000 3.8479227 0.0000000 0.0000000 0.0000000 4.1703485 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xzx) 0.00000003 (xzx) 0.00000003 (xxz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... 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 0.00e+00 0.00e+00 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 3.386 ( 0.000 0.000 0.000) 0.000 3.890 ( -0.000 -0.000 -0.000) 0.000 3.890 ( 0.000 0.000 0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 5.460 ( 0.000 0.000 0.000) 0.000 5.460 ( 0.000 0.000 0.000) 0.000 5.982 ( -0.000 0.000 0.000) 0.000 5.982 ( 0.000 -0.000 0.000) 0.000 6.764 ( -0.000 0.000 0.000) 0.000 8.021 ( 0.000 0.000 0.000) 0.000 8.849 ( -0.000 0.000 -0.000) 0.000 8.849 ( -0.000 0.000 0.000) 0.000 9.077 ( 0.000 0.000 0.000) 0.000 9.340 ( -0.000 -0.000 0.000) 0.000 9.905 ( 0.000 0.000 -0.000) 0.000 9.905 ( 0.000 -0.000 0.000) 0.000 11.924 ( 0.000 0.000 -0.000) 0.000 14.034 ( -0.000 0.000 0.000) 0.000 14.808 ( -0.000 0.000 -0.000) 0.000 14.808 ( -0.000 0.000 0.000) 0.000 16.191 ( 0.000 -0.000 0.000) 0.000 16.540 ( 0.000 0.000 -0.000) 0.000 16.540 ( 0.000 0.000 0.000) 0.000 18.219 ( -0.000 -0.000 -0.000) 0.000 18.855 ( 0.000 0.000 0.000) 0.000 28.675 ( 0.000 0.000 -0.000) 0.000 28.986 ( 0.000 -0.000 -0.000) 0.000 28.986 ( 0.000 -0.000 0.000) 0.000 29.076 ( 0.000 0.000 0.000) 0.000 29.820 ( 0.000 0.000 0.000) 0.000 29.820 ( 0.000 0.000 0.000) 0.000 31.052 ( -0.000 0.000 0.000) 0.000 31.110 ( 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 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 25.431 25.431 0.000) 35.964 1.337 ( 31.386 31.386 0.000) 44.386 1.436 ( 33.513 33.513 0.000) 47.394 3.610 ( 9.836 9.836 0.000) 13.911 4.037 ( 6.617 6.617 0.000) 9.358 4.065 ( 7.752 7.752 0.000) 10.964 4.166 ( -3.920 -3.920 -0.000) 5.543 5.512 ( 2.290 2.290 0.000) 3.239 5.518 ( 2.671 2.671 0.000) 3.778 5.921 ( -2.999 -2.999 -0.000) 4.241 6.728 ( -1.859 -1.859 -0.000) 2.628 7.685 ( -8.813 -8.813 -0.000) 12.463 7.996 ( -0.887 -0.887 -0.000) 1.255 8.826 ( -0.761 -0.761 -0.000) 1.077 8.888 ( 1.773 1.773 0.000) 2.508 8.981 ( -4.372 -4.372 -0.000) 6.184 9.500 ( 6.933 6.933 0.000) 9.804 9.834 ( -3.355 -3.355 -0.000) 4.744 10.299 ( -6.020 -6.020 -0.000) 8.514 11.808 ( -5.456 -5.456 -0.000) 7.716 14.171 ( 6.275 6.275 0.000) 8.874 14.850 ( 2.042 2.042 0.000) 2.888 15.403 ( 3.904 3.904 0.000) 5.522 16.045 ( -5.926 -5.926 -0.000) 8.381 16.359 ( -7.925 -7.925 -0.000) 11.207 16.576 ( 0.600 0.600 0.000) 0.848 18.287 ( 2.731 2.731 0.000) 3.862 18.810 ( -2.043 -2.043 -0.000) 2.889 28.634 ( -1.586 -1.586 -0.000) 2.243 28.968 ( -0.716 -0.716 -0.000) 1.013 29.031 ( -2.127 -2.127 -0.000) 3.008 29.682 ( -5.876 -5.876 -0.000) 8.310 29.975 ( 7.094 7.094 0.000) 10.032 31.166 ( 4.692 4.692 0.000) 6.635 31.182 ( 3.208 3.208 0.000) 4.537 32.576 ( -7.096 -7.096 -0.000) 10.035 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( 21.506 21.506 0.000) 30.415 2.581 ( 27.576 27.576 0.000) 38.999 2.756 ( 29.244 29.244 0.000) 41.357 3.921 ( -7.758 -7.758 -0.000) 10.972 4.080 ( 10.445 10.445 0.000) 14.772 4.379 ( 9.147 9.147 0.000) 12.936 4.424 ( 7.240 7.240 0.000) 10.239 5.643 ( 4.416 4.416 0.000) 6.244 5.675 ( 4.943 4.943 0.000) 6.991 5.722 ( -6.719 -6.719 -0.000) 9.503 6.594 ( -4.733 -4.733 -0.000) 6.694 7.201 ( -13.807 -13.807 -0.000) 19.526 7.994 ( 1.426 1.426 0.000) 2.016 8.738 ( -6.946 -6.946 -0.000) 9.823 8.834 ( 1.832 1.832 0.000) 2.590 8.989 ( 3.061 3.061 0.000) 4.329 9.635 ( -5.907 -5.907 -0.000) 8.354 9.760 ( -0.959 -0.959 -0.000) 1.356 10.073 ( 1.728 1.728 0.000) 2.443 11.483 ( -9.910 -9.910 -0.000) 14.014 14.521 ( 9.962 9.962 0.000) 14.088 14.980 ( 4.214 4.214 0.000) 5.960 15.637 ( 7.105 7.105 0.000) 10.048 15.749 ( -8.038 -8.038 -0.000) 11.367 15.958 ( -10.453 -10.453 -0.000) 14.783 16.529 ( -3.172 -3.172 -0.000) 4.486 18.403 ( 2.514 2.514 0.000) 3.555 18.701 ( -2.909 -2.909 -0.000) 4.114 28.584 ( -0.379 -0.379 -0.000) 0.535 28.907 ( -3.633 -3.633 -0.000) 5.138 28.947 ( 0.028 0.028 0.000) 0.039 29.401 ( -6.891 -6.891 -0.000) 9.745 30.379 ( 11.913 11.913 0.000) 16.847 31.343 ( 4.053 4.053 0.000) 5.732 31.371 ( 4.424 4.424 0.000) 6.257 32.159 ( -12.491 -12.491 -0.000) 17.665 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.877 ( 16.363 16.363 0.000) 23.141 3.407 ( -3.192 -3.192 -0.000) 4.514 3.693 ( 11.227 11.227 0.000) 15.878 3.824 ( 21.233 21.233 0.000) 30.028 4.203 ( -6.032 -6.032 -0.000) 8.531 4.449 ( -7.583 -7.583 -0.000) 10.724 4.843 ( 12.788 12.788 0.000) 18.084 5.353 ( -10.896 -10.896 -0.000) 15.409 5.958 ( 8.571 8.571 0.000) 12.121 5.975 ( 12.059 12.059 0.000) 17.053 6.324 ( -8.095 -8.095 -0.000) 11.448 6.576 ( -15.551 -15.551 -0.000) 21.993 8.144 ( 5.656 5.656 0.000) 7.999 8.430 ( -7.522 -7.522 -0.000) 10.638 9.021 ( 7.241 7.241 0.000) 10.240 9.146 ( 4.565 4.565 0.000) 6.456 9.373 ( -6.193 -6.193 -0.000) 8.758 9.407 ( -10.525 -10.525 -0.000) 14.884 10.476 ( 12.535 12.535 0.000) 17.727 11.008 ( -12.470 -12.470 -0.000) 17.635 14.959 ( 10.607 10.607 0.000) 15.001 15.206 ( 6.679 6.679 0.000) 9.446 15.382 ( -9.531 -9.531 -0.000) 13.478 15.539 ( -9.222 -9.222 -0.000) 13.041 15.972 ( 8.564 8.564 0.000) 12.111 16.310 ( -7.092 -7.092 -0.000) 10.030 18.494 ( 2.013 2.013 0.000) 2.847 18.586 ( -2.482 -2.482 -0.000) 3.510 28.620 ( 2.092 2.092 0.000) 2.958 28.747 ( -3.742 -3.742 -0.000) 5.292 28.991 ( 2.287 2.287 0.000) 3.235 29.146 ( -5.073 -5.073 -0.000) 7.174 30.942 ( 14.716 14.716 0.000) 20.811 31.480 ( 2.108 2.108 0.000) 2.981 31.497 ( 1.390 1.390 0.000) 1.966 31.573 ( -15.090 -15.090 -0.000) 21.340 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 0.000 7.786 29.501) 30.511 1.272 ( 0.000 35.593 24.446) 43.180 1.989 ( 0.000 32.398 58.772) 67.110 3.557 ( 0.000 9.210 4.897) 10.430 3.945 ( -0.000 6.716 -1.144) 6.813 3.975 ( 0.000 8.960 -1.268) 9.049 4.350 ( 0.000 -3.000 11.647) 12.027 5.334 ( -0.000 2.271 -11.557) 11.778 5.404 ( -0.000 4.782 -8.003) 9.322 6.089 ( 0.000 0.011 7.744) 7.744 6.415 ( -0.000 20.585 -25.253) 32.581 6.773 ( 0.000 -1.805 2.395) 2.999 8.708 ( -0.000 -12.478 0.752) 12.501 8.848 ( -0.000 0.100 -0.330) 0.345 8.957 ( -0.000 -3.210 -6.506) 7.255 9.380 ( 0.000 1.842 2.645) 3.223 9.610 ( 0.000 -23.413 25.940) 34.944 9.962 ( 0.000 0.821 3.893) 3.979 10.564 ( 0.000 -21.375 9.939) 23.573 11.827 ( -0.000 -5.420 -3.650) 6.535 14.033 ( -0.000 3.404 -2.901) 4.473 14.839 ( 0.000 -0.285 3.106) 3.119 15.173 ( -0.000 18.181 -7.214) 19.560 15.939 ( -0.000 -5.759 -15.024) 16.091 16.504 ( -0.000 0.612 -3.840) 3.889 16.505 ( -0.000 -2.390 -2.129) 3.201 18.772 ( 0.000 -22.383 24.123) 32.907 19.015 ( 0.000 -0.985 13.723) 13.758 28.667 ( 0.000 -1.976 1.299) 2.365 28.978 ( -0.000 -2.554 -5.806) 6.343 29.017 ( 0.000 -1.174 3.995) 4.164 29.754 ( -0.000 15.675 -15.479) 22.030 29.802 ( -0.000 1.531 -3.167) 3.517 29.829 ( -0.000 25.930 -25.511) 36.375 31.099 ( -0.000 3.292 -4.124) 5.277 33.962 ( 0.000 -42.798 40.466) 58.899 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 38.734 11.760 10.863) 41.912 2.107 ( 17.830 25.045 24.919) 39.574 2.907 ( 4.331 43.269 29.951) 52.802 3.884 ( 7.769 12.047 0.428) 14.341 4.177 ( -4.700 -2.287 6.827) 8.598 4.239 ( 6.223 11.240 2.123) 13.022 4.264 ( 4.499 7.572 2.061) 9.045 5.445 ( 2.968 3.342 -9.249) 10.272 5.506 ( 4.247 1.532 -5.070) 6.789 5.988 ( -8.175 -0.062 6.184) 10.251 6.689 ( -2.133 -4.057 1.243) 4.749 6.766 ( 3.677 2.091 -30.338) 30.632 8.352 ( -6.300 -9.545 10.000) 15.192 8.757 ( -4.496 -2.948 -5.032) 7.364 8.883 ( -0.376 -2.179 0.900) 2.388 9.181 ( -3.451 -3.782 16.679) 17.447 9.615 ( 11.135 -3.097 6.385) 13.204 9.890 ( -6.712 2.217 3.797) 8.024 10.174 ( -2.086 -13.427 5.834) 14.788 11.608 ( -5.147 -10.122 -3.161) 11.787 14.243 ( 5.307 10.153 -7.866) 13.897 14.892 ( 5.030 -0.122 2.292) 5.529 15.489 ( -0.049 12.253 -4.875) 13.187 15.732 ( -2.862 -9.949 -10.988) 15.097 16.301 ( -5.740 -9.615 5.979) 12.694 16.515 ( -1.141 -0.026 -4.463) 4.607 18.521 ( -0.404 -1.985 13.491) 13.643 18.929 ( -5.252 -0.940 12.691) 13.768 28.595 ( -1.898 -1.780 -0.083) 2.603 28.880 ( -2.541 -3.985 -6.913) 8.374 28.999 ( 1.121 -1.386 4.961) 5.271 29.594 ( -7.654 -4.001 1.824) 8.827 30.049 ( 12.187 4.484 -4.971) 13.905 30.558 ( 8.601 16.696 -40.096) 44.276 31.229 ( 5.080 3.587 -2.125) 6.572 33.120 ( -14.886 -18.722 39.100) 45.836 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 27.692 15.928 5.281) 32.380 3.004 ( 31.262 11.118 18.131) 37.811 3.798 ( 0.062 23.940 15.836) 28.704 3.865 ( -7.584 1.187 5.581) 9.491 4.242 ( 3.354 0.242 3.665) 4.974 4.465 ( 7.471 -1.189 2.225) 7.886 4.671 ( 5.429 15.697 0.445) 16.615 5.492 ( -4.920 -2.406 -5.803) 7.979 5.666 ( 8.653 2.419 -4.390) 9.999 5.862 ( -4.581 6.200 -3.694) 8.548 6.500 ( -4.307 -7.585 1.611) 8.870 6.662 ( -5.917 -6.898 -12.058) 15.099 8.199 ( -0.859 2.063 8.800) 9.079 8.567 ( -4.700 -5.855 -1.290) 7.618 8.907 ( 2.700 3.197 0.694) 4.242 9.122 ( -0.026 0.080 4.598) 4.599 9.552 ( -4.079 -5.578 4.896) 8.469 9.685 ( -4.891 -12.472 8.163) 15.688 10.225 ( 10.125 9.444 -0.130) 13.847 11.211 ( -9.070 -13.062 -2.216) 16.056 14.614 ( 8.614 9.974 -9.471) 16.229 15.033 ( 6.151 1.403 -1.903) 6.590 15.444 ( -1.577 -11.158 -4.175) 12.018 15.654 ( -3.871 1.935 -6.553) 7.853 16.033 ( -3.250 -0.009 8.931) 9.504 16.424 ( -6.127 -1.509 -2.512) 6.791 18.547 ( 1.289 1.881 7.723) 8.053 18.786 ( -5.704 -1.197 11.001) 12.450 28.548 ( -0.408 0.032 -3.054) 3.082 28.728 ( -3.668 -3.661 -7.241) 8.905 29.025 ( 2.759 0.403 6.537) 7.107 29.347 ( -6.077 -5.237 5.734) 9.861 30.432 ( 14.632 3.473 -11.517) 18.942 30.898 ( 1.597 6.768 -31.939) 32.687 31.432 ( 10.438 -0.428 4.463) 11.360 32.514 ( -18.498 -6.102 29.988) 35.759 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.285 ( 1.631 -1.631 8.379) 8.690 3.367 ( -1.250 1.250 10.520) 10.667 3.822 ( 10.783 -10.783 3.155) 15.573 3.874 ( 13.436 -13.436 9.169) 21.098 4.353 ( -5.678 5.678 2.027) 8.282 4.474 ( -7.027 7.027 11.769) 15.404 5.093 ( -1.674 1.674 -2.991) 3.815 5.185 ( -5.633 5.633 1.217) 8.059 5.898 ( 0.900 -0.900 -13.831) 13.890 5.957 ( -1.985 1.985 -16.290) 16.530 6.278 ( 4.514 -4.514 4.715) 7.936 6.458 ( -3.882 3.882 7.351) 9.175 8.327 ( 0.105 -0.105 4.098) 4.101 8.352 ( -1.099 1.099 4.670) 4.921 9.064 ( 0.902 -0.902 -3.560) 3.782 9.112 ( -1.075 1.075 -3.586) 3.895 9.419 ( 1.021 -1.021 10.765) 10.861 9.427 ( 0.712 -0.712 8.995) 9.051 10.666 ( 3.687 -3.687 -3.455) 6.255 10.756 ( -0.597 0.597 0.871) 1.213 14.925 ( 3.406 -3.406 -8.951) 10.165 15.032 ( -0.701 0.701 -12.926) 12.964 15.393 ( 3.684 -3.684 5.919) 7.885 15.458 ( 0.653 -0.653 -0.880) 1.276 16.145 ( -1.634 1.634 -1.803) 2.931 16.254 ( -5.602 5.602 3.734) 8.758 18.608 ( 0.514 -0.514 6.804) 6.843 18.683 ( -3.075 3.075 10.107) 11.002 28.573 ( 0.781 -0.781 -6.341) 6.437 28.618 ( -1.260 1.260 -5.402) 5.688 29.129 ( 1.264 -1.264 7.138) 7.358 29.155 ( -0.023 0.023 7.373) 7.373 30.669 ( 7.630 -7.630 -20.979) 23.592 30.958 ( -4.004 4.004 -25.366) 25.991 31.574 ( 12.899 -12.899 13.347) 22.603 32.203 ( -14.516 14.516 23.888) 31.497 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 0.000 7.054 26.360) 27.287 2.476 ( 0.000 31.445 22.767) 38.822 3.661 ( 0.000 21.489 37.921) 43.587 3.750 ( -0.000 4.986 -5.347) 7.311 4.204 ( 0.000 15.386 4.607) 16.061 4.214 ( 0.000 13.355 5.951) 14.621 4.542 ( 0.000 -3.891 13.624) 14.169 5.170 ( -0.000 2.198 -7.115) 7.447 5.424 ( 0.000 6.356 -0.345) 6.366 6.216 ( -0.000 -1.486 -13.012) 13.096 6.231 ( 0.000 1.737 3.053) 3.513 6.780 ( 0.000 -3.525 3.721) 5.126 8.454 ( -0.000 -7.724 -2.648) 8.165 8.764 ( -0.000 -2.668 -4.093) 4.886 8.840 ( -0.000 0.083 -0.406) 0.415 9.546 ( 0.000 5.016 6.298) 8.052 9.578 ( 0.000 -13.537 6.620) 15.069 10.062 ( 0.000 0.161 3.871) 3.874 10.240 ( -0.000 -15.410 -2.928) 15.686 11.566 ( -0.000 -9.181 -5.902) 10.915 14.075 ( -0.000 6.282 -2.839) 6.893 14.915 ( 0.000 -0.536 4.622) 4.653 15.400 ( -0.000 5.419 -9.511) 10.946 15.485 ( -0.000 1.262 -8.082) 8.180 16.354 ( -0.000 -6.203 -2.836) 6.820 16.420 ( -0.000 1.157 -5.514) 5.635 18.832 ( 0.000 -9.005 12.601) 15.488 19.303 ( 0.000 -0.482 13.735) 13.744 28.652 ( 0.000 -2.332 1.357) 2.698 28.781 ( -0.000 -4.333 -4.698) 6.391 29.092 ( 0.000 -2.204 6.204) 6.584 29.741 ( -0.000 -0.502 -0.852) 0.989 29.758 ( -0.000 2.797 -5.186) 5.893 29.817 ( -0.000 18.112 -19.791) 26.828 31.083 ( -0.000 4.474 -5.080) 6.770 33.906 ( 0.000 -21.459 18.848) 28.561 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 31.159 8.173 17.398) 36.611 3.110 ( 7.078 21.146 21.763) 31.159 3.909 ( 4.241 8.105 -6.857) 11.432 4.064 ( -0.110 2.227 5.052) 5.522 4.412 ( 2.585 -0.791 5.949) 6.534 4.545 ( 0.626 13.092 29.509) 32.289 4.591 ( 3.589 15.676 1.890) 16.193 5.294 ( 4.725 2.716 -8.817) 10.365 5.515 ( 1.595 2.248 2.127) 3.482 5.962 ( -12.218 -2.408 -8.950) 15.335 6.378 ( 4.492 -2.170 -5.787) 7.640 6.694 ( -1.448 -1.914 4.525) 5.122 8.370 ( -0.630 0.054 1.494) 1.622 8.597 ( -6.332 -2.267 -2.471) 7.165 8.900 ( 2.365 1.110 1.416) 2.972 9.288 ( -2.832 -7.708 4.930) 9.578 9.704 ( 2.757 -0.464 7.589) 8.087 9.866 ( -2.077 -11.950 2.514) 12.387 10.103 ( 2.793 1.394 1.035) 3.289 11.294 ( -4.854 -11.451 -3.670) 12.967 14.298 ( 4.078 9.940 -7.326) 13.004 14.934 ( 2.508 -1.073 2.163) 3.481 15.278 ( 0.141 -7.860 -11.851) 14.221 15.626 ( -2.778 5.107 -1.960) 6.135 16.188 ( -0.848 -6.162 1.423) 6.381 16.442 ( -1.161 1.545 -4.144) 4.572 18.731 ( 0.311 -1.229 10.271) 10.349 19.211 ( -6.752 -0.471 14.002) 15.552 28.556 ( -3.681 -1.794 -0.791) 4.170 28.666 ( -3.763 -2.383 -4.824) 6.566 29.100 ( 4.465 -1.681 7.286) 8.709 29.570 ( -6.481 -3.040 2.333) 7.529 29.966 ( 8.516 2.289 -8.977) 12.584 30.211 ( 6.117 10.665 -23.145) 26.208 31.237 ( 9.237 0.571 -1.779) 9.424 33.419 ( -13.324 -9.826 21.386) 27.045 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.971 ( 33.988 8.084 9.112) 36.105 3.589 ( 8.828 0.678 13.063) 15.780 3.775 ( -6.410 -9.405 2.804) 11.722 4.071 ( 1.805 -9.925 7.832) 12.771 4.373 ( 3.490 -0.428 -0.606) 3.568 4.860 ( -0.584 10.820 10.707) 15.233 5.007 ( 5.043 11.293 10.700) 16.354 5.385 ( -3.722 1.714 -1.849) 4.495 5.608 ( -0.743 5.098 -8.300) 9.769 5.702 ( -7.148 0.155 -11.798) 13.795 6.295 ( 1.519 -7.895 1.151) 8.122 6.677 ( -2.630 3.091 5.524) 6.855 8.383 ( 0.170 1.000 2.980) 3.148 8.467 ( -1.824 -2.013 -0.273) 2.730 9.001 ( 1.692 3.454 1.492) 4.126 9.137 ( -2.011 -1.536 1.044) 2.738 9.615 ( -3.869 -2.641 7.333) 8.702 9.633 ( -0.588 -5.931 7.210) 9.355 10.360 ( 11.578 3.787 -2.878) 12.517 10.927 ( -7.940 -8.618 0.476) 11.728 14.604 ( 6.432 7.681 -9.855) 14.053 14.868 ( -3.510 -5.722 -6.383) 9.263 15.248 ( 7.198 -1.086 -3.973) 8.293 15.512 ( -2.801 -7.525 0.869) 8.077 16.141 ( -1.579 2.562 -0.707) 3.091 16.432 ( -3.607 2.776 0.210) 4.556 18.757 ( 1.277 0.829 8.925) 9.054 19.061 ( -7.685 2.252 13.036) 15.299 28.467 ( -2.086 -0.339 -3.535) 4.118 28.562 ( -3.705 0.753 -4.556) 5.920 29.198 ( 5.622 0.716 7.995) 9.800 29.373 ( -3.825 -4.978 6.361) 8.938 30.143 ( 6.067 -1.154 -14.770) 16.009 30.459 ( 2.357 3.848 -22.547) 22.994 31.439 ( 16.383 -9.198 4.369) 19.290 33.025 ( -18.232 6.359 19.426) 27.390 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( -14.932 14.932 25.021) 32.741 1.915 ( -21.535 21.535 21.320) 37.175 3.382 ( -7.889 7.889 48.783) 50.042 3.768 ( -7.716 7.716 10.910) 15.430 3.961 ( -6.761 6.761 -5.820) 11.194 4.078 ( -10.119 10.119 5.195) 15.224 4.573 ( 4.734 -4.734 12.571) 14.242 5.233 ( -3.761 3.761 -7.901) 9.525 5.267 ( -4.932 4.932 -0.716) 7.012 6.107 ( 4.275 -4.275 1.281) 6.180 6.318 ( -4.500 4.500 -4.958) 8.068 6.818 ( 2.026 -2.026 3.734) 4.707 8.639 ( 8.252 -8.252 0.625) 11.687 8.654 ( 3.005 -3.005 -10.025) 10.889 8.892 ( -0.920 0.920 -0.830) 1.543 9.464 ( -0.402 0.402 5.970) 5.997 9.842 ( 4.191 -4.191 3.826) 7.055 9.983 ( 3.765 -3.765 5.272) 7.492 10.446 ( 5.258 -5.258 -8.730) 11.467 11.663 ( 4.994 -4.994 -6.665) 9.711 14.026 ( -1.175 1.175 0.333) 