----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:40:34]------------------------- 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 -3.521976019999999 3.521976019999999 3.139289790000000 b 3.521976019999999 -3.521976019999999 3.139289790000000 c 3.521976019999999 3.521976019999999 -3.139289790000000 Atomic positions (fractional): *1 O 0.57368278942178 0.25562946458500 0.68194667516322 15.999 2 O 0.00562946458500 0.82368278942178 0.18194667516322 15.999 3 O 0.64173611425856 0.82368278942178 0.81805332483678 15.999 4 O 0.57368278942178 0.89173611425856 0.31805332483678 15.999 5 O 0.74437053541500 0.42631721057822 0.31805332483678 15.999 6 O 0.17631721057822 0.99437053541500 0.81805332483678 15.999 7 O 0.17631721057822 0.35826388574144 0.18194667516322 15.999 8 O 0.10826388574144 0.42631721057822 0.68194667516322 15.999 *9 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 10 As 0.75000000000000 0.25000000000000 0.50000000000000 74.922 *11 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 12 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.043952039999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.043952039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.278579580000000 Atomic positions (fractional): *1 O 0.18194667516322 0.50000000000000 0.07368278942178 15.999 > 1 2 O 0.00000000000000 0.18194667516322 0.82368278942178 15.999 > 2 3 O 0.00000000000000 0.81805332483678 0.82368278942178 15.999 > 3 4 O 0.31805332483678 0.00000000000000 0.57368278942178 15.999 > 4 5 O 0.00000000000000 0.31805332483678 0.42631721057822 15.999 > 5 6 O 0.31805332483678 0.50000000000000 0.67631721057822 15.999 > 6 7 O 0.68194667516322 0.50000000000000 0.67631721057822 15.999 > 7 8 O 0.50000000000000 0.18194667516322 0.92631721057822 15.999 > 8 9 O 0.68194667516322 0.00000000000000 0.57368278942178 15.999 > 1 10 O 0.50000000000000 0.68194667516322 0.32368278942178 15.999 > 2 11 O 0.50000000000000 0.31805332483678 0.32368278942178 15.999 > 3 12 O 0.81805332483678 0.50000000000000 0.07368278942178 15.999 > 4 13 O 0.50000000000000 0.81805332483678 0.92631721057822 15.999 > 5 14 O 0.81805332483678 0.00000000000000 0.17631721057822 15.999 > 6 15 O 0.18194667516322 0.00000000000000 0.17631721057822 15.999 > 7 16 O 0.00000000000000 0.68194667516322 0.42631721057822 15.999 > 8 *17 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 9 18 As 0.50000000000000 0.00000000000000 0.75000000000000 74.922 > 10 19 As 0.50000000000000 0.50000000000000 0.50000000000000 74.922 > 9 20 As 0.00000000000000 0.50000000000000 0.25000000000000 74.922 > 10 *21 Y 0.00000000000000 0.00000000000000 0.50000000000000 88.906 > 11 22 Y 0.00000000000000 0.50000000000000 0.75000000000000 88.906 > 12 23 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 11 24 Y 0.50000000000000 0.00000000000000 0.25000000000000 88.906 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.043952039999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.043952039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.557159159999999 Atomic positions (fractional): *1 O 0.18194667516322 0.50000000000000 0.03684139471089 15.999 > 1 2 O 0.18194667516322 0.50000000000000 0.53684139471089 15.999 > 1 3 O 0.00000000000000 0.18194667516322 0.41184139471089 15.999 > 2 4 O 0.00000000000000 0.18194667516322 0.91184139471089 15.999 > 2 5 O 0.00000000000000 0.81805332483678 0.41184139471089 15.999 > 3 6 O 0.00000000000000 0.81805332483678 0.91184139471089 15.999 > 3 7 O 0.31805332483678 0.00000000000000 0.28684139471089 15.999 > 4 8 O 0.31805332483678 0.00000000000000 0.78684139471089 15.999 > 4 9 O 0.00000000000000 0.31805332483678 0.21315860528911 15.999 > 5 10 O 0.00000000000000 0.31805332483678 0.71315860528911 15.999 > 5 11 O 0.31805332483678 0.50000000000000 0.33815860528911 15.999 > 6 12 O 0.31805332483678 0.50000000000000 0.83815860528911 15.999 > 6 13 O 0.68194667516322 0.50000000000000 0.33815860528911 15.999 > 7 14 O 0.68194667516322 0.50000000000000 0.83815860528911 15.999 > 7 15 O 0.50000000000000 0.18194667516322 0.46315860528911 15.999 > 8 16 O 0.50000000000000 0.18194667516322 0.96315860528911 15.999 > 8 17 O 0.68194667516322 0.00000000000000 0.28684139471089 15.999 > 1 18 O 0.68194667516322 0.00000000000000 0.78684139471089 15.999 > 1 19 O 0.50000000000000 0.68194667516322 0.16184139471089 15.999 > 2 20 O 0.50000000000000 0.68194667516322 0.66184139471089 15.999 > 2 21 O 0.50000000000000 0.31805332483678 0.16184139471089 15.999 > 3 22 O 0.50000000000000 0.31805332483678 0.66184139471089 15.999 > 3 23 O 0.81805332483678 0.50000000000000 0.03684139471089 15.999 > 4 24 O 0.81805332483678 0.50000000000000 0.53684139471089 15.999 > 4 25 O 0.50000000000000 0.81805332483678 0.46315860528911 15.999 > 5 26 O 0.50000000000000 0.81805332483678 0.96315860528911 15.999 > 5 27 O 0.81805332483678 0.00000000000000 0.08815860528911 15.999 > 6 28 O 0.81805332483678 0.00000000000000 0.58815860528911 15.999 > 6 29 O 0.18194667516322 0.00000000000000 0.08815860528911 15.999 > 7 30 O 0.18194667516322 0.00000000000000 0.58815860528911 15.999 > 7 31 O 0.00000000000000 0.68194667516322 0.21315860528911 15.999 > 8 32 O 0.00000000000000 0.68194667516322 0.71315860528911 15.999 > 8 *33 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 9 34 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 9 35 As 0.50000000000000 0.00000000000000 0.37500000000000 74.922 > 10 36 As 0.50000000000000 0.00000000000000 0.87500000000000 74.922 > 10 37 As 0.50000000000000 0.50000000000000 0.25000000000000 74.922 > 9 38 As 0.50000000000000 0.50000000000000 0.75000000000000 74.922 > 9 39 As 0.00000000000000 0.50000000000000 0.12500000000000 74.922 > 10 40 As 0.00000000000000 0.50000000000000 0.62500000000000 74.922 > 10 *41 Y 0.00000000000000 0.00000000000000 0.25000000000000 88.906 > 11 42 Y 0.00000000000000 0.00000000000000 0.75000000000000 88.906 > 11 43 Y 0.00000000000000 0.50000000000000 0.37500000000000 88.906 > 12 44 Y 0.00000000000000 0.50000000000000 0.87500000000000 88.906 > 12 45 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 11 46 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 11 47 Y 0.50000000000000 0.00000000000000 0.12500000000000 88.906 > 12 48 Y 0.50000000000000 0.00000000000000 0.62500000000000 88.906 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4233665 0.0000000 0.0000000 0.0000000 3.4233665 0.0000000 0.0000000 0.0000000 3.9212109 -------------------------- Born effective charges -------------------------- 1 O -2.5847104 0.0000000 0.5118775 0.0000000 -1.0788114 0.0000000 0.4275972 0.0000000 -2.1103696 2 O -1.0788114 0.0000000 0.0000000 0.0000000 -2.5847104 0.5118775 0.0000000 0.4275972 -2.1103696 3 O -1.0788114 0.0000000 0.0000000 0.0000000 -2.5847104 -0.5118775 0.0000000 -0.4275972 -2.1103696 4 O -2.5847104 0.0000000 -0.5118775 0.0000000 -1.0788114 0.0000000 -0.4275972 0.0000000 -2.1103696 5 O -1.0788114 0.0000000 0.0000000 0.0000000 -2.5847104 0.5118775 0.0000000 0.4275972 -2.1103696 6 O -2.5847104 0.0000000 0.5118775 0.0000000 -1.0788114 0.0000000 0.4275972 0.0000000 -2.1103696 7 O -2.5847104 0.0000000 -0.5118775 0.0000000 -1.0788114 0.0000000 -0.4275972 0.0000000 -2.1103696 8 O -1.0788114 0.0000000 0.0000000 0.0000000 -2.5847104 -0.5118775 0.0000000 -0.4275972 -2.1103696 9 As 3.2873950 0.0000000 0.0000000 0.0000000 3.2873950 0.0000000 0.0000000 0.0000000 4.1960531 10 As 3.2873950 0.0000000 0.0000000 0.0000000 3.2873950 0.0000000 0.0000000 0.0000000 4.1960531 11 Y 4.0396485 0.0000000 0.0000000 0.0000000 4.0396485 0.0000000 0.0000000 0.0000000 4.2454254 12 Y 4.0396485 0.0000000 0.0000000 0.0000000 4.0396485 0.0000000 0.0000000 0.0000000 4.2454254 ---------------------------------------------------------------------------- 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: 0.066 Solver_block: 160 / 160 - Time: 0.031 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.099 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 144/144 Permutation basis: 3276/3276 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 217 Number of blocks in projector: 225 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 6 Use standard eigh solver. Tree of FC basis block matrices: - (217, 208), data: False |-- (6, 6), data: True |-- (6, 6), data: True |-- (51, 48), data: True |-- (64, 62), data: True |-- (90, 86), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:40:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:40:38]------------------------- 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 -3.521976019999999 3.521976019999999 3.139289790000000 b 3.521976019999999 -3.521976019999999 3.139289790000000 c 3.521976019999999 3.521976019999999 -3.139289790000000 Atomic positions (fractional): 1 O 0.57368278942178 0.25562946458500 0.68194667516322 15.999 2 O 0.00562946458500 0.82368278942178 0.18194667516322 15.999 3 O 0.64173611425856 0.82368278942178 0.81805332483678 15.999 4 O 0.57368278942178 0.89173611425856 0.31805332483678 15.999 5 O 0.74437053541500 0.42631721057822 0.31805332483678 15.999 6 O 0.17631721057822 0.99437053541500 0.81805332483678 15.999 7 O 0.17631721057822 0.35826388574144 0.18194667516322 15.999 8 O 0.10826388574144 0.42631721057822 0.68194667516322 15.999 9 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 10 As 0.75000000000000 0.25000000000000 0.50000000000000 74.922 11 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 12 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.043952039999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.043952039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.557159159999999 Atomic positions (fractional): 1 O 0.18194667516322 0.50000000000000 0.03684139471089 15.999 > 1 2 O 