1.695 14.949 ( -0.999 0.999 3.565) 3.834 15.215 ( -8.232 8.232 0.477) 11.652 15.531 ( 2.995 -2.995 -17.979) 18.471 16.402 ( -0.079 0.079 -5.300) 5.302 16.419 ( 0.374 -0.374 -4.756) 4.785 19.000 ( 8.679 -8.679 11.007) 16.486 19.258 ( 2.634 -2.634 14.399) 14.873 28.657 ( 3.094 -3.094 1.331) 4.574 28.832 ( 3.883 -3.883 -4.267) 6.955 29.148 ( -0.265 0.265 7.112) 7.122 29.557 ( -10.939 10.939 -14.040) 20.892 29.670 ( -1.299 1.299 -1.826) 2.590 29.826 ( -5.511 5.511 -5.741) 9.680 31.042 ( -5.364 5.364 -5.972) 9.655 34.170 ( 18.948 -18.948 14.037) 30.251 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 0.000 5.001 19.383) 20.018 3.462 ( 0.000 21.347 15.785) 26.549 3.589 ( -0.000 0.647 -12.702) 12.719 4.120 ( 0.000 3.153 -0.130) 3.155 4.499 ( 0.000 -5.375 3.763) 6.562 4.607 ( 0.000 11.188 3.224) 11.643 5.135 ( -0.000 2.029 -1.344) 2.433 5.190 ( 0.000 10.731 28.256) 30.226 5.595 ( 0.000 3.123 5.092) 5.974 5.880 ( -0.000 -4.839 -9.325) 10.505 6.267 ( -0.000 0.315 -1.371) 1.406 6.795 ( 0.000 -1.793 3.263) 3.723 8.312 ( -0.000 -0.314 -3.662) 3.675 8.735 ( 0.000 2.283 1.670) 2.829 8.838 ( -0.000 0.272 -0.187) 0.330 9.329 ( -0.000 -10.987 -3.457) 11.518 9.821 ( 0.000 6.279 7.347) 9.665 9.888 ( -0.000 -9.759 -2.770) 10.145 10.096 ( -0.000 -1.957 0.232) 1.971 11.263 ( -0.000 -7.523 -3.996) 8.518 14.150 ( -0.000 5.317 -2.614) 5.925 14.994 ( 0.000 -0.493 3.584) 3.618 15.030 ( -0.000 -4.586 -9.447) 10.501 15.649 ( 0.000 5.507 0.087) 5.508 16.182 ( -0.000 -4.299 -1.450) 4.537 16.338 ( -0.000 1.055 -4.250) 4.379 18.910 ( 0.000 -2.738 6.316) 6.883 19.528 ( 0.000 -0.283 7.994) 7.999 28.578 ( -0.000 -3.258 -1.571) 3.617 28.689 ( 0.000 -0.311 0.064) 0.317 29.171 ( 0.000 -2.275 5.593) 6.038 29.706 ( -0.000 -2.088 0.047) 2.089 29.708 ( -0.000 2.813 -5.115) 5.837 29.765 ( -0.000 7.996 -10.660) 13.325 31.066 ( -0.000 1.748 -3.020) 3.490 33.880 ( 0.000 -8.347 9.057) 12.317 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.561 ( 25.754 4.706 13.532) 29.471 3.593 ( 0.981 1.766 -7.709) 7.969 3.840 ( 5.966 -7.568 1.546) 9.760 4.021 ( 1.388 -4.053 1.725) 4.618 4.397 ( 2.187 -6.343 7.612) 10.147 4.806 ( 1.529 5.412 -4.719) 7.341 5.240 ( 0.973 6.829 -4.886) 8.453 5.397 ( 1.646 8.698 17.198) 19.343 5.650 ( -0.113 1.507 5.212) 5.427 5.731 ( -9.043 -0.137 -5.937) 10.818 6.258 ( 2.162 -4.500 -0.336) 5.004 6.797 ( -0.631 2.663 3.045) 4.094 8.330 ( 2.749 -1.292 -2.797) 4.130 8.572 ( -9.371 -0.992 -0.396) 9.432 8.987 ( 5.159 0.748 1.347) 5.384 9.177 ( -0.006 -1.682 1.005) 1.959 9.734 ( -0.575 -2.518 3.167) 4.087 9.888 ( -4.987 0.504 7.598) 9.103 10.110 ( 7.028 -0.798 -2.609) 7.538 11.083 ( -4.583 -4.148 1.824) 6.445 14.301 ( 3.760 4.272 -7.829) 9.678 14.885 ( -3.846 -2.242 -1.470) 4.688 15.051 ( 4.437 -1.047 -1.025) 4.673 15.584 ( -2.073 -7.029 1.246) 7.434 16.162 ( -1.121 2.047 -0.412) 2.370 16.393 ( 2.045 1.632 -4.014) 4.792 18.904 ( 0.501 1.163 6.307) 6.432 19.452 ( -6.545 0.791 8.070) 10.420 28.494 ( -3.450 -0.123 -0.683) 3.519 28.617 ( -6.496 1.185 -0.616) 6.632 29.216 ( 6.995 -1.319 6.353) 9.541 29.546 ( -3.806 -4.370 2.294) 6.232 29.810 ( 2.447 1.292 -8.399) 8.843 29.988 ( 5.836 3.785 -12.967) 14.715 31.160 ( 11.605 -5.479 -0.667) 12.851 33.683 ( -12.097 2.913 11.445) 16.905 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.266 ( 14.859 -14.859 5.293) 21.670 3.294 ( 13.247 -13.247 8.678) 20.646 3.671 ( 1.103 -1.103 -8.776) 8.914 4.095 ( 6.593 -6.593 -10.531) 14.066 4.365 ( 2.552 -2.552 18.830) 19.173 4.883 ( 0.161 -0.161 -8.705) 8.708 5.412 ( -4.793 4.793 -12.104) 13.873 5.518 ( -5.134 5.134 1.833) 7.488 5.557 ( 0.334 -0.334 15.780) 15.787 5.665 ( -5.965 5.965 -1.316) 8.538 6.209 ( 5.039 -5.039 3.099) 7.771 6.832 ( -2.459 2.459 2.594) 4.338 8.365 ( 1.644 -1.644 -1.360) 2.693 8.428 ( -0.915 0.915 -2.320) 2.656 9.011 ( 1.332 -1.332 -1.233) 2.251 9.223 ( -0.860 0.860 5.044) 5.189 9.751 ( -3.503 3.503 7.140) 8.690 9.760 ( -1.992 1.992 5.392) 6.083 10.212 ( 7.029 -7.029 -4.249) 10.810 10.971 ( -3.461 3.461 6.189) 7.891 14.407 ( 2.133 -2.133 -11.206) 11.605 14.806 ( -2.524 2.524 1.739) 3.970 15.112 ( 2.586 -2.586 -3.766) 5.250 15.445 ( 4.623 -4.623 3.703) 7.514 16.173 ( -2.416 2.416 -0.591) 3.468 16.441 ( -0.090 0.090 -3.101) 3.104 18.935 ( -0.380 0.380 6.709) 6.731 19.371 ( -5.605 5.605 7.497) 10.911 28.458 ( -3.333 3.333 0.204) 4.718 28.546 ( -3.742 3.742 -1.819) 5.596 29.344 ( 2.906 -2.906 5.613) 6.956 29.396 ( 2.961 -2.961 5.103) 6.601 29.853 ( 0.838 -0.838 -10.007) 10.077 30.095 ( 1.388 -1.388 -14.301) 14.435 31.242 ( 13.757 -13.757 1.345) 19.501 33.571 ( -13.332 13.332 11.824) 22.255 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.355 ( -4.453 24.600 20.258) 32.177 2.946 ( -29.780 4.098 17.164) 34.616 3.646 ( -2.090 5.099 -7.210) 9.074 3.982 ( -9.233 3.562 -5.400) 11.273 4.412 ( -11.501 5.699 9.085) 15.725 4.623 ( 5.498 0.616 7.887) 9.634 4.911 ( -12.913 0.958 30.655) 33.277 5.197 ( 0.224 4.665 4.298) 6.347 5.491 ( -7.139 1.349 4.822) 8.720 5.938 ( 8.203 -7.291 -5.118) 12.110 6.282 ( -1.966 3.162 -3.668) 5.226 6.838 ( 3.230 -1.714 3.387) 4.984 8.371 ( 3.559 1.827 -5.227) 6.582 8.556 ( 0.521 -9.655 -1.677) 9.813 8.908 ( -0.645 2.856 0.968) 3.083 9.520 ( 7.914 -3.996 -1.157) 8.940 9.772 ( -3.313 6.640 0.506) 7.437 9.994 ( 4.108 -6.323 -0.562) 7.561 10.171 ( 4.519 0.812 -4.136) 6.180 11.374 ( 7.293 -4.510 -7.405) 11.330 14.095 ( -3.169 2.668 1.576) 4.432 14.987 ( 1.396 -1.607 -0.553) 2.199 15.147 ( 3.060 2.187 -9.182) 9.923 15.439 ( -9.753 -0.406 0.248) 9.764 16.286 ( 2.971 0.702 -3.422) 4.586 16.333 ( -0.944 0.872 -2.616) 2.914 19.006 ( 6.143 -1.264 5.414) 8.285 19.465 ( 1.387 -5.775 8.458) 10.335 28.603 ( 3.918 -4.292 -0.469) 5.830 28.661 ( 3.998 -5.307 -2.094) 6.967 29.274 ( 1.176 4.316 5.047) 6.744 29.521 ( -5.789 -1.274 -4.922) 7.705 29.695 ( -3.725 2.667 -2.861) 5.402 29.811 ( -3.370 6.057 -3.851) 7.930 31.080 ( -8.093 9.756 -4.284) 13.380 33.999 ( 15.602 -12.786 5.890) 21.014 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( -0.000 -0.335 -2.982) 3.001 3.420 ( 0.000 0.324 0.339) 0.469 3.708 ( -0.000 -12.849 -7.734) 14.997 4.084 ( 0.000 -7.444 2.821) 7.960 4.508 ( 0.000 4.615 3.543) 5.819 4.686 ( -0.000 -3.302 -4.319) 5.437 5.155 ( -0.000 2.612 -2.569) 3.664 5.572 ( -0.000 -3.130 -2.433) 3.964 5.667 ( -0.000 -0.821 -4.021) 4.104 5.759 ( 0.000 4.138 1.538) 4.414 6.237 ( 0.000 -1.651 1.009) 1.935 6.834 ( 0.000 2.059 -0.270) 2.076 8.264 ( 0.000 -0.635 0.329) 0.715 8.765 ( -0.000 -3.526 -0.934) 3.648 8.839 ( -0.000 0.197 -0.254) 0.321 9.228 ( 0.000 5.177 4.579) 6.912 9.823 ( 0.000 3.721 3.236) 4.931 9.949 ( -0.000 -5.411 -4.991) 7.362 10.063 ( 0.000 3.018 3.697) 4.773 11.186 ( 0.000 1.931 3.240) 3.772 14.149 ( -0.000 -0.208 -2.644) 2.653 14.910 ( 0.000 1.014 1.921) 2.172 15.031 ( 0.000 -0.028 0.307) 0.308 15.642 ( 0.000 -6.950 1.086) 7.034 16.162 ( 0.000 3.385 0.055) 3.386 16.297 ( -0.000 0.110 -0.663) 0.672 18.974 ( 0.000 2.064 0.384) 2.099 19.612 ( 0.000 0.146 0.046) 0.153 28.548 ( 0.000 1.163 1.319) 1.759 28.698 ( -0.000 1.367 -0.670) 1.522 29.221 ( 0.000 -0.567 1.791) 1.878 29.640 ( 0.000 -6.073 2.076) 6.418 29.667 ( -0.000 0.778 -2.181) 2.315 29.735 ( -0.000 3.019 -3.359) 4.516 31.024 ( 0.000 -3.463 0.820) 3.558 33.955 ( 0.000 4.795 1.708) 5.090 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( 23.616 -0.948 -8.570) 25.141 3.252 ( 1.021 -25.739 -10.848) 27.950 3.523 ( 6.289 -2.342 1.641) 6.909 3.868 ( 2.076 -11.564 3.090) 12.148 4.617 ( 4.084 -6.247 -10.673) 13.024 4.636 ( -0.226 5.129 6.819) 8.535 5.232 ( -0.739 3.499 -8.829) 9.525 5.509 ( 4.597 -4.420 -9.053) 11.074 5.600 ( -0.705 -4.807 -8.166) 9.502 5.839 ( -6.415 8.896 3.953) 11.658 6.207 ( 2.155 -3.201 3.452) 5.177 6.885 ( -1.281 3.233 -0.844) 3.578 8.295 ( 2.447 1.048 1.192) 2.917 8.532 ( -9.570 -0.163 0.806) 9.606 8.934 ( 3.526 -1.253 -1.449) 4.013 9.367 ( 1.158 4.326 10.272) 11.205 9.816 ( 0.621 -2.794 -2.426) 3.752 9.952 ( -1.765 3.921 2.671) 5.062 10.097 ( 0.253 0.609 3.762) 3.820 11.211 ( -3.833 4.376 7.965) 9.864 14.174 ( 2.129 -0.530 -6.124) 6.505 14.918 ( -2.393 2.315 3.732) 5.001 15.054 ( 1.954 -0.197 1.830) 2.685 15.434 ( 1.342 -9.748 1.365) 9.934 16.222 ( -1.109 2.170 1.593) 2.912 16.338 ( 2.313 0.127 -2.641) 3.513 19.040 ( -0.521 3.518 1.991) 4.076 19.563 ( -5.226 2.210 -0.665) 5.713 28.567 ( -3.112 4.860 2.342) 6.228 28.649 ( -7.034 2.535 -0.157) 7.478 29.297 ( 6.999 -0.278 2.770) 7.533 29.466 ( -1.091 -7.172 1.753) 7.464 29.702 ( 0.589 0.385 -3.690) 3.756 29.823 ( 4.138 -1.010 -5.527) 6.977 31.008 ( 9.894 -9.197 2.018) 13.658 34.010 ( -10.740 11.645 4.516) 16.473 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( -0.409 24.086 3.114) 24.290 3.457 ( -0.710 3.394 0.588) 3.517 3.788 ( -12.902 6.821 6.113) 15.823 4.074 ( -6.570 -0.919 -2.983) 7.274 4.530 ( 3.914 2.009 -3.174) 5.425 4.714 ( -2.528 2.480 3.954) 5.308 5.160 ( 2.359 0.210 2.445) 3.404 5.589 ( -0.920 1.010 1.697) 2.178 5.654 ( -0.815 -1.861 2.683) 3.365 5.692 ( 2.871 -5.127 -0.076) 5.876 6.268 ( -2.035 3.121 -1.308) 3.949 6.824 ( 2.031 -0.969 0.450) 2.294 8.299 ( -0.860 3.074 -0.297) 3.206 8.561 ( -1.389 -10.028 0.152) 10.125 8.979 ( -2.720 4.594 1.796) 5.633 9.235 ( 6.192 0.390 -4.492) 7.659 9.789 ( 2.431 -1.220 -2.463) 3.670 9.961 ( -1.868 -4.428 1.703) 5.099 10.088 ( 0.201 6.050 -1.239) 6.179 11.136 ( 2.216 -4.704 -3.181) 6.095 14.191 ( -0.696 3.919 2.586) 4.747 14.878 ( 1.160 -2.956 -1.652) 3.579 15.056 ( -0.048 2.345 -0.614) 2.424 15.599 ( -4.869 -3.792 -0.254) 6.176 16.178 ( 1.564 1.742 -1.433) 2.745 16.331 ( 0.312 2.630 1.215) 2.914 18.977 ( 1.881 0.368 -0.312) 1.942 19.536 ( 0.544 -6.816 0.101) 6.839 28.500 ( 1.549 -3.999 -1.009) 4.405 28.608 ( 1.161 -6.999 0.275) 7.100 29.302 ( -0.174 6.097 -1.075) 6.193 29.567 ( -2.235 -2.920 -0.211) 3.683 29.709 ( -0.901 1.817 0.622) 2.121 29.825 ( 0.470 5.869 2.474) 6.386 31.166 ( -4.581 13.518 -1.097) 14.315 33.816 ( 5.502 -12.974 -1.339) 14.156 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( -13.726 13.726 12.890) 23.301 3.363 ( -15.654 15.654 4.356) 22.563 3.629 ( -4.700 4.700 -5.031) 8.336 3.967 ( -6.690 6.690 -0.933) 9.507 4.620 ( 1.455 -1.455 -4.772) 5.196 4.713 ( -4.395 4.395 7.557) 9.784 5.205 ( 2.145 -2.145 6.768) 7.416 5.582 ( -0.488 0.488 -2.804) 2.887 5.615 ( -2.736 2.736 11.574) 12.204 5.666 ( 8.449 -8.449 -1.376) 12.028 6.278 ( -4.484 4.484 -3.396) 7.193 6.845 ( 2.547 -2.547 1.239) 3.809 8.351 ( -1.900 1.900 -0.978) 2.859 8.399 ( 1.744 -1.744 0.268) 2.481 8.977 ( -1.277 1.277 1.782) 2.537 9.345 ( 3.902 -3.902 -5.997) 8.150 9.831 ( 0.471 -0.471 -2.164) 2.264 9.857 ( 4.972 -4.972 -2.678) 7.524 10.161 ( -5.062 5.062 0.711) 7.194 11.105 ( 5.866 -5.866 -6.585) 10.592 14.237 ( -3.588 3.588 5.240) 7.294 14.854 ( 3.477 -3.477 -3.043) 5.782 15.097 ( -1.880 1.880 -2.067) 3.367 15.469 ( -1.813 1.813 0.707) 2.659 16.216 ( -0.542 0.542 -3.987) 4.060 16.374 ( -0.970 0.970 2.828) 3.143 19.021 ( 1.335 -1.335 -1.008) 2.140 19.441 ( 5.494 -5.494 0.802) 7.811 28.485 ( 4.522 -4.522 -2.215) 6.768 28.520 ( 4.360 -4.360 0.747) 6.212 29.409 ( -1.929 1.929 -0.003) 2.727 29.473 ( -2.776 2.776 -2.405) 4.604 29.724 ( -1.657 1.657 1.818) 2.966 29.894 ( -2.159 2.159 4.333) 5.301 31.287 ( -15.426 15.426 -2.690) 21.981 33.719 ( 15.644 -15.644 -2.291) 22.242 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( -0.000 -4.248 -22.519) 22.916 2.909 ( -0.000 -30.471 -18.902) 35.858 3.581 ( 0.000 0.202 9.605) 9.608 3.946 ( 0.000 -10.886 2.526) 11.175 4.350 ( -0.000 -12.909 -9.032) 15.755 4.603 ( -0.000 3.810 -12.653) 13.214 4.928 ( -0.000 -12.343 -30.009) 32.448 5.125 ( -0.000 0.616 -2.430) 2.507 5.481 ( -0.000 -7.898 -4.800) 9.242 6.026 ( 0.000 7.560 6.761) 10.142 6.239 ( 0.000 -1.799 1.725) 2.493 6.856 ( -0.000 3.398 -3.177) 4.652 8.350 ( 0.000 3.936 5.873) 7.070 8.713 ( 0.000 0.617 1.080) 1.244 8.838 ( -0.000 0.273 -0.207) 0.342 9.575 ( 0.000 11.661 6.980) 13.590 9.681 ( -0.000 -6.683 -6.439) 9.280 10.094 ( 0.000 8.293 8.212) 11.671 10.128 ( -0.000 1.236 -1.772) 2.161 11.422 ( 0.000 7.144 7.670) 10.482 14.068 ( -0.000 -1.830 -1.915) 2.648 15.003 ( -0.000 0.370 -3.237) 3.258 15.121 ( 0.000 3.763 12.010) 12.585 15.447 ( -0.000 -12.209 0.409) 12.216 16.279 ( 0.000 3.409 3.374) 4.796 16.320 ( 0.000 -0.697 3.414) 3.485 19.019 ( -0.000 7.331 -5.051) 8.903 19.534 ( -0.000 0.402 -7.963) 7.973 28.657 ( 0.000 4.004 1.541) 4.290 28.728 ( 0.000 3.401 0.259) 3.411 29.210 ( -0.000 1.422 -3.864) 4.117 29.556 ( 0.000 -10.482 6.303) 12.231 29.663 ( 0.000 -1.527 2.749) 3.144 29.725 ( 0.000 -1.181 0.279) 1.214 30.974 ( 0.000 -6.384 4.868) 8.028 34.140 ( -0.000 15.386 -4.618) 16.064 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 12.048 -12.048 -23.081) 28.688 2.360 ( 16.780 -16.780 -20.316) 31.239 3.622 ( 0.672 -0.672 4.813) 4.906 3.802 ( 6.573 -6.573 8.815) 12.810 4.193 ( 8.549 -8.549 -12.663) 17.508 4.652 ( 7.991 -7.991 -43.482) 44.927 4.762 ( -4.827 4.827 -4.879) 8.391 5.196 ( 1.519 -1.519 -4.953) 5.399 5.338 ( 5.851 -5.851 -5.671) 10.032 6.082 ( -5.419 5.419 3.131) 8.279 6.240 ( 2.026 -2.026 3.696) 4.677 6.895 ( -1.992 1.992 -3.281) 4.325 8.436 ( -1.207 1.207 9.279) 9.435 8.641 ( -7.857 7.857 0.527) 11.123 8.892 ( 1.364 -1.364 -0.590) 2.018 9.583 ( 1.184 -1.184 -5.093) 5.362 9.765 ( -2.231 2.231 12.254) 12.654 10.069 ( -3.929 3.929 -2.257) 5.997 10.228 ( 0.156 -0.156 7.906) 7.909 11.498 ( -4.273 4.273 8.993) 10.834 14.071 ( -0.653 0.653 -3.636) 3.751 15.006 ( -0.463 0.463 -1.205) 1.372 15.198 ( -1.021 1.021 12.712) 12.793 15.243 ( 7.447 -7.447 -1.351) 10.618 16.311 ( 0.033 -0.033 4.584) 4.584 16.319 ( 0.565 -0.565 2.054) 2.204 19.129 ( -4.531 4.531 -1.957) 6.700 19.512 ( -2.872 2.872 -9.193) 10.051 28.689 ( -4.049 4.049 -1.476) 5.913 28.758 ( -4.533 4.533 3.358) 7.237 29.283 ( 1.398 -1.398 -4.510) 4.924 29.377 ( 5.444 -5.444 4.715) 9.029 29.652 ( 0.918 -0.918 -0.428) 1.366 29.729 ( 4.125 -4.125 2.156) 6.219 30.914 ( 6.630 -6.630 5.693) 10.969 34.312 ( -12.558 12.558 -1.007) 17.788 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 5.095 25.425 -17.067) 31.043 3.446 ( 15.339 1.297 -8.507) 17.588 3.733 ( 7.312 10.131 5.791) 13.770 4.114 ( 1.245 -0.695 0.259) 1.449 4.517 ( -4.346 1.888 -3.611) 5.958 4.643 ( 9.601 3.068 -2.987) 10.512 5.130 ( 6.190 0.409 -7.482) 9.720 5.236 ( 5.480 3.281 -18.171) 19.261 5.601 ( 3.354 0.476 -4.709) 5.801 5.780 ( -5.384 -8.547 7.128) 12.363 6.308 ( -0.128 3.333 2.370) 4.091 6.782 ( -1.461 -1.299 -3.396) 3.918 8.340 ( 0.054 2.500 3.018) 3.919 8.567 ( 0.907 -9.206 0.623) 9.271 8.935 ( 2.290 3.651 -2.018) 4.758 9.318 ( -9.901 -1.530 2.008) 10.218 9.832 ( -1.358 1.303 -0.817) 2.052 9.877 ( -3.484 -2.630 -3.053) 5.327 10.113 ( -0.561 2.842 0.382) 2.922 11.212 ( -7.620 -4.816 3.963) 9.847 14.192 ( 5.596 3.994 2.618) 7.356 14.944 ( -2.751 -3.396 2.557) 5.063 15.086 ( -2.399 3.893 4.316) 6.288 15.605 ( 4.849 -3.841 0.470) 6.204 16.195 ( -4.604 1.347 0.234) 4.803 16.359 ( 1.497 1.468 3.378) 3.976 18.913 ( -2.394 0.266 -6.343) 6.785 19.449 ( -0.353 -7.007 -8.097) 10.714 28.529 ( -2.921 -4.093 1.641) 5.289 28.611 ( -0.861 -6.047 0.851) 6.167 29.246 ( -1.484 5.429 -5.836) 8.108 29.583 ( 0.569 -4.403 0.908) 4.531 29.779 ( 2.616 3.096 7.190) 8.254 29.888 ( 4.821 7.334 8.484) 12.207 31.199 ( 2.266 12.640 1.846) 12.973 33.735 ( -8.236 -13.467 -9.232) 18.287 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( 5.482 30.921 -10.492) 33.110 3.658 ( 0.357 5.209 5.413) 7.521 3.850 ( -18.539 -4.067 -5.598) 19.788 4.133 ( 4.693 6.828 3.255) 8.902 4.463 ( -7.303 4.067 -8.271) 11.759 4.835 ( 4.970 0.749 3.368) 6.050 5.259 ( 6.152 0.649 6.016) 8.629 5.444 ( 8.350 1.819 -12.813) 15.402 5.495 ( -0.594 -10.912 1.756) 11.068 5.624 ( -0.031 -3.576 -5.017) 6.161 6.331 ( -5.549 5.113 -1.956) 7.795 6.768 ( 3.132 -2.372 -2.882) 4.873 8.396 ( -1.465 3.020 1.168) 3.554 8.445 ( -0.791 -2.154 1.439) 2.708 9.029 ( 0.910 -0.227 -0.503) 1.065 9.166 ( 1.174 -1.627 -1.899) 2.762 9.728 ( -3.059 -1.140 -3.030) 4.454 9.755 ( -0.102 -5.457 -5.002) 7.403 10.303 ( -0.548 10.691 2.411) 10.973 10.949 ( -2.400 -7.984 -1.689) 8.506 14.409 ( 2.635 6.245 7.682) 10.245 14.791 ( -1.564 -5.264 1.524) 5.699 15.152 ( -1.523 5.038 3.582) 6.366 15.523 ( -1.797 -3.675 0.708) 4.151 16.165 ( -1.972 1.718 -2.966) 3.954 16.419 ( 1.870 0.070 1.528) 2.416 18.923 ( 0.605 1.370 -6.201) 6.379 19.283 ( 2.386 -8.686 -7.581) 11.773 28.416 ( 0.432 -3.434 1.323) 3.705 28.490 ( 1.579 -5.140 2.339) 5.864 29.349 ( 0.287 5.167 -5.863) 7.820 29.481 ( -3.050 -2.413 -3.749) 5.402 29.875 ( -0.968 3.711 9.899) 10.616 30.077 ( 2.833 2.042 13.382) 13.830 31.519 ( -10.226 21.982 -3.058) 24.436 33.332 ( 7.356 -20.677 -9.904) 24.078 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( -0.000 -4.068 -29.184) 29.466 1.780 ( -0.000 -32.006 -24.629) 40.386 3.304 ( -0.000 -11.631 -60.011) 61.128 3.670 ( -0.000 -2.188 -3.475) 4.106 3.928 ( -0.000 -10.469 -1.479) 10.573 3.935 ( -0.000 -11.398 1.251) 11.466 4.635 ( -0.000 4.476 -13.309) 14.042 5.142 ( 0.000 -0.688 5.191) 5.236 5.250 ( 0.000 -8.884 3.453) 9.532 6.204 ( -0.000 -0.831 -2.739) 2.862 6.215 ( 0.000 -1.208 2.996) 3.231 6.840 ( -0.000 1.986 -3.762) 4.254 8.653 ( 0.000 9.122 7.441) 11.772 8.813 ( 0.000 2.094 4.454) 4.922 8.843 ( 0.000 0.252 0.040) 0.255 9.455 ( -0.000 -3.366 -4.406) 5.545 9.875 ( -0.000 14.202 -5.278) 15.151 10.063 ( -0.000 0.127 -5.175) 5.176 10.483 ( 0.000 6.794 14.583) 16.088 11.716 ( 0.000 5.011 6.911) 8.536 14.028 ( -0.000 2.183 -1.811) 2.836 14.924 ( -0.000 0.294 -4.589) 4.598 15.127 ( -0.000 -14.626 -0.787) 14.647 15.562 ( 0.000 3.349 18.866) 19.161 16.402 ( 0.000 -0.585 5.354) 5.386 16.412 ( 0.000 -0.261 5.576) 5.582 19.092 ( -0.000 14.072 -8.537) 16.459 19.309 ( -0.000 0.160 -13.449) 13.450 28.701 ( -0.000 2.342 -1.939) 3.040 28.879 ( 0.000 4.742 3.419) 5.846 29.128 ( -0.000 1.207 -6.105) 6.223 29.407 ( 0.000 -19.555 7.003) 20.771 29.715 ( 0.000 -1.392 4.763) 4.962 29.723 ( 0.000 -1.639 3.365) 3.742 30.981 ( 0.000 -4.473 6.765) 8.110 34.395 ( -0.000 22.453 -8.504) 24.009 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 7.691 29.622 -20.708) 36.952 2.562 ( 31.246 8.762 -19.479) 37.849 3.633 ( 15.235 0.892 -22.141) 26.891 3.934 ( 7.981 13.564 -10.225) 18.768 4.202 ( 14.747 1.547 -3.369) 15.205 4.319 ( 11.840 7.342 -7.284) 15.721 4.482 ( -2.954 -4.310 -13.105) 14.108 5.257 ( 1.060 7.004 7.425) 10.262 5.429 ( 6.759 0.394 0.630) 6.799 6.026 ( -3.594 -9.315 2.356) 10.258 6.382 ( 1.518 5.708 7.849) 9.823 6.759 ( -3.488 -2.075 -3.844) 5.590 8.437 ( -7.164 -2.309 -0.124) 7.528 8.635 ( -1.238 -6.904 5.931) 9.185 8.894 ( -0.246 1.793 -0.438) 1.862 9.431 ( -4.596 -5.250 -7.975) 10.597 9.736 ( -3.574 8.412 -4.061) 10.001 9.965 ( 0.543 -6.638 -2.887) 7.259 10.248 ( -12.373 -1.469 0.876) 12.491 11.513 ( -9.148 -4.944 5.762) 11.888 14.113 ( 7.067 3.825 3.609) 8.809 14.951 ( -0.506 2.785 -2.917) 4.065 15.398 ( 2.171 0.240 9.358) 9.610 15.466 ( 2.739 -1.668 7.119) 7.808 16.345 ( -6.438 -0.811 1.570) 6.676 16.417 ( 0.804 -0.912 4.485) 4.647 18.814 ( -7.092 -1.687 -12.629) 14.582 19.225 ( -0.896 -6.157 -13.912) 15.240 28.599 ( -2.369 -3.885 -0.376) 4.566 28.741 ( -4.414 -3.539 5.478) 7.875 29.133 ( -1.362 2.629 -7.313) 7.890 29.608 ( -0.976 -5.298 1.265) 5.534 29.883 ( 8.509 8.312 13.986) 18.360 29.958 ( 10.376 8.450 12.907) 18.592 31.168 ( 5.583 7.796 3.757) 10.298 33.738 ( -19.790 -14.950 -20.047) 31.891 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.770 ( 11.249 30.014 -12.172) 34.286 3.356 ( 17.016 17.261 -13.696) 27.840 3.985 ( 12.915 2.168 -1.061) 13.138 4.011 ( -9.001 -4.919 -5.163) 11.483 4.487 ( -3.946 4.229 -9.331) 10.978 4.618 ( 12.063 4.636 -19.748) 23.600 4.694 ( 15.384 7.162 -4.754) 17.623 5.396 ( -1.406 3.445 5.798) 6.889 5.527 ( 3.598 -1.173 4.133) 5.604 5.729 ( -3.383 -8.641 7.557) 11.967 6.434 ( -4.221 1.669 3.479) 5.719 6.641 ( -0.535 -3.821 -4.785) 6.147 8.338 ( 1.845 -1.282 -4.382) 4.925 8.522 ( -2.313 -1.335 3.076) 4.073 8.932 ( 2.109 1.150 -1.586) 2.879 9.215 ( -5.135 -4.050 -3.653) 7.491 9.672 ( -3.866 -4.203 -5.882) 8.198 9.832 ( -10.787 -3.309 -3.992) 11.969 10.225 ( 7.645 9.234 -0.305) 11.992 11.148 ( -11.277 -8.954 3.602) 14.843 14.420 ( 9.361 7.396 7.831) 14.271 14.964 ( -3.104 -0.683 4.684) 5.661 15.304 ( -3.945 2.712 7.406) 8.819 15.560 ( 2.847 -3.154 3.123) 5.273 16.178 ( -5.745 0.225 -4.567) 7.343 16.386 ( 1.478 -4.308 0.873) 4.637 18.745 ( -0.122 1.153 -10.103) 10.169 19.050 ( -1.125 -7.685 -12.786) 14.960 28.486 ( -1.324 -2.518 2.598) 3.853 28.578 ( -2.403 -4.267 6.264) 7.951 29.186 ( 0.518 3.487 -8.212) 8.937 29.458 ( -3.323 -4.353 -4.329) 6.981 30.149 ( 0.821 8.856 14.665) 17.152 30.316 ( 9.240 2.909 21.882) 23.930 31.527 ( 2.236 17.882 -3.687) 18.394 33.044 ( -9.129 -21.423 -20.086) 30.753 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.483 ( -4.654 4.654 -9.590) 11.632 3.576 ( -1.762 1.762 -8.771) 9.118 3.861 ( -7.781 7.781 -0.238) 11.006 4.109 ( -2.152 2.152 -9.833) 10.293 4.432 ( -3.888 3.888 -6.040) 8.168 4.770 ( 8.196 -8.196 -9.587) 15.042 5.116 ( -0.931 0.931 -10.105) 10.190 5.233 ( 4.947 -4.947 -4.071) 8.094 5.603 ( 1.531 -1.531 12.572) 12.758 5.603 ( 1.459 -1.458 16.134) 16.265 6.375 ( -5.729 5.729 -4.525) 9.279 6.596 ( 4.537 -4.537 -5.868) 8.695 8.412 ( -0.931 0.931 -3.183) 3.444 8.437 ( 0.283 -0.283 -2.717) 2.746 9.027 ( 0.037 -0.037 0.423) 0.426 9.074 ( 2.250 -2.250 0.155) 3.185 9.592 ( -1.339 1.339 -6.287) 6.566 9.617 ( -0.463 0.463 -7.329) 7.358 10.587 ( -5.509 5.509 3.849) 8.690 10.768 ( 3.070 -3.070 -0.468) 4.366 14.745 ( -0.866 0.866 12.779) 12.838 14.766 ( 0.278 -0.278 5.942) 5.955 15.371 ( -3.299 3.299 6.100) 7.680 15.475 ( 0.273 -0.273 -0.756) 0.849 16.147 ( -2.354 2.354 -2.437) 4.126 16.338 ( 4.912 -4.912 -3.694) 7.868 18.790 ( -1.602 1.602 -9.436) 9.704 18.923 ( 4.682 -4.682 -11.610) 13.365 28.449 ( -0.265 0.265 5.063) 5.077 28.500 ( 2.011 -2.011 5.273) 5.991 29.290 ( -1.234 1.234 -7.506) 7.707 29.314 ( -0.037 0.037 -7.353) 7.353 30.256 ( -4.577 4.577 17.826) 18.965 30.442 ( 3.613 -3.613 22.035) 22.620 31.837 ( -18.877 18.877 -10.565) 28.711 32.627 ( 17.443 -17.443 -16.323) 29.579 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -0.000 -0.000 -33.314) 33.314 0.711 ( -0.000 -0.000 -33.314) 33.314 1.650 ( -0.000 -0.000 -77.144) 77.144 3.455 ( -0.000 -0.000 -6.600) 6.600 3.874 ( 0.000 0.000 1.678) 1.678 3.874 ( 0.000 0.000 1.678) 1.678 4.386 ( -0.000 -0.000 -12.346) 12.346 5.310 ( 0.000 0.000 10.595) 10.595 5.310 ( 0.000 0.000 10.595) 10.595 6.090 ( -0.000 -0.000 -7.025) 7.025 6.090 ( -0.000 -0.000 -7.025) 7.025 6.791 ( -0.000 -0.000 -2.501) 2.501 8.847 ( 0.000 0.000 0.146) 0.146 8.847 ( 0.000 0.000 0.146) 0.146 8.988 ( 0.000 0.000 8.294) 8.294 9.360 ( -0.000 -0.000 -1.889) 1.889 9.953 ( -0.000 -0.000 -4.368) 4.368 9.953 ( -0.000 -0.000 -4.368) 4.368 10.975 ( 0.000 0.000 14.997) 14.997 11.884 ( 0.000 0.000 3.767) 3.767 14.052 ( -0.000 -0.000 -1.561) 1.561 14.842 ( -0.000 -0.000 -3.118) 3.118 14.842 ( -0.000 -0.000 -3.118) 3.118 16.000 ( 0.000 0.000 16.456) 16.456 16.498 ( 0.000 0.000 3.852) 3.852 16.498 ( 0.000 0.000 3.852) 3.852 19.007 ( -0.000 -0.000 -12.985) 12.985 19.260 ( -0.000 -0.000 -0.772) 0.772 28.691 ( -0.000 -0.000 -1.452) 1.452 29.030 ( -0.000 -0.000 -4.037) 4.037 29.030 ( -0.000 -0.000 -4.037) 4.037 29.041 ( 0.000 0.000 3.183) 3.183 29.786 ( 0.000 0.000 3.147) 3.147 29.786 ( 0.000 0.000 3.147) 3.147 31.060 ( 0.000 0.000 4.621) 4.621 34.683 ( 0.000 0.000 0.074) 0.074 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 21.108 21.108 -17.746) 34.728 1.514 ( 27.678 27.678 -15.555) 42.120 2.185 ( 21.087 21.087 -55.794) 63.263 3.652 ( 8.732 8.732 -3.846) 12.934 4.039 ( 7.330 7.330 -0.342) 10.372 4.043 ( 7.346 7.346 2.245) 10.629 4.298 ( -4.039 -4.039 -11.534) 12.871 5.380 ( 2.931 2.931 8.667) 9.607 5.444 ( 3.585 3.585 8.585) 9.970 6.023 ( -3.217 -3.217 -6.297) 7.768 6.610 ( 11.891 11.891 30.822) 35.111 6.753 ( -1.940 -1.940 -2.318) 3.592 8.597 ( -11.174 -11.174 -5.440) 16.713 8.798 ( -2.105 -2.105 3.353) 4.484 8.938 ( -2.137 -2.137 3.304) 4.478 9.283 ( -6.064 -6.064 -16.264) 18.387 9.650 ( 1.051 1.051 -13.467) 13.549 9.879 ( -3.492 -3.492 -4.054) 6.389 10.443 ( -10.503 -10.503 -8.898) 17.315 11.771 ( -5.352 -5.352 3.550) 8.360 14.079 ( 5.064 5.064 5.414) 8.978 14.879 ( 1.791 1.791 -2.634) 3.655 15.262 ( 8.409 8.409 5.988) 13.315 15.886 ( -4.890 -4.890 14.126) 15.728 16.459 ( -4.754 -4.754 -2.365) 7.127 16.516 ( 0.251 0.251 4.953) 4.965 18.641 ( -9.216 -9.216 -22.978) 26.417 18.958 ( -2.270 -2.270 -12.643) 13.044 28.638 ( -2.078 -2.078 -0.484) 2.979 28.950 ( -2.527 -2.527 6.337) 7.275 29.019 ( -0.379 -0.379 -4.712) 4.742 29.679 ( -4.464 -4.464 0.449) 6.329 29.932 ( 6.601 6.601 3.930) 10.129 30.130 ( 23.185 23.185 44.374) 55.173 31.144 ( 3.863 3.863 3.513) 6.496 33.605 ( -25.911 -25.911 -44.495) 57.642 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 21.780 21.780 -9.779) 32.317 2.675 ( 26.613 26.613 -8.423) 38.568 3.127 ( 22.372 22.372 -31.424) 44.592 4.029 ( -7.969 -7.969 -8.927) 14.377 4.090 ( 10.477 10.477 -1.515) 14.894 4.403 ( 9.064 9.064 -2.318) 13.027 4.414 ( 7.691 7.691 0.580) 10.892 5.499 ( 1.656 1.656 6.545) 6.951 5.613 ( 4.798 4.798 6.863) 9.651 5.835 ( -4.861 -4.861 -4.045) 7.976 6.621 ( -4.413 -4.413 -2.568) 6.748 6.780 ( -2.955 -2.955 23.921) 24.283 8.223 ( -4.477 -4.477 -10.401) 12.177 8.674 ( -4.173 -4.173 4.788) 7.599 8.872 ( 0.155 0.155 -2.292) 2.302 9.135 ( -1.277 -1.277 -10.633) 10.786 9.679 ( -5.684 -5.684 -3.904) 8.936 9.856 ( 0.468 0.468 -7.040) 7.071 10.096 ( -1.140 -1.140 -2.493) 2.969 11.451 ( -9.715 -9.715 2.926) 14.048 14.402 ( 9.504 9.504 9.064) 16.211 14.989 ( 3.355 3.355 -0.666) 4.791 15.541 ( 5.401 5.401 5.031) 9.146 15.636 ( -6.705 -6.705 10.068) 13.830 16.146 ( -8.123 -8.123 -11.319) 16.127 16.472 ( -2.656 -2.656 4.521) 5.877 18.520 ( 0.553 0.553 -10.312) 10.341 18.833 ( -3.453 -3.453 -11.369) 12.373 28.560 ( -1.222 -1.222 1.804) 2.498 28.810 ( -3.916 -3.916 7.590) 9.396 29.017 ( 0.525 0.525 -6.043) 6.088 29.457 ( -5.644 -5.644 -4.003) 8.930 30.291 ( 9.932 9.932 7.766) 16.050 30.736 ( 8.102 8.102 37.142) 38.869 31.361 ( 6.321 6.321 -1.229) 9.023 32.769 ( -16.581 -16.581 -34.995) 42.125 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.002 ( 16.782 16.782 -10.269) 25.859 3.561 ( -2.427 -2.427 -13.013) 13.458 3.706 ( 9.767 9.767 -1.223) 13.867 3.964 ( 16.033 16.033 -10.352) 24.926 4.247 ( -4.232 -4.232 -6.687) 8.974 4.501 ( -5.334 -5.334 -4.797) 8.940 4.845 ( 12.380 12.380 -0.485) 17.515 5.325 ( -9.567 -9.567 1.790) 13.647 5.851 ( 5.028 5.028 9.903) 12.192 5.852 ( 5.689 5.689 10.929) 13.571 6.409 ( -4.560 -4.560 -6.309) 9.021 6.494 ( -8.241 -8.241 4.317) 12.428 8.232 ( 3.912 3.912 -6.647) 8.648 8.455 ( -5.883 -5.883 -2.078) 8.575 8.991 ( 4.919 4.919 1.907) 7.213 9.121 ( -0.294 -0.294 0.952) 1.039 9.461 ( -3.622 -3.622 -6.875) 8.573 9.539 ( -7.879 -7.879 -9.757) 14.810 10.468 ( 12.174 12.174 0.767) 17.233 10.986 ( -12.202 -12.202 1.982) 17.370 14.812 ( 9.476 9.476 11.093) 17.397 15.092 ( -1.272 -1.272 8.805) 8.986 15.406 ( -1.455 -1.455 -0.416) 2.100 15.563 ( -5.153 -5.153 0.298) 7.293 16.040 ( 4.451 4.451 -6.487) 9.039 16.290 ( -5.860 -5.860 1.232) 8.379 18.583 ( 2.112 2.112 -7.839) 8.389 18.692 ( -3.111 -3.111 -9.268) 10.260 28.557 ( 1.131 1.131 4.794) 5.054 28.652 ( -3.300 -3.300 7.170) 8.555 29.081 ( 2.653 2.653 -7.205) 8.124 29.237 ( -4.697 -4.697 -6.860) 9.549 30.691 ( 8.168 8.168 18.079) 21.454 30.887 ( -0.671 -0.671 29.660) 29.676 31.674 ( 9.014 9.014 -12.864) 18.111 32.142 ( -13.399 -13.399 -25.925) 32.112 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( -0.000 17.395 0.000) 17.395 0.784 ( -0.000 36.908 0.000) 36.908 1.338 ( -0.000 62.544 0.000) 62.544 3.503 ( -0.000 10.769 0.000) 10.769 3.957 ( -0.000 6.309 0.000) 6.309 3.987 ( -0.000 8.720 0.000) 8.720 4.221 ( 0.000 -2.577 -0.000) 2.577 5.474 ( -0.000 0.913 0.000) 0.913 5.502 ( -0.000 4.004 0.000) 4.004 5.966 ( 0.000 -1.488 -0.000) 1.488 6.747 ( 0.000 -1.696 -0.000) 1.696 7.792 ( 0.000 -8.444 -0.000) 8.444 8.007 ( 0.000 -1.235 -0.000) 1.235 8.852 ( -0.000 0.286 0.000) 0.286 8.853 ( -0.000 0.598 0.000) 0.598 9.029 ( 0.000 -4.480 -0.000) 4.480 9.351 ( -0.000 1.022 0.000) 1.022 9.919 ( -0.000 1.358 0.000) 1.358 10.336 ( 0.000 -8.969 -0.000) 8.969 11.866 ( 0.000 -5.540 -0.000) 5.540 14.103 ( -0.000 6.420 0.000) 6.420 14.805 ( 0.000 -0.271 -0.000) 0.271 15.398 ( -0.000 7.186 0.000) 7.186 16.101 ( 0.000 -8.578 -0.000) 8.578 16.476 ( 0.000 -5.708 -0.000) 5.708 16.546 ( -0.000 0.594 0.000) 0.594 18.257 ( -0.000 3.271 0.000) 3.271 18.850 ( 0.000 -0.399 -0.000) 0.399 28.652 ( 0.000 -1.996 -0.000) 1.996 28.974 ( 0.000 -1.125 -0.000) 1.125 29.053 ( 0.000 -2.173 -0.000) 2.173 29.804 ( 0.000 -1.797 -0.000) 1.797 29.837 ( -0.000 1.547 0.000) 1.547 31.109 ( 0.000 -0.127 -0.000) 0.127 31.118 ( -0.000 6.308 0.000) 6.308 32.680 ( 0.000 -4.383 -0.000) 4.383 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 54.596 8.024 0.000) 55.183 1.693 ( 14.865 29.538 0.000) 33.067 2.602 ( 2.687 54.300 0.000) 54.366 3.878 ( 7.630 14.448 0.000) 16.339 4.070 ( -6.088 -5.320 -0.000) 8.085 4.222 ( 5.986 11.271 0.000) 12.762 4.266 ( 6.147 9.515 0.000) 11.328 5.519 ( 4.334 -0.845 0.000) 4.416 5.644 ( 1.115 8.211 0.000) 8.286 5.855 ( -5.682 -3.296 -0.000) 6.569 6.667 ( -2.318 -3.952 -0.000) 4.582 7.438 ( -8.593 -14.847 -0.000) 17.154 7.985 ( -0.098 0.399 0.000) 0.411 8.828 ( -1.144 1.042 -0.000) 1.548 8.856 ( -4.106 -7.331 -0.000) 8.403 8.930 ( 2.722 2.429 0.000) 3.648 9.538 ( 11.771 -1.819 0.000) 11.911 9.843 ( -7.821 1.509 -0.000) 7.966 10.106 ( -0.802 -9.866 -0.000) 9.899 11.641 ( -5.201 -10.418 -0.000) 11.644 14.350 ( 5.866 10.451 0.000) 11.984 14.867 ( 5.713 0.029 0.000) 5.714 15.582 ( -0.934 12.233 0.000) 12.269 15.831 ( -1.555 -14.290 -0.000) 14.374 16.199 ( -10.369 -7.447 -0.000) 12.766 16.570 ( -0.517 -0.737 -0.000) 0.900 18.358 ( 1.656 3.788 0.000) 4.134 18.780 ( -4.293 -1.035 -0.000) 4.416 28.598 ( -0.709 -1.551 -0.000) 1.705 28.944 ( 0.243 -1.441 -0.000) 1.461 28.967 ( -1.998 -3.884 -0.000) 4.368 29.567 ( -9.062 -5.423 -0.000) 10.561 30.103 ( 13.651 4.967 0.000) 14.527 31.200 ( 7.991 -1.399 0.000) 8.113 31.318 ( 1.161 9.821 0.000) 9.889 32.426 ( -11.305 -7.098 -0.000) 13.349 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( 14.757 21.948 0.000) 26.448 2.760 ( 48.964 5.791 0.000) 49.305 3.605 ( -0.308 22.696 0.000) 22.698 3.804 ( -6.956 8.513 0.000) 10.993 4.220 ( 2.153 -1.333 0.000) 2.532 4.444 ( 6.929 -2.606 0.000) 7.403 4.666 ( 5.372 16.586 0.000) 17.435 5.585 ( -10.933 -6.169 -0.000) 12.553 5.695 ( 11.354 4.468 0.000) 12.201 5.884 ( 2.061 12.032 0.000) 12.207 6.470 ( -5.761 -7.167 -0.000) 9.195 6.875 ( -12.427 -16.925 -0.000) 20.997 8.061 ( 2.338 5.102 0.000) 5.612 8.580 ( -6.562 -7.778 -0.000) 10.177 8.901 ( 3.818 4.324 0.000) 5.768 9.064 ( 3.508 4.258 0.000) 5.517 9.496 ( -4.539 -6.461 -0.000) 7.896 9.585 ( -5.910 -12.756 -0.000) 14.059 10.226 ( 10.455 10.009 0.000) 14.474 11.235 ( -9.094 -13.623 -0.000) 16.380 14.734 ( 9.751 9.303 0.000) 13.477 15.051 ( 8.600 3.799 0.000) 9.402 15.475 ( -1.582 -16.113 -0.000) 16.190 15.797 ( -13.041 -6.893 -0.000) 14.751 15.865 ( 1.653 13.676 0.000) 13.775 16.458 ( -6.462 -3.031 -0.000) 7.137 18.461 ( 1.294 3.051 0.000) 3.314 18.658 ( -4.460 -1.375 -0.000) 4.668 28.588 ( 0.917 0.840 0.000) 1.244 28.821 ( -3.218 -4.372 -0.000) 5.429 28.948 ( 1.932 0.184 0.000) 1.941 29.270 ( -7.019 -6.017 -0.000) 9.245 30.569 ( 19.220 5.866 0.000) 20.095 31.303 ( 9.642 -8.902 0.000) 13.123 31.523 ( -2.314 10.366 0.000) 10.621 31.980 ( -18.421 -3.429 -0.000) 18.737 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.209 ( -14.401 -11.067 -0.000) 18.162 3.209 ( 11.067 14.401 0.000) 18.162 3.778 ( -2.942 -33.424 -0.000) 33.553 