0.18194667516322 0.50000000000000 0.53684139471089 15.999 > 1 3 O 0.00000000000000 0.18194667516322 0.41184139471089 15.999 > 3 4 O 0.00000000000000 0.18194667516322 0.91184139471089 15.999 > 3 5 O 0.00000000000000 0.81805332483678 0.41184139471089 15.999 > 5 6 O 0.00000000000000 0.81805332483678 0.91184139471089 15.999 > 5 7 O 0.31805332483678 0.00000000000000 0.28684139471089 15.999 > 7 8 O 0.31805332483678 0.00000000000000 0.78684139471089 15.999 > 7 9 O 0.00000000000000 0.31805332483678 0.21315860528911 15.999 > 9 10 O 0.00000000000000 0.31805332483678 0.71315860528911 15.999 > 9 11 O 0.31805332483678 0.50000000000000 0.33815860528911 15.999 > 11 12 O 0.31805332483678 0.50000000000000 0.83815860528911 15.999 > 11 13 O 0.68194667516322 0.50000000000000 0.33815860528911 15.999 > 13 14 O 0.68194667516322 0.50000000000000 0.83815860528911 15.999 > 13 15 O 0.50000000000000 0.18194667516322 0.46315860528911 15.999 > 15 16 O 0.50000000000000 0.18194667516322 0.96315860528911 15.999 > 15 17 O 0.68194667516322 0.00000000000000 0.28684139471089 15.999 > 1 18 O 0.68194667516322 0.00000000000000 0.78684139471089 15.999 > 1 19 O 0.50000000000000 0.68194667516322 0.16184139471089 15.999 > 3 20 O 0.50000000000000 0.68194667516322 0.66184139471089 15.999 > 3 21 O 0.50000000000000 0.31805332483678 0.16184139471089 15.999 > 5 22 O 0.50000000000000 0.31805332483678 0.66184139471089 15.999 > 5 23 O 0.81805332483678 0.50000000000000 0.03684139471089 15.999 > 7 24 O 0.81805332483678 0.50000000000000 0.53684139471089 15.999 > 7 25 O 0.50000000000000 0.81805332483678 0.46315860528911 15.999 > 9 26 O 0.50000000000000 0.81805332483678 0.96315860528911 15.999 > 9 27 O 0.81805332483678 0.00000000000000 0.08815860528911 15.999 > 11 28 O 0.81805332483678 0.00000000000000 0.58815860528911 15.999 > 11 29 O 0.18194667516322 0.00000000000000 0.08815860528911 15.999 > 13 30 O 0.18194667516322 0.00000000000000 0.58815860528911 15.999 > 13 31 O 0.00000000000000 0.68194667516322 0.21315860528911 15.999 > 15 32 O 0.00000000000000 0.68194667516322 0.71315860528911 15.999 > 15 33 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 33 34 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 33 35 As 0.50000000000000 0.00000000000000 0.37500000000000 74.922 > 35 36 As 0.50000000000000 0.00000000000000 0.87500000000000 74.922 > 35 37 As 0.50000000000000 0.50000000000000 0.25000000000000 74.922 > 33 38 As 0.50000000000000 0.50000000000000 0.75000000000000 74.922 > 33 39 As 0.00000000000000 0.50000000000000 0.12500000000000 74.922 > 35 40 As 0.00000000000000 0.50000000000000 0.62500000000000 74.922 > 35 41 Y 0.00000000000000 0.00000000000000 0.25000000000000 88.906 > 41 42 Y 0.00000000000000 0.00000000000000 0.75000000000000 88.906 > 41 43 Y 0.00000000000000 0.50000000000000 0.37500000000000 88.906 > 43 44 Y 0.00000000000000 0.50000000000000 0.87500000000000 88.906 > 43 45 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 41 46 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 41 47 Y 0.50000000000000 0.00000000000000 0.12500000000000 88.906 > 43 48 Y 0.50000000000000 0.00000000000000 0.62500000000000 88.906 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4233665 0.0000000 0.0000000 0.0000000 3.4233665 0.0000000 0.0000000 0.0000000 3.9212109 -------------------------- Born effective charges -------------------------- 1 O -2.5847104 0.0000000 0.5118775 0.0000000 -1.0788114 0.0000000 0.4275972 0.0000000 -2.1103696 2 O -1.0788114 0.0000000 0.0000000 0.0000000 -2.5847104 0.5118775 0.0000000 0.4275972 -2.1103696 3 O -1.0788114 0.0000000 0.0000000 0.0000000 -2.5847104 -0.5118775 0.0000000 -0.4275972 -2.1103696 4 O -2.5847104 0.0000000 -0.5118775 0.0000000 -1.0788114 0.0000000 -0.4275972 0.0000000 -2.1103696 5 O -1.0788114 0.0000000 0.0000000 0.0000000 -2.5847104 0.5118775 0.0000000 0.4275972 -2.1103696 6 O -2.5847104 0.0000000 0.5118775 0.0000000 -1.0788114 0.0000000 0.4275972 0.0000000 -2.1103696 7 O -2.5847104 0.0000000 -0.5118775 0.0000000 -1.0788114 0.0000000 -0.4275972 0.0000000 -2.1103696 8 O -1.0788114 0.0000000 0.0000000 0.0000000 -2.5847104 -0.5118775 0.0000000 -0.4275972 -2.1103696 9 As 3.2873950 0.0000000 0.0000000 0.0000000 3.2873950 0.0000000 0.0000000 0.0000000 4.1960531 10 As 3.2873950 0.0000000 0.0000000 0.0000000 3.2873950 0.0000000 0.0000000 0.0000000 4.1960531 11 Y 4.0396485 0.0000000 0.0000000 0.0000000 4.0396485 0.0000000 0.0000000 0.0000000 4.2454254 12 Y 4.0396485 0.0000000 0.0000000 0.0000000 4.0396485 0.0000000 0.0000000 0.0000000 4.2454254 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000005 (yzy) -0.00000005 (yzy) -0.00000005 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 22:40:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:40:40]------------------------- 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 -3.521976019999999 3.521976019999999 3.139289790000000 b 3.521976019999999 -3.521976019999999 3.139289790000000 c 3.521976019999999 3.521976019999999 -3.139289790000000 Atomic positions (fractional): 1 O 0.57368278942178 0.25562946458500 0.68194667516322 15.999 2 O 0.00562946458500 0.82368278942178 0.18194667516322 15.999 3 O 0.64173611425856 0.82368278942178 0.81805332483678 15.999 4 O 0.57368278942178 0.89173611425856 0.31805332483678 15.999 5 O 0.74437053541500 0.42631721057822 0.31805332483678 15.999 6 O 0.17631721057822 0.99437053541500 0.81805332483678 15.999 7 O 0.17631721057822 0.35826388574144 0.18194667516322 15.999 8 O 0.10826388574144 0.42631721057822 0.68194667516322 15.999 9 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 10 As 0.75000000000000 0.25000000000000 0.50000000000000 74.922 11 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 12 Y 0.25000000000000 0.75000000000000 0.50000000000000 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.043952039999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.043952039999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.557159159999999 Atomic positions (fractional): 1 O 0.18194667516322 0.50000000000000 0.03684139471089 15.999 > 1 2 O 0.18194667516322 0.50000000000000 0.53684139471089 15.999 > 1 3 O 0.00000000000000 0.18194667516322 0.41184139471089 15.999 > 3 4 O 0.00000000000000 0.18194667516322 0.91184139471089 15.999 > 3 5 O 0.00000000000000 0.81805332483678 0.41184139471089 15.999 > 5 6 O 0.00000000000000 0.81805332483678 0.91184139471089 15.999 > 5 7 O 0.31805332483678 0.00000000000000 0.28684139471089 15.999 > 7 8 O 0.31805332483678 0.00000000000000 0.78684139471089 15.999 > 7 9 O 0.00000000000000 0.31805332483678 0.21315860528911 15.999 > 9 10 O 0.00000000000000 0.31805332483678 0.71315860528911 15.999 > 9 11 O 0.31805332483678 0.50000000000000 0.33815860528911 15.999 > 11 12 O 0.31805332483678 0.50000000000000 0.83815860528911 15.999 > 11 13 O 0.68194667516322 0.50000000000000 0.33815860528911 15.999 > 13 14 O 0.68194667516322 0.50000000000000 0.83815860528911 15.999 > 13 15 O 0.50000000000000 0.18194667516322 0.46315860528911 15.999 > 15 16 O 0.50000000000000 0.18194667516322 0.96315860528911 15.999 > 15 17 O 0.68194667516322 0.00000000000000 0.28684139471089 15.999 > 1 18 O 0.68194667516322 0.00000000000000 0.78684139471089 15.999 > 1 19 O 0.50000000000000 0.68194667516322 0.16184139471089 15.999 > 3 20 O 0.50000000000000 0.68194667516322 0.66184139471089 15.999 > 3 21 O 0.50000000000000 0.31805332483678 0.16184139471089 15.999 > 5 22 O 0.50000000000000 0.31805332483678 0.66184139471089 15.999 > 5 23 O 0.81805332483678 0.50000000000000 0.03684139471089 15.999 > 7 24 O 0.81805332483678 0.50000000000000 0.53684139471089 15.999 > 7 25 O 0.50000000000000 0.81805332483678 0.46315860528911 15.999 > 9 26 O 0.50000000000000 0.81805332483678 0.96315860528911 15.999 > 9 27 O 0.81805332483678 0.00000000000000 0.08815860528911 15.999 > 11 28 O 0.81805332483678 0.00000000000000 0.58815860528911 15.999 > 11 29 O 0.18194667516322 0.00000000000000 0.08815860528911 15.999 > 13 30 O 0.18194667516322 0.00000000000000 0.58815860528911 15.999 > 13 31 O 0.00000000000000 0.68194667516322 0.21315860528911 15.999 > 15 32 O 0.00000000000000 0.68194667516322 0.71315860528911 15.999 > 15 33 As 0.00000000000000 0.00000000000000 0.00000000000000 74.922 > 33 34 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 33 35 As 0.50000000000000 0.00000000000000 0.37500000000000 74.922 > 35 36 As 0.50000000000000 0.00000000000000 0.87500000000000 74.922 > 35 37 As 0.50000000000000 0.50000000000000 0.25000000000000 74.922 > 33 38 As 0.50000000000000 0.50000000000000 0.75000000000000 74.922 > 33 39 As 0.00000000000000 0.50000000000000 0.12500000000000 74.922 > 35 40 As 0.00000000000000 0.50000000000000 0.62500000000000 74.922 > 35 41 Y 0.00000000000000 0.00000000000000 0.25000000000000 88.906 > 41 42 Y 0.00000000000000 0.00000000000000 0.75000000000000 88.906 > 41 43 Y 0.00000000000000 0.50000000000000 0.37500000000000 88.906 > 43 44 Y 0.00000000000000 0.50000000000000 0.87500000000000 88.906 > 43 45 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 41 46 Y 0.50000000000000 0.50000000000000 0.50000000000000 88.906 > 41 47 Y 0.50000000000000 0.00000000000000 0.12500000000000 88.906 > 43 48 Y 0.50000000000000 0.00000000000000 0.62500000000000 88.906 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4233665 0.0000000 0.0000000 0.0000000 3.4233665 0.0000000 0.0000000 0.0000000 3.9212109 -------------------------- Born effective charges -------------------------- 1 O -2.5847104 0.0000000 0.5118775 0.0000000 -1.0788114 0.0000000 0.4275972 0.0000000 -2.1103696 2 O -1.0788114 0.0000000 0.0000000 0.0000000 -2.5847104 0.5118775 0.0000000 0.4275972 -2.1103696 3 O -1.0788114 0.0000000 0.0000000 0.0000000 -2.5847104 -0.5118775 0.0000000 -0.4275972 -2.1103696 4 O -2.5847104 0.0000000 -0.5118775 0.0000000 -1.0788114 0.0000000 -0.4275972 0.0000000 -2.1103696 5 O -1.0788114 0.0000000 0.0000000 0.0000000 -2.5847104 0.5118775 0.0000000 0.4275972 -2.1103696 6 O -2.5847104 0.0000000 0.5118775 0.0000000 -1.0788114 0.0000000 0.4275972 0.0000000 -2.1103696 7 O -2.5847104 0.0000000 -0.5118775 0.0000000 -1.0788114 0.0000000 -0.4275972 0.0000000 -2.1103696 8 O -1.0788114 0.0000000 0.0000000 0.0000000 -2.5847104 -0.5118775 0.0000000 -0.4275972 -2.1103696 9 As 3.2873950 0.0000000 0.0000000 0.0000000 3.2873950 0.0000000 0.0000000 0.0000000 4.1960531 10 As 3.2873950 0.0000000 0.0000000 0.0000000 3.2873950 0.0000000 0.0000000 0.0000000 4.1960531 11 Y 4.0396485 0.0000000 0.0000000 0.0000000 4.0396485 0.0000000 0.0000000 0.0000000 4.2454254 12 Y 4.0396485 0.0000000 0.0000000 0.0000000 4.0396485 0.0000000 0.0000000 0.0000000 4.2454254 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (yzy) -0.00000005 (yzy) -0.00000005 (yyz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 7 112 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 8 8 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.77, 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 2.597 ( -0.000 0.000 0.000) 0.000 3.567 ( -0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 4.858 ( 0.000 -0.000 -0.000) 0.000 5.198 ( 0.000 -0.000 -0.000) 0.000 5.198 ( 0.000 -0.000 0.000) 0.000 5.709 ( 0.000 0.000 0.000) 0.000 6.093 ( 0.000 -0.000 -0.000) 0.000 6.093 ( 0.000 0.000 -0.000) 0.000 6.383 ( 0.000 0.000 -0.000) 0.000 7.491 ( 0.000 0.000 0.000) 0.000 7.562 ( -0.000 0.000 0.000) 0.000 7.562 ( -0.000 0.000 0.000) 0.000 7.898 ( 0.000 0.000 -0.000) 0.000 8.820 ( 0.000 0.000 -0.000) 0.000 8.820 ( -0.000 0.000 0.000) 0.000 9.609 ( 0.000 0.000 0.000) 0.000 9.609 ( -0.000 -0.000 0.000) 0.000 9.644 ( 0.000 0.000 0.000) 0.000 11.549 ( 0.000 0.000 -0.000) 0.000 12.387 ( 0.000 0.000 0.000) 0.000 12.387 ( -0.000 0.000 0.000) 0.000 12.977 ( 0.000 -0.000 0.000) 0.000 14.120 ( 0.000 0.000 0.000) 0.000 14.432 ( -0.000 -0.000 -0.000) 0.000 22.355 ( -0.000 0.000 0.000) 0.000 22.355 ( -0.000 0.000 -0.000) 0.000 23.319 ( 0.000 -0.000 0.000) 0.000 23.319 ( 0.000 0.000 0.000) 0.000 24.159 ( -0.000 0.000 -0.000) 0.000 24.839 ( -0.000 0.000 0.000) 0.000 25.127 ( 0.000 0.000 0.000) 0.000 25.501 ( 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| 1.081 ( 25.983 25.983 0.000) 36.745 1.307 ( 31.715 31.715 0.000) 44.852 1.477 ( 35.719 35.719 0.000) 50.514 2.844 ( 11.266 11.266 0.000) 15.933 3.764 ( 9.210 9.210 0.000) 13.025 3.767 ( 9.428 9.428 0.000) 13.334 4.742 ( -5.644 -5.644 0.000) 7.981 5.279 ( 3.536 3.536 0.000) 5.001 5.299 ( 4.582 4.582 0.000) 6.480 5.677 ( -1.835 -1.835 0.000) 2.594 5.996 ( -4.657 -4.657 0.000) 6.586 6.441 ( 2.030 2.030 0.000) 2.871 7.226 ( -3.756 -3.756 0.000) 5.311 7.419 ( -6.673 -6.673 0.000) 9.437 7.450 ( -4.949 -4.949 0.000) 6.998 7.527 ( 1.712 1.712 0.000) 2.421 7.909 ( 0.297 0.297 0.000) 0.420 8.689 ( -6.418 -6.418 0.000) 9.077 8.694 ( -5.839 -5.839 0.000) 8.257 9.518 ( -6.132 -6.132 0.000) 8.672 9.676 ( 3.418 3.418 0.000) 4.834 11.572 ( 2.043 2.043 0.000) 2.889 11.818 ( 8.820 8.820 0.000) 12.474 12.015 ( -13.853 -13.853 0.000) 19.590 12.354 ( -1.582 -1.582 0.000) 2.237 13.253 ( 9.318 9.318 0.000) 13.178 14.042 ( -3.912 -3.912 0.000) 5.532 14.396 ( -1.781 -1.781 0.000) 2.519 22.344 ( -0.430 -0.430 0.000) 0.608 23.120 ( -7.903 -7.903 0.000) 11.177 23.429 ( 5.329 5.329 0.000) 7.536 24.338 ( 6.984 6.984 0.000) 9.876 24.858 ( 0.879 0.879 0.000) 1.243 25.131 ( 0.284 0.284 0.000) 0.401 25.403 ( -4.862 -4.862 0.000) 6.876 25.698 ( -2.577 -2.577 0.000) 3.644 ======================= 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| 2.080 ( 22.917 22.917 0.000) 32.410 2.528 ( 27.411 27.411 0.000) 38.765 2.865 ( 32.254 32.254 0.000) 45.613 3.407 ( 15.171 15.171 0.000) 21.455 4.242 ( 13.066 13.066 0.000) 18.479 4.274 ( 14.675 14.675 0.000) 20.753 4.424 ( -9.453 -9.453 0.000) 13.369 5.406 ( 1.145 1.145 0.000) 1.620 5.501 ( 3.966 3.966 0.000) 5.608 5.523 ( -6.239 -6.239 0.000) 8.823 5.741 ( -7.413 -7.413 0.000) 10.483 6.390 ( -6.544 -6.544 0.000) 9.254 7.096 ( -7.537 -7.537 0.000) 10.658 7.140 ( 0.685 0.685 0.000) 0.968 7.247 ( -3.358 -3.358 0.000) 4.749 7.620 ( 2.662 2.662 0.000) 3.765 7.907 ( -0.493 -0.493 0.000) 0.697 8.316 ( -11.523 -11.523 0.000) 16.296 8.419 ( -6.314 -6.314 0.000) 8.930 9.167 ( -10.756 -10.756 0.000) 15.211 9.894 ( 7.398 7.398 0.000) 10.463 11.408 ( -15.452 -15.452 0.000) 21.853 11.707 ( 4.356 4.356 0.000) 6.161 12.259 ( -3.107 -3.107 0.000) 4.393 12.277 ( 13.232 13.232 0.000) 18.713 13.609 ( 7.979 7.979 0.000) 11.285 13.797 ( -8.185 -8.185 0.000) 11.576 14.290 ( -3.407 -3.407 0.000) 4.818 22.335 ( 0.187 0.187 0.000) 0.265 22.789 ( -7.714 -7.714 0.000) 10.909 23.738 ( 9.627 9.627 0.000) 13.615 24.618 ( 6.196 6.196 0.000) 8.763 24.896 ( 0.756 0.756 0.000) 1.069 25.112 ( -9.305 -9.305 0.000) 13.159 25.162 ( 1.351 1.351 0.000) 1.911 25.562 ( -3.918 -3.918 0.000) 5.541 ======================= 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| 2.910 ( 17.364 17.364 0.000) 24.557 3.295 ( 4.428 4.428 0.000) 6.262 3.962 ( 10.188 10.188 0.000) 14.407 4.034 ( 24.111 24.111 0.000) 34.098 4.114 ( -2.350 -2.350 0.000) 3.323 4.605 ( -0.418 -0.418 0.000) 0.591 4.876 ( 13.937 13.937 0.000) 19.710 5.221 ( -6.380 -6.380 0.000) 9.022 5.283 ( -5.813 -5.813 0.000) 8.221 5.399 ( -9.763 -9.763 0.000) 13.807 5.582 ( 3.316 3.316 0.000) 4.689 5.961 ( -12.555 -12.555 0.000) 17.755 6.975 ( 2.354 2.354 0.000) 3.330 7.139 ( -2.904 -2.904 0.000) 4.107 7.314 ( 7.126 7.126 0.000) 10.078 7.674 ( -4.110 -4.110 0.000) 5.813 7.858 ( -6.271 -6.271 0.000) 8.868 7.865 ( -1.515 -1.515 0.000) 2.142 8.343 ( 4.095 4.095 0.000) 5.791 8.696 ( -11.526 -11.526 0.000) 16.300 10.275 ( 11.296 11.296 0.000) 15.975 10.798 ( -14.274 -14.274 0.000) 20.187 11.905 ( 5.128 5.128 0.000) 7.252 12.104 ( -4.490 -4.490 0.000) 6.350 12.843 ( 14.129 14.129 0.000) 19.982 13.383 ( -12.066 -12.066 0.000) 17.065 13.897 ( 6.280 6.280 0.000) 8.881 14.122 ( -4.841 -4.841 0.000) 6.846 22.379 ( 2.204 2.204 0.000) 3.117 22.526 ( -5.109 -5.109 0.000) 7.225 24.183 ( 11.963 11.963 0.000) 16.918 24.675 ( -11.848 -11.848 0.000) 16.756 24.816 ( 3.450 3.450 0.000) 4.880 24.900 ( -0.797 -0.797 0.000) 1.127 25.249 ( 2.977 2.977 0.000) 4.211 25.396 ( -4.079 -4.079 0.000) 5.768 ======================= 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| 0.785 ( 0.000 9.198 29.583) 30.980 1.253 ( 0.000 35.966 25.739) 44.227 1.976 ( 0.000 34.908 61.253) 70.502 2.787 ( 0.000 11.133 6.145) 12.717 3.639 ( -0.000 7.650 -0.718) 7.683 3.678 ( -0.000 10.981 -0.850) 11.014 4.893 ( -0.000 -0.387 -24.225) 24.228 4.936 ( -0.000 -1.422 -1.552) 2.105 5.112 ( -0.000 8.052 -2.057) 8.310 5.721 ( 0.000 -1.237 2.417) 2.716 6.316 ( 0.000 -1.298 17.341) 17.390 6.468 ( 0.000 5.515 2.575) 6.087 6.523 ( -0.000 8.997 -8.502) 12.379 7.361 ( -0.000 3.131 -14.974) 15.298 7.457 ( 0.000 -10.702 2.211) 10.928 7.570 ( 0.000 -0.215 1.554) 1.569 8.725 ( 0.000 -10.053 0.945) 10.098 8.806 ( 0.000 -2.509 0.932) 2.676 8.915 ( 0.000 -33.521 32.436) 46.645 9.537 ( -0.000 -6.061 -4.170) 7.357 9.695 ( 0.000 1.274 6.996) 7.111 10.812 ( -0.000 28.983 -37.243) 47.192 11.652 ( 0.000 5.701 2.372) 6.174 12.272 ( -0.000 -7.840 -2.991) 8.391 12.345 ( -0.000 1.382 -5.481) 5.653 13.727 ( -0.000 -3.171 -22.082) 22.309 14.193 ( 0.000 -40.471 47.052) 62.063 14.758 ( 0.000 -2.091 20.852) 20.956 22.367 ( 0.000 -0.390 1.530) 1.579 23.111 ( -0.000 24.269 -27.413) 36.612 23.315 ( -0.000 0.745 -1.134) 1.356 23.323 ( -0.000 15.215 -15.443) 21.679 24.721 ( -0.000 0.327 -9.440) 9.446 25.191 ( 0.000 -0.872 4.566) 4.649 25.451 ( -0.000 0.484 -5.056) 5.079 26.383 ( 0.000 -22.426 24.966) 33.559 ======================= 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| 1.578 ( 39.402 13.369 11.202) 43.089 2.075 ( 18.758 25.734 25.640) 40.884 2.952 ( 6.146 46.505 33.553) 57.674 3.184 ( 8.851 17.037 3.061) 19.441 3.957 ( 8.481 12.452 -2.596) 15.288 4.031 ( 8.005 14.277 -1.447) 16.431 4.733 ( -6.578 -4.587 6.123) 10.089 5.024 ( 8.969 -2.046 -16.673) 19.043 5.296 ( -2.639 10.139 -10.990) 15.183 5.661 ( -2.319 -2.868 2.743) 4.597 6.118 ( -9.915 -6.066 12.410) 17.004 6.505 ( -1.518 -3.754 1.742) 4.409 6.796 ( 10.862 3.820 -9.967) 15.229 7.204 ( 0.075 -11.513 4.638) 12.412 7.456 ( -3.451 2.073 -5.066) 6.471 7.472 ( -3.547 2.600 -3.167) 5.420 8.355 ( -6.071 -13.935 25.375) 29.579 8.435 ( -2.157 -14.839 1.644) 15.084 8.631 ( -9.309 -4.547 0.595) 10.377 9.303 ( -5.880 -10.752 -3.516) 12.749 9.801 ( 6.208 2.769 5.964) 9.042 11.174 ( -0.730 4.021 -24.656) 24.993 11.919 ( 6.640 11.237 0.509) 13.062 11.997 ( -0.526 -11.868 1.292) 11.950 12.319 ( -5.816 2.174 -4.542) 7.693 13.591 ( -1.527 -7.260 -16.363) 17.966 13.802 ( -1.226 1.196 22.176) 22.242 14.655 ( -3.603 -4.161 20.017) 20.760 22.348 ( -0.529 -0.428 1.177) 1.359 22.953 ( -8.528 -7.628 -0.247) 11.444 23.497 ( 11.765 2.468 -1.671) 12.137 23.966 ( 7.796 17.635 -34.488) 39.512 24.744 ( 2.275 -0.476 -7.651) 7.996 25.176 ( 2.232 -2.659 4.146) 5.408 25.420 ( -1.539 -2.596 -1.266) 3.273 25.934 ( -11.911 -7.055 22.023) 26.012 ======================= 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| 2.599 ( 26.295 18.258 5.088) 32.414 2.995 ( 29.948 12.773 17.434) 36.932 3.726 ( 9.534 15.088 0.089) 17.848 3.907 ( 6.773 24.021 21.023) 32.632 4.182 ( -1.886 5.400 -6.815) 8.897 4.569 ( 14.497 12.399 1.129) 19.110 4.656 ( 2.183 4.814 12.827) 13.874 5.124 ( 5.150 -5.182 -16.768) 18.290 5.351 ( -3.568 3.901 -6.111) 8.080 5.491 ( -6.242 -5.751 3.763) 9.284 5.721 ( -7.147 -13.608 4.389) 15.985 6.225 ( -9.953 -10.421 3.693) 14.876 7.044 ( 2.682 1.228 1.821) 3.466 7.120 ( 1.212 4.750 2.454) 5.482 7.322 ( -4.356 