3.778 ( 33.424 2.942 0.000) 33.553 4.345 ( -16.708 -1.306 -0.000) 16.759 4.345 ( 1.306 16.708 0.000) 16.759 5.153 ( -15.698 -7.336 -0.000) 17.327 5.153 ( 7.336 15.698 0.000) 17.327 6.123 ( -6.902 -10.466 -0.000) 12.537 6.123 ( 10.466 6.902 0.000) 12.537 6.279 ( -11.764 -8.324 -0.000) 14.411 6.279 ( 8.324 11.764 0.000) 14.411 8.285 ( -7.318 -5.868 -0.000) 9.380 8.285 ( 5.868 7.318 0.000) 9.380 9.176 ( -5.990 -9.424 -0.000) 11.167 9.176 ( 9.424 5.990 0.000) 11.167 9.261 ( -5.582 -4.064 -0.000) 6.905 9.261 ( 4.064 5.582 0.000) 6.905 10.725 ( -10.816 -14.145 -0.000) 17.806 10.725 ( 14.145 10.816 0.000) 17.806 15.110 ( -1.562 -11.873 -0.000) 11.975 15.110 ( 11.873 1.562 0.000) 11.975 15.386 ( -9.402 -6.293 -0.000) 11.314 15.386 ( 6.293 9.402 0.000) 11.314 16.192 ( -11.206 -3.224 -0.000) 11.661 16.192 ( 3.224 11.206 0.000) 11.661 18.550 ( -2.888 -0.617 -0.000) 2.953 18.550 ( 0.617 2.888 0.000) 2.953 28.673 ( -2.534 -2.848 -0.000) 3.812 28.673 ( 2.848 2.534 0.000) 3.812 29.049 ( -3.276 -4.198 -0.000) 5.325 29.049 ( 4.198 3.276 0.000) 5.325 31.087 ( 5.526 -17.336 0.000) 18.195 31.087 ( 17.336 -5.526 0.000) 18.195 31.666 ( -11.069 9.928 0.000) 14.869 31.666 ( -9.928 11.069 0.000) 14.869 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 0.000 11.629 22.953) 25.730 1.932 ( 0.000 28.588 28.950) 40.686 2.866 ( 0.000 46.332 28.795) 54.551 3.798 ( 0.000 12.508 -0.143) 12.509 4.155 ( 0.000 13.593 0.689) 13.611 4.194 ( 0.000 9.755 -0.356) 9.762 4.269 ( 0.000 -4.347 10.917) 11.751 5.404 ( -0.000 4.349 -13.983) 14.644 5.462 ( -0.000 0.656 -1.620) 1.748 6.098 ( 0.000 1.070 9.491) 9.551 6.697 ( -0.000 5.623 -36.246) 36.679 6.715 ( 0.000 -3.643 2.244) 4.279 8.424 ( 0.000 -11.744 7.579) 13.977 8.853 ( -0.000 0.431 -0.675) 0.801 8.856 ( -0.000 -6.217 -3.659) 7.214 9.262 ( 0.000 -10.351 24.574) 26.665 9.429 ( 0.000 2.601 4.501) 5.199 9.991 ( 0.000 2.051 2.589) 3.303 10.173 ( 0.000 -17.859 7.099) 19.218 11.662 ( -0.000 -10.256 -3.212) 10.747 14.188 ( -0.000 10.346 -7.198) 12.603 14.830 ( 0.000 -0.524 3.076) 3.120 15.498 ( -0.000 13.831 -5.424) 14.857 15.762 ( -0.000 -10.891 -10.958) 15.450 16.363 ( 0.000 -9.972 2.160) 10.204 16.523 ( -0.000 1.221 -3.817) 4.007 18.527 ( 0.000 -3.692 14.823) 15.276 18.999 ( 0.000 -0.883 13.526) 13.555 28.621 ( 0.000 -2.102 1.295) 2.469 28.908 ( -0.000 -3.963 -6.429) 7.552 28.982 ( 0.000 -2.104 3.877) 4.411 29.743 ( 0.000 -3.395 0.506) 3.433 29.850 ( -0.000 3.056 -3.241) 4.455 30.447 ( -0.000 21.142 -40.787) 45.941 31.175 ( -0.000 3.713 -3.707) 5.247 33.294 ( 0.000 -22.220 40.415) 46.120 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 40.792 10.214 9.422) 43.094 2.598 ( 10.610 22.183 24.392) 34.635 3.776 ( 0.569 36.569 15.093) 39.565 4.030 ( -4.799 -3.492 3.296) 6.789 4.137 ( 4.420 4.936 3.971) 7.725 4.341 ( 3.510 -3.613 2.181) 5.489 4.565 ( 4.260 18.905 0.703) 19.392 5.502 ( 3.468 2.319 -2.164) 4.700 5.534 ( 2.822 2.302 -11.407) 11.974 6.024 ( -9.061 3.440 4.562) 10.712 6.579 ( -3.143 -6.766 -1.005) 7.528 6.713 ( 0.875 -5.926 -19.388) 20.292 8.248 ( -2.841 -0.597 10.736) 11.121 8.657 ( -4.022 -6.088 -2.731) 7.791 8.876 ( 0.707 1.269 0.847) 1.682 9.124 ( -0.113 -1.466 9.605) 9.717 9.555 ( 4.513 -2.456 6.049) 7.937 9.760 ( -3.625 -14.016 5.798) 15.596 10.084 ( 3.466 4.503 0.599) 5.714 11.357 ( -4.824 -13.623 -2.208) 14.619 14.476 ( 4.325 11.496 -8.544) 14.962 14.890 ( 6.219 0.155 1.690) 6.447 15.466 ( -0.592 -14.107 -4.089) 14.700 15.732 ( -3.330 7.538 -8.692) 11.977 16.119 ( -3.723 -5.163 5.114) 8.165 16.523 ( -3.134 0.861 -3.320) 4.646 18.528 ( 0.566 1.882 7.959) 8.198 18.912 ( -5.573 -0.717 12.868) 14.042 28.570 ( -1.396 -0.622 -0.630) 1.653 28.794 ( -2.442 -3.970 -6.428) 7.941 28.966 ( 2.693 -1.704 5.023) 5.949 29.496 ( -8.170 -5.729 4.116) 10.794 30.123 ( 14.048 2.886 -5.677) 15.424 30.808 ( 5.772 6.191 -30.084) 31.252 31.294 ( 3.064 3.603 -5.834) 7.511 32.844 ( -11.987 -7.724 32.662) 35.639 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.847 ( 36.679 9.755 1.975) 38.006 3.233 ( 16.304 9.826 17.726) 26.011 3.651 ( -10.253 -11.709 8.247) 17.613 3.917 ( -3.223 -23.538 6.983) 24.762 4.378 ( 0.284 14.450 2.045) 14.597 4.514 ( 5.197 5.844 8.671) 11.677 5.026 ( 2.431 16.974 -2.570) 17.339 5.437 ( -11.272 -1.462 -3.066) 11.773 5.775 ( 8.812 7.158 -6.434) 13.049 5.991 ( -2.809 4.892 -12.727) 13.921 6.294 ( -4.241 -11.395 -0.806) 12.185 6.565 ( -4.532 -1.548 3.997) 6.238 8.278 ( 0.777 4.500 6.162) 7.669 8.451 ( -4.589 -4.584 1.437) 6.644 8.988 ( 4.148 3.924 -0.340) 5.720 9.134 ( -0.187 0.464 -1.181) 1.283 9.442 ( -2.199 -6.651 9.536) 11.832 9.466 ( -3.181 -5.069 6.682) 8.971 10.412 ( 12.578 7.704 -1.846) 14.865 10.924 ( -8.037 -13.658 -0.091) 15.848 14.779 ( 6.877 4.990 -6.668) 10.801 15.050 ( 2.212 -1.748 -9.246) 9.667 15.238 ( 7.035 -5.072 4.341) 9.698 15.558 ( -6.708 -9.078 -4.652) 12.209 16.164 ( -1.583 9.650 -0.613) 9.798 16.422 ( -7.891 1.418 0.391) 8.027 18.590 ( 0.797 2.001 5.934) 6.313 18.784 ( -5.904 1.208 11.944) 13.378 28.556 ( 0.184 0.436 -4.535) 4.559 28.670 ( -2.944 -1.506 -5.163) 6.131 29.037 ( 5.081 0.785 6.703) 8.448 29.229 ( -4.820 -6.098 6.793) 10.323 30.453 ( 12.532 -0.923 -13.841) 18.695 30.930 ( 6.569 -5.946 -16.265) 18.522 31.406 ( 2.036 1.113 -6.917) 7.296 32.528 ( -14.994 6.227 27.591) 32.013 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 0.000 8.325 22.896) 24.362 3.039 ( 0.000 22.423 24.616) 33.297 3.853 ( -0.000 4.376 -11.107) 11.938 4.060 ( 0.000 10.148 7.334) 12.520 4.386 ( 0.000 0.336 6.076) 6.085 4.550 ( 0.000 17.342 2.188) 17.479 4.551 ( 0.000 9.075 28.744) 30.143 5.238 ( -0.000 4.385 -8.957) 9.972 5.494 ( 0.000 1.348 3.337) 3.599 6.160 ( -0.000 -3.379 -18.360) 18.668 6.266 ( 0.000 1.053 2.239) 2.474 6.708 ( 0.000 -2.726 4.617) 5.361 8.371 ( -0.000 -0.746 -0.694) 1.019 8.708 ( 0.000 -2.406 0.659) 2.495 8.848 ( -0.000 0.645 -0.735) 0.978 9.321 ( 0.000 -10.642 4.807) 11.677 9.647 ( 0.000 4.246 8.844) 9.810 9.902 ( 0.000 -15.449 2.308) 15.620 10.074 ( 0.000 1.063 1.362) 1.728 11.345 ( -0.000 -11.523 -3.658) 12.090 14.255 ( -0.000 10.127 -7.300) 12.484 14.902 ( 0.000 -0.678 4.667) 4.716 15.279 ( -0.000 -8.945 -12.999) 15.779 15.658 ( -0.000 5.648 -1.729) 5.907 16.199 ( -0.000 -5.909 0.354) 5.920 16.450 ( -0.000 1.627 -5.760) 5.985 18.728 ( 0.000 -1.598 10.355) 10.478 19.289 ( 0.000 -0.753 14.299) 14.318 28.604 ( -0.000 -2.294 -0.175) 2.301 28.713 ( -0.000 -1.907 -3.318) 3.827 29.039 ( 0.000 -2.770 6.218) 6.807 29.687 ( 0.000 -4.847 1.913) 5.211 29.830 ( -0.000 4.008 -5.746) 7.006 30.132 ( -0.000 11.765 -24.405) 27.093 31.143 ( -0.000 1.116 -4.269) 4.412 33.563 ( 0.000 -10.872 21.661) 24.236 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 31.135 7.411 14.962) 35.330 3.447 ( 4.261 9.981 19.367) 22.200 3.887 ( -3.567 -14.085 -0.358) 14.534 4.003 ( 4.512 -4.273 -3.488) 7.126 4.302 ( 2.294 -5.171 1.738) 5.918 4.853 ( 0.168 13.476 19.426) 23.643 4.931 ( 2.534 14.042 4.504) 14.963 5.382 ( 1.744 6.265 -8.147) 10.424 5.584 ( 2.528 5.550 0.308) 6.106 5.920 ( -11.686 -1.728 -11.493) 16.482 6.283 ( 0.985 -6.599 -2.366) 7.079 6.701 ( 0.046 2.320 5.832) 6.277 8.377 ( 0.791 -0.582 -0.330) 1.036 8.557 ( -6.850 -1.295 1.719) 7.180 8.943 ( 4.093 2.471 2.044) 5.200 9.161 ( -0.437 -3.653 1.200) 3.870 9.637 ( -0.321 -7.688 6.360) 9.983 9.697 ( -2.544 -0.396 9.813) 10.145 10.164 ( 6.443 2.604 -2.333) 7.330 11.059 ( -4.471 -10.316 0.547) 11.256 14.501 ( 3.287 8.861 -10.406) 14.057 14.900 ( 0.261 -2.528 -0.051) 2.542 15.122 ( 4.003 -5.995 -4.526) 8.512 15.572 ( -2.465 -9.459 -1.438) 9.880 16.189 ( -2.384 5.745 -1.572) 6.415 16.479 ( -0.994 1.980 -3.975) 4.551 18.738 ( 0.532 1.290 8.771) 8.881 19.212 ( -5.984 0.771 14.226) 15.452 28.527 ( -3.074 -0.745 -2.090) 3.792 28.645 ( -3.979 0.156 -2.528) 4.717 29.067 ( 6.454 -1.386 7.282) 9.828 29.467 ( -4.927 -6.986 5.146) 9.978 30.010 ( 6.424 2.160 -9.608) 11.758 30.360 ( 5.625 2.992 -21.760) 22.674 31.204 ( 6.296 -2.682 -4.179) 8.019 33.336 ( -10.796 1.360 21.687) 24.264 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.107 ( 13.796 -13.794 7.513) 20.906 3.110 ( 15.919 -15.920 7.741) 23.807 3.842 ( -2.867 2.867 -4.692) 6.202 3.848 ( 4.750 -4.751 25.452) 26.324 4.353 ( 3.957 -3.957 -9.753) 11.245 4.998 ( -1.867 1.867 18.493) 18.680 5.118 ( -1.454 1.454 -0.215) 2.068 5.503 ( -7.262 7.262 0.097) 10.271 5.725 ( -4.173 4.173 -15.871) 16.933 5.742 ( -4.920 4.920 -6.175) 9.302 6.150 ( 4.722 -4.722 2.551) 7.148 6.739 ( -2.296 2.296 6.182) 6.983 8.375 ( 0.700 -0.700 0.784) 1.263 8.462 ( -1.303 1.303 -0.057) 1.844 9.025 ( 0.753 -0.753 -0.257) 1.096 9.138 ( 0.434 -0.434 2.993) 3.055 9.579 ( -1.399 1.399 8.803) 9.022 9.604 ( -0.939 0.939 9.134) 9.230 10.328 ( 6.543 -6.543 -6.448) 11.279 10.847 ( -0.852 0.852 5.732) 5.857 14.695 ( 1.281 -1.281 -15.488) 15.593 14.784 ( -0.705 0.705 0.141) 1.007 15.240 ( 2.996 -2.996 -7.573) 8.678 15.321 ( 6.474 -6.474 7.144) 11.612 16.237 ( -5.399 5.399 -4.781) 9.009 16.489 ( -2.302 2.302 -1.203) 3.470 18.767 ( -0.066 0.066 8.617) 8.618 19.142 ( -5.182 5.182 13.714) 15.549 28.482 ( -1.849 1.849 -2.556) 3.657 28.599 ( -2.496 2.496 -3.248) 4.797 29.196 ( 3.480 -3.480 8.037) 9.423 29.267 ( 2.615 -2.615 6.979) 7.898 30.109 ( 1.998 -1.998 -13.730) 14.017 30.454 ( 4.278 -4.278 -18.244) 19.221 31.249 ( 6.936 -6.936 -3.161) 10.306 33.228 ( -11.145 11.145 20.968) 26.231 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 0.000 4.738 15.674) 16.374 3.599 ( -0.000 0.237 -14.650) 14.652 3.738 ( 0.000 0.773 6.972) 7.015 4.020 ( 0.000 -9.759 3.179) 10.264 4.374 ( 0.000 -5.986 6.936) 9.162 4.788 ( -0.000 5.500 -5.354) 7.675 5.228 ( -0.000 7.179 -4.497) 8.471 5.379 ( 0.000 8.476 17.810) 19.724 5.645 ( 0.000 2.134 5.984) 6.353 5.837 ( -0.000 -0.359 -8.011) 8.019 6.233 ( -0.000 -3.474 -0.568) 3.520 6.802 ( 0.000 2.413 3.321) 4.105 8.299 ( -0.000 -1.159 -3.220) 3.423 8.759 ( 0.000 -1.828 2.036) 2.736 8.848 ( -0.000 0.701 -0.647) 0.954 9.176 ( 0.000 -2.474 0.663) 2.561 9.750 ( 0.000 -2.434 3.895) 4.593 9.926 ( 0.000 3.554 8.626) 9.330 10.042 ( -0.000 -3.284 -3.334) 4.680 11.132 ( 0.000 -4.556 1.886) 4.931 14.261 ( -0.000 4.799 -7.955) 9.290 14.946 ( -0.000 -3.066 -5.030) 5.891 14.983 ( 0.000 -0.520 3.932) 3.966 15.606 ( 0.000 -9.139 1.823) 9.319 16.183 ( -0.000 4.338 -1.738) 4.673 16.363 ( -0.000 1.256 -5.156) 5.306 18.899 ( 0.000 1.215 6.364) 6.479 19.525 ( 0.000 0.165 8.244) 8.246 28.535 ( -0.000 -0.612 -0.401) 0.732 28.706 ( 0.000 1.660 0.109) 1.664 29.119 ( 0.000 -2.567 6.656) 7.134 29.606 ( 0.000 -7.017 2.084) 7.320 29.776 ( -0.000 3.578 -6.967) 7.833 29.906 ( -0.000 4.934 -13.597) 14.464 31.041 ( -0.000 -3.757 -2.634) 4.588 33.812 ( 0.000 1.596 11.985) 12.091 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.647 ( 25.673 3.496 10.122) 27.817 3.328 ( -1.455 -30.221 4.300) 30.560 3.637 ( 2.279 -0.467 -11.966) 12.190 3.949 ( 5.676 -7.083 -9.523) 13.156 4.325 ( 1.383 -0.768 21.144) 21.203 4.858 ( 1.549 0.012 -12.354) 12.451 5.428 ( 0.727 10.089 -9.009) 13.546 5.521 ( 1.714 1.490 13.125) 13.320 5.666 ( -4.844 -0.220 -4.467) 6.593 5.782 ( -4.992 6.189 1.200) 8.041 6.148 ( 0.940 -5.285 1.947) 5.710 6.865 ( -0.795 3.212 2.951) 4.434 8.315 ( 2.384 0.358 -2.331) 3.353 8.533 ( -8.235 -1.677 -0.772) 8.439 8.963 ( 4.143 -1.322 -1.067) 4.478 9.192 ( 2.468 -0.308 5.859) 6.365 9.769 ( -1.308 5.200 6.814) 8.670 9.887 ( -5.603 -0.348 6.536) 8.616 10.060 ( 6.597 -3.763 -2.851) 8.113 11.047 ( -3.078 0.367 7.621) 8.227 14.359 ( 1.899 1.388 -11.602) 11.838 14.867 ( -2.958 0.515 1.743) 3.472 15.038 ( 4.218 -0.324 -0.804) 4.306 15.372 ( 2.010 -11.646 4.118) 12.515 16.243 ( -3.731 4.632 -3.415) 6.859 16.421 ( 1.824 0.954 -4.819) 5.240 18.938 ( 0.052 1.572 7.288) 7.456 19.488 ( -4.844 2.759 7.782) 9.573 28.530 ( -2.884 3.578 0.811) 4.667 28.651 ( -6.245 1.950 -0.080) 6.543 29.193 ( 8.759 -0.809 6.520) 10.949 29.402 ( -1.323 -9.114 4.505) 10.252 29.845 ( -0.108 1.971 -9.355) 9.561 30.026 ( 4.512 -0.308 -13.147) 13.903 31.016 ( 7.219 -7.040 -3.190) 10.576 33.817 ( -9.003 8.599 13.894) 18.656 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.847 ( -15.724 15.724 18.117) 28.683 3.162 ( -19.607 19.607 12.414) 30.381 3.755 ( -5.428 5.428 -5.022) 9.174 4.078 ( -4.188 4.188 -6.791) 9.011 4.565 ( -8.057 8.057 6.772) 13.255 4.602 ( 1.587 -1.587 5.186) 5.651 5.014 ( -7.762 7.762 25.567) 27.824 5.263 ( -1.640 1.640 4.757) 5.292 5.542 ( -2.971 2.971 5.449) 6.881 5.754 ( 9.665 -9.665 -5.602) 14.771 6.350 ( -3.166 3.166 -3.628) 5.762 6.788 ( 2.901 -2.901 3.922) 5.676 8.396 ( 2.648 -2.648 0.688) 3.808 8.424 ( -0.861 0.861 -5.656) 5.786 8.942 ( -0.911 0.911 1.512) 1.987 9.413 ( 6.499 -6.499 0.675) 9.216 9.859 ( 5.484 -5.484 2.308) 8.091 9.893 ( -2.501 2.501 -3.875) 5.246 10.166 ( -0.350 0.350 -0.679) 0.840 11.242 ( 7.792 -7.792 -6.385) 12.736 14.181 ( -5.450 5.450 0.146) 7.709 14.936 ( 3.235 -3.235 -4.198) 6.209 15.186 ( -0.914 0.914 -6.620) 6.745 15.451 ( -1.946 1.946 0.363) 2.776 16.299 ( 0.405 -0.405 -2.980) 3.034 16.341 ( -0.330 0.330 -0.025) 0.467 18.967 ( 2.366 -2.366 6.246) 7.086 19.341 ( 5.068 -5.068 8.490) 11.111 28.513 ( 3.931 -3.931 -0.128) 5.561 28.547 ( 4.879 -4.879 -3.788) 7.871 29.333 ( -1.252 1.252 6.581) 6.815 29.519 ( -0.423 0.423 -1.898) 1.990 29.781 ( -5.207 5.207 -7.866) 10.775 29.920 ( -4.104 4.104 -5.957) 8.317 31.343 ( -13.943 13.943 -2.364) 19.860 33.661 ( 17.801 -17.801 8.150) 26.461 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( -0.000 -0.785 -8.318) 8.355 3.250 ( -0.000 -28.192 -12.487) 30.834 3.437 ( 0.000 1.305 1.136) 1.730 3.854 ( 0.000 -12.747 3.731) 13.282 4.570 ( -0.000 -7.079 -11.830) 13.786 4.637 ( 0.000 6.447 7.515) 9.902 5.242 ( -0.000 5.039 -7.879) 9.352 5.451 ( -0.000 -7.219 -12.704) 14.612 5.610 ( -0.000 -4.729 -8.416) 9.653 5.908 ( 0.000 8.387 4.614) 9.572 6.186 ( 0.000 -2.703 2.750) 3.855 6.899 ( -0.000 3.518 -0.591) 3.567 8.268 ( 0.000 1.526 1.365) 2.047 8.696 ( 0.000 -1.358 0.853) 1.604 8.848 ( -0.000 0.667 -0.721) 0.982 9.344 ( 0.000 3.782 11.956) 12.539 9.815 ( -0.000 -6.777 -6.458) 9.361 9.949 ( 0.000 7.343 6.401) 9.741 10.112 ( 0.000 1.634 3.629) 3.980 11.253 ( 0.000 3.930 8.321) 9.203 14.152 ( -0.000 0.871 -6.267) 6.327 14.945 ( 0.000 2.071 4.700) 5.136 15.030 ( 0.000 -0.063 0.854) 0.856 15.419 ( 0.000 -12.786 2.515) 13.031 16.245 ( -0.000 3.526 -0.540) 3.567 16.301 ( -0.000 0.249 -1.854) 1.871 19.045 ( 0.000 4.132 2.343) 4.750 19.623 ( -0.000 1.119 -0.353) 1.174 28.602 ( 0.000 4.230 2.813) 5.080 28.744 ( -0.000 2.675 -0.935) 2.834 29.202 ( 0.000 -1.136 4.542) 4.682 29.485 ( 0.000 -8.658 2.248) 8.945 29.694 ( -0.000 1.611 -5.645) 5.870 29.768 ( -0.000 0.225 -5.352) 5.357 30.903 ( 0.000 -7.149 1.321) 7.271 34.127 ( 0.000 10.529 5.526) 11.891 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.643 ( 11.032 -11.032 -12.707) 20.122 2.706 ( 13.697 -13.697 -10.418) 21.994 3.513 ( 1.221 -1.221 2.362) 2.926 3.654 ( 6.873 -6.873 2.729) 10.095 4.486 ( 5.418 -5.418 -15.558) 17.343 4.721 ( -2.796 2.796 10.631) 11.342 5.274 ( -1.143 1.143 -16.321) 16.401 5.467 ( 3.316 -3.316 -7.368) 8.734 5.470 ( 3.363 -3.363 -16.733) 17.396 6.000 ( -5.793 5.793 4.208) 9.210 6.154 ( 1.648 -1.648 4.407) 4.985 6.941 ( -1.866 1.866 -0.734) 2.739 8.313 ( 0.048 -0.048 2.163) 2.165 8.611 ( -7.867 7.867 2.309) 11.363 8.912 ( 1.522 -1.522 -1.220) 2.474 9.384 ( 2.190 -2.190 17.005) 17.285 9.730 ( 3.702 -3.702 -6.250) 8.153 10.057 ( -3.871 3.871 3.698) 6.607 10.112 ( -1.062 1.062 5.382) 5.588 11.294 ( -3.099 3.099 10.322) 11.214 14.179 ( -0.914 0.914 -6.991) 7.110 14.963 ( -1.767 1.767 4.417) 5.075 15.045 ( 0.737 -0.737 2.601) 2.802 15.241 ( 7.598 -7.598 2.043) 10.938 16.263 ( -1.844 1.844 -0.569) 2.669 16.330 ( 0.944 -0.944 -2.978) 3.264 19.100 ( -1.908 1.908 4.416) 5.175 19.623 ( -2.983 2.983 -1.139) 4.369 28.687 ( -4.551 4.551 3.311) 7.238 28.708 ( -4.367 4.367 -0.254) 6.181 29.290 ( 3.803 -3.803 3.603) 6.473 