3.701 4.662) 7.377 7.610 ( 3.340 3.596 -6.599) 8.224 8.009 ( -4.376 -10.950 6.486) 13.458 8.095 ( -8.349 -8.480 6.106) 13.375 8.356 ( -4.587 -2.926 1.060) 5.543 8.895 ( -9.554 -12.847 -1.974) 16.132 10.059 ( 11.571 4.856 3.451) 13.015 10.951 ( -7.176 -14.352 -6.547) 17.330 11.869 ( 0.474 2.429 -0.823) 2.608 12.205 ( -7.928 2.146 -3.059) 8.765 12.428 ( 12.200 13.184 -10.127) 20.621 13.346 ( -6.311 -9.586 -17.183) 20.664 13.950 ( 4.601 6.838 14.784) 16.926 14.455 ( -5.727 -5.836 17.760) 19.552 22.350 ( 0.896 0.801 0.532) 1.314 22.644 ( -6.836 -6.415 -0.009) 9.375 23.830 ( 15.774 1.252 -4.383) 16.419 24.306 ( 3.116 5.661 -22.015) 22.943 24.783 ( 3.486 -1.765 -4.965) 6.318 25.164 ( 1.968 -3.763 4.087) 5.894 25.301 ( -3.953 -1.590 1.437) 4.497 25.624 ( -13.363 2.127 13.305) 18.976 ======================= 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| 3.309 ( 0.590 -0.590 6.259) 6.314 3.311 ( -0.598 0.597 8.097) 8.141 3.891 ( 11.468 -11.468 -1.542) 16.291 4.167 ( -3.205 3.205 4.674) 6.511 4.537 ( 0.838 -0.838 8.455) 8.538 4.544 ( 3.609 -3.609 13.787) 14.701 4.991 ( 4.063 -4.063 -7.612) 9.537 5.098 ( 3.893 -3.893 -5.282) 7.630 5.232 ( -4.536 4.535 1.745) 6.647 5.366 ( -6.432 6.432 1.872) 9.287 5.593 ( 4.678 -4.678 -1.254) 6.734 5.839 ( -4.760 4.760 5.907) 8.956 7.091 ( 0.049 -0.049 3.043) 3.043 7.153 ( -3.614 3.614 7.248) 8.869 7.523 ( -1.684 1.684 -0.611) 2.458 7.568 ( -4.078 4.078 1.674) 6.005 7.829 ( 1.181 -1.181 0.081) 1.672 7.869 ( -0.562 0.562 1.925) 2.082 8.437 ( 2.893 -2.893 -1.356) 4.310 8.499 ( -0.153 0.153 1.447) 1.463 10.409 ( 6.473 -6.473 -2.199) 9.415 10.530 ( 2.117 -2.117 3.194) 4.378 11.949 ( -1.044 1.044 -7.440) 7.585 12.107 ( -7.066 7.066 0.184) 9.995 12.882 ( 3.620 -3.620 -15.022) 15.871 12.998 ( -1.985 1.985 -12.065) 12.388 14.203 ( -0.271 0.271 13.839) 13.844 14.204 ( -0.352 0.352 15.977) 15.985 22.434 ( 0.138 -0.138 -0.209) 0.286 22.439 ( -0.072 0.072 0.334) 0.349 24.057 ( 9.953 -9.953 -13.187) 19.288 24.363 ( 0.865 -0.865 -6.417) 6.532 24.802 ( 3.086 -3.086 -3.070) 5.337 25.111 ( -4.952 4.952 2.232) 7.350 25.265 ( 3.097 -3.097 -1.191) 4.539 25.502 ( -9.493 9.493 11.134) 17.441 ======================= 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| 1.543 ( 0.000 8.763 27.982) 29.322 2.450 ( 0.000 30.179 25.631) 39.594 3.176 ( 0.000 12.574 4.565) 13.377 3.798 ( 0.000 29.904 53.216) 61.042 3.832 ( -0.000 12.602 -1.353) 12.674 3.906 ( -0.000 11.756 -1.727) 11.882 4.379 ( -0.000 -1.814 -22.455) 22.528 4.824 ( -0.000 15.372 -14.990) 21.471 5.497 ( 0.000 -1.837 27.412) 27.473 5.748 ( 0.000 -2.320 3.705) 4.371 6.323 ( -0.000 -14.800 -5.507) 15.791 6.542 ( 0.000 -1.294 7.246) 7.361 6.707 ( 0.000 8.189 5.377) 9.797 7.066 ( -0.000 4.644 -22.162) 22.644 7.333 ( 0.000 -8.009 6.051) 10.038 7.653 ( 0.000 1.639 6.429) 6.634 8.484 ( 0.000 -14.329 1.337) 14.392 8.726 ( -0.000 -20.148 0.360) 20.151 8.737 ( -0.000 -5.746 -0.318) 5.754 9.266 ( -0.000 -9.003 -6.054) 10.849 9.914 ( 0.000 1.409 11.266) 11.354 10.732 ( -0.000 17.157 -15.918) 23.404 11.719 ( -0.000 -0.874 -7.963) 8.011 12.068 ( 0.000 -3.515 1.723) 3.915 12.235 ( -0.000 2.174 -8.804) 9.068 13.245 ( -0.000 -4.881 -17.103) 17.786 14.343 ( 0.000 -12.656 21.478) 24.930 15.063 ( 0.000 -3.510 15.072) 15.475 22.394 ( 0.000 -0.676 2.023) 2.133 23.057 ( -0.000 -0.488 -1.940) 2.000 23.308 ( -0.000 1.222 -1.559) 1.981 23.311 ( -0.000 16.791 -18.550) 25.021 24.540 ( -0.000 0.966 -9.275) 9.325 25.207 ( 0.000 -3.282 0.832) 3.386 25.359 ( -0.000 0.359 -3.988) 4.005 26.439 ( 0.000 -10.433 13.939) 17.411 ======================= 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| 2.130 ( 32.214 10.271 18.742) 38.659 3.063 ( 8.500 21.311 22.421) 32.080 3.534 ( 7.776 13.743 -2.084) 15.927 4.026 ( -0.829 2.008 -6.523) 6.876 4.203 ( 8.616 9.487 -1.570) 12.911 4.423 ( 6.025 8.330 -8.490) 13.333 4.505 ( 7.200 17.830 21.964) 29.192 5.102 ( -2.119 13.462 4.040) 14.214 5.441 ( -4.805 2.023 17.024) 17.804 5.677 ( -2.547 -2.588 5.051) 6.221 5.842 ( -3.072 -26.244 -2.185) 26.514 6.476 ( -3.889 -3.547 6.013) 7.991 6.930 ( 4.472 8.361 1.133) 9.549 7.162 ( 2.413 3.835 -7.226) 8.529 7.320 ( 2.578 3.302 -5.861) 7.204 7.628 ( -6.891 3.517 9.328) 12.119 8.184 ( -1.995 -12.623 4.512) 13.553 8.307 ( -3.584 -14.540 -1.297) 15.032 8.505 ( -7.459 -8.165 -1.409) 11.148 9.006 ( -6.045 -10.079 -2.533) 12.023 10.004 ( 5.608 1.744 9.016) 10.760 10.902 ( -2.971 -1.162 -6.743) 7.460 11.667 ( 3.982 -4.270 -13.645) 14.842 12.159 ( 3.724 8.169 0.937) 9.027 12.246 ( -3.594 2.626 -7.075) 8.358 13.100 ( -2.481 -6.746 -15.081) 16.707 14.237 ( 0.728 1.670 17.046) 17.143 14.919 ( -5.107 -5.118 15.844) 17.416 22.370 ( -0.562 -0.303 1.667) 1.786 22.817 ( -8.318 -7.495 2.117) 11.396 23.446 ( 9.170 1.482 -7.041) 11.656 23.772 ( 9.420 11.587 -17.419) 22.944 24.580 ( 2.744 0.122 -7.786) 8.256 25.157 ( 2.018 -3.505 1.026) 4.172 25.323 ( -1.294 -2.541 -1.905) 3.430 26.198 ( -11.015 -1.103 13.121) 17.167 ======================= 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| 3.017 ( 29.117 10.935 8.056) 32.129 3.554 ( 2.918 2.464 12.278) 12.859 3.750 ( 3.231 -5.535 0.407) 6.422 4.128 ( 5.935 11.951 -6.181) 14.706 4.500 ( 13.441 -6.013 -10.270) 17.952 4.651 ( 6.118 2.149 -5.569) 8.548 4.783 ( 2.228 -6.748 7.876) 10.608 5.110 ( 2.145 -14.834 -0.820) 15.011 5.285 ( 0.188 -6.420 31.277) 31.930 5.526 ( -8.161 3.163 4.820) 9.992 5.706 ( -0.841 17.926 7.326) 19.383 6.236 ( -12.787 -2.357 8.802) 15.701 7.119 ( 2.956 1.375 1.600) 3.631 7.402 ( 2.766 11.910 -1.728) 12.349 7.445 ( 0.690 3.328 -3.806) 5.103 7.569 ( -3.313 3.646 1.737) 5.224 7.905 ( -5.027 -5.600 0.009) 7.526 7.986 ( -10.305 -6.561 -0.964) 12.254 8.311 ( 4.057 -1.819 0.700) 4.501 8.657 ( -8.201 -7.629 1.772) 11.341 10.200 ( 9.764 0.843 4.096) 10.622 10.653 ( -2.905 -11.423 3.278) 12.234 11.730 ( 1.010 2.423 -13.864) 14.110 12.207 ( -6.123 4.438 -5.970) 9.635 12.455 ( 8.699 5.071 -7.005) 12.266 12.885 ( -5.658 -5.097 -11.319) 13.642 14.386 ( 4.210 6.322 13.511) 15.500 14.675 ( -7.624 -4.992 16.135) 18.530 22.389 ( 1.651 1.667 0.771) 2.470 22.540 ( -5.505 -4.928 1.590) 7.558 23.621 ( 8.699 -3.634 -10.306) 13.968 24.088 ( 7.075 1.693 -12.275) 14.269 24.643 ( 6.584 -3.994 -2.891) 8.226 25.150 ( 1.625 -0.718 0.110) 1.780 25.223 ( -2.264 -2.691 -1.190) 3.713 26.002 ( -14.621 8.849 10.427) 20.019 ======================= 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| 1.735 ( -16.005 16.005 26.778) 35.063 1.911 ( -23.034 23.034 24.202) 40.581 3.046 ( -7.922 7.922 9.348) 14.591 3.447 ( -12.412 12.412 62.897) 65.301 3.706 ( -7.375 7.375 -2.137) 10.646 3.770 ( -10.642 10.642 1.930) 15.173 4.476 ( -1.783 1.783 -20.294) 20.450 4.567 ( -5.370 5.370 -20.642) 21.995 5.517 ( 2.226 -2.226 29.458) 29.626 5.772 ( 1.427 -1.427 3.930) 4.418 6.424 ( 6.697 -6.697 2.868) 9.896 6.596 ( -4.989 4.989 1.334) 7.181 6.622 ( 0.029 -0.029 4.861) 4.861 7.001 ( -4.830 4.830 -22.963) 23.958 7.534 ( 4.068 -4.068 6.027) 8.332 7.546 ( 3.299 -3.299 5.030) 6.861 8.712 ( 6.707 -6.707 0.325) 9.490 8.720 ( 5.945 -5.945 0.254) 8.411 8.975 ( 14.605 -14.605 -1.772) 20.731 9.359 ( 5.493 -5.493 -7.523) 10.814 9.926 ( -2.274 2.274 11.288) 11.737 10.471 ( -14.034 14.034 -15.937) 25.454 11.714 ( -3.127 3.127 -1.797) 4.773 12.160 ( 1.202 -1.202 -8.059) 8.236 12.178 ( 1.340 -1.340 -5.205) 5.539 13.294 ( 2.312 -2.312 -17.872) 18.169 14.557 ( 14.900 -14.900 19.851) 28.950 15.078 ( 2.836 -2.836 14.329) 14.880 22.390 ( 0.776 -0.776 1.715) 2.036 22.933 ( -17.134 17.134 -14.120) 28.044 23.128 ( 5.510 -5.510 -3.084) 8.380 23.402 ( -5.614 5.614 -0.746) 7.974 24.534 ( -1.402 1.402 -9.716) 9.916 25.264 ( 0.038 -0.038 1.807) 1.808 25.332 ( -0.606 0.606 -6.520) 6.576 26.560 ( 11.775 -11.775 12.866) 21.044 ======================= 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| 2.238 ( 0.000 7.241 24.904) 25.935 3.274 ( -0.000 2.978 -14.294) 14.601 3.414 ( 0.000 19.510 18.210) 26.688 3.966 ( -0.000 -0.965 -2.942) 3.096 3.976 ( -0.000 3.603 -4.621) 5.859 4.121 ( -0.000 6.551 -3.874) 7.610 5.019 ( -0.000 27.617 -8.776) 28.978 5.156 ( 0.000 2.632 32.336) 32.443 5.776 ( 0.000 -1.285 2.954) 3.221 5.797 ( 0.000 -17.684 6.428) 18.816 6.179 ( 0.000 1.696 34.749) 34.790 6.595 ( 0.000 -1.280 1.735) 2.156 6.695 ( -0.000 6.998 -26.252) 27.169 6.919 ( 0.000 5.052 1.486) 5.266 7.320 ( -0.000 -2.222 -0.106) 2.224 7.906 ( 0.000 6.599 9.797) 11.812 8.120 ( -0.000 -16.319 -19.667) 25.556 8.279 ( 0.000 -8.489 2.947) 8.986 8.514 ( -0.000 -10.431 -5.347) 11.722 9.030 ( -0.000 -4.723 -1.852) 5.073 10.152 ( 0.000 0.668 9.250) 9.274 10.843 ( -0.000 8.618 -2.280) 8.914 11.375 ( -0.000 -8.237 -8.968) 12.176 12.102 ( -0.000 1.624 -7.718) 7.887 12.177 ( 0.000 4.642 2.237) 5.153 12.876 ( -0.000 -4.601 -9.419) 10.483 14.508 ( 0.000 -2.424 9.733) 10.031 15.222 ( 0.000 -2.905 8.034) 8.544 22.416 ( 0.000 -0.568 1.450) 1.557 23.018 ( 0.000 -7.733 6.274) 9.958 23.265 ( -0.000 12.769 -16.026) 20.491 23.302 ( -0.000 1.032 -1.302) 1.661 24.409 ( -0.000 0.624 -5.354) 5.390 25.141 ( -0.000 -1.944 -0.532) 2.016 25.303 ( -0.000 -0.920 -1.339) 1.625 26.507 ( 0.000 -2.954 6.422) 7.069 ======================= 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| 2.699 ( 26.010 7.611 19.307) 33.275 3.439 ( 12.391 1.317 -19.284) 22.959 3.740 ( -0.632 2.641 6.170) 6.741 3.881 ( 1.514 1.057 -2.048) 2.758 4.097 ( 3.146 4.911 -8.163) 10.032 4.328 ( 9.052 0.797 -6.629) 11.248 4.834 ( 0.828 -32.649 -0.972) 32.674 5.251 ( 1.797 -10.140 16.720) 19.637 5.701 ( -4.338 10.661 6.329) 13.135 5.805 ( 1.261 8.391 7.495) 11.321 6.221 ( -8.839 7.921 33.755) 35.781 6.567 ( -1.340 2.681 11.426) 11.812 6.906 ( 4.981 6.073 -27.749) 28.839 7.040 ( 4.299 2.004 -1.079) 4.864 7.326 ( 0.716 -0.743 -8.356) 8.420 7.799 ( -3.106 -6.559 -8.697) 11.327 7.949 ( -7.060 3.543 6.186) 10.033 8.209 ( -7.835 -1.971 2.318) 8.406 8.287 ( 3.231 -2.299 2.751) 4.826 8.867 ( -6.799 -3.986 2.761) 8.351 10.196 ( 2.984 0.536 7.058) 7.682 10.756 ( -1.239 -11.258 2.755) 11.656 11.429 ( 2.599 6.575 -10.089) 12.319 12.116 ( -1.621 1.993 -8.470) 8.851 12.275 ( 3.296 0.457 -1.492) 3.647 12.783 ( -1.826 -1.994 -5.773) 6.374 14.547 ( 1.468 4.307 7.770) 9.004 15.095 ( -5.888 -2.948 10.676) 12.544 22.399 ( -0.299 0.068 1.305) 1.340 22.739 ( -6.942 -7.565 5.539) 11.666 23.310 ( 2.511 1.219 -8.736) 9.171 23.662 ( 12.868 2.664 -8.789) 15.809 24.449 ( 4.450 -1.498 -4.049) 6.200 25.127 ( 0.624 -0.014 0.241) 0.669 25.254 ( -1.297 -2.346 0.183) 2.687 26.420 ( -9.707 4.916 5.394) 12.144 ======================= 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| 3.283 ( 4.997 -4.997 2.151) 7.387 3.449 ( 7.939 -7.939 10.860) 15.620 3.892 ( 13.665 -13.665 -16.643) 25.504 3.924 ( -0.474 0.474 1.512) 1.654 4.197 ( 16.002 -16.002 -15.344) 27.341 4.235 ( 0.892 -0.892 -6.790) 6.906 4.479 ( 8.405 -8.405 -7.160) 13.876 5.121 ( 9.288 -9.288 26.681) 29.739 5.732 ( -6.363 6.363 3.881) 9.800 6.025 ( -6.166 6.166 23.667) 25.222 6.128 ( -7.763 7.763 4.746) 11.960 6.610 ( -5.588 5.588 26.572) 27.722 7.053 ( 5.420 -5.420 -29.161) 30.151 7.124 ( 2.899 -2.899 -0.480) 4.128 7.274 ( -0.358 0.358 -16.398) 16.405 7.783 ( -1.071 1.071 -5.127) 5.346 7.892 ( -2.199 2.199 -2.876) 4.236 7.987 ( -10.688 10.688 12.980) 19.923 8.408 ( -1.972 1.972 6.395) 6.976 8.695 ( -2.737 2.737 6.164) 7.278 10.257 ( 2.320 -2.320 4.122) 5.268 10.584 ( 6.059 -6.059 5.656) 10.267 11.543 ( -2.764 2.764 -8.728) 9.564 12.120 ( -2.262 2.262 -9.067) 9.615 12.312 ( 4.360 -4.360 -5.282) 8.119 12.742 ( -2.030 2.030 -2.389) 3.735 14.653 ( -1.161 1.161 5.682) 5.915 14.958 ( -3.539 3.539 12.943) 13.877 22.415 ( -0.066 0.066 -0.371) 0.383 22.559 ( 0.058 -0.058 6.159) 6.159 23.355 ( 3.064 -3.064 -8.987) 9.977 23.829 ( 5.847 -5.847 -8.601) 11.931 24.492 ( 6.202 -6.202 -1.781) 8.950 25.159 ( 0.190 -0.190 0.042) 0.272 25.185 ( -0.675 0.675 0.884) 1.301 26.361 ( -11.304 11.304 4.539) 16.618 ======================= 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| 2.414 ( -5.680 25.144 25.444) 36.220 2.983 ( -26.877 5.764 21.113) 34.660 3.325 ( -5.002 9.773 0.352) 10.984 3.832 ( -9.364 3.574 -2.441) 10.316 4.010 ( -7.484 9.970 0.008) 12.467 4.122 ( -0.932 4.944 -6.694) 8.374 4.396 ( -23.584 -1.857 -11.978) 26.517 5.072 ( -11.728 7.719 50.747) 52.654 5.799 ( 3.095 -2.451 3.771) 5.459 5.996 ( 9.477 -6.727 12.665) 17.189 6.196 ( -1.514 2.833 0.277) 3.224 6.545 ( 2.715 -4.685 -4.593) 7.100 6.700 ( -0.467 3.183 -10.971) 11.433 6.835 ( -6.229 3.087 4.275) 8.162 7.470 ( 8.768 2.985 3.984) 10.082 7.720 ( -4.241 -7.061 6.768) 10.660 8.362 ( 11.996 -5.215 -21.661) 25.305 8.484 ( 12.847 -5.184 -2.757) 14.125 8.636 ( 7.588 -5.683 -2.637) 9.841 9.073 ( 5.888 -5.464 -7.067) 10.699 10.170 ( -0.764 2.693 8.878) 9.309 10.593 ( -12.791 2.597 -2.586) 13.306 11.588 ( 5.844 2.200 -7.838) 10.021 12.023 ( -1.449 -2.661 -4.463) 5.395 12.140 ( -3.438 3.330 -0.207) 4.791 12.945 ( 3.693 -1.828 -10.701) 11.467 14.614 ( 8.321 -2.829 10.377) 13.598 15.217 ( 2.773 -4.806 5.708) 7.960 22.406 ( 0.415 -1.422 1.078) 1.832 22.954 ( -4.751 -4.188 -10.754) 12.481 23.053 ( -3.478 3.001 1.400) 4.802 23.493 ( -3.601 10.972 0.314) 11.552 24.421 ( -2.485 3.601 -5.313) 6.883 25.203 ( 2.116 1.628 -2.736) 3.823 25.287 ( -1.267 -1.150 -2.234) 2.814 26.532 ( 9.834 -9.798 7.212) 15.644 ======================= 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| 2.658 ( -0.000 -1.093 -8.265) 8.337 2.987 ( 0.000 1.147 4.041) 4.201 3.696 ( -0.000 -11.909 -9.824) 15.438 3.923 ( 0.000 6.584 2.381) 7.001 3.967 ( -0.000 1.484 -2.785) 3.156 4.116 ( -0.000 -3.491 -2.721) 4.426 4.863 ( 0.000 -36.120 5.671) 36.562 5.448 ( 0.000 16.314 1.707) 16.403 5.811 ( -0.000 1.883 -0.378) 1.921 6.080 ( 0.000 -5.417 18.230) 19.018 6.243 ( -0.000 5.936 -25.170) 25.861 6.601 ( 0.000 0.022 0.754) 0.754 6.892 ( -0.000 -5.502 -24.664) 25.270 6.952 ( -0.000 -1.625 -1.800) 2.425 7.117 ( 0.000 9.053 21.132) 22.990 7.769 ( 0.000 4.343 8.216) 9.293 8.066 ( -0.000 -6.528 -5.445) 8.501 8.296 ( 0.000 5.053 1.748) 5.347 8.383 ( 0.000 7.794 7.126) 10.560 8.992 ( 0.000 0.114 2.147) 2.150 10.258 ( -0.000 0.023 -0.288) 0.289 10.812 ( 0.000 -11.440 1.581) 11.549 11.288 ( -0.000 9.759 -0.572) 9.776 12.024 ( -0.000 -0.217 -0.823) 0.851 12.213 ( -0.000 -3.037 -1.537) 3.404 12.760 ( 0.000 1.773 2.014) 2.683 14.610 ( -0.000 3.373 -0.535) 3.416 15.286 ( 0.000 -0.125 1.690) 1.695 22.428 ( 0.000 -0.048 0.352) 0.356 22.986 ( 0.000 -12.000 10.230) 15.769 23.204 ( -0.000 7.810 -10.507) 13.092 23.295 ( -0.000 0.209 -0.685) 0.716 24.354 ( -0.000 -0.736 0.002) 0.736 25.129 ( 0.000 0.713 0.514) 0.879 25.279 ( 0.000 -0.837 1.013) 1.314 26.574 ( -0.000 3.580 -0.350) 3.597 ======================= 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| 2.926 ( 22.699 -3.133 -25.427) 34.228 3.164 ( 15.253 3.398 11.212) 19.232 3.407 ( 3.544 -17.323 -15.304) 23.385 3.824 ( -2.421 -20.995 -2.583) 21.291 4.035 ( 1.999 1.686 -4.002) 4.780 4.144 ( 8.568 -10.465 -4.722) 14.325 4.179 ( -0.495 -13.025 6.030) 14.362 5.572 ( 4.905 -5.037 28.752) 29.599 5.846 ( -2.445 4.302 -1.711) 5.235 6.076 ( 4.894 -3.608 -32.055) 32.627 6.318 ( -2.623 4.850 -6.875) 8.813 6.493 ( -8.178 1.464 2.516) 8.680 6.864 ( 1.031 0.457 -21.203) 21.233 6.922 ( 2.366 -3.474 -4.469) 6.135 7.374 ( 2.916 10.065 21.298) 23.736 7.779 ( -6.617 -1.187 3.352) 7.512 7.941 ( -1.157 1.216 6.245) 6.466 8.403 ( -7.341 10.396 6.912) 14.483 8.553 ( -1.477 8.663 5.777) 10.517 8.934 ( -5.470 1.242 6.904) 8.895 10.271 ( 1.258 -0.177 -0.595) 1.403 10.571 ( 2.729 -10.983 1.603) 11.430 11.497 ( -0.134 7.255 0.509) 7.274 12.005 ( -1.092 -0.243 -3.440) 3.617 12.156 ( 3.403 -5.193 -2.161) 6.574 12.797 ( -1.341 2.603 4.202) 5.121 14.720 ( -0.958 6.212 -0.627) 6.317 15.232 ( -4.668 1.118 4.316) 6.455 22.417 ( -0.731 0.274 0.085) 0.785 22.733 ( -0.290 -8.287 9.438) 12.563 23.169 ( -2.407 1.589 -7.504) 8.039 23.533 ( 10.876 -2.767 -3.826) 11.857 24.364 ( 3.560 -2.622 0.216) 4.426 25.157 ( 0.887 0.752 1.522) 1.915 25.245 ( -1.192 -0.801 1.947) 2.419 26.610 ( -8.451 8.889 -0.644) 12.282 ======================= 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| 2.995 ( -3.285 26.128 19.668) 32.867 3.090 ( 3.334 13.100 -15.033) 20.217 3.697 ( -11.204 0.343 7.370) 13.415 3.895 ( 5.623 -1.367 -0.720) 5.831 3.992 ( 1.021 2.478 2.203) 3.469 4.243 ( -3.572 10.488 2.025) 11.263 4.867 ( -36.516 0.278 -4.652) 36.812 5.465 ( 18.941 1.369 -1.871) 19.082 5.777 ( 1.471 -3.043 -0.770) 3.466 6.126 ( -5.940 4.147 -20.886) 22.107 6.279 ( 4.447 3.783 28.880) 29.464 6.474 ( 0.072 -10.234 -0.221) 10.237 6.884 ( -2.411 -2.175 17.306) 17.608 6.985 ( -2.660 3.542 2.461) 5.067 7.177 ( 7.823 4.597 -16.775) 19.072 7.733 ( 3.293 -3.348 -5.989) 7.610 7.981 ( -3.014 -6.885 3.507) 8.293 8.253 ( 2.902 -7.663 -2.943) 8.706 8.378 ( 7.184 1.765 -4.288) 8.551 8.918 ( 0.379 -6.822 -2.239) 7.190 10.274 ( -0.047 1.700 0.208) 1.713 10.792 ( -8.577 -2.130 -0.962) 8.890 11.333 ( 6.997 4.425 -0.363) 8.287 12.009 ( -0.142 -1.629 1.297) 2.087 12.249 ( -3.066 3.444 1.245) 4.777 12.746 ( 1.814 -1.390 -1.975) 3.020 14.618 ( 2.969 0.827 0.848) 3.197 15.220 ( 0.211 -6.198 -1.652) 6.418 22.413 ( 0.110 -1.139 -0.026) 1.144 22.867 ( -3.847 -10.896 -5.897) 12.973 23.155 ( -0.020 4.946 4.590) 6.747 23.555 ( 0.054 13.316 2.154) 13.490 24.414 ( -1.659 6.713 -0.310) 6.922 25.135 ( 0.859 0.588 -0.649) 1.227 25.268 ( -0.954 -1.039 -1.113) 1.797 26.466 ( 4.203 -10.432 0.676) 11.267 ======================= 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| 3.180 ( -5.814 5.814 13.213) 15.562 3.532 ( -8.943 8.943 8.269) 15.111 3.640 ( -11.732 11.732 7.836) 18.349 3.887 ( -9.264 9.264 -1.408) 13.177 4.073 ( -8.275 8.275 -3.437) 12.196 4.199 ( -6.465 6.465 -3.475) 9.781 4.369 ( -12.735 12.735 3.865) 18.420 5.676 ( -3.001 3.001 -23.444) 23.826 5.764 ( 5.780 -5.780 0.561) 8.194 6.181 ( -1.524 1.524 24.148) 24.244 6.237 ( 1.862 -1.862 -7.688) 8.127 6.389 ( 0.278 -0.278 13.470) 13.475 6.865 ( 1.033 -1.033 22.296) 22.344 6.970 ( -2.446 2.446 -0.893) 3.573 7.388 ( 3.453 -3.453 -24.198) 24.686 7.678 ( 2.124 -2.124 5.719) 6.459 7.876 ( 4.179 -4.179 -4.578) 7.476 8.201 ( 11.221 -11.221 -8.193) 17.859 8.502 ( 3.806 -3.806 -2.665) 6.007 8.816 ( 5.045 -5.045 -5.996) 9.319 10.304 ( -1.750 1.750 0.222) 2.485 10.645 ( -4.259 4.259 -0.794) 6.076 11.485 ( 1.107 -1.107 -2.767) 3.179 11.977 ( 1.501 -1.501 4.271) 4.769 12.248 ( -5.310 5.310 1.593) 7.676 12.756 ( 2.629 -2.629 -3.666) 5.222 14.688 ( 2.150 -2.150 2.399) 3.872 15.127 ( 4.776 -4.776 -3.821) 7.761 22.404 ( 0.496 -0.496 0.800) 1.064 22.701 ( 2.407 -2.407 -7.402) 8.148 23.208 ( -5.137 5.137 4.629) 8.614 23.695 ( -4.376 4.376 4.118) 7.433 24.491 ( -8.741 8.741 -1.092) 12.410 25.177 ( -0.387 0.387 -1.917) 1.994 25.218 ( 0.630 -0.630 -2.232) 2.404 26.387 ( 12.432 -12.432 1.945) 17.688 ======================= 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| 2.104 ( -0.000 -5.740 -28.008) 28.590 2.938 ( -0.000 -27.934 -23.585) 36.559 3.211 ( 0.000 -2.613 3.503) 4.371 3.813 ( -0.000 -11.904 -0.681) 11.923 3.890 ( -0.000 -9.664 -0.651) 9.685 4.076 ( 0.000 1.782 6.470) 6.711 4.416 ( 0.000 -23.694 10.613) 25.962 4.993 ( -0.000 -12.436 -49.907) 51.433 5.821 ( -0.000 2.662 -3.421) 4.335 6.071 ( -0.000 9.772 -12.845) 16.139 6.166 ( 0.000 -2.332 1.937) 3.031 6.615 ( -0.000 0.657 -1.138) 1.314 6.642 ( 0.000 1.177 13.416) 13.468 6.804 ( -0.000 -5.770 -4.309) 7.201 7.438 ( -0.000 8.919 -3.078) 9.436 7.797 ( -0.000 -4.180 -7.220) 8.342 8.414 ( 0.000 12.662 21.072) 24.584 8.533 ( 0.000 14.417 5.098) 15.292 8.701 ( 0.000 7.558 3.802) 8.461 9.133 ( 0.000 5.200 7.036) 8.748 