29.297 ( 4.714 -4.714 3.937) 7.742 29.716 ( -0.719 0.719 -5.939) 6.026 29.785 ( 2.264 -2.264 -7.247) 7.923 30.836 ( 6.367 -6.367 0.959) 9.055 34.239 ( -8.909 8.909 7.852) 14.845 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.292 ( -1.808 28.854 5.128) 29.362 3.563 ( -1.109 7.173 -0.571) 7.280 3.914 ( -16.622 2.229 0.602) 16.781 4.072 ( -1.176 2.281 0.036) 2.567 4.584 ( 1.459 2.908 -2.478) 4.090 4.770 ( -0.789 2.249 2.910) 3.761 5.153 ( 1.988 -0.951 2.041) 3.004 5.468 ( 5.586 -11.142 -1.586) 12.564 5.636 ( -1.809 0.774 -3.220) 3.773 5.657 ( -0.344 0.072 7.102) 7.111 6.368 ( -3.150 6.324 -1.515) 7.226 6.790 ( 2.080 -2.456 0.811) 3.320 8.377 ( -1.494 3.981 -0.132) 4.254 8.424 ( -1.348 -2.495 0.182) 2.842 9.013 ( -2.247 -0.436 1.780) 2.899 9.220 ( 6.188 -2.447 -2.840) 7.235 9.775 ( 1.414 -1.316 -1.983) 2.768 9.820 ( 1.181 -6.635 -0.993) 6.812 10.263 ( -3.436 9.825 1.409) 10.503 10.998 ( 3.403 -8.251 -2.953) 9.401 14.303 ( -2.134 6.503 2.374) 7.244 14.791 ( 1.979 -5.269 -1.526) 5.832 15.125 ( -0.693 4.057 -0.907) 4.214 15.499 ( -0.835 -5.396 0.796) 5.518 16.235 ( -0.894 3.516 -2.664) 4.500 16.379 ( 0.202 1.539 1.656) 2.269 18.993 ( 0.975 1.234 -0.147) 1.580 19.361 ( 1.955 -8.981 0.275) 9.195 28.411 ( 1.957 -3.909 -0.759) 4.437 28.463 ( 1.341 -6.075 0.286) 6.227 29.417 ( 0.041 4.206 -0.031) 4.206 29.526 ( -1.331 -1.191 -0.640) 1.897 29.764 ( -1.578 3.482 0.194) 3.827 29.914 ( -0.092 2.256 1.879) 2.937 31.566 ( -8.668 23.669 -1.394) 25.245 33.440 ( 8.629 -22.130 -0.475) 23.757 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( -0.000 -2.448 -24.571) 24.692 2.279 ( -0.000 -26.682 -22.388) 34.830 3.609 ( 0.000 2.419 7.536) 7.914 3.739 ( 0.000 -7.930 6.418) 10.202 4.095 ( -0.000 -10.636 -13.227) 16.973 4.557 ( -0.000 -7.143 -46.020) 46.571 4.838 ( -0.000 3.722 -6.327) 7.341 5.146 ( -0.000 1.097 -5.420) 5.530 5.290 ( -0.000 -9.431 -5.908) 11.129 6.152 ( 0.000 4.136 3.696) 5.547 6.207 ( 0.000 -1.103 2.055) 2.332 6.917 ( -0.000 2.093 -3.241) 3.858 8.442 ( 0.000 3.411 9.862) 10.435 8.777 ( 0.000 5.287 0.572) 5.317 8.848 ( -0.000 0.565 -0.543) 0.784 9.561 ( -0.000 -4.396 -5.642) 7.152 9.794 ( 0.000 8.960 16.748) 18.995 10.148 ( -0.000 0.639 -2.252) 2.341 10.185 ( 0.000 0.108 7.788) 7.789 11.543 ( 0.000 4.193 9.442) 10.331 14.088 ( -0.000 3.364 -3.759) 5.045 15.009 ( -0.000 0.194 -2.977) 2.983 15.139 ( 0.000 -6.832 2.601) 7.310 15.225 ( 0.000 -3.116 10.379) 10.837 16.309 ( 0.000 -0.328 2.825) 2.844 16.310 ( 0.000 0.028 3.357) 3.357 19.176 ( 0.000 6.335 -0.208) 6.338 19.551 ( -0.000 1.324 -8.938) 9.035 28.741 ( -0.000 3.912 -1.345) 4.137 28.814 ( 0.000 4.113 2.781) 4.965 29.231 ( -0.000 0.557 -2.096) 2.169 29.344 ( -0.000 -8.974 1.184) 9.052 29.643 ( 0.000 -0.494 0.572) 0.756 29.676 ( -0.000 -2.910 0.019) 2.910 30.840 ( 0.000 -5.500 5.991) 8.132 34.454 ( 0.000 12.813 1.731) 12.929 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.054 ( 7.396 27.635 -14.070) 31.880 3.556 ( 11.644 9.797 -4.983) 16.012 3.924 ( 11.798 6.635 3.369) 13.949 4.085 ( -4.535 -1.983 -0.749) 5.006 4.580 ( -1.869 4.025 -2.256) 4.978 4.714 ( 5.972 3.038 -2.420) 7.124 5.161 ( 5.135 2.246 -5.852) 8.103 5.306 ( 3.905 3.456 -14.451) 15.363 5.549 ( -4.522 -10.286 2.039) 11.420 5.616 ( -0.169 -1.954 -1.397) 2.408 6.394 ( 0.095 5.007 1.122) 5.132 6.738 ( -0.949 -2.985 -3.913) 5.013 8.388 ( 1.625 0.853 -0.416) 1.882 8.451 ( 0.485 -0.431 3.009) 3.078 8.970 ( 2.406 0.271 -2.035) 3.163 9.256 ( -7.600 -4.400 0.012) 8.782 9.774 ( -2.250 -5.794 -3.317) 7.045 9.840 ( -6.059 -1.524 1.939) 6.542 10.239 ( 5.246 8.873 -0.977) 10.354 11.069 ( -8.062 -8.656 3.758) 12.411 14.308 ( 6.213 6.821 2.794) 9.640 14.857 ( -4.023 -4.921 4.700) 7.905 15.181 ( -1.096 4.927 4.290) 6.625 15.508 ( 2.633 -4.999 1.676) 5.893 16.241 ( -4.307 2.972 -1.833) 5.545 16.373 ( 2.248 -0.611 0.633) 2.414 18.925 ( -1.138 1.113 -6.397) 6.592 19.274 ( -1.394 -8.756 -7.878) 11.861 28.441 ( -2.678 -3.660 1.865) 4.904 28.484 ( -1.135 -5.523 2.616) 6.216 29.344 ( 0.172 3.615 -6.326) 7.288 29.518 ( -0.719 -2.191 -1.438) 2.718 29.869 ( 2.210 5.275 10.128) 11.631 29.998 ( 4.032 2.978 9.469) 10.714 31.573 ( 5.682 22.202 -0.784) 22.931 33.349 ( -9.521 -22.503 -9.293) 26.142 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.673 ( -4.279 4.279 -8.306) 10.276 3.713 ( -1.343 1.343 -3.034) 3.579 3.856 ( -11.731 11.731 -0.728) 16.606 4.191 ( 3.059 -3.059 0.985) 4.437 4.573 ( -6.761 6.761 -5.511) 11.037 4.809 ( 3.830 -3.830 1.289) 5.567 5.261 ( 2.101 -2.101 9.042) 9.518 5.284 ( 3.920 -3.920 2.593) 6.120 5.510 ( 1.581 -1.582 -6.488) 6.863 5.520 ( 1.499 -1.499 -14.144) 14.302 6.460 ( -6.378 6.378 -3.422) 9.647 6.693 ( 4.450 -4.450 -3.110) 7.020 8.446 ( -1.739 1.739 -0.291) 2.476 8.454 ( -1.213 1.213 0.773) 1.881 9.023 ( 0.194 -0.194 0.406) 0.490 9.093 ( 3.720 -3.720 -1.616) 5.504 9.685 ( -0.313 0.313 -2.772) 2.807 9.717 ( 0.684 -0.684 -2.611) 2.784 10.515 ( -7.117 7.117 2.859) 10.463 10.783 ( 5.546 -5.546 -1.101) 7.920 14.533 ( -3.560 3.560 7.277) 8.849 14.682 ( 3.399 -3.399 2.134) 5.259 15.252 ( -4.179 4.179 4.370) 7.351 15.439 ( 3.928 -3.928 3.015) 6.321 16.231 ( -4.244 4.244 -4.709) 7.628 16.391 ( 2.599 -2.599 -1.213) 3.871 18.962 ( -2.099 2.099 -6.272) 6.939 19.125 ( 5.479 -5.479 -7.052) 10.477 28.371 ( 0.627 -0.627 2.329) 2.492 28.411 ( 2.383 -2.383 3.099) 4.579 29.422 ( -1.111 1.111 -4.806) 5.056 29.447 ( 0.022 -0.022 -5.038) 5.038 29.952 ( -3.249 3.249 10.603) 11.556 30.073 ( 2.121 -2.121 12.805) 13.151 32.005 ( -21.201 21.201 -5.562) 30.494 32.880 ( 19.503 -19.503 -7.906) 28.692 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( -0.000 -0.000 -30.303) 30.303 1.379 ( -0.000 -0.000 -30.303) 30.303 3.184 ( -0.000 -0.000 -68.654) 68.654 3.656 ( -0.000 -0.000 -12.378) 12.378 3.805 ( 0.000 0.000 5.323) 5.323 3.805 ( 0.000 0.000 5.323) 5.323 4.695 ( -0.000 -0.000 -14.972) 14.972 5.136 ( 0.000 0.000 4.403) 4.403 5.136 ( 0.000 0.000 4.403) 4.403 6.195 ( -0.000 -0.000 -2.507) 2.507 6.195 ( -0.000 -0.000 -2.507) 2.507 6.860 ( -0.000 -0.000 -3.853) 3.853 8.751 ( 0.000 0.000 13.527) 13.527 8.846 ( -0.000 -0.000 -0.160) 0.160 8.846 ( -0.000 -0.000 -0.160) 0.160 9.418 ( -0.000 -0.000 -3.681) 3.681 10.065 ( -0.000 -0.000 -5.564) 5.564 10.065 ( -0.000 -0.000 -5.564) 5.564 10.534 ( 0.000 0.000 26.434) 26.434 11.769 ( 0.000 0.000 7.192) 7.192 14.092 ( -0.000 -0.000 -2.171) 2.171 14.927 ( -0.000 -0.000 -4.576) 4.576 14.927 ( -0.000 -0.000 -4.576) 4.576 15.598 ( 0.000 0.000 19.982) 19.982 16.396 ( 0.000 0.000 5.299) 5.299 16.396 ( 0.000 0.000 5.299) 5.299 19.272 ( 0.000 0.000 0.036) 0.036 19.314 ( -0.000 -0.000 -14.678) 14.678 28.734 ( -0.000 -0.000 -2.619) 2.619 28.955 ( 0.000 0.000 4.603) 4.603 29.141 ( -0.000 -0.000 -6.043) 6.043 29.141 ( -0.000 -0.000 -6.043) 6.043 29.700 ( 0.000 0.000 4.595) 4.595 29.700 ( 0.000 0.000 4.595) 4.595 30.929 ( 0.000 0.000 7.410) 7.410 34.669 ( 0.000 0.000 1.614) 1.614 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 19.267 19.267 -16.611) 31.912 2.898 ( 23.644 23.644 -12.211) 35.597 3.729 ( 8.645 8.645 -13.980) 18.572 4.165 ( -2.694 -2.694 -0.578) 3.853 4.286 ( 14.955 14.955 -23.686) 31.754 4.458 ( 3.538 3.538 -6.330) 8.069 4.487 ( 7.749 7.749 -7.339) 13.190 5.396 ( 3.854 3.854 11.551) 12.772 5.445 ( 2.344 2.344 -1.867) 3.805 5.848 ( -7.537 -7.537 2.542) 10.958 6.456 ( 1.462 1.462 8.040) 8.301 6.697 ( -3.605 -3.605 -4.408) 6.740 8.355 ( -3.682 -3.682 -3.475) 6.260 8.556 ( -1.517 -1.517 6.346) 6.698 8.912 ( 0.366 0.366 -1.555) 1.639 9.326 ( -5.150 -5.150 -6.991) 10.095 9.778 ( -5.508 -5.508 -4.902) 9.204 9.941 ( 3.643 3.643 -0.402) 5.167 10.160 ( -4.543 -4.543 -2.079) 6.752 11.365 ( -9.061 -9.061 5.185) 13.823 14.236 ( 7.760 7.760 5.603) 12.322 14.992 ( 0.470 0.470 0.912) 1.129 15.387 ( -3.102 -3.102 12.105) 12.875 15.468 ( 3.825 3.825 2.044) 5.783 16.304 ( -4.304 -4.304 -3.274) 6.912 16.380 ( -1.333 -1.333 3.556) 4.024 18.770 ( -2.114 -2.114 -11.904) 12.273 19.106 ( -4.372 -4.372 -13.266) 14.636 28.527 ( -2.704 -2.704 1.210) 4.010 28.653 ( -4.345 -4.345 6.548) 8.980 29.172 ( 1.060 1.060 -8.185) 8.322 29.523 ( -3.242 -3.242 -1.724) 4.898 30.096 ( 6.587 6.587 9.869) 13.570 30.097 ( 9.084 9.084 22.928) 26.282 31.374 ( 10.504 10.504 0.364) 14.859 33.361 ( -18.959 -18.959 -21.076) 34.104 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.240 ( 16.491 16.491 -11.743) 26.112 3.743 ( 9.150 9.150 -2.350) 13.152 3.852 ( -3.885 -3.885 -12.584) 13.731 4.060 ( 4.583 4.583 0.422) 6.496 4.573 ( -0.758 -0.758 -17.322) 17.355 4.618 ( 0.062 0.062 -4.942) 4.943 4.917 ( 12.614 12.614 -10.274) 20.586 5.334 ( -7.482 -7.482 -3.558) 11.164 5.544 ( 2.730 2.730 15.892) 16.354 5.625 ( -2.282 -2.282 10.256) 10.752 6.470 ( 0.329 0.329 -1.267) 1.350 6.546 ( -3.178 -3.178 -6.375) 7.800 8.358 ( 2.943 2.943 -4.640) 6.233 8.491 ( -2.387 -2.387 -0.742) 3.456 8.968 ( 2.726 2.726 0.161) 3.859 9.124 ( -4.386 -4.386 -0.888) 6.265 9.604 ( -1.561 -1.561 -5.914) 6.312 9.716 ( -6.632 -6.632 -5.812) 11.034 10.450 ( 11.216 11.216 0.707) 15.878 10.932 ( -11.368 -11.368 3.059) 16.365 14.591 ( 8.502 8.502 8.879) 14.947 14.896 ( -5.470 -5.470 9.057) 11.911 15.369 ( 2.542 2.542 3.734) 5.183 15.503 ( -2.271 -2.271 4.491) 5.522 16.198 ( 0.334 0.334 -7.147) 7.163 16.288 ( -2.862 -2.862 -1.346) 4.266 18.781 ( 2.141 2.141 -10.069) 10.515 18.920 ( -4.216 -4.216 -11.273) 12.753 28.458 ( -0.383 -0.383 4.200) 4.235 28.503 ( -2.521 -2.521 6.438) 7.359 29.248 ( 2.592 2.592 -8.113) 8.902 29.379 ( -3.501 -3.501 -6.120) 7.873 30.313 ( 3.245 3.245 16.828) 17.442 30.335 ( 2.421 2.421 22.389) 22.649 31.911 ( 15.008 15.008 -9.074) 23.082 32.598 ( -17.594 -17.594 -17.416) 30.371 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -0.000 16.591 0.000) 16.591 1.526 ( -0.000 33.943 0.000) 33.943 2.574 ( -0.000 55.096 0.000) 55.096 3.794 ( -0.000 15.578 0.000) 15.578 4.142 ( 0.000 -4.818 -0.000) 4.818 4.151 ( -0.000 12.569 0.000) 12.569 4.202 ( -0.000 9.978 0.000) 9.978 5.474 ( 0.000 -1.320 -0.000) 1.320 5.629 ( -0.000 8.206 0.000) 8.206 5.925 ( 0.000 -2.362 -0.000) 2.362 6.692 ( 0.000 -3.606 -0.000) 3.606 7.536 ( 0.000 -15.877 -0.000) 15.877 7.987 ( 0.000 -0.037 -0.000) 0.037 8.861 ( -0.000 0.626 0.000) 0.626 8.883 ( -0.000 2.425 0.000) 2.425 8.900 ( 0.000 -7.477 -0.000) 7.477 9.378 ( -0.000 1.437 0.000) 1.437 9.963 ( -0.000 2.914 0.000) 2.914 10.082 ( 0.000 -14.713 -0.000) 14.713 11.696 ( 0.000 -10.585 -0.000) 10.585 14.288 ( -0.000 10.876 0.000) 10.876 14.797 ( 0.000 -0.503 -0.000) 0.503 15.607 ( -0.000 12.465 0.000) 12.465 15.845 ( 0.000 -15.324 -0.000) 15.324 16.322 ( 0.000 -8.769 -0.000) 8.769 16.565 ( -0.000 1.199 0.000) 1.199 18.340 ( -0.000 4.370 0.000) 4.370 18.838 ( 0.000 -0.842 -0.000) 0.842 28.606 ( 0.000 -2.045 -0.000) 2.045 28.941 ( 0.000 -2.017 -0.000) 2.017 28.988 ( 0.000 -3.964 -0.000) 3.964 29.733 ( 0.000 -5.225 -0.000) 5.225 29.885 ( -0.000 3.105 0.000) 3.105 31.097 ( 0.000 -1.370 -0.000) 1.370 31.308 ( -0.000 11.524 0.000) 11.524 32.558 ( 0.000 -6.805 -0.000) 6.805 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 48.835 9.344 0.000) 49.720 2.289 ( 9.223 27.087 0.000) 28.614 3.592 ( 0.846 36.626 0.000) 36.636 3.964 ( -6.648 -1.898 -0.000) 6.913 4.137 ( 4.909 8.538 0.000) 9.849 4.320 ( 3.628 -5.437 -0.000) 6.536 4.558 ( 4.483 19.690 0.000) 20.194 5.510 ( 6.120 1.733 0.000) 6.361 5.787 ( -7.715 -3.137 -0.000) 8.328 5.852 ( 1.216 11.408 0.000) 11.473 6.563 ( -3.144 -6.023 -0.000) 6.795 7.078 ( -6.754 -19.032 -0.000) 20.195 8.034 ( 0.554 4.560 0.000) 4.593 8.691 ( -3.842 -8.067 -0.000) 8.935 8.866 ( -0.156 2.354 0.000) 2.359 8.997 ( 2.904 4.138 0.000) 5.055 9.485 ( 5.183 -2.764 0.000) 5.874 9.693 ( -4.971 -13.857 -0.000) 14.722 10.078 ( 3.809 5.534 0.000) 6.719 11.381 ( -4.801 -14.312 -0.000) 15.096 14.582 ( 4.511 10.902 0.000) 11.798 14.872 ( 7.507 1.059 0.000) 7.581 15.492 ( -0.367 -17.174 -0.000) 17.178 15.875 ( -1.610 15.129 0.000) 15.214 16.026 ( -8.153 -9.542 -0.000) 12.551 16.562 ( -3.322 0.201 -0.000) 3.328 18.439 ( 0.745 3.966 0.000) 4.035 18.760 ( -4.643 -0.971 -0.000) 4.744 28.578 ( 0.161 -0.197 -0.000) 0.254 28.875 ( -1.810 -4.688 -0.000) 5.025 28.911 ( 1.517 -1.668 0.000) 2.255 29.441 ( -9.179 -6.926 -0.000) 11.499 30.186 ( 16.575 3.191 0.000) 16.879 31.117 ( 7.330 -6.858 0.000) 10.038 31.566 ( -1.531 13.527 0.000) 13.614 32.299 ( -11.364 -4.457 -0.000) 12.206 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.880 ( 46.522 5.660 0.000) 46.865 2.980 ( 10.113 19.133 0.000) 21.641 3.528 ( -11.794 -8.901 -0.000) 14.776 3.837 ( -2.537 -32.352 -0.000) 32.452 4.336 ( -0.165 20.142 0.000) 20.143 4.464 ( 3.537 3.143 0.000) 4.731 5.054 ( 2.577 19.536 0.000) 19.705 5.478 ( -14.613 -3.665 -0.000) 15.065 5.845 ( 12.937 8.944 0.000) 15.728 6.142 ( 3.432 12.110 0.000) 12.587 6.289 ( -7.076 -10.691 -0.000) 12.821 6.541 ( -10.258 -13.326 -0.000) 16.816 8.195 ( 2.657 7.225 0.000) 7.699 8.431 ( -6.327 -6.066 -0.000) 8.765 8.999 ( 6.186 4.742 0.000) 7.795 9.172 ( 3.743 6.011 0.000) 7.081 9.305 ( -5.470 -12.036 -0.000) 13.220 9.386 ( -4.665 -5.004 -0.000) 6.841 10.432 ( 13.029 9.297 0.000) 16.006 10.926 ( -8.107 -15.619 -0.000) 17.598 14.863 ( 9.226 2.991 0.000) 9.698 15.144 ( -0.607 -14.627 -0.000) 14.640 15.186 ( 10.955 8.988 0.000) 14.171 15.621 ( -10.496 -10.205 -0.000) 14.639 16.164 ( -0.482 14.185 0.000) 14.193 16.420 ( -9.680 -0.456 -0.000) 9.690 18.533 ( 0.531 3.974 0.000) 4.009 18.637 ( -4.901 -0.704 -0.000) 4.951 28.619 ( 1.971 1.955 0.000) 2.776 28.733 ( -2.721 -3.909 -0.000) 4.762 28.960 ( 4.211 1.079 0.000) 4.347 29.141 ( -5.429 -6.509 -0.000) 8.476 30.634 ( 20.739 0.981 0.000) 20.762 31.010 ( 5.133 -17.360 -0.000) 18.103 31.785 ( -4.717 13.943 0.000) 14.719 31.992 ( -15.164 3.111 -0.000) 15.480 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 0.000 12.252 17.836) 21.639 2.490 ( 0.000 24.749 24.807) 35.042 3.773 ( 0.000 38.413 16.274) 41.718 4.024 ( -0.000 8.561 -5.154) 9.992 4.139 ( 0.000 -7.095 10.007) 12.267 4.307 ( 0.000 -3.001 2.278) 3.768 4.517 ( 0.000 20.671 0.980) 20.694 5.456 ( 0.000 0.433 0.920) 1.017 5.505 ( -0.000 5.044 -15.855) 16.638 6.141 ( 0.000 3.110 10.090) 10.559 6.626 ( 0.000 -4.670 2.799) 5.445 6.673 ( -0.000 -6.812 -29.898) 30.664 8.282 ( 0.000 -1.947 10.768) 10.943 8.712 ( -0.000 -7.095 -1.006) 7.166 8.867 ( -0.000 0.946 -0.962) 1.349 9.125 ( 0.000 -3.305 12.499) 12.929 9.478 ( 0.000 1.912 6.545) 6.818 9.810 ( 0.000 -16.459 4.843) 17.157 10.050 ( 0.000 3.606 0.863) 3.708 11.408 ( -0.000 -13.806 -2.183) 13.978 14.432 ( -0.000 12.528 -8.535) 15.159 14.818 ( 0.000 -0.674 3.044) 3.118 15.472 ( -0.000 -14.682 -3.803) 15.167 15.771 ( -0.000 8.651 -8.931) 12.435 16.160 ( 0.000 -6.823 3.011) 7.458 16.554 ( -0.000 1.733 -3.803) 4.180 18.522 ( 0.000 1.877 8.137) 8.351 18.978 ( 0.000 -1.076 13.617) 13.659 28.589 ( 0.000 -0.847 0.977) 1.293 28.821 ( -0.000 -4.087 -5.804) 7.099 28.932 ( 0.000 -2.603 3.703) 4.526 29.627 ( 0.000 -7.715 3.357) 8.414 29.929 ( -0.000 4.389 -3.403) 5.554 30.734 ( -0.000 6.331 -28.975) 29.659 31.268 ( -0.000 6.049 -10.105) 11.778 32.975 ( 0.000 -9.218 33.590) 34.832 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 39.106 8.824 8.877) 41.060 3.015 ( 6.435 17.122 18.183) 25.791 3.822 ( -5.105 -20.667 4.442) 21.746 3.998 ( -4.865 -11.980 8.810) 15.646 4.295 ( 8.352 3.885 -1.616) 9.352 4.418 ( 1.006 18.616 9.990) 21.151 4.989 ( 1.127 20.709 -2.523) 20.893 5.585 ( -2.788 2.613 -10.525) 11.197 5.606 ( 6.238 7.654 -1.467) 9.982 6.105 ( -7.394 3.384 -2.969) 8.657 6.391 ( -4.614 -10.894 -6.296) 13.401 6.601 ( 1.368 -3.134 0.204) 3.426 8.289 ( -1.153 3.337 8.180) 8.910 8.535 ( -3.505 -4.828 0.050) 5.967 8.920 ( 2.341 2.600 0.234) 3.507 9.126 ( 0.794 1.329 1.749) 2.336 9.484 ( -1.594 -10.201 7.182) 12.577 9.513 ( -0.860 -2.206 6.917) 7.311 10.203 ( 6.796 5.718 -1.270) 8.972 11.056 ( -4.370 -14.770 -0.063) 15.403 14.687 ( 1.596 7.536 -6.148) 9.856 14.917 ( 