10.140 ( -0.000 -0.525 -10.116) 10.130 10.565 ( 0.000 -15.828 2.395) 16.008 11.564 ( 0.000 7.408 6.563) 9.897 12.068 ( 0.000 -1.624 6.716) 6.909 12.088 ( -0.000 -3.468 -0.710) 3.540 12.964 ( 0.000 3.683 11.015) 11.614 14.644 ( -0.000 10.728 -9.251) 14.166 15.272 ( -0.000 2.009 -5.691) 6.036 22.426 ( -0.000 0.407 -0.977) 1.059 22.910 ( 0.000 -16.645 10.555) 19.709 23.190 ( -0.000 4.491 -3.063) 5.436 23.287 ( 0.000 -0.539 0.283) 0.609 24.386 ( 0.000 -1.486 5.659) 5.851 25.186 ( 0.000 1.978 2.205) 2.962 25.299 ( 0.000 -1.141 2.281) 2.550 26.638 ( -0.000 9.181 -6.324) 11.149 ======================= 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| 2.288 ( 12.768 -12.768 -28.221) 33.503 2.418 ( 18.774 -18.774 -26.216) 37.313 3.237 ( 3.957 -3.957 -7.892) 9.674 3.626 ( 8.017 -8.017 7.807) 13.766 3.757 ( 12.216 -12.216 -0.199) 17.277 4.150 ( 1.595 -1.595 4.615) 5.137 4.161 ( 0.390 -0.390 9.079) 9.096 4.839 ( 9.496 -9.496 -57.505) 59.053 5.850 ( -1.691 1.691 -3.797) 4.487 6.115 ( 1.679 -1.679 -12.498) 12.722 6.180 ( -5.045 5.045 13.198) 15.003 6.597 ( -1.925 1.925 1.174) 2.964 6.696 ( 0.781 -0.781 3.785) 3.943 6.732 ( 3.271 -3.271 -5.602) 7.265 7.643 ( -2.669 2.669 -3.528) 5.167 7.659 ( -2.518 2.518 -5.852) 6.851 8.566 ( -7.562 7.562 27.371) 29.386 8.697 ( -7.147 7.147 2.268) 10.359 8.764 ( -4.913 4.913 4.963) 8.539 9.182 ( -4.264 4.264 10.090) 11.755 10.151 ( 1.165 -1.165 -9.870) 10.007 10.359 ( 9.047 -9.047 -1.664) 12.903 11.648 ( -0.776 0.776 4.062) 4.208 12.017 ( -0.628 0.628 5.078) 5.155 12.083 ( 2.368 -2.368 3.502) 4.845 13.001 ( -1.800 1.800 11.460) 11.740 14.800 ( -8.263 8.263 -6.019) 13.145 15.273 ( -2.638 2.638 -4.916) 6.171 22.418 ( -0.769 0.769 -0.899) 1.411 22.717 ( 11.498 -11.498 8.220) 18.220 23.135 ( -6.090 6.090 -2.692) 9.023 23.400 ( 5.711 -5.711 -0.816) 8.118 24.375 ( 1.716 -1.716 5.722) 6.215 25.217 ( 0.768 -0.768 4.596) 4.722 25.273 ( -0.358 0.358 0.707) 0.870 26.736 ( -8.640 8.640 -5.304) 13.320 ======================= 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| 2.546 ( 7.219 25.644 -22.349) 34.773 3.361 ( 7.897 8.665 3.256) 12.168 3.498 ( 14.473 7.769 -7.810) 18.188 3.927 ( -0.416 -1.417 3.267) 3.585 4.041 ( 0.901 5.926 8.221) 10.174 4.242 ( 6.918 9.974 2.199) 12.336 5.000 ( 29.139 -1.637 7.904) 30.236 5.208 ( -1.448 5.018 -31.174) 31.608 5.750 ( -1.949 -3.167 -7.999) 8.821 5.770 ( -12.632 -2.220 -5.764) 14.061 6.145 ( -2.844 -2.788 -31.074) 31.328 6.534 ( 1.188 -4.872 1.052) 5.124 6.759 ( 6.142 4.882 22.855) 24.165 6.961 ( 5.573 3.898 -1.419) 6.947 7.347 ( -2.876 2.434 -0.656) 3.824 7.816 ( 4.809 -7.858 -7.981) 12.189 8.085 ( -14.660 -3.695 18.009) 23.514 8.263 ( -6.967 -3.152 -2.191) 7.954 8.456 ( -9.797 -4.373 3.497) 11.284 8.959 ( -5.134 -6.544 2.123) 8.584 10.184 ( 0.645 3.145 -7.964) 8.587 10.815 ( 6.605 -2.773 2.109) 7.467 11.431 ( -7.130 5.284 9.025) 12.657 12.068 ( 2.555 -2.834 6.402) 7.453 12.221 ( 4.119 3.718 -1.622) 5.781 12.857 ( -4.624 -1.872 9.057) 10.340 14.511 ( -1.389 0.428 -9.853) 9.960 15.158 ( -3.102 -5.942 -7.763) 10.256 22.400 ( -0.197 -1.197 -1.204) 1.709 22.878 ( -6.115 -10.968 -3.429) 13.017 23.238 ( 7.134 5.970 11.241) 14.591 23.571 ( 4.712 13.481 4.067) 14.849 24.459 ( 0.847 5.588 4.248) 7.071 25.153 ( -2.300 1.193 0.970) 2.767 25.293 ( -0.980 -0.991 1.258) 1.877 26.394 ( -2.909 -10.919 -6.635) 13.104 ======================= 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| 3.197 ( 7.263 19.071 -8.536) 22.121 3.658 ( -7.698 -1.710 -0.438) 7.897 3.795 ( 7.539 10.867 -1.979) 13.373 3.964 ( 4.362 5.271 8.985) 11.294 4.249 ( -2.155 17.266 10.655) 20.403 4.550 ( -2.036 12.027 4.205) 12.903 4.854 ( -31.066 0.675 0.611) 31.079 5.325 ( -4.219 5.489 -16.997) 18.353 5.589 ( 4.366 -6.054 -6.197) 9.701 5.835 ( 8.849 1.474 -12.185) 15.131 6.019 ( 4.874 -10.439 -23.589) 26.252 6.472 ( 6.288 -8.474 -20.237) 22.823 7.048 ( 6.410 8.729 26.751) 28.860 7.147 ( 0.651 6.008 -0.555) 6.069 7.330 ( -4.173 -1.084 11.085) 11.894 7.711 ( 4.869 -5.200 -1.492) 7.278 7.812 ( -0.784 -5.868 1.496) 6.107 7.970 ( -4.526 -13.773 0.790) 14.519 8.363 ( 0.743 3.701 -3.854) 5.395 8.702 ( -2.853 -8.528 -2.540) 9.344 10.286 ( -0.498 5.685 -3.988) 6.962 10.709 ( -4.774 -3.544 -1.818) 6.218 11.508 ( -0.338 5.178 7.249) 8.914 12.058 ( 3.673 -4.222 7.611) 9.447 12.373 ( -0.380 6.110 2.181) 6.499 12.726 ( -1.362 -3.788 4.455) 6.005 14.593 ( 3.978 3.038 -6.797) 8.441 14.941 ( -1.728 -8.562 -10.012) 13.287 22.400 ( 1.066 0.614 -0.225) 1.251 22.592 ( -2.974 -6.679 -3.536) 8.122 23.422 ( -2.667 7.470 8.828) 11.867 23.847 ( 3.255 3.718 9.910) 11.074 24.645 ( -6.319 15.570 -1.290) 16.853 25.146 ( -0.440 1.237 0.231) 1.333 25.216 ( -2.663 -2.410 -0.564) 3.635 26.145 ( 8.532 -16.712 -4.083) 19.203 ======================= 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| 1.401 ( -0.000 -4.937 -31.267) 31.655 1.772 ( -0.000 -33.674 -27.199) 43.287 2.962 ( -0.000 -7.888 -11.027) 13.557 3.329 ( -0.000 -14.898 -68.861) 70.454 3.619 ( 0.000 -7.662 1.424) 7.793 3.660 ( 0.000 -10.722 0.717) 10.746 4.419 ( 0.000 1.732 21.203) 21.274 4.550 ( 0.000 -10.477 20.438) 22.967 5.541 ( -0.000 1.968 -29.885) 29.950 5.786 ( -0.000 1.307 -3.888) 4.102 6.524 ( 0.000 6.398 0.402) 6.411 6.531 ( -0.000 -2.901 -4.659) 5.488 6.601 ( -0.000 -1.286 -8.969) 9.061 6.947 ( 0.000 -6.222 24.448) 25.227 7.530 ( -0.000 8.707 -4.881) 9.982 7.631 ( -0.000 -0.640 -4.614) 4.658 8.743 ( -0.000 10.092 -0.539) 10.106 8.823 ( -0.000 2.788 -0.529) 2.838 9.157 ( 0.000 22.692 7.023) 23.754 9.417 ( 0.000 5.430 7.900) 9.586 9.890 ( -0.000 -0.851 -12.025) 12.055 10.301 ( 0.000 -24.540 13.034) 27.786 11.682 ( -0.000 -2.112 -0.004) 2.112 12.161 ( 0.000 3.023 6.822) 7.461 12.198 ( 0.000 -1.322 8.581) 8.682 13.317 ( 0.000 2.263 18.137) 18.277 14.740 ( -0.000 23.536 -14.031) 27.401 15.116 ( -0.000 1.753 -14.218) 14.326 22.404 ( -0.000 0.370 -1.921) 1.956 22.711 ( 0.000 -24.244 10.404) 26.382 23.250 ( 0.000 2.880 0.861) 3.006 23.289 ( 0.000 -0.576 1.175) 1.308 24.519 ( 0.000 -1.013 9.889) 9.941 25.256 ( -0.000 1.409 -1.339) 1.944 25.329 ( 0.000 -1.886 5.938) 6.231 26.697 ( -0.000 12.876 -9.932) 16.261 ======================= 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| 1.931 ( 9.093 30.755 -22.292) 39.057 2.547 ( 30.094 10.388 -22.419) 38.938 3.260 ( 12.586 7.813 -4.512) 15.486 3.831 ( 20.912 6.460 -33.591) 40.092 3.910 ( 14.422 3.911 -9.123) 17.508 4.030 ( 14.272 12.264 -5.681) 19.656 4.454 ( -1.560 6.993 20.306) 21.533 4.796 ( 14.621 -1.949 15.037) 21.064 5.463 ( -2.645 -3.319 -26.174) 26.516 5.730 ( -2.566 -1.780 -4.123) 5.172 6.245 ( -12.628 -5.799 -0.916) 13.926 6.561 ( -4.429 -1.442 -1.998) 5.068 6.749 ( 8.722 5.210 -2.832) 10.547 7.105 ( 4.285 3.494 20.857) 21.577 7.350 ( -7.638 1.628 -6.517) 10.171 7.572 ( 2.082 -7.413 -7.140) 10.501 8.461 ( -14.015 -2.495 -1.160) 14.283 8.620 ( -10.553 -8.768 1.260) 13.778 8.661 ( -11.886 -7.829 -2.309) 14.419 9.206 ( -9.174 -5.691 6.003) 12.352 9.967 ( 1.853 4.709 -10.188) 11.376 10.759 ( 12.571 2.330 15.234) 19.888 11.771 ( -0.431 4.804 9.606) 10.749 12.076 ( -2.603 1.085 -1.738) 3.313 12.198 ( 1.974 -3.835 6.454) 7.763 13.221 ( -4.895 -2.391 16.903) 17.759 14.296 ( -8.312 -3.785 -21.579) 23.432 15.011 ( -3.882 -4.479 -14.718) 15.867 22.378 ( -0.480 -1.122 -1.631) 2.037 22.962 ( -6.763 -8.461 -1.469) 10.931 23.329 ( 13.497 9.959 19.565) 25.771 23.522 ( 8.546 10.336 4.797) 14.243 24.565 ( 1.375 2.484 8.816) 9.261 25.231 ( -3.032 2.199 -0.729) 3.816 25.349 ( 0.208 -1.003 4.209) 4.332 26.315 ( -10.229 -11.372 -14.980) 21.409 ======================= 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| 2.771 ( 13.248 26.132 -11.667) 31.536 3.338 ( 16.035 17.433 -15.443) 28.276 3.717 ( 11.061 9.500 0.876) 14.607 4.000 ( -0.309 -2.005 6.620) 6.924 4.425 ( 12.175 13.364 -12.052) 21.727 4.619 ( 5.206 13.257 9.387) 17.058 4.717 ( 9.949 13.337 -17.201) 23.931 5.057 ( 13.060 -2.260 -2.564) 13.499 5.299 ( 3.051 -8.626 -9.646) 13.295 5.607 ( -3.582 -4.257 -7.704) 9.503 5.792 ( -23.480 -1.716 -5.414) 24.157 6.304 ( -4.828 -13.447 -3.466) 14.702 7.056 ( 5.885 7.240 -0.720) 9.358 7.208 ( 4.175 1.428 0.349) 4.426 7.388 ( 2.678 3.129 5.409) 6.799 7.484 ( 4.337 -4.702 -4.552) 7.851 8.082 ( -11.620 -8.506 -1.988) 14.537 8.184 ( -12.085 -9.249 1.470) 15.289 8.372 ( -3.802 -2.958 -0.748) 4.875 8.845 ( -10.225 -9.337 2.762) 14.120 10.158 ( 3.152 9.068 -6.132) 11.391 10.813 ( -3.285 -5.715 6.109) 8.987 11.764 ( -5.895 5.314 9.261) 12.196 12.119 ( 3.950 -7.680 6.643) 10.896 12.297 ( 9.123 8.721 1.084) 12.667 13.020 ( -7.110 -5.502 14.291) 16.884 14.273 ( 4.178 3.037 -15.733) 16.559 14.789 ( -5.833 -7.251 -14.522) 17.248 22.365 ( 0.694 0.264 -0.887) 1.157 22.652 ( -6.123 -7.413 -0.841) 9.652 23.671 ( -0.681 12.292 12.198) 17.331 23.927 ( 12.179 4.047 13.656) 18.740 24.694 ( 0.698 8.690 3.077) 9.245 25.223 ( -4.872 4.521 -0.584) 6.672 25.283 ( -3.067 -2.594 1.336) 4.233 25.896 ( -0.175 -17.773 -12.206) 21.561 ======================= 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| 3.411 ( -2.572 2.572 -3.552) 5.084 3.464 ( -0.054 0.054 -6.436) 6.436 3.897 ( -5.687 5.687 -0.913) 8.094 4.126 ( 5.884 -5.884 6.093) 10.314 4.777 ( -4.117 4.117 -11.435) 12.832 4.796 ( -5.581 5.582 -2.110) 8.170 4.871 ( -12.743 12.743 5.159) 18.746 5.233 ( -4.290 4.290 -3.052) 6.791 5.270 ( -0.567 0.567 -28.526) 28.537 5.394 ( 2.123 -2.123 -3.219) 4.401 5.653 ( 5.757 -5.757 -5.592) 9.876 5.952 ( 10.120 -10.120 -6.316) 15.644 7.174 ( -2.339 2.339 -4.961) 5.963 7.335 ( 5.529 -5.529 -9.714) 12.470 7.488 ( 0.875 -0.875 3.361) 3.582 7.539 ( 2.060 -2.060 6.916) 7.504 7.813 ( -0.147 0.147 1.720) 1.733 7.859 ( 0.949 -0.949 3.822) 4.050 8.416 ( -3.367 3.367 0.330) 4.772 8.525 ( 1.925 -1.925 -1.484) 3.100 10.388 ( -6.216 6.216 -0.121) 8.792 10.589 ( 1.668 -1.668 -2.534) 3.462 11.781 ( -4.385 4.385 8.775) 10.746 12.064 ( 7.385 -7.385 4.509) 11.375 12.623 ( -3.962 3.962 9.808) 11.296 12.764 ( 2.863 -2.863 9.555) 10.377 14.474 ( -0.628 0.628 -12.129) 12.162 14.535 ( 2.239 -2.239 -15.597) 15.915 22.428 ( -0.291 0.291 0.302) 0.510 22.454 ( 0.853 -0.853 -1.298) 1.772 23.793 ( -7.831 7.831 12.723) 16.868 24.096 ( 5.438 -5.438 15.863) 17.629 24.875 ( -12.558 12.558 -7.056) 19.110 25.137 ( 1.799 -1.799 -0.979) 2.727 25.236 ( -4.171 4.171 1.978) 6.221 25.691 ( 14.674 -14.674 -7.275) 21.991 ======================= 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| 0.685 ( -0.000 -0.000 -34.051) 34.051 0.685 ( -0.000 -0.000 -34.051) 34.051 1.626 ( -0.000 -0.000 -80.552) 80.552 2.670 ( -0.000 -0.000 -7.203) 7.203 3.560 ( 0.000 0.000 0.657) 0.657 3.560 ( 0.000 0.000 0.657) 0.657 4.897 ( 0.000 0.000 23.344) 23.344 4.897 ( 0.000 0.000 23.344) 23.344 5.056 ( -0.000 -0.000 -19.071) 19.071 5.734 ( -0.000 -0.000 -2.400) 2.400 6.330 ( -0.000 -0.000 -16.774) 16.774 6.330 ( -0.000 -0.000 -16.774) 16.774 6.411 ( -0.000 -0.000 -2.792) 2.792 7.329 ( 0.000 0.000 16.103) 16.103 7.572 ( -0.000 -0.000 -1.298) 1.298 7.572 ( -0.000 -0.000 -1.298) 1.298 8.831 ( -0.000 -0.000 -1.006) 1.006 8.831 ( -0.000 -0.000 -1.006) 1.006 9.601 ( 0.000 0.000 4.322) 4.322 9.681 ( -0.000 -0.000 -7.148) 7.148 9.681 ( -0.000 -0.000 -7.148) 7.148 10.113 ( 0.000 0.000 21.055) 21.055 11.600 ( -0.000 -0.000 -3.918) 3.918 12.330 ( 0.000 0.000 5.477) 5.477 12.330 ( 0.000 0.000 5.477) 5.477 13.756 ( 0.000 0.000 22.707) 22.707 14.778 ( -0.000 -0.000 -20.811) 20.811 15.040 ( -0.000 -0.000 -0.449) 0.449 22.371 ( -0.000 -0.000 -1.537) 1.537 22.371 ( -0.000 -0.000 -1.537) 1.537 23.307 ( 0.000 0.000 1.087) 1.087 23.307 ( 0.000 0.000 1.087) 1.087 24.715 ( 0.000 0.000 9.929) 9.929 25.196 ( -0.000 -0.000 -4.617) 4.617 25.439 ( 0.000 0.000 5.618) 5.618 26.749 ( -0.000 -0.000 -4.560) 4.560 ======================= 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| 1.266 ( 21.869 21.869 -18.475) 36.025 1.489 ( 28.424 28.424 -16.858) 43.589 2.186 ( 23.369 23.369 -58.009) 66.763 2.898 ( 10.439 10.439 -5.287) 15.681 3.744 ( 8.484 8.484 1.702) 12.118 3.765 ( 9.658 9.658 0.139) 13.659 4.827 ( -4.203 -4.203 4.041) 7.188 5.039 ( 4.328 4.328 22.560) 23.376 5.109 ( 3.162 3.162 -0.388) 4.488 5.706 ( -1.519 -1.519 -2.521) 3.312 6.222 ( -5.134 -5.134 -15.056) 16.715 6.486 ( 2.636 2.636 -5.040) 6.269 6.700 ( 8.310 8.310 14.357) 18.554 7.387 ( 2.647 2.647 13.869) 14.365 7.444 ( -5.889 -5.889 -2.760) 8.774 7.471 ( -4.450 -4.450 -2.292) 6.698 8.672 ( -17.097 -17.097 -32.524) 40.527 8.698 ( -6.495 -6.495 -0.792) 9.220 8.704 ( -5.937 -5.937 -0.975) 8.452 9.476 ( -5.989 -5.989 4.084) 9.403 9.743 ( 3.083 3.083 -6.583) 7.895 10.987 ( 12.359 12.359 34.423) 38.606 11.717 ( 6.793 6.793 -0.682) 9.631 12.242 ( -6.733 -6.733 -0.915) 9.566 12.300 ( -1.496 -1.496 5.296) 5.703 13.699 ( -2.902 -2.902 22.017) 22.396 13.933 ( -15.318 -15.318 -43.433) 48.536 14.723 ( -2.662 -2.662 -20.403) 20.747 22.358 ( -0.547 -0.547 -1.311) 1.522 23.100 ( -6.242 -6.242 2.299) 9.122 23.420 ( 5.428 5.428 0.827) 7.721 23.541 ( 22.316 22.316 41.227) 51.920 24.736 ( 1.013 1.013 9.710) 9.815 25.199 ( 0.206 0.206 -4.450) 4.460 25.450 ( -0.364 -0.364 4.243) 4.274 26.176 ( -15.211 -15.211 -27.490) 34.907 ======================= 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| 2.189 ( 22.311 22.311 -10.184) 33.155 2.642 ( 26.636 26.636 -10.722) 39.165 3.239 ( 26.253 26.253 -34.189) 50.470 3.429 ( 14.873 14.873 -2.850) 21.226 4.123 ( 6.502 6.502 7.818) 12.070 4.280 ( 14.749 14.749 -0.627) 20.868 4.619 ( -3.137 -3.137 -12.682) 13.435 5.195 ( 2.494 2.494 18.652) 18.982 5.248 ( 2.227 2.227 10.849) 11.296 5.593 ( -4.219 -4.219 -3.298) 6.817 5.938 ( -8.468 -8.468 -11.407) 16.539 6.422 ( -7.310 -7.310 -2.516) 10.640 6.975 ( 6.701 6.701 8.451) 12.698 7.160 ( -6.498 -6.498 -5.971) 10.959 7.295 ( -2.762 -2.762 -4.714) 6.122 7.530 ( 3.966 3.966 9.082) 10.674 8.208 ( -8.137 -8.137 -19.370) 22.530 8.324 ( -11.452 -11.452 -0.702) 16.211 8.434 ( -5.985 -5.985 -1.397) 8.578 9.135 ( -10.419 -10.419 3.131) 15.064 9.941 ( 6.753 6.753 -4.673) 10.633 11.134 ( -4.185 -4.185 18.324) 19.256 11.908 ( -4.573 -4.573 -10.554) 12.378 12.156 ( 12.492 12.492 9.350) 19.988 12.210 ( -2.914 -2.914 4.748) 6.287 13.513 ( -6.387 -6.387 19.746) 21.713 13.831 ( 4.274 4.274 -19.106) 20.040 14.566 ( -5.008 -5.008 -18.849) 20.136 22.342 ( 0.014 0.014 -0.737) 0.737 22.786 ( -7.656 -7.656 0.147) 10.828 23.726 ( 9.229 9.229 1.147) 13.102 24.134 ( 8.749 8.749 31.075) 33.447 24.792 ( 1.674 1.674 8.100) 8.439 25.221 ( 1.019 1.019 -3.877) 4.136 25.359 ( -4.593 -4.593 -4.404) 7.847 25.689 ( -9.238 -9.238 -16.642) 21.158 ======================= 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| 3.009 ( 17.329 17.329 -8.165) 25.832 3.400 ( 4.438 4.438 -8.916) 10.904 3.945 ( 9.999 9.999 0.990) 14.175 4.078 ( -1.397 -1.397 4.220) 4.660 4.243 ( 19.984 19.984 -20.135) 34.701 4.687 ( -1.117 -1.117 -9.656) 9.784 4.876 ( 13.597 13.597 -0.234) 19.231 5.185 ( -1.743 -1.743 8.256) 8.616 5.254 ( -2.328 -2.328 1.202) 3.505 5.342 ( -8.340 -8.340 -0.122) 11.795 5.629 ( -2.115 -2.115 -3.677) 4.740 5.969 ( -13.090 -13.090 -0.507) 18.519 7.050 ( 1.567 1.567 -6.905) 7.252 7.145 ( -0.129 -0.129 -1.429) 1.440 7.352 ( 6.195 6.195 -3.022) 9.267 7.648 ( -1.468 -1.468 3.318) 3.914 7.869 ( -6.827 -6.827 -0.942) 9.701 7.936 ( -5.080 -5.080 -5.301) 8.928 8.358 ( 3.428 3.428 -1.203) 4.996 8.682 ( -10.945 -10.945 1.374) 15.540 10.290 ( 10.379 10.379 -1.658) 14.772 10.757 ( -11.939 -11.939 3.729) 17.291 11.910 ( 3.180 3.180 0.090) 4.498 12.067 ( -3.992 -3.992 3.579) 6.684 12.693 ( 13.079 13.079 11.801) 21.941 13.174 ( -10.279 -10.279 15.878) 21.527 14.067 ( 6.516 6.516 -14.166) 16.899 14.331 ( -6.344 -6.344 -16.035) 18.374 22.380 ( 2.073 2.073 -0.140) 2.935 22.524 ( -5.075 -5.075 0.138) 7.178 24.111 ( 8.637 8.637 6.973) 14.065 24.311 ( -0.220 -0.220 21.595) 21.597 24.879 ( 3.033 3.033 0.957) 4.395 25.087 ( -7.260 -7.260 -11.866) 15.691 25.290 ( 2.436 2.436 -2.953) 4.538 25.425 ( -4.387 -4.387 -3.688) 7.218 ======================= 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| 0.386 ( 0.000 18.898 0.000) 18.898 0.770 ( 0.000 37.476 0.000) 37.476 1.338 ( 0.000 64.630 0.000) 64.630 2.725 ( 0.000 12.129 0.000) 12.129 3.647 ( 0.000 7.720 0.000) 7.720 3.687 ( 0.000 11.293 0.000) 11.293 4.808 ( -0.000 -4.815 -0.000) 4.815 5.209 ( 0.000 1.083 0.000) 1.083 5.281 ( 0.000 7.514 0.000) 7.514 5.696 ( -0.000 -1.328 -0.000) 1.328 6.067 ( -0.000 -2.389 -0.000) 2.389 6.443 ( 0.000 5.714 0.000) 5.714 7.181 ( -0.000 -11.438 -0.000) 11.438 7.437 ( -0.000 -11.641 -0.000) 11.641 7.542 ( 0.000 3.154 0.000) 3.154 7.557 ( -0.000 -0.448 -0.000) 0.448 7.904 ( 0.000 0.358 0.000) 0.358 8.716 ( -0.000 -10.091 -0.000) 10.091 8.795 ( -0.000 -2.432 -0.000) 2.432 9.581 ( -0.000 -6.156 -0.000) 6.156 9.623 ( 0.000 1.364 0.000) 1.364 11.568 ( 0.000 3.539 0.000) 3.539 11.729 ( 0.000 9.581 0.000) 9.581 12.146 ( -0.000 -19.567 -0.000) 19.567 12.401 ( 0.000 1.384 0.000) 1.384 13.138 ( 0.000 11.764 0.000) 11.764 14.083 ( -0.000 -3.640 -0.000) 3.640 14.419 ( -0.000 -1.322 -0.000) 1.322 22.351 ( -0.000 -0.378 -0.000) 0.378 23.248 ( -0.000 -6.413 -0.000) 6.413 23.327 ( 0.000 0.786 0.000) 0.786 24.267 ( 0.000 9.960 0.000) 9.960 24.793 ( -0.000 -4.721 -0.000) 4.721 25.129 ( 0.000 0.112 0.000) 0.112 25.463 ( -0.000 -3.013 -0.000) 3.013 25.763 ( 0.000 0.465 0.000) 0.465 ======================= 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| 1.535 ( 54.993 9.783 -0.000) 55.856 1.678 ( 15.436 30.971 0.000) 34.604 2.626 ( 3.869 56.567 0.000) 56.699 3.153 ( 9.216 18.341 0.000) 20.527 3.981 ( 10.609 13.325 0.000) 17.032 4.056 ( 7.084 16.173 0.000) 17.657 4.597 ( -6.894 -8.243 -0.000) 10.746 5.312 ( 5.981 1.685 -0.000) 6.214 5.453 ( 0.618 6.277 0.000) 6.308 5.624 ( -3.336 -3.320 -0.000) 4.706 5.900 ( -7.962 -5.060 -0.000) 9.434 6.496 ( -5.351 1.089 0.000) 5.461 7.052 ( 8.862 -9.706 -0.000) 13.143 7.148 ( -0.056 -13.881 -0.000) 13.882 7.434 ( -10.068 -0.146 0.000) 10.069 7.589 ( 0.113 3.107 0.000) 3.109 7.909 ( 0.163 -0.316 -0.000) 0.355 8.421 ( -2.067 -15.628 -0.000) 15.764 8.624 ( -9.357 -4.342 -0.000) 10.315 9.339 ( -5.988 -11.224 -0.000) 12.721 9.741 ( 6.866 3.107 0.000) 7.537 11.627 ( -6.269 -22.796 -0.000) 23.642 11.681 ( -1.060 8.510 0.000) 8.575 12.051 ( 8.285 13.326 0.000) 15.692 12.363 ( -6.130 1.816 0.000) 6.393 13.445 ( 7.122 8.516 0.000) 11.101 13.932 ( -4.672 -6.432 -0.000) 7.950 14.350 ( -2.423 -2.836 -0.000) 3.730 22.336 ( -0.264 -0.383 -0.000) 0.465 22.958 ( -8.682 -8.065 -0.000) 11.850 23.511 ( 11.545 2.835 -0.000) 11.888 24.544 ( 1.762 12.942 0.000) 13.061 24.748 ( 8.822 -11.073 -0.000) 14.158 25.140 ( 0.743 0.576 0.000) 0.941 25.339 ( -7.829 -0.918 0.000) 7.883 25.668 ( -6.608 -1.257 0.000) 6.726 ======================= 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| 2.564 ( 15.886 24.043 0.000) 28.817 2.776 ( 45.680 8.163 -0.000) 46.404 3.668 ( 5.497 28.999 0.000) 29.515 3.740 ( 10.671 16.787 0.000) 19.891 4.283 ( -9.238 0.731 0.000) 9.267 4.471 ( 9.815 5.948 0.000) 11.477 4.583 ( 14.328 15.218 0.000) 20.902 5.362 ( -1.426 -5.577 -0.000) 5.756 5.394 ( -9.351 -5.740 -0.000) 10.972 5.520 ( 4.408 -1.340 -0.000) 4.607 5.588 ( -9.108 -8.065 -0.000) 12.166 6.190 ( -9.677 -13.445 -0.000) 16.565 7.002 ( -2.446 2.147 0.000) 3.254 7.131 ( 4.162 -0.839 -0.000) 4.246 7.273 ( -4.187 4.400 0.000) 6.074 7.674 ( 1.866 2.218 0.000) 2.899 7.887 ( -0.666 -1.457 -0.000) 1.602 8.045 ( -7.274 -11.922 -0.000) 13.966 8.344 ( -5.628 -2.563 -0.000) 6.184 8.915 ( -9.669 -13.707 -0.000) 16.774 10.025 ( 12.554 5.470 0.000) 13.694 11.025 ( -8.024 -21.388 -0.000) 22.844 11.861 ( -0.492 10.356 