8.244 3.191 -2.094) 9.084 15.168 ( 0.831 -13.375 0.385) 13.406 15.684 ( -4.679 -9.777 -8.166) 13.571 16.204 ( -1.770 10.529 0.414) 10.685 16.550 ( -4.187 1.680 -2.603) 5.208 18.578 ( 0.370 2.609 5.539) 6.133 18.904 ( -4.908 0.189 13.521) 14.385 28.568 ( -1.167 0.373 -1.734) 2.124 28.725 ( -2.063 -2.389 -4.485) 5.485 28.932 ( 4.535 -1.446 5.072) 6.956 29.346 ( -5.915 -8.729 5.829) 12.048 30.181 ( 12.223 2.757 -6.185) 13.974 30.783 ( 5.701 -7.652 -14.242) 17.143 31.416 ( -1.387 7.685 -19.272) 20.794 32.787 ( -9.106 1.699 30.071) 31.465 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.986 ( 17.455 -17.455 3.382) 24.915 3.023 ( 16.466 -16.467 0.411) 23.291 3.381 ( 2.961 -2.961 16.241) 16.772 3.733 ( -5.046 5.046 16.583) 18.053 4.496 ( 0.051 -0.051 -3.721) 3.722 4.586 ( 1.252 -1.252 9.455) 9.619 5.298 ( -6.927 6.927 -8.954) 13.272 5.497 ( -8.220 8.220 0.881) 11.659 5.900 ( -1.571 1.571 -7.831) 8.140 6.059 ( -1.822 1.822 -14.669) 14.893 6.101 ( 2.936 -2.936 1.463) 4.402 6.580 ( -1.768 1.768 8.927) 9.271 8.339 ( -0.644 0.644 1.804) 2.020 8.417 ( -1.985 1.985 3.929) 4.829 9.040 ( 0.379 -0.379 -1.734) 1.815 9.106 ( 1.592 -1.592 0.117) 2.254 9.403 ( -0.210 0.211 7.518) 7.524 9.404 ( -0.951 0.950 8.995) 9.095 10.468 ( 5.398 -5.398 -6.738) 10.183 10.728 ( 1.658 -1.658 5.719) 6.181 14.809 ( 1.842 -1.842 -2.637) 3.706 14.950 ( 3.761 -3.761 -3.936) 6.617 15.239 ( 3.179 -3.179 -3.336) 5.598 15.381 ( 2.617 -2.617 -4.621) 5.920 16.343 ( -6.355 6.355 -4.927) 10.249 16.486 ( -4.696 4.696 1.479) 6.804 18.618 ( -0.650 0.650 4.386) 4.481 18.841 ( -3.975 3.975 13.777) 14.879 28.562 ( -0.402 0.402 -4.899) 4.932 28.670 ( -1.146 1.146 -2.822) 3.254 29.036 ( 3.300 -3.300 6.195) 7.756 29.117 ( 2.135 -2.135 7.081) 7.698 30.397 ( 4.936 -4.936 -13.219) 14.948 30.712 ( 11.270 -11.270 -3.366) 16.289 31.486 ( -4.976 4.976 -21.620) 22.737 32.706 ( -9.387 9.387 28.503) 31.443 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 0.000 7.933 19.649) 21.190 3.405 ( 0.000 11.584 22.300) 25.129 3.921 ( -0.000 2.195 -14.457) 14.623 3.942 ( 0.000 -18.857 3.939) 19.264 4.282 ( 0.000 -6.857 3.307) 7.612 4.858 ( 0.000 14.010 29.049) 32.251 4.899 ( -0.000 15.071 -4.899) 15.847 5.361 ( -0.000 7.777 -8.835) 11.770 5.550 ( 0.000 5.136 2.167) 5.575 6.084 ( -0.000 -3.767 -15.734) 16.179 6.245 ( -0.000 -3.368 -0.045) 3.368 6.696 ( 0.000 1.726 6.726) 6.944 8.365 ( -0.000 -0.844 -1.919) 2.097 8.672 ( 0.000 -1.591 5.857) 6.069 8.867 ( -0.000 1.167 -1.110) 1.611 9.163 ( 0.000 -4.024 1.366) 4.250 9.648 ( 0.000 -7.985 6.118) 10.060 9.713 ( 0.000 2.012 10.963) 11.146 10.100 ( -0.000 1.003 -2.202) 2.420 11.107 ( -0.000 -10.710 0.612) 10.727 14.467 ( -0.000 9.554 -11.127) 14.666 14.888 ( 0.000 -0.688 4.718) 4.768 15.085 ( -0.000 -8.959 -6.736) 11.209 15.600 ( -0.000 -9.939 -2.417) 10.228 16.218 ( -0.000 6.805 -1.262) 6.921 16.486 ( -0.000 1.828 -6.053) 6.323 18.733 ( 0.000 1.326 8.746) 8.846 19.279 ( 0.000 0.056 14.639) 14.639 28.565 ( -0.000 -1.052 -2.006) 2.265 28.701 ( -0.000 0.461 -0.291) 0.545 28.980 ( 0.000 -2.767 6.133) 6.728 29.537 ( 0.000 -9.381 4.605) 10.450 29.921 ( -0.000 4.606 -6.394) 7.880 30.292 ( -0.000 3.217 -22.169) 22.401 31.145 ( -0.000 -0.221 -7.861) 7.864 33.452 ( 0.000 -0.305 22.457) 22.459 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( 30.480 5.629 13.200) 33.689 3.186 ( -2.356 -33.375 7.029) 34.188 3.733 ( 3.076 2.692 21.472) 21.857 3.936 ( -2.309 -1.912 -7.099) 7.706 4.226 ( 6.374 -4.072 -9.812) 12.389 4.999 ( 0.336 0.485 28.190) 28.197 5.135 ( -0.398 6.286 -11.302) 12.939 5.573 ( -0.503 11.374 -4.776) 12.346 5.761 ( 2.479 10.229 -1.710) 10.663 5.891 ( -9.614 -0.805 -12.305) 15.637 6.130 ( -1.443 -7.407 -0.275) 7.552 6.761 ( 0.040 2.754 6.874) 7.405 8.359 ( 0.910 -0.420 -1.176) 1.545 8.535 ( -5.494 -0.677 1.285) 5.683 8.972 ( 4.457 0.571 0.083) 4.494 9.116 ( 0.724 -2.549 1.681) 3.138 9.588 ( -0.434 2.897 9.765) 10.195 9.690 ( -4.457 -0.175 10.783) 11.669 10.169 ( 6.851 -2.609 -6.170) 9.582 10.897 ( -2.595 -4.711 6.659) 8.560 14.640 ( 1.812 3.891 -13.769) 14.422 14.834 ( -2.438 -2.569 0.541) 3.583 15.060 ( 8.994 -0.262 0.776) 9.032 15.326 ( -1.959 -12.551 -2.018) 12.862 16.339 ( -3.969 7.209 -5.012) 9.636 16.520 ( -0.639 1.762 -4.225) 4.622 18.763 ( 0.243 0.833 8.558) 8.602 19.250 ( -4.383 2.803 14.456) 15.363 28.537 ( -2.911 1.911 -1.412) 3.757 28.662 ( -3.536 1.250 -1.193) 3.936 29.044 ( 8.355 -0.880 7.331) 11.150 29.284 ( -1.872 -10.194 6.556) 12.264 30.057 ( 2.957 2.234 -10.092) 10.751 30.332 ( 5.475 -4.978 -14.524) 16.300 31.169 ( 1.487 -0.272 -12.464) 12.556 33.432 ( -7.480 6.585 22.794) 24.877 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 0.000 3.647 12.043) 12.583 3.344 ( -0.000 -30.229 3.617) 30.445 3.601 ( -0.000 0.091 -15.005) 15.005 3.891 ( -0.000 -7.119 -6.600) 9.708 4.310 ( 0.000 -0.239 21.235) 21.236 4.839 ( -0.000 0.031 -13.801) 13.801 5.418 ( -0.000 10.058 -8.332) 13.061 5.501 ( 0.000 1.401 12.105) 12.186 5.704 ( -0.000 3.322 -3.508) 4.831 5.848 ( -0.000 2.550 -0.553) 2.609 6.143 ( 0.000 -4.505 1.021) 4.619 6.872 ( 0.000 3.542 3.339) 4.867 8.287 ( -0.000 0.611 -2.638) 2.708 8.676 ( 0.000 -3.784 1.162) 3.959 8.867 ( -0.000 1.120 -1.143) 1.600 9.164 ( 0.000 -1.480 5.032) 5.245 9.795 ( 0.000 5.894 8.538) 10.375 9.938 ( -0.000 -4.142 -1.153) 4.300 9.987 ( 0.000 0.174 3.964) 3.968 11.081 ( 0.000 -0.513 7.937) 7.954 14.338 ( -0.000 2.723 -11.653) 11.967 14.914 ( -0.000 0.017 -1.106) 1.106 14.973 ( 0.000 -0.432 4.212) 4.234 15.354 ( 0.000 -13.404 2.917) 13.718 16.297 ( -0.000 5.392 -3.886) 6.646 16.388 ( -0.000 1.152 -5.954) 6.065 18.937 ( 0.000 1.853 7.490) 7.716 19.543 ( 0.000 1.723 8.003) 8.186 28.562 ( 0.000 3.339 0.774) 3.428 28.747 ( 0.000 2.053 0.728) 2.178 29.069 ( 0.000 -2.155 7.166) 7.483 29.420 ( 0.000 -10.582 4.238) 11.399 29.850 ( -0.000 3.327 -8.284) 8.927 29.964 ( -0.000 0.664 -13.028) 13.045 30.943 ( -0.000 -4.751 -5.593) 7.339 33.915 ( 0.000 7.120 14.746) 16.375 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.691 ( 11.368 -11.368 7.038) 17.549 2.717 ( 12.282 -12.282 8.136) 19.180 3.631 ( 0.870 -0.870 -12.938) 12.997 3.776 ( 7.169 -7.169 -13.311) 16.733 4.320 ( 0.150 -0.150 25.624) 25.625 4.836 ( 1.450 -1.450 -17.759) 17.877 5.499 ( 1.358 -1.358 10.016) 10.199 5.610 ( -3.464 3.464 -11.076) 12.111 5.651 ( -1.676 1.676 -9.195) 9.496 5.925 ( -5.098 5.098 2.402) 7.599 6.067 ( 1.820 -1.820 3.648) 4.464 6.915 ( -1.527 1.527 3.350) 3.986 8.321 ( 0.472 -0.472 -1.884) 1.999 8.567 ( -5.639 5.639 1.175) 8.061 8.941 ( 1.537 -1.537 -1.509) 2.646 9.128 ( 4.783 -4.783 7.389) 10.017 9.846 ( 0.057 -0.057 -1.815) 1.817 9.916 ( -3.555 3.555 9.411) 10.669 9.987 ( 2.029 -2.029 3.741) 4.714 11.073 ( -1.499 1.499 10.670) 10.878 14.378 ( -0.785 0.785 -12.187) 12.238 14.894 ( -1.759 1.759 2.818) 3.759 15.025 ( 1.712 -1.712 -1.504) 2.851 15.156 ( 7.467 -7.467 5.590) 11.948 16.332 ( -3.700 3.700 -5.461) 7.563 16.427 ( 0.473 -0.473 -5.779) 5.818 18.960 ( -0.525 0.525 8.517) 8.549 19.554 ( -2.986 2.986 7.651) 8.739 28.629 ( -4.619 4.619 2.071) 6.853 28.701 ( -3.562 3.562 0.682) 5.083 29.170 ( 5.037 -5.037 7.216) 10.139 29.201 ( 5.771 -5.771 5.169) 9.661 29.885 ( -1.665 1.665 -9.583) 9.868 29.987 ( 2.683 -2.683 -11.172) 11.799 30.902 ( 3.536 -3.536 -7.877) 9.330 33.987 ( -6.634 6.634 16.202) 18.722 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( -0.000 -0.657 -11.922) 11.940 2.667 ( -0.000 -24.143 -12.688) 27.274 3.472 ( 0.000 1.826 2.393) 3.010 3.606 ( 0.000 -9.811 3.225) 10.328 4.424 ( -0.000 -6.024 -17.617) 18.618 4.750 ( 0.000 4.061 12.347) 12.997 5.328 ( -0.000 -3.504 -20.934) 21.226 5.339 ( -0.000 3.713 -12.032) 12.592 5.482 ( -0.000 -6.905 -12.805) 14.548 6.061 ( 0.000 5.608 4.724) 7.333 6.139 ( 0.000 -1.581 3.889) 4.198 6.960 ( -0.000 2.108 -0.612) 2.195 8.308 ( 0.000 1.393 2.603) 2.952 8.754 ( 0.000 6.880 2.268) 7.244 8.865 ( -0.000 0.836 -1.074) 1.361 9.342 ( 0.000 -3.908 20.413) 20.784 9.690 ( -0.000 -4.714 -6.696) 8.189 10.087 ( 0.000 5.086 5.028) 7.152 10.135 ( 0.000 0.652 3.718) 3.774 11.328 ( 0.000 2.846 10.995) 11.357 14.194 ( -0.000 2.910 -6.806) 7.403 14.985 ( 0.000 1.517 5.845) 6.039 15.029 ( 0.000 -0.051 1.225) 1.226 15.159 ( 0.000 -10.944 2.355) 11.195 16.295 ( -0.000 1.357 -2.103) 2.503 16.306 ( -0.000 0.200 -2.674) 2.682 19.119 ( 0.000 2.508 5.383) 5.939 19.659 ( -0.000 2.008 -1.056) 2.268 28.719 ( 0.000 6.434 2.650) 6.958 28.795 ( 0.000 2.046 -0.227) 2.059 29.180 ( 0.000 -0.809 5.934) 5.989 29.293 ( 0.000 -9.043 4.096) 9.927 29.725 ( -0.000 1.191 -7.545) 7.638 29.754 ( -0.000 -1.156 -7.246) 7.338 30.767 ( -0.000 -5.097 0.075) 5.098 34.338 ( 0.000 8.333 9.375) 12.543 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.663 ( -7.830 7.830 6.551) 12.866 3.800 ( -2.886 2.886 -3.010) 5.072 3.926 ( -8.762 8.762 -4.593) 13.215 4.131 ( -0.601 0.601 3.574) 3.673 4.645 ( -2.839 2.839 -1.918) 4.450 4.779 ( 1.643 -1.643 1.594) 2.818 5.131 ( 0.649 -0.649 1.209) 1.518 5.251 ( 7.253 -7.253 -1.323) 10.342 5.646 ( -0.521 0.521 -2.257) 2.374 5.662 ( 0.113 -0.113 3.683) 3.687 6.509 ( -5.891 5.891 -1.050) 8.397 6.718 ( 3.890 -3.890 0.827) 5.563 8.433 ( -2.115 2.115 0.727) 3.078 8.449 ( -1.884 1.884 -0.623) 2.736 9.005 ( -0.633 0.633 1.199) 1.496 9.127 ( 5.264 -5.264 -1.355) 7.566 9.716 ( 1.119 -1.119 -0.272) 1.606 9.751 ( 2.147 -2.147 -1.194) 3.262 10.469 ( -8.454 8.454 1.605) 12.063 10.816 ( 7.846 -7.846 -2.049) 11.283 14.441 ( -5.678 5.678 1.620) 8.192 14.673 ( 5.120 -5.120 -1.290) 7.355 15.213 ( -3.734 3.734 -0.809) 5.343 15.391 ( 4.209 -4.209 0.870) 6.015 16.308 ( -2.833 2.833 -2.091) 4.520 16.386 ( 0.676 -0.676 1.549) 1.821 19.031 ( -2.158 2.158 -0.041) 3.052 19.199 ( 5.513 -5.513 0.164) 7.799 28.353 ( 1.453 -1.453 -0.608) 2.143 28.373 ( 2.290 -2.290 0.462) 3.272 29.472 ( -1.244 1.244 0.521) 1.834 29.511 ( 0.411 -0.411 -0.710) 0.918 29.839 ( -2.992 2.992 -0.366) 4.247 29.924 ( 0.787 -0.787 1.069) 1.543 32.073 ( -21.161 21.161 -0.966) 29.942 32.959 ( 20.383 -20.383 0.266) 28.827 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( -0.000 -0.000 -25.271) 25.271 1.965 ( -0.000 -0.000 -25.271) 25.271 3.650 ( 0.000 0.000 8.912) 8.912 3.650 ( 0.000 0.000 8.912) 8.912 3.964 ( -0.000 -0.000 -16.927) 16.927 4.468 ( -0.000 -0.000 -52.743) 52.743 4.914 ( -0.000 -0.000 -3.811) 3.811 5.159 ( -0.000 -0.000 -6.537) 6.537 5.159 ( -0.000 -0.000 -6.537) 6.537 6.195 ( 0.000 0.000 2.197) 2.197 6.195 ( 0.000 0.000 2.197) 2.197 6.939 ( -0.000 -0.000 -3.279) 3.279 8.475 ( 0.000 0.000 11.427) 11.427 8.855 ( -0.000 -0.000 -0.701) 0.701 8.855 ( -0.000 -0.000 -0.701) 0.701 9.512 ( -0.000 -0.000 -5.289) 5.289 9.910 ( 0.000 0.000 32.060) 32.060 10.155 ( -0.000 -0.000 -2.349) 2.349 10.155 ( -0.000 -0.000 -2.349) 2.349 11.588 ( 0.000 0.000 9.954) 9.954 14.145 ( -0.000 -0.000 -3.061) 3.061 15.011 ( -0.000 -0.000 -2.880) 2.880 15.011 ( -0.000 -0.000 -2.880) 2.880 15.225 ( 0.000 0.000 14.785) 14.785 16.306 ( 0.000 0.000 2.612) 2.612 16.306 ( 0.000 0.000 2.612) 2.612 19.244 ( 0.000 0.000 2.869) 2.869 19.572 ( -0.000 -0.000 -9.327) 9.327 28.792 ( -0.000 -0.000 -2.614) 2.614 28.864 ( 0.000 0.000 3.825) 3.825 29.236 ( -0.000 -0.000 -1.357) 1.357 29.236 ( -0.000 -0.000 -1.357) 1.357 29.638 ( -0.000 -0.000 -0.308) 0.308 29.638 ( -0.000 -0.000 -0.308) 0.308 30.778 ( 0.000 0.000 6.197) 6.197 34.600 ( 0.000 0.000 5.346) 5.346 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.478 ( 13.442 13.442 -10.614) 21.772 3.797 ( 5.260 5.260 -2.343) 7.799 4.013 ( 5.311 5.311 3.485) 8.279 4.044 ( -1.354 -1.354 -5.865) 6.169 4.667 ( 2.421 2.421 -0.027) 3.423 4.737 ( -0.364 -0.364 -2.695) 2.744 5.202 ( 1.625 1.625 3.097) 3.857 5.341 ( -7.111 -7.111 5.806) 11.612 5.394 ( 4.996 4.996 -15.244) 16.802 5.574 ( -2.534 -2.534 -6.494) 7.417 6.504 ( 4.062 4.062 -1.306) 5.891 6.661 ( -3.303 -3.303 -4.386) 6.408 8.418 ( 2.591 2.591 -1.301) 3.889 8.478 ( 0.660 0.660 1.664) 1.908 8.979 ( 1.549 1.549 -1.090) 2.447 9.140 ( -5.947 -5.947 -0.254) 8.414 9.693 ( -1.394 -1.394 -2.608) 3.270 9.770 ( -4.408 -4.408 0.037) 6.234 10.447 ( 9.820 9.820 -0.484) 13.896 10.868 ( -9.876 -9.876 2.882) 14.261 14.461 ( 7.233 7.233 3.512) 10.815 14.741 ( -5.899 -5.899 5.383) 9.928 15.275 ( 3.137 3.137 4.503) 6.321 15.416 ( -2.952 -2.952 3.106) 5.204 16.304 ( 0.703 0.703 -2.685) 2.863 16.337 ( -0.580 -0.580 -2.831) 2.948 18.962 ( 2.103 2.103 -6.445) 7.098 19.120 ( -5.051 -5.051 -7.160) 10.114 28.391 ( -1.612 -1.612 2.101) 3.100 28.397 ( -1.986 -1.986 3.614) 4.576 29.399 ( 1.883 1.883 -5.931) 6.501 29.479 ( -1.742 -1.742 -3.356) 4.163 29.972 ( 3.187 3.187 12.079) 12.892 30.025 ( 0.700 0.700 10.034) 10.083 32.045 ( 18.998 18.998 -3.795) 27.134 32.868 ( -19.845 -19.845 -8.545) 29.337 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -0.000 15.008 0.000) 15.008 2.189 ( -0.000 29.331 0.000) 29.331 3.582 ( -0.000 38.612 0.000) 38.612 4.039 ( 0.000 -3.006 -0.000) 3.006 4.075 ( -0.000 10.424 0.000) 10.424 4.286 ( 0.000 -5.487 -0.000) 5.487 4.508 ( -0.000 21.546 0.000) 21.546 5.446 ( -0.000 0.472 0.000) 0.472 5.837 ( -0.000 11.419 0.000) 11.419 5.874 ( 0.000 -2.376 -0.000) 2.376 6.597 ( 0.000 -5.373 -0.000) 5.373 7.149 ( 0.000 -20.486 -0.000) 20.486 8.029 ( -0.000 4.352 0.000) 4.352 8.733 ( 0.000 -8.179 -0.000) 8.179 8.879 ( -0.000 1.111 0.000) 1.111 8.958 ( -0.000 4.685 0.000) 4.685 9.405 ( -0.000 0.943 0.000) 0.943 9.755 ( 0.000 -15.860 -0.000) 15.860 10.041 ( -0.000 4.502 0.000) 4.502 11.432 ( 0.000 -14.535 -0.000) 14.535 14.539 ( -0.000 12.732 0.000) 12.732 14.785 ( 0.000 -0.659 -0.000) 0.659 15.495 ( 0.000 -17.387 -0.000) 17.387 15.897 ( -0.000 14.841 0.000) 14.841 16.114 ( 0.000 -11.104 -0.000) 11.104 16.596 ( -0.000 1.720 0.000) 1.720 18.431 ( -0.000 4.349 0.000) 4.349 18.816 ( 0.000 -1.242 -0.000) 1.242 28.577 ( 0.000 -0.605 -0.000) 0.605 28.893 ( 0.000 -2.496 -0.000) 2.496 28.895 ( 0.000 -4.702 -0.000) 4.702 29.582 ( 0.000 -9.179 -0.000) 9.179 29.965 ( -0.000 4.495 0.000) 4.495 31.034 ( 0.000 -5.162 -0.000) 5.162 31.582 ( -0.000 14.359 0.000) 14.359 32.423 ( 0.000 -5.463 -0.000) 5.463 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 43.887 8.874 0.000) 44.775 2.807 ( 6.064 22.237 0.000) 23.049 3.734 ( -7.148 -6.924 -0.000) 9.952 3.880 ( -1.565 -30.961 -0.000) 31.001 4.325 ( 7.178 5.350 0.000) 8.952 4.345 ( -0.626 21.500 0.000) 21.510 5.016 ( 1.165 23.036 0.000) 23.066 5.623 ( 7.853 8.093 0.000) 11.277 5.733 ( -9.075 -1.776 -0.000) 9.247 6.097 ( 1.322 11.463 0.000) 11.539 6.414 ( -4.888 -8.482 -0.000) 9.790 6.691 ( -4.012 -16.351 -0.000) 16.836 8.164 ( 0.673 7.261 0.000) 7.292 8.538 ( -3.669 -6.229 -0.000) 7.229 8.921 ( 1.600 2.854 0.000) 3.272 9.105 ( 2.555 6.145 0.000) 6.655 9.398 ( -2.992 -11.679 -0.000) 12.056 9.436 ( -0.500 -3.508 -0.000) 3.544 10.216 ( 7.004 6.889 0.000) 9.824 11.057 ( -4.328 -16.372 -0.000) 16.935 14.745 ( 1.878 3.532 0.000) 4.000 14.957 ( 10.170 7.924 0.000) 12.892 15.151 ( -0.115 -14.834 -0.000) 14.835 15.798 ( -6.065 -12.126 -0.000) 13.558 16.189 ( -1.363 14.450 0.000) 14.514 16.579 ( -5.293 1.345 -0.000) 5.461 18.525 ( 0.251 4.334 0.000) 4.341 18.739 ( -4.219 -1.031 -0.000) 4.343 28.590 ( 0.819 1.245 0.000) 1.490 28.781 ( -1.775 -4.115 -0.000) 4.481 28.879 ( 3.243 -1.243 0.000) 3.473 29.271 ( -6.566 -9.334 -0.000) 11.412 30.248 ( 15.214 3.010 0.000) 15.508 30.911 ( 3.760 -12.497 -0.000) 13.051 31.861 ( -2.460 14.185 0.000) 14.397 32.253 ( -9.134 -0.040 -0.000) 9.134 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.989 ( -4.377 -43.778 -0.000) 43.996 2.989 ( 43.778 4.377 0.000) 43.996 3.348 ( -9.330 -3.777 -0.000) 10.066 3.348 ( 3.777 9.330 0.000) 10.066 4.527 ( -2.643 -0.667 -0.000) 2.726 4.527 ( 0.667 2.643 0.000) 2.726 5.444 ( -15.916 1.334 -0.000) 15.972 5.444 ( -1.334 15.916 0.000) 15.972 6.031 ( -7.722 -11.828 -0.000) 14.125 6.031 ( 11.828 7.722 0.000) 14.125 6.360 ( -4.587 -1.321 0.000) 4.773 6.360 ( 1.321 4.587 0.000) 4.773 8.340 ( -5.723 -2.156 -0.000) 6.116 8.340 ( 2.156 5.723 0.000) 6.116 9.094 ( -3.991 -7.300 -0.000) 8.320 9.094 ( 7.300 3.991 0.000) 8.320 9.300 ( -5.642 -3.400 -0.000) 6.588 9.300 ( 3.400 5.642 0.000) 6.588 10.604 ( -5.584 -13.148 -0.000) 14.285 10.604 ( 13.148 5.584 0.000) 14.285 14.892 ( 0.985 -7.681 -0.000) 7.744 14.892 ( 7.681 -0.985 0.000) 7.744 15.383 ( -7.919 -11.052 -0.000) 13.596 15.383 ( 11.052 7.919 0.000) 13.596 16.432 ( -10.144 2.175 -0.000) 10.375 16.432 ( -2.174 10.144 0.000) 10.375 18.626 ( -3.250 1.082 0.000) 3.425 18.626 ( -1.082 3.250 0.000) 3.425 28.664 ( -1.186 -1.474 -0.000) 1.892 28.664 ( 1.474 1.186 0.000) 1.892 28.998 ( -1.848 -6.200 -0.000) 6.470 28.998 ( 6.200 1.848 0.000) 6.470 30.634 ( 3.034 -15.117 -0.000) 15.418 30.634 ( 15.117 -3.034 0.000) 15.418 32.070 ( -8.772 7.554 0.000) 11.576 32.070 ( -7.554 8.772 0.000) 11.576 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 0.000 10.852 14.417) 18.045 2.948 ( 0.000 18.645 18.319) 26.139 3.870 ( -0.000 -24.881 2.973) 25.058 4.092 ( 0.000 -8.389 16.483) 18.495 4.159 ( -0.000 4.681 -7.767) 9.069 4.414 ( 0.000 19.787 8.309) 21.460 4.978 ( 0.000 22.499 -2.537) 22.641 5.535 ( 0.000 6.893 -0.070) 6.893 5.606 ( -0.000 4.657 -13.942) 14.699 6.205 ( 0.000 1.802 4.810) 5.136 6.471 ( -0.000 -10.850 -19.368) 22.200 6.544 ( 0.000 -2.210 6.544) 6.907 8.304 ( 0.000 2.701 8.643) 9.055 8.580 ( 0.000 -5.101 1.360) 5.280 8.893 ( -0.000 1.597 -1.284) 2.050 9.114 ( 0.000 1.671 2.893) 3.341 9.505 ( 0.000 0.681 7.999) 8.028 9.512 ( 0.000 -11.342 5.761) 12.721 10.134 ( -0.000 4.178 -1.055) 4.309 11.102 ( -0.000 -15.066 -0.014) 15.066 14.691 ( -0.000 11.890 -9.313) 15.103 14.803 ( 0.000 -0.702 3.029) 3.109 15.162 ( -0.000 -14.032 -0.428) 14.038 15.735 ( -0.000 -10.051 -9.213) 13.635 16.224 ( 0.000 10.487 0.747) 10.513 16.594 ( -0.000 1.963 -3.816) 4.291 18.574 ( 0.000 2.746 5.435) 6.089 18.960 ( 0.000 -0.407 14.119) 14.124 28.586 ( 0.000 0.503 0.076) 0.509 28.748 ( -0.000 -2.674 -3.869) 4.703 28.877 ( 0.000 -2.579 3.509) 4.355 29.426 ( 0.000 -11.250 5.327) 12.448 30.029 ( -0.000 5.099 -3.678) 6.287 30.722 ( -0.000 -6.310 -15.146) 16.408 31.433 ( -0.000 8.941 -21.755) 23.521 32.885 ( 0.000 0.072 30.890) 30.890 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 37.007 6.626 8.280) 38.497 3.089 ( -2.433 -37.554 1.699) 37.671 3.307 ( 3.037 4.329 14.239) 15.189 3.897 ( -8.070 0.196 17.247) 19.042 4.364 ( 9.600 2.474 -3.927) 10.663 4.582 ( -0.732 -2.427 4.746) 5.381 5.376 ( -2.469 14.861 -9.155) 17.628 5.658 ( -4.708 4.833 -4.051) 7.870 5.797 ( 6.691 10.056 -1.181) 12.136 6.146 ( -3.431 -0.216 -7.392) 8.152 6.171 ( -7.845 -8.215 -6.641) 13.158 6.589 ( 1.419 1.016 8.943) 9.112 8.348 ( -0.521 1.855 2.128) 2.871 8.479 ( -3.008 -0.319 3.094) 4.327 8.975 ( 3.498 2.594 -0.560) 4.390 9.118 ( -1.041 -3.520 -1.934) 4.149 9.383 ( 0.065 1.634 9.320) 9.463 9.482 ( -3.001 -1.123 8.176) 8.781 10.290 ( 7.845 1.785 -4.972) 9.458 10.775 ( -2.948 -10.956 4.776) 12.310 14.768 ( 0.389 1.154 -0.343) 1.265 14.918 ( 0.397 -7.567 -1.505) 7.725 15.051 ( 9.996 5.717 -5.190) 12.631 15.446 ( -3.951 -11.697 -7.032) 14.209 16.427 ( -2.288 9.698 -3.078) 10.429 16.588 ( -4.104 1.882 -2.238) 5.039 18.624 ( -0.010 1.533 3.708) 4.012 18.927 ( -3.630 2.006 14.967) 15.531 28.583 ( -1.577 1.084 -2.722) 3.327 28.700 ( -1.329 -0.166 -1.865) 2.296 28.908 ( 6.403 -0.933 4.943) 8.143 29.144 ( -2.461 -10.076 6.272) 12.121 30.239 ( 8.626 2.641 -6.670) 11.219 30.561 ( 3.333 -12.007 -6.661) 14.129 31.574 ( -3.058 6.772 -26.055) 27.094 32.877 ( -6.237 5.825 29.806) 31.004 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 0.000 6.176 17.126) 18.205 3.210 ( 0.000 -32.419 6.962) 33.158 3.705 ( 0.000 1.957 23.888) 23.968 3.949 ( -0.000 0.689 -16.328) 16.342 4.156 ( -0.000 -5.773 -5.039) 7.663 4.997 ( 0.000 -0.019 30.081) 30.081 5.138 ( -0.000 7.690 -14.482) 16.397 5.576 ( -0.000 12.267 -6.811) 14.031 5.721 ( 0.000 10.054 1.214) 10.127 6.014 ( -0.000 -2.601 -12.838) 13.098 6.145 ( -0.000 -5.413 -0.994) 5.503 6.755 ( 0.000 3.096 7.805) 8.397 8.347 ( -0.000 -0.280 -2.319) 2.336 8.623 ( 0.000 -2.460 4.444) 5.080 8.896 ( -0.000 1.638 -1.621) 2.304 9.111 ( 0.000 -2.941 0.626) 3.007 9.597 ( 0.000 2.890 10.130) 10.534 9.738 ( 0.000 0.658 11.815) 11.833 10.092 ( -0.000 -2.279 -6.096) 6.508 10.927 ( 0.000 -6.047 6.719) 9.039 14.626 ( -0.000 5.004 -15.000) 15.813 14.874 ( 0.000 -0.557 4.772) 4.804 14.942 ( -0.000 -3.861 -0.258) 3.870 15.350 ( -0.000 -12.541 -3.661) 13.064 16.384 ( -0.000 7.759 -4.026) 8.742 16.523 ( -0.000 1.612 -6.334) 6.536 18.760 ( 0.000 0.984 8.534) 8.591 19.299 ( 0.000 1.878 14.777) 14.896 28.573 ( -0.000 2.036 -1.665) 2.630 28.721 ( 0.000 1.249 1.366) 1.851 28.928 ( 0.000 -2.206 6.010) 6.402 29.308 ( 0.000 -12.079 6.228) 13.590 30.015 ( -0.000 4.154 -7.069) 8.200 30.273 ( -0.000 -4.174 -15.130) 15.695 31.157 ( -0.000 1.469 -15.503) 15.572 33.513 ( 0.000 5.098 23.531) 24.077 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( 13.160 -13.160 12.101) 22.199 2.482 ( 13.627 -13.627 12.106) 22.759 3.751 ( 0.777 -0.777 25.199) 25.223 3.938 ( -1.291 1.291 -13.695) 13.816 4.109 ( 6.212 -6.212 -15.492) 17.809 4.971 ( 1.408 -1.408 33.279) 33.339 5.220 ( -2.373 2.373 -18.328) 18.633 5.768 ( -4.743 4.743 -0.896) 6.767 5.881 ( -1.459 1.459 -10.102) 10.311 5.956 ( -4.510 4.510 -5.836) 8.645 6.020 ( 0.331 -0.331 -0.937) 1.048 6.797 ( -0.671 0.671 7.875) 7.932 8.357 ( 0.185 -0.185 -1.125) 1.155 8.556 ( -2.907 2.907 0.873) 4.203 8.975 ( 1.169 -1.169 -1.855) 2.485 9.038 ( 3.299 -3.299 2.006) 5.079 9.687 ( -2.913 2.913 11.786) 12.485 9.697 ( -2.550 2.550 11.104) 11.675 10.077 ( 4.997 -4.997 -7.853) 10.565 10.853 ( 0.329 -0.329 10.340) 10.350 14.672 ( -0.554 0.554 -14.460) 14.481 14.826 ( -1.223 1.223 3.333) 3.755 15.040 ( 6.340 -6.340 4.159) 9.884 15.122 ( 2.517 -2.517 -6.947) 7.806 16.463 ( -4.444 4.444 -6.423) 8.986 16.547 ( -0.722 0.722 -5.184) 5.284 18.771 ( -0.039 0.039 8.664) 8.664 19.314 ( -2.814 2.814 14.772) 15.299 28.604 ( -3.964 3.964 0.283) 5.613 28.694 ( -2.002 2.002 -0.240) 2.842 29.009 ( 4.829 -4.829 7.729) 10.314 29.087 ( 5.682 -5.682 5.636) 9.815 30.091 ( -0.650 0.650 -9.656) 9.699 30.212 ( 4.834 -4.834 -9.353) 11.585 31.181 ( -0.945 0.945 -18.981) 19.028 33.564 ( -5.181 5.181 24.120) 25.208 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 0.000 1.959 9.275) 9.480 2.724 ( 0.000 -25.394 6.600) 26.237 3.605 ( -0.000 0.245 -14.231) 14.233 3.708 ( -0.000 -8.491 -12.519) 15.127 4.318 ( 0.000 0.373 26.581) 26.584 4.818 ( -0.000 -1.389 -19.884) 19.932 5.483 ( 0.000 -1.471 11.141) 11.238 5.605 ( -0.000 7.003 -12.402) 14.242 5.709 ( -0.000 -1.829 -12.734) 12.865 5.965 ( 0.000 6.196 4.142) 7.453 6.065 ( 0.000 -2.715 2.678) 3.813 6.930 ( 0.000 1.866 3.693) 4.138 8.311 ( -0.000 0.776 -1.863) 2.018 8.677 ( 0.000 4.735 4.134) 6.286 8.892 ( -0.000 1.125 -1.558) 1.921 9.068 ( 0.000 -7.599 6.006) 9.686 9.837 ( -0.000 -4.266 -7.107) 8.289 9.932 ( 0.000 5.763 9.681) 11.267 9.995 ( 0.000 0.197 9.090) 9.092 11.091 ( 0.000 0.926 11.498) 11.535 14.389 ( -0.000 2.341 -12.070) 12.295 14.932 ( 0.000 1.251 0.046) 1.252 14.966 ( 0.000 -0.245 4.389) 4.395 15.094 ( 0.000 -10.444 2.696) 10.787 16.385 ( -0.000 2.919 -5.876) 6.561 16.408 ( -0.000 0.695 -6.499) 6.536 18.964 ( 0.000 0.728 8.968) 8.997 19.589 ( 0.000 2.235 7.729) 8.046 28.671 ( 0.000 6.803 1.692) 7.011 28.784 ( 0.000 1.363 1.394) 1.950 29.033 ( 0.000 -1.213 7.379) 7.478 29.184 ( 0.000 -11.330 5.978) 12.810 29.908 ( -0.000 2.008 -9.121) 9.339 29.949 ( -0.000 -1.461 -10.618) 10.718 30.867 ( -0.000 -2.349 -10.069) 10.339 34.061 ( 0.000 5.832 17.170) 18.133 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( -0.000 -0.000 -13.174) 13.174 2.389 ( -0.000 -0.000 -13.174) 13.174 3.495 ( 0.000 0.000 3.340) 3.340 3.495 ( 0.000 0.000 3.340) 3.340 4.355 ( -0.000 -0.000 -20.217) 20.217 4.794 ( 0.000 0.000 15.415) 15.415 5.311 ( -0.000 -0.000 -25.703) 25.703 5.380 ( -0.000 -0.000 -13.590) 13.590 5.380 ( -0.000 -0.000 -13.590) 13.590 6.122 ( 0.000 0.000 4.274) 4.274 6.122 ( 0.000 0.000 4.274) 4.274 6.982 ( -0.000 -0.000 -0.555) 0.555 8.319 ( 0.000 0.000 3.184) 3.184 8.875 ( -0.000 -0.000 -1.216) 1.216 8.875 ( -0.000 -0.000 -1.216) 1.216 9.260 ( 0.000 0.000 28.090) 28.090 9.638 ( -0.000 -0.000 -6.655) 6.655 10.142 ( 0.000 0.000 3.812) 3.812 10.142 ( 0.000 0.000 3.812) 3.812 11.359 ( 0.000 0.000 11.786) 11.786 14.236 ( -0.000 -0.000 -6.164) 6.164 15.002 ( 0.000 0.000 6.380) 6.380 15.028 ( 0.000 0.000 1.355) 1.355 15.028 ( 0.000 0.000 1.355) 1.355 16.308 ( -0.000 -0.000 -2.966) 2.966 16.308 ( -0.000 -0.000 -2.966) 2.966 19.145 ( 0.000 0.000 6.711) 6.711 19.685 ( -0.000 -0.000 -1.169) 1.169 28.803 ( 0.000 0.000 1.955) 1.955 28.828 ( -0.000 -0.000 -0.449) 0.449 29.172 ( 0.000 0.000 6.335) 6.335 29.172 ( 0.000 0.000 6.335) 6.335 29.739 ( -0.000 -0.000 -8.132) 8.132 29.739 ( -0.000 -0.000 -8.132) 8.132 30.712 ( -0.000 -0.000 -0.842) 0.842 34.431 ( 0.000 0.000 11.129) 11.129 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -0.000 12.467 0.000) 12.467 2.741 ( -0.000 23.458 0.000) 23.458 3.810 ( 0.000 -6.065 -0.000) 6.065 3.898 ( 0.000 -30.669 -0.000) 30.669 4.240 ( -0.000 5.844 0.000) 5.844 4.354 ( -0.000 21.613 0.000) 21.613 5.005 ( -0.000 24.957 0.000) 24.957 5.537 ( -0.000 7.353 0.000) 7.353 5.831 ( 0.000 -1.619 -0.000) 1.619 6.083 ( -0.000 11.460 0.000) 11.460 6.473 ( 0.000 -6.363 -0.000) 6.363 6.726 ( 0.000 -18.679 -0.000) 18.679 8.158 ( -0.000 7.346 0.000) 7.346 8.577 ( 0.000 -6.304 -0.000) 6.304 8.909 ( -0.000 1.858 0.000) 1.858 9.075 ( -0.000 6.487 0.000) 6.487 9.415 ( -0.000 0.052 0.000) 0.052 9.447 ( 0.000 -13.124 -0.000) 13.124 10.145 ( -0.000 5.328 0.000) 5.328 11.103 ( 0.000 -16.616 -0.000) 16.616 14.770 ( 0.000 -0.699 -0.000) 0.699 14.803 ( -0.000 12.162 0.000) 12.162 15.152 ( 0.000 -14.887 -0.000) 14.887 15.863 ( 0.000 -12.867 -0.000) 12.867 16.205 ( -0.000 14.219 0.000) 14.219 16.635 ( -0.000 1.964 0.000) 1.964 18.523 ( -0.000 4.469 0.000) 4.469 18.787 ( 0.000 -1.416 -0.000) 1.416 28.582 ( -0.000 0.978 0.000) 0.978 28.803 ( 0.000 -3.848 -0.000) 3.848 28.840 ( 0.000 -2.474 -0.000) 2.474 29.359 ( 0.000 -11.915 -0.000) 11.915 30.068 ( -0.000 5.264 0.000) 5.264 30.870 ( 0.000 -10.442 -0.000) 10.442 31.887 ( -0.000 14.328 0.000) 14.328 32.351 ( 0.000 -1.262 -0.000) 1.262 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( 40.381 6.857 0.000) 40.959 3.066 ( -2.553 -41.403 -0.000) 41.482 3.216 ( 4.518 13.629 0.000) 14.358 3.584 ( -8.038 -6.786 -0.000) 10.520 4.417 ( 6.864 3.458 0.000) 7.686 4.572 ( -1.595 0.642 -0.000) 1.719 5.474 ( -2.286 19.520 0.000) 19.653 5.721 ( -8.807 0.656 -0.000) 8.832 5.802 ( 8.924 8.796 0.000) 12.530 6.207 ( -8.520 -10.283 -0.000) 13.354 6.301 ( 1.506 7.327 0.000) 7.480 6.457 ( -0.975 -6.337 -0.000) 6.411 8.311 ( 0.461 6.363 0.000) 6.380 8.444 ( -3.561 -2.702 -0.000) 4.470 8.985 ( 2.943 3.352 0.000) 4.460 9.178 ( -3.446 -8.295 -0.000) 8.982 9.241 ( 2.062 6.499 0.000) 6.819 9.388 ( -2.478 -1.909 -0.000) 3.128 10.350 ( 9.014 5.645 0.000) 10.636 10.718 ( -3.806 -15.465 -0.000) 15.926 14.772 ( 2.537 0.187 0.000) 2.544 14.896 ( -0.045 -9.215 -0.000) 9.215 15.147 ( 9.636 8.792 0.000) 13.044 15.534 ( -5.180 -12.708 -0.000) 13.723 16.460 ( -1.137 11.132 0.000) 11.190 16.612 ( -5.954 1.628 -0.000) 6.173 18.619 ( 0.224 4.526 0.000) 4.531 18.718 ( -3.629 -0.894 -0.000) 3.738 28.626 ( 1.168 2.047 0.000) 2.357 28.710 ( -2.057 -2.572 -0.000) 3.293 28.864 ( 5.472 -0.167 0.000) 5.475 29.063 ( -3.231 -10.111 -0.000) 10.615 30.312 ( 12.125 3.019 0.000) 12.496 30.625 ( 0.352 -14.059 -0.000) 14.063 32.136 ( -2.335 11.689 0.000) 11.920 32.282 ( -7.336 2.317 -0.000) 7.693 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 0.000 8.049 12.285) 14.687 3.112 ( -0.000 -34.098 1.565) 34.134 3.276 ( 0.000 2.777 14.422) 14.687 4.005 ( 0.000 -0.489 22.085) 22.090 4.230 ( -0.000 2.326 -9.666) 9.942 4.591 ( 0.000 -2.195 3.697) 4.300 5.408 ( -0.000 17.217 -9.952) 19.886 5.699 ( 0.000 7.560 0.725) 7.595 5.716 ( -0.000 6.588 -6.768) 9.445 6.183 ( -0.000 -3.219 -3.003) 4.402 6.289 ( -0.000 -5.621 -11.765) 13.039 6.551 ( 0.000 1.917 11.338) 11.499 8.354 ( 0.000 1.810 2.142) 2.804 8.517 ( 0.000 -0.862 4.003) 4.094 8.934 ( -0.000 2.275 -1.834) 2.922 9.129 ( -0.000 -2.287 -2.442) 3.345 9.388 ( 0.000 0.567 9.481) 9.498 9.511 ( 0.000 0.035 8.896) 8.896 10.204 ( -0.000 1.869 -4.290) 4.680 10.808 ( 0.000 -12.196 4.379) 12.958 14.790 ( 0.000 -0.585 3.036) 3.092 14.911 ( -0.000 3.693 -9.477) 10.171 14.919 ( -0.000 -3.696 0.359) 3.713 15.490 ( -0.000 -12.118 -7.880) 14.455 16.451 ( -0.000 9.952 -2.140) 10.180 16.633 ( -0.000 1.739 -3.850) 4.225 18.623 ( 0.000 1.721 3.526) 3.923 18.968 ( 0.000 1.235 15.367) 15.417 28.608 ( -0.000 1.707 -0.964) 1.960 28.715 ( -0.000 -0.571 -1.275) 1.398 28.828 ( 0.000 -2.051 3.337) 3.917 29.176 ( 0.000 -12.186 5.823) 13.505 30.133 ( -0.000 4.659 -4.029) 6.159 30.532 ( -0.000 -10.576 -8.592) 13.626 31.607 ( -0.000 7.213 -27.106) 28.049 32.944 ( 0.000 4.625 30.318) 30.669 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 15.652 -15.652 7.774) 23.461 2.266 ( 16.372 -16.372 7.893) 24.462 3.369 ( -0.488 0.488 8.395) 8.424 3.970 ( -5.541 5.541 20.593) 22.033 4.379 ( 4.156 -4.156 -9.227) 10.939 4.440 ( 4.896 -4.896 4.943) 8.507 5.582 ( -6.053 6.053 -14.792) 17.091 5.762 ( -3.830 3.830 0.278) 5.423 5.940 ( 3.186 -3.186 -0.744) 4.567 6.067 ( -5.832 5.832 -2.731) 8.688 6.183 ( -2.223 2.223 -10.032) 10.513 6.597 ( 0.917 -0.917 10.795) 10.872 8.373 ( -0.813 0.813 -0.917) 1.471 8.503 ( -1.818 1.818 4.026) 4.777 9.021 ( 0.532 -0.532 -2.410) 2.525 9.031 ( 1.328 -1.328 -1.104) 2.179 9.459 ( -2.021 2.021 9.097) 9.536 9.473 ( -1.716 1.716 9.333) 9.643 10.253 ( 4.371 -4.371 -8.849) 10.794 10.643 ( 2.071 -2.071 9.788) 10.217 14.772 ( 0.100 -0.100 1.504) 1.511 14.815 ( 2.103 -2.103 1.488) 3.325 15.118 ( 2.550 -2.550 -11.143) 11.712 15.266 ( 2.524 -2.524 -5.471) 6.532 16.580 ( -4.329 4.329 -4.468) 7.580 16.628 ( -2.199 2.199 -2.378) 3.915 18.642 ( -0.367 0.367 2.533) 2.585 18.977 ( -2.293 2.293 16.144) 16.466 28.619 ( -2.424 2.424 -1.748) 3.848 28.708 ( -0.627 0.627 -0.388) 0.968 28.873 ( 3.820 -3.820 4.276) 6.889 28.969 ( 4.650 -4.650 5.418) 8.521 30.269 ( 1.462 -1.462 -6.932) 7.234 30.351 ( 5.424 -5.424 -3.734) 8.531 31.685 ( -3.667 3.667 -28.475) 28.943 32.992 ( -4.457 4.457 30.188) 30.839 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 0.000 3.379 15.567) 15.930 2.507 ( 0.000 -29.583 11.732) 31.824 3.738 ( 0.000 0.546 24.774) 24.780 3.957 ( -0.000 0.129 -17.216) 17.217 4.029 ( -0.000 -5.856 -14.196) 15.356 4.958 ( 0.000 -1.909 34.290) 34.343 5.244 ( -0.000 3.070 -20.600) 20.828 5.805 ( -0.000 7.643 -5.413) 9.366 5.866 ( 0.000 1.925 2.470) 3.132 6.010 ( -0.000 3.059 -12.010) 12.394 6.058 ( -0.000 -1.856 -2.837) 3.390 6.801 ( 0.000 1.072 8.741) 8.806 8.352 ( -0.000 0.340 -1.715) 1.748 8.607 ( 0.000 1.338 3.086) 3.363 8.931 ( -0.000 1.506 -2.163) 2.636 9.019 ( -0.000 -5.139 -0.087) 5.140 9.700 ( 0.000 5.023 11.955) 12.967 9.749 ( 0.000 0.538 12.066) 12.078 10.015 ( -0.000 -4.221 -8.181) 9.206 10.854 ( 0.000 -1.481 11.129) 11.227 14.685 ( -0.000 1.967 -14.741) 14.872 14.865 ( 0.000 -0.312 4.815) 4.825 14.910 ( 0.000 -1.291 1.933) 2.324 15.124 ( -0.000 -7.666 -5.822) 9.626 16.514 ( -0.000 4.391 -5.919) 7.370 16.551 ( -0.000 0.952 -6.539) 6.608 18.771 ( 0.000 0.115 8.697) 8.697 19.346 ( 0.000 2.189 14.951) 15.110 28.653 ( 0.000 5.552 0.030) 5.552 28.745 ( 0.000 0.926 2.037) 2.237 28.891 ( 0.000 -1.218 5.913) 6.037 29.056 ( 0.000 -11.570 6.065) 13.063 30.086 ( -0.000 2.494 -7.614) 8.012 30.168 ( -0.000 -4.750 -9.649) 10.755 31.193 ( -0.000 1.547 -20.946) 21.003 33.622 ( 0.000 4.410 24.697) 25.088 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( 0.000 0.000 8.216) 8.216 2.432 ( 0.000 0.000 8.216) 8.216 3.609 ( -0.000 -0.000 -13.657) 13.657 3.609 ( -0.000 -0.000 -13.657) 13.657 4.321 ( 0.000 0.000 27.698) 27.698 4.801 ( -0.000 -0.000 -22.276) 22.276 5.467 ( 0.000 0.000 11.103) 11.103 5.683 ( -0.000 -0.000 -14.157) 14.157 5.683 ( -0.000 -0.000 -14.157) 14.157 6.036 ( 0.000 0.000 3.385) 3.385 6.036 ( 0.000 0.000 3.385) 3.385 6.949 ( 0.000 0.000 3.991) 3.991 8.315 ( -0.000 -0.000 -1.652) 1.652 8.815 ( 0.000 0.000 13.743) 13.743 8.906 ( -0.000 -0.000 -1.727) 1.727 8.906 ( -0.000 -0.000 -1.727) 1.727 9.789 ( -0.000 -0.000 -7.772) 7.772 9.997 ( 0.000 0.000 9.749) 9.749 9.997 ( 0.000 0.000 9.749) 9.749 11.103 ( 0.000 0.000 12.546) 12.546 14.421 ( -0.000 -0.000 -11.807) 11.807 14.957 ( -0.000 -0.000 -1.862) 1.862 14.963 ( 0.000 0.000 4.448) 4.448 14.963 ( 0.000 0.000 4.448) 4.448 16.416 ( -0.000 -0.000 -6.692) 6.692 16.416 ( -0.000 -0.000 -6.692) 6.692 18.971 ( 0.000 0.000 9.537) 9.537 19.616 ( 0.000 0.000 7.726) 7.726 28.779 ( 0.000 0.000 0.606) 0.606 28.806 ( 0.000 0.000 2.272) 2.272 29.020 ( 0.000 0.000 7.437) 7.437 29.020 ( 0.000 0.000 7.437) 7.437 29.929 ( -0.000 -0.000 -9.416) 9.416 29.929 ( -0.000 -0.000 -9.416) 9.416 30.843 ( -0.000 -0.000 -12.063) 12.063 34.126 ( 0.000 0.000 18.178) 18.178 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( -0.000 8.960 0.000) 8.960 3.092 ( 0.000 -38.132 -0.000) 38.132 3.168 ( -0.000 11.390 0.000) 11.390 3.669 ( 0.000 -6.500 -0.000) 6.500 4.333 ( -0.000 3.288 0.000) 3.288 4.589 ( -0.000 0.987 0.000) 0.987 5.513 ( -0.000 23.135 0.000) 23.135 5.691 ( -0.000 6.423 0.000) 6.423 5.809 ( 0.000 -0.448 -0.000) 0.448 6.285 ( -0.000 7.248 0.000) 7.248 6.341 ( 0.000 -6.062 -0.000) 6.062 6.428 ( 0.000 -9.141 -0.000) 9.141 8.308 ( -0.000 6.515 0.000) 6.515 8.482 ( 0.000 -2.752 -0.000) 2.752 8.958 ( -0.000 2.750 0.000) 2.750 9.219 ( -0.000 6.892 0.000) 6.892 9.220 ( 0.000 -8.556 -0.000) 8.556 9.409 ( 0.000 -0.492 -0.000) 0.492 10.253 ( -0.000 4.718 0.000) 4.718 10.759 ( 0.000 -15.749 -0.000) 15.749 14.757 ( 0.000 -0.594 -0.000) 0.594 14.896 ( 0.000 -9.255 -0.000) 9.255 15.032 ( -0.000 9.508 0.000) 9.508 15.589 ( 0.000 -12.933 -0.000) 12.933 16.472 ( -0.000 11.024 0.000) 11.024 16.675 ( -0.000 1.750 0.000) 1.750 18.617 ( -0.000 4.430 0.000) 4.430 18.759 ( 0.000 -1.229 -0.000) 1.229 28.614 ( -0.000 1.968 0.000) 1.968 28.743 ( 0.000 -1.777 -0.000) 1.777 28.793 ( 0.000 -1.969 -0.000) 1.969 29.104 ( 0.000 -11.971 -0.000) 11.971 30.176 ( -0.000 4.843 0.000) 4.843 30.621 ( 0.000 -12.542 -0.000) 12.542 32.161 ( -0.000 11.532 0.000) 11.532 32.361 ( -0.000 1.676 0.000) 1.676 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( -3.709 -38.342 -0.000) 38.521 2.172 ( 38.342 3.709 0.000) 38.521 3.469 ( -4.377 0.263 0.000) 4.385 3.469 ( -0.263 4.377 0.000) 4.385 4.471 ( -1.714 -7.080 -0.000) 7.285 4.471 ( 7.080 1.714 0.000) 7.285 5.753 ( -6.039 2.695 -0.000) 6.613 5.753 ( -2.695 6.039 0.000) 6.613 6.027 ( -11.462 -5.325 -0.000) 12.639 6.027 ( 5.325 11.462 0.000) 12.639 6.380 ( 0.895 -1.060 0.000) 1.388 6.380 ( 1.060 -0.895 0.000) 1.388 8.416 ( -2.568 0.681 0.000) 2.656 8.416 ( -0.681 2.568 0.000) 2.656 9.055 ( -2.973 -3.685 -0.000) 4.735 9.055 ( 3.685 2.973 0.000) 4.735 9.356 ( -3.986 -1.095 -0.000) 4.134 9.356 ( 1.095 3.986 0.000) 4.134 10.443 ( -0.383 -7.280 -0.000) 7.290 10.443 ( 7.280 0.383 0.000) 7.290 14.771 ( 0.522 -2.596 -0.000) 2.648 14.771 ( 2.596 -0.522 0.000) 2.648 15.295 ( -4.252 -8.534 -0.000) 9.535 15.295 ( 8.534 4.252 0.000) 9.535 16.641 ( -5.763 1.302 -0.000) 5.908 16.641 ( -1.302 5.763 0.000) 5.908 18.703 ( -1.716 0.945 0.000) 1.959 18.703 ( -0.945 1.716 0.000) 1.959 28.673 ( -1.626 -0.188 0.000) 1.637 28.673 ( 0.188 1.626 0.000) 1.637 28.871 ( 0.216 -6.863 -0.000) 6.867 28.871 ( 6.863 -0.216 0.000) 6.867 30.367 ( -1.625 -9.277 -0.000) 9.418 30.367 ( 9.277 1.625 0.000) 9.418 32.330 ( -4.430 4.090 0.000) 6.029 32.330 ( -4.090 4.430 0.000) 6.029 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 0.000 4.277 11.135) 11.928 2.295 ( 0.000 -35.089 7.674) 35.919 3.368 ( 0.000 1.911 7.758) 7.990 4.057 ( 0.000 4.619 26.109) 26.514 4.263 ( -0.000 0.943 -10.980) 11.021 4.427 ( -0.000 -10.461 -0.118) 10.462 5.654 ( -0.000 7.364 -17.142) 18.657 5.811 ( 0.000 2.985 2.108) 3.654 5.854 ( -0.000 3.033 -1.426) 3.352 6.155 ( -0.000 2.982 -4.813) 5.662 6.233 ( -0.000 -0.544 -8.106) 8.124 6.572 ( 0.000 -0.549 12.637) 12.649 8.382 ( -0.000 0.955 -1.433) 1.722 8.527 ( 0.000 1.225 4.458) 4.623 8.982 ( -0.000 2.100 -2.594) 3.337 9.049 ( -0.000 -3.702 -2.475) 4.453 9.464 ( 0.000 4.246 9.767) 10.650 9.511 ( 0.000 0.071 9.606) 9.606 10.193 ( -0.000 -2.591 -8.656) 9.036 10.631 ( 0.000 -4.510 10.039) 11.006 14.780 ( 0.000 -0.335 3.055) 3.073 14.796 ( 0.000 -2.732 1.959) 3.361 15.048 ( -0.000 3.253 -11.921) 12.357 15.271 ( -0.000 -7.605 -6.635) 10.093 16.615 ( -0.000 5.530 -3.470) 6.528 16.663 ( -0.000 1.029 -3.885) 4.019 18.645 ( 0.000 0.472 2.195) 2.245 19.004 ( 0.000 1.748 16.509) 16.601 28.662 ( 0.000 3.605 -0.399) 3.627 28.716 ( 0.000 0.368 0.228) 0.433 28.794 ( 0.000 -1.131 3.221) 3.414 28.940 ( 0.000 -9.976 4.714) 11.034 30.214 ( -0.000 2.824 -4.340) 5.178 30.330 ( -0.000 -7.726 -5.502) 9.485 31.723 ( -0.000 3.843 -29.125) 29.377 33.041 ( 0.000 3.875 30.403) 30.649 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( 0.000 0.000 15.045) 15.045 2.163 ( 0.000 0.000 15.045) 15.045 3.741 ( 0.000 0.000 25.154) 25.154 3.958 ( -0.000 -0.000 -17.455) 17.455 3.958 ( -0.000 -0.000 -17.455) 17.455 4.939 ( 0.000 0.000 35.583) 35.583 5.276 ( -0.000 -0.000 -22.988) 22.988 5.869 ( -0.000 -0.000 -0.921) 0.921 5.869 ( -0.000 -0.000 -0.921) 0.921 6.060 ( -0.000 -0.000 -7.883) 7.883 6.060 ( -0.000 -0.000 -7.883) 7.883 6.808 ( 0.000 0.000 9.555) 9.555 8.354 ( -0.000 -0.000 -1.819) 1.819 8.640 ( 0.000 0.000 5.080) 5.080 8.949 ( -0.000 -0.000 -2.418) 2.418 8.949 ( -0.000 -0.000 -2.418) 2.418 9.757 ( 0.000 0.000 12.435) 12.435 9.757 ( 0.000 0.000 12.435) 12.435 9.961 ( -0.000 -0.000 -8.704) 8.704 10.842 ( 0.000 0.000 12.331) 12.331 14.723 ( -0.000 -0.000 -16.426) 16.426 14.862 ( 0.000 0.000 4.832) 4.832 14.862 ( 0.000 0.000 4.832) 4.832 15.058 ( -0.000 -0.000 -7.023) 7.023 16.561 ( -0.000 -0.000 -6.614) 6.614 16.561 ( -0.000 -0.000 -6.614) 6.614 18.771 ( 0.000 0.000 8.754) 8.754 19.372 ( 0.000 0.000 15.072) 15.072 28.752 ( 0.000 0.000 2.391) 2.391 28.769 ( 0.000 0.000 0.524) 0.524 28.878 ( 0.000 0.000 5.877) 5.877 28.878 ( 0.000 0.000 5.877) 5.877 30.113 ( -0.000 -0.000 -7.827) 7.827 30.113 ( -0.000 -0.000 -7.827) 7.827 31.210 ( -0.000 -0.000 -22.610) 22.610 33.671 ( 0.000 0.000 25.210) 25.210 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( -0.000 4.686 0.000) 4.686 2.211 ( 0.000 -37.693 -0.000) 37.693 3.428 ( -0.000 8.716 0.000) 8.716 3.559 ( 0.000 -3.729 -0.000) 3.729 4.382 ( -0.000 1.510 0.000) 1.510 4.489 ( 0.000 -7.270 -0.000) 7.270 5.788 ( -0.000 2.822 0.000) 2.822 5.810 ( -0.000 0.372 0.000) 0.372 5.944 ( -0.000 17.539 0.000) 17.539 6.232 ( 0.000 -4.012 -0.000) 4.012 6.322 ( 0.000 -2.229 -0.000) 2.229 6.362 ( 0.000 -0.288 -0.000) 0.288 8.415 ( -0.000 3.615 0.000) 3.615 8.454 ( 0.000 -0.292 -0.000) 0.292 9.018 ( -0.000 2.663 0.000) 2.663 9.090 ( 0.000 -3.968 -0.000) 3.968 9.344 ( -0.000 4.581 0.000) 4.581 9.399 ( 0.000 -0.444 -0.000) 0.444 10.333 ( -0.000 2.747 0.000) 2.747 10.477 ( 0.000 -10.393 -0.000) 10.393 14.747 ( 0.000 -0.344 -0.000) 0.344 14.769 ( 0.000 -3.132 -0.000) 3.132 15.188 ( -0.000 5.220 0.000) 5.220 15.349 ( 0.000 -9.277 -0.000) 9.277 16.652 ( -0.000 5.985 0.000) 5.985 16.704 ( -0.000 1.038 0.000) 1.038 18.698 ( -0.000 3.013 0.000) 3.013 18.738 ( 0.000 -0.706 -0.000) 0.706 28.662 ( -0.000 2.729 0.000) 2.729 28.726 ( 0.000 -0.062 -0.000) 0.062 28.760 ( 0.000 -1.086 -0.000) 1.086 28.882 ( 0.000 -8.906 -0.000) 8.906 30.260 ( -0.000 2.949 0.000) 2.949 30.388 ( 0.000 -8.738 -0.000) 8.738 32.352 ( -0.000 6.437 0.000) 6.437 32.401 ( -0.000 1.717 0.000) 1.717 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 0.000 0.000 10.774) 10.774 1.879 ( 0.000 0.000 10.774) 10.774 3.382 ( 0.000 0.000 6.725) 6.725 4.142 ( 0.000 0.000 37.086) 37.086 4.272 ( -0.000 -0.000 -11.453) 11.453 4.272 ( -0.000 -0.000 -11.453) 11.453 5.750 ( -0.000 -0.000 -22.104) 22.104 5.838 ( 0.000 0.000 1.902) 1.902 5.838 ( 0.000 0.000 1.902) 1.902 6.233 ( -0.000 -0.000 -6.463) 6.463 6.233 ( -0.000 -0.000 -6.463) 6.463 6.550 ( 0.000 0.000 15.041) 15.041 8.393 ( -0.000 -0.000 -2.129) 2.129 8.544 ( 0.000 0.000 4.548) 4.548 9.007 ( -0.000 -0.000 -3.020) 3.020 9.007 ( -0.000 -0.000 -3.020) 3.020 9.513 ( 0.000 0.000 9.978) 9.978 9.513 ( 0.000 0.000 9.978) 9.978 10.152 ( -0.000 -0.000 -9.574) 9.574 10.592 ( 0.000 0.000 11.508) 11.508 14.776 ( 0.000 0.000 3.065) 3.065 14.776 ( 0.000 0.000 3.065) 3.065 15.056 ( -0.000 -0.000 -13.836) 13.836 15.206 ( -0.000 -0.000 -5.775) 5.775 16.674 ( -0.000 -0.000 -3.899) 3.899 16.674 ( -0.000 -0.000 -3.899) 3.899 18.649 ( 0.000 0.000 1.784) 1.784 19.025 ( 0.000 0.000 16.879) 16.879 28.721 ( 0.000 0.000 0.500) 0.500 28.752 ( 0.000 0.000 1.087) 1.087 28.783 ( 0.000 0.000 3.180) 3.180 28.783 ( 0.000 0.000 3.180) 3.180 30.244 ( -0.000 -0.000 -4.466) 4.466 30.244 ( -0.000 -0.000 -4.466) 4.466 31.764 ( -0.000 -0.000 -29.681) 29.681 33.084 ( 0.000 0.000 30.512) 30.512 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( -0.000 0.000 0.000) 0.000 1.759 ( -0.000 0.000 0.000) 0.000 3.520 ( -0.000 0.000 0.000) 0.000 3.520 ( -0.000 0.000 0.000) 0.000 4.398 ( -0.000 0.000 0.000) 0.000 4.398 ( -0.000 0.000 0.000) 0.000 5.816 ( -0.000 0.000 0.000) 0.000 5.816 ( -0.000 0.000 0.000) 0.000 6.188 ( 0.000 -0.000 0.000) 0.000 6.188 ( 0.000 -0.000 0.000) 0.000 6.302 ( -0.000 0.000 0.000) 0.000 6.302 ( -0.000 0.000 0.000) 0.000 8.454 ( -0.000 0.000 0.000) 0.000 8.454 ( -0.000 0.000 0.000) 0.000 9.050 ( -0.000 0.000 0.000) 0.000 9.050 ( -0.000 0.000 0.000) 0.000 9.394 ( -0.000 0.000 0.000) 0.000 9.394 ( -0.000 0.000 0.000) 0.000 10.362 ( -0.000 0.000 0.000) 0.000 10.362 ( -0.000 0.000 0.000) 0.000 14.743 ( -0.000 0.000 0.000) 0.000 14.743 ( -0.000 0.000 0.000) 0.000 15.243 ( -0.000 0.000 0.000) 0.000 15.243 ( -0.000 0.000 0.000) 0.000 16.716 ( -0.000 0.000 0.000) 0.000 16.716 ( -0.000 0.000 0.000) 0.000 18.731 ( -0.000 0.000 0.000) 0.000 18.731 ( -0.000 0.000 0.000) 0.000 28.728 ( -0.000 0.000 0.000) 0.000 28.728 ( -0.000 0.000 0.000) 0.000 28.749 ( 0.000 -0.000 -0.000) 0.000 28.749 ( -0.000 0.000 0.000) 0.000 30.292 ( -0.000 0.000 0.000) 0.000 30.292 ( -0.000 0.000 0.000) 0.000 32.420 ( -0.000 0.000 0.000) 0.000 32.420 ( -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 13648.747 13648.747 24622.451 0.000 0.000 0.000 3/28224 20.0 2974.121 2974.121 4132.181 0.000 0.000 0.000 3/28224 30.0 962.122 962.122 1169.464 0.000 0.000 0.000 3/28224 40.0 469.749 469.749 537.332 0.000 0.000 0.000 3/28224 50.0 279.207 279.207 314.631 0.000 0.000 0.000 3/28224 60.0 186.329 186.329 210.003 0.000 0.000 0.000 3/28224 70.0 134.916 134.916 152.724 0.000 0.000 0.000 3/28224 80.0 103.751 103.751 118.016 0.000 0.000 0.000 3/28224 90.0 83.463 83.463 95.329 0.000 0.000 0.000 3/28224 100.0 69.478 69.478 79.602 0.000 0.000 0.000 3/28224 110.0 59.379 59.379 68.182 0.000 0.000 0.000 3/28224 120.0 51.804 51.804 59.574 0.000 0.000 0.000 3/28224 130.0 45.943 45.943 52.886 0.000 0.000 0.000 3/28224 140.0 41.287 41.287 47.558 0.000 0.000 0.000 3/28224 150.0 37.506 37.506 43.225 0.000 0.000 0.000 3/28224 160.0 34.380 34.380 39.638 0.000 0.000 0.000 3/28224 170.0 31.752 31.752 36.624 0.000 0.000 0.000 3/28224 180.0 29.513 29.513 34.058 0.000 0.000 0.000 3/28224 190.0 27.584 27.584 31.850 0.000 0.000 0.000 3/28224 200.0 25.903 25.903 29.931 0.000 0.000 0.000 3/28224 210.0 24.426 24.426 28.248 0.000 0.000 0.000 3/28224 220.0 23.118 23.118 26.762 0.000 0.000 0.000 3/28224 230.0 21.951 21.951 25.440 0.000 0.000 0.000 3/28224 240.0 20.903 20.903 24.256 0.000 0.000 0.000 3/28224 250.0 19.956 19.956 23.190 0.000 0.000 0.000 3/28224 260.0 19.097 19.097 22.224 0.000 0.000 0.000 3/28224 270.0 18.313 18.313 21.347 0.000 0.000 0.000 3/28224 280.0 17.595 17.595 20.544 0.000 0.000 0.000 3/28224 290.0 16.935 16.935 19.808 0.000 0.000 0.000 3/28224 300.0 16.326 16.326 19.130 0.000 0.000 0.000 3/28224 310.0 15.762 15.762 18.503 0.000 0.000 0.000 3/28224 320.0 15.238 15.238 17.921 0.000 0.000 0.000 3/28224 330.0 14.750 14.750 17.380 0.000 0.000 0.000 3/28224 340.0 14.294 14.294 16.875 0.000 0.000 0.000 3/28224 350.0 13.867 13.867 16.402 0.000 0.000 0.000 3/28224 360.0 13.466 13.466 15.958 0.000 0.000 0.000 3/28224 370.0 13.089 13.089 15.540 0.000 0.000 0.000 3/28224 380.0 12.734 12.734 15.146 0.000 0.000 0.000 3/28224 390.0 12.398 12.398 14.774 0.000 0.000 0.000 3/28224 400.0 12.081 12.081 14.421 0.000 0.000 0.000 3/28224 410.0 11.780 11.780 14.087 0.000 0.000 0.000 3/28224 420.0 11.495 11.495 13.769 0.000 0.000 0.000 3/28224 430.0 11.223 11.223 13.467 0.000 0.000 0.000 3/28224 440.0 10.965 10.965 13.179 0.000 0.000 0.000 3/28224 450.0 10.719 10.719 12.903 0.000 0.000 0.000 3/28224 460.0 10.484 10.484 12.640 0.000 0.000 0.000 3/28224 470.0 10.260 10.260 12.388 0.000 0.000 0.000 3/28224 480.0 10.045 10.045 12.147 0.000 0.000 0.000 3/28224 490.0 9.839 9.839 11.915 0.000 0.000 0.000 3/28224 500.0 9.642 9.642 11.693 0.000 0.000 0.000 3/28224 510.0 9.453 9.453 11.479 0.000 0.000 0.000 3/28224 520.0 9.271 9.271 11.273 0.000 0.000 0.000 3/28224 530.0 9.097 9.097 11.075 0.000 0.000 0.000 3/28224 540.0 8.929 8.929 10.884 0.000 0.000 0.000 3/28224 550.0 8.767 8.767 10.700 0.000 0.000 0.000 3/28224 560.0 8.611 8.611 10.522 0.000 0.000 0.000 3/28224 570.0 8.461 8.461 10.350 0.000 0.000 0.000 3/28224 580.0 8.316 8.316 10.183 0.000 0.000 0.000 3/28224 590.0 8.176 8.176 10.022 0.000 0.000 0.000 3/28224 600.0 8.040 8.040 9.867 0.000 0.000 0.000 3/28224 610.0 7.909 7.909 9.716 0.000 0.000 0.000 3/28224 620.0 7.783 7.783 9.569 0.000 0.000 0.000 3/28224 630.0 7.660 7.660 9.427 0.000 0.000 0.000 3/28224 640.0 7.542 7.542 9.290 0.000 0.000 0.000 3/28224 650.0 7.427 7.427 9.156 0.000 0.000 0.000 3/28224 660.0 7.315 7.315 9.026 0.000 0.000 0.000 3/28224 670.0 7.207 7.207 8.900 0.000 0.000 0.000 3/28224 680.0 7.102 7.102 8.777 0.000 0.000 0.000 3/28224 690.0 7.000 7.000 8.658 0.000 0.000 0.000 3/28224 700.0 6.901 6.901 8.542 0.000 0.000 0.000 3/28224 710.0 6.805 6.805 8.429 0.000 0.000 0.000 3/28224 720.0 6.711 6.711 8.319 0.000 0.000 0.000 3/28224 730.0 6.620 6.620 8.212 0.000 0.000 0.000 3/28224 740.0 6.532 6.532 8.107 0.000 0.000 0.000 3/28224 750.0 6.445 6.445 8.005 0.000 0.000 0.000 3/28224 760.0 6.362 6.362 7.906 0.000 0.000 0.000 3/28224 770.0 6.280 6.280 7.809 0.000 0.000 0.000 3/28224 780.0 6.200 6.200 7.714 0.000 0.000 0.000 3/28224 790.0 6.122 6.122 7.622 0.000 0.000 0.000 3/28224 800.0 6.047 6.047 7.532 0.000 0.000 0.000 3/28224 810.0 5.973 5.973 7.444 0.000 0.000 0.000 3/28224 820.0 5.901 5.901 7.358 0.000 0.000 0.000 3/28224 830.0 5.830 5.830 7.274 0.000 0.000 0.000 3/28224 840.0 5.762 5.762 7.192 0.000 0.000 0.000 3/28224 850.0 5.695 5.695 7.111 0.000 0.000 0.000 3/28224 860.0 5.629 5.629 7.033 0.000 0.000 0.000 3/28224 870.0 5.565 5.565 6.956 0.000 0.000 0.000 3/28224 880.0 5.502 5.502 6.881 0.000 0.000 0.000 3/28224 890.0 5.441 5.441 6.807 0.000 0.000 0.000 3/28224 900.0 5.381 5.381 6.735 0.000 0.000 0.000 3/28224 910.0 5.323 5.323 6.664 0.000 0.000 0.000 3/28224 920.0 5.266 5.266 6.595 0.000 0.000 0.000 3/28224 930.0 5.209 5.209 6.527 0.000 0.000 0.000 3/28224 940.0 5.155 5.155 6.461 0.000 0.000 0.000 3/28224 950.0 5.101 5.101 6.396 0.000 0.000 0.000 3/28224 960.0 5.048 5.048 6.332 0.000 0.000 0.000 3/28224 970.0 4.997 4.997 6.270 0.000 0.000 0.000 3/28224 980.0 4.946 4.946 6.209 0.000 0.000 0.000 3/28224 990.0 4.897 4.897 6.148 0.000 0.000 0.000 3/28224 1000.0 4.848 4.848 6.089 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 20:01:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|