0.000) 10.368 12.241 ( -8.520 0.996 0.000) 8.578 12.560 ( 13.231 14.113 0.000) 19.345 13.567 ( -4.342 -11.508 -0.000) 12.300 13.793 ( 2.312 7.104 0.000) 7.470 14.212 ( -3.954 -4.288 -0.000) 5.832 22.345 ( 1.177 0.856 0.000) 1.455 22.646 ( -6.716 -6.546 -0.000) 9.379 23.871 ( 16.881 3.420 -0.000) 17.224 24.626 ( 8.252 -19.442 -0.000) 21.121 24.811 ( -1.410 12.517 0.000) 12.596 25.148 ( -14.368 5.644 0.000) 15.437 25.195 ( 2.327 1.961 0.000) 3.043 25.489 ( -5.696 -3.437 -0.000) 6.653 ======================= 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| 3.221 ( -10.626 -8.326 -0.000) 13.499 3.221 ( 8.326 10.626 0.000) 13.499 3.988 ( 5.838 -13.811 -0.000) 14.994 3.988 ( 13.811 -5.838 0.000) 14.994 4.452 ( -5.386 -2.458 0.000) 5.920 4.452 ( 2.458 5.386 0.000) 5.920 5.145 ( -10.665 -6.888 0.000) 12.696 5.145 ( 6.888 10.665 0.000) 12.696 5.248 ( -2.750 2.695 0.000) 3.851 5.248 ( -2.695 2.750 0.000) 3.851 5.704 ( -6.240 -9.880 0.000) 11.685 5.704 ( 9.880 6.240 0.000) 11.685 7.069 ( -4.585 -1.530 0.000) 4.834 7.069 ( 1.530 4.585 0.000) 4.834 7.535 ( -13.274 -6.526 -0.000) 14.792 7.535 ( 6.526 13.274 0.000) 14.792 7.831 ( -0.587 -1.026 0.000) 1.182 7.831 ( 1.026 0.587 0.000) 1.182 8.466 ( -7.338 -10.391 -0.000) 12.721 8.466 ( 10.391 7.338 0.000) 12.721 10.466 ( -7.032 -17.299 -0.000) 18.674 10.466 ( 17.299 7.032 0.000) 18.674 12.064 ( -8.949 1.445 0.000) 9.065 12.064 ( -1.445 8.949 0.000) 9.065 13.112 ( -11.335 -13.547 -0.000) 17.664 13.112 ( 13.547 11.335 0.000) 17.664 14.019 ( -5.482 -5.054 -0.000) 7.456 14.019 ( 5.054 5.482 0.000) 7.456 22.436 ( -3.499 -3.783 -0.000) 5.153 22.436 ( 3.783 3.499 0.000) 5.153 24.294 ( 3.392 -17.832 -0.000) 18.151 24.294 ( 17.832 -3.392 0.000) 18.151 24.994 ( -10.472 8.021 0.000) 13.191 24.994 ( -8.021 10.472 0.000) 13.191 25.316 ( -2.222 -2.056 0.000) 3.027 25.316 ( 2.056 2.222 0.000) 3.027 ======================= 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| 1.024 ( 0.000 13.557 22.550) 26.312 1.898 ( 0.000 29.197 29.452) 41.471 2.896 ( 0.000 49.966 32.001) 59.335 3.090 ( 0.000 17.848 3.333) 18.157 3.857 ( -0.000 13.302 -0.999) 13.339 3.955 ( -0.000 14.653 -2.449) 14.857 4.847 ( 0.000 -5.788 14.177) 15.313 4.887 ( -0.000 -0.025 -26.379) 26.379 5.325 ( -0.000 10.348 -10.133) 14.483 5.684 ( 0.000 -2.332 2.450) 3.382 6.278 ( 0.000 -2.418 18.325) 18.484 6.509 ( -0.000 -10.517 -17.016) 20.004 6.627 ( 0.000 9.844 2.347) 10.120 7.202 ( 0.000 -11.833 4.313) 12.595 7.442 ( -0.000 4.311 -12.622) 13.338 7.565 ( 0.000 -0.145 2.355) 2.359 8.425 ( 0.000 -17.909 26.823) 32.252 8.457 ( 0.000 -15.071 2.810) 15.331 8.731 ( 0.000 -4.861 0.615) 4.900 9.364 ( -0.000 -10.798 -3.581) 11.377 9.730 ( 0.000 2.115 6.646) 6.974 11.180 ( -0.000 8.011 -27.165) 28.321 11.840 ( -0.000 12.254 -2.791) 12.568 12.010 ( 0.000 -14.263 3.966) 14.804 12.383 ( -0.000 2.352 -5.524) 6.004 13.603 ( -0.000 -7.997 -11.435) 13.953 13.827 ( 0.000 -2.208 21.372) 21.486 14.696 ( 0.000 -4.030 20.684) 21.073 22.356 ( 0.000 -0.699 1.507) 1.661 23.077 ( -0.000 -7.967 -0.767) 8.004 23.338 ( -0.000 1.533 -1.270) 1.991 23.869 ( -0.000 21.498 -36.264) 42.157 24.719 ( -0.000 -0.402 -6.702) 6.714 25.152 ( 0.000 -2.862 3.834) 4.784 25.434 ( -0.000 -2.156 -2.310) 3.160 26.071 ( 0.000 -8.531 22.477) 24.042 ======================= 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| 1.837 ( 41.788 12.277 9.669) 44.615 2.579 ( 11.354 24.165 23.585) 35.624 3.552 ( 6.944 18.782 -0.221) 20.026 3.847 ( 0.850 36.375 21.149) 42.085 4.174 ( 1.717 5.446 -7.706) 9.591 4.296 ( 10.738 13.404 -1.596) 17.248 4.691 ( -4.336 1.312 14.616) 15.301 4.992 ( 6.860 -0.894 -21.000) 22.110 5.398 ( -1.327 -2.581 -2.892) 4.097 5.596 ( -3.730 -3.161 3.227) 5.858 5.924 ( -12.477 -13.395 -0.068) 18.307 6.327 ( 0.515 -10.113 4.676) 11.154 6.926 ( 6.541 8.179 -1.267) 10.549 7.098 ( 1.082 2.604 5.609) 6.278 7.477 ( -7.726 1.273 3.609) 8.621 7.549 ( 2.110 3.668 -8.054) 9.098 8.074 ( -2.122 -13.355 8.930) 16.204 8.177 ( -1.348 -9.794 8.851) 13.269 8.519 ( -8.243 -6.422 -0.164) 10.451 9.053 ( -5.693 -13.497 -1.932) 14.775 9.857 ( 7.531 2.728 5.255) 9.580 11.054 ( -3.150 -15.965 -7.145) 17.772 11.882 ( -1.205 3.801 -4.612) 6.097 12.193 ( 7.550 12.987 -7.499) 16.789 12.376 ( -5.408 3.405 -4.666) 7.912 13.426 ( -1.826 -8.889 -15.504) 17.965 13.890 ( 1.415 6.136 14.622) 15.920 14.555 ( -3.849 -5.583 19.483) 20.630 22.341 ( 0.154 -0.317 1.130) 1.184 22.794 ( -7.478 -8.053 0.384) 10.996 23.530 ( 12.811 1.060 -2.319) 13.063 24.195 ( 6.174 2.540 -21.773) 22.774 24.755 ( 0.015 4.021 -8.710) 9.594 25.118 ( 1.861 -2.119 1.626) 3.256 25.360 ( -1.752 -3.173 -1.094) 3.786 25.880 ( -10.182 0.783 17.766) 20.492 ======================= 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| 2.913 ( 34.061 12.561 1.752) 36.345 3.239 ( 13.844 10.866 16.229) 23.940 3.756 ( -4.006 -15.281 -0.596) 15.808 4.138 ( 2.884 11.947 8.974) 15.218 4.426 ( 6.530 -4.179 9.315) 12.119 4.601 ( -6.185 2.158 5.438) 8.514 4.839 ( 11.979 9.139 -3.632) 15.499 5.026 ( 0.629 -2.758 -13.917) 14.201 5.314 ( 3.443 -6.578 -11.075) 13.333 5.455 ( -6.732 -9.759 2.286) 12.075 5.554 ( -2.987 12.087 8.525) 15.089 6.038 ( -9.773 -7.759 11.252) 16.803 7.097 ( -0.457 2.678 0.200) 2.724 7.254 ( -5.454 7.535 8.804) 12.808 7.455 ( 1.723 10.157 0.610) 10.320 7.667 ( 1.560 2.021 -3.900) 4.661 7.858 ( -3.144 -3.350 2.103) 5.052 7.955 ( -7.098 -5.502 4.099) 9.872 8.313 ( 2.969 -1.191 -0.215) 3.206 8.633 ( -7.774 -12.318 0.746) 14.585 10.138 ( 13.863 2.845 2.017) 14.295 10.598 ( -3.545 -18.612 1.899) 19.041 11.991 ( -2.973 8.235 -10.536) 13.699 12.276 ( -8.410 4.511 -1.387) 9.644 12.662 ( 11.757 8.925 -12.565) 19.385 13.146 ( -6.715 -9.242 -13.333) 17.558 14.092 ( 4.650 6.837 14.356) 16.567 14.333 ( -5.921 -5.995 16.818) 18.811 22.375 ( 2.456 1.662 0.526) 3.012 22.523 ( -4.937 -5.601 0.318) 7.473 23.807 ( 13.656 -2.990 -7.693) 15.956 24.229 ( 8.984 -11.914 -1.487) 14.995 24.845 ( -4.491 7.758 -16.853) 19.089 25.147 ( 1.749 1.273 -0.249) 2.177 25.251 ( -2.078 -3.143 -1.263) 3.974 25.730 ( -11.838 7.482 16.592) 21.712 ======================= 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| 1.742 ( 0.000 10.519 24.287) 26.467 2.981 ( 0.000 22.769 24.988) 33.806 3.446 ( -0.000 13.380 -3.658) 13.871 4.053 ( -0.000 1.918 -5.591) 5.911 4.088 ( -0.000 11.239 -4.323) 12.042 4.369 ( -0.000 1.791 -22.070) 22.143 4.428 ( 0.000 27.719 35.783) 45.264 5.127 ( 0.000 12.869 4.589) 13.663 5.488 ( 0.000 1.175 20.009) 20.044 5.704 ( 0.000 -1.520 3.911) 4.196 5.883 ( -0.000 -27.118 -7.192) 28.056 6.502 ( 0.000 -2.443 8.611) 8.951 6.887 ( 0.000 8.833 1.868) 9.028 7.133 ( -0.000 4.251 -10.217) 11.066 7.294 ( -0.000 2.913 -4.344) 5.230 7.705 ( 0.000 3.732 9.405) 10.118 8.198 ( 0.000 -13.247 4.494) 13.989 8.345 ( -0.000 -16.600 -0.848) 16.622 8.588 ( -0.000 -8.932 -2.187) 9.196 9.071 ( -0.000 -9.799 -2.199) 10.042 9.945 ( 0.000 1.680 10.280) 10.416 10.932 ( -0.000 -0.509 -6.842) 6.861 11.622 ( -0.000 -3.115 -15.087) 15.405 12.122 ( 0.000 7.213 3.018) 7.819 12.282 ( -0.000 2.422 -9.233) 9.545 13.124 ( -0.000 -6.686 -15.209) 16.614 14.232 ( 0.000 0.361 17.420) 17.424 14.975 ( 0.000 -5.079 16.437) 17.204 22.378 ( 0.000 -0.854 2.141) 2.305 22.926 ( 0.000 -9.000 2.945) 9.470 23.339 ( -0.000 1.873 -2.118) 2.827 23.652 ( -0.000 12.721 -22.522) 25.867 24.557 ( -0.000 0.929 -9.186) 9.233 25.137 ( 0.000 -2.953 1.290) 3.222 25.336 ( -0.000 -2.386 -2.033) 3.135 26.314 ( 0.000 -1.985 13.163) 13.312 ======================= 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| 2.337 ( 32.437 9.839 16.376) 37.645 3.428 ( 4.995 14.442 19.620) 24.869 3.746 ( 2.295 2.104 -8.118) 8.695 3.970 ( 5.260 -4.100 -5.078) 8.382 4.324 ( 5.497 3.669 -12.733) 14.346 4.522 ( 5.351 5.038 -14.466) 16.226 4.778 ( -0.938 2.048 9.163) 9.436 5.089 ( 0.518 -26.919 -4.165) 27.244 5.309 ( -1.922 -1.030 38.356) 38.418 5.663 ( -4.553 1.683 4.828) 6.847 5.732 ( -2.037 16.629 6.180) 17.857 6.409 ( -4.482 -3.344 9.094) 10.675 7.063 ( 2.236 4.632 -1.260) 5.296 7.321 ( 3.285 9.899 -8.322) 13.343 7.404 ( 2.461 4.670 -7.080) 8.831 7.711 ( -7.969 4.628 10.972) 14.328 7.966 ( -1.059 -8.561 0.910) 8.674 8.115 ( -0.583 -2.885 3.656) 4.694 8.318 ( -4.679 -9.860 -3.177) 11.367 8.813 ( -6.315 -8.755 2.528) 11.087 10.038 ( 5.681 1.564 7.863) 9.826 10.694 ( -1.207 -16.236 3.023) 16.559 11.718 ( 0.473 7.497 -17.865) 19.380 12.300 ( -2.912 2.608 -8.041) 8.941 12.317 ( 4.421 6.267 -4.105) 8.699 12.968 ( -2.607 -5.585 -12.366) 13.817 14.322 ( 2.081 5.809 14.297) 15.572 14.809 ( -5.029 -5.527 17.493) 19.023 22.366 ( 0.665 -0.030 1.756) 1.878 22.659 ( -5.636 -8.005 2.578) 10.124 23.459 ( 6.704 0.317 -5.965) 8.979 23.884 ( 9.858 -1.315 -11.972) 15.564 24.595 ( 0.102 2.031 -11.437) 11.616 25.120 ( 1.029 0.136 0.594) 1.196 25.264 ( -1.471 -2.842 -1.163) 3.405 26.246 ( -8.776 5.056 12.151) 15.819 ======================= 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| 3.177 ( 10.311 -10.311 6.776) 16.080 3.264 ( 11.926 -11.926 6.176) 17.961 3.727 ( 0.839 -0.839 17.445) 17.485 4.231 ( 8.909 -8.909 -15.629) 20.075 4.411 ( -3.844 3.844 -7.845) 9.544 4.517 ( 10.289 -10.289 -10.341) 17.850 4.665 ( 3.504 -3.504 -12.121) 13.094 4.815 ( 6.735 -6.735 -1.822) 9.697 5.320 ( -2.521 2.521 39.037) 39.199 5.611 ( -6.024 6.024 8.062) 11.729 6.008 ( -7.609 7.609 7.955) 13.382 6.235 ( -3.728 3.728 14.130) 15.082 7.131 ( -0.004 0.004 -0.824) 0.824 7.495 ( -2.077 2.077 -6.059) 6.734 7.511 ( 2.887 -2.887 -15.127) 15.668 7.710 ( -9.100 9.100 13.513) 18.661 7.871 ( 0.108 -0.108 -2.848) 2.852 7.935 ( -4.020 4.020 -0.220) 5.689 8.289 ( 1.687 -1.687 4.044) 4.695 8.573 ( -0.449 0.449 5.945) 5.978 10.175 ( 3.931 -3.931 3.354) 6.493 10.438 ( 7.533 -7.533 8.187) 13.436 11.813 ( -4.546 4.546 -17.270) 18.428 12.291 ( -3.651 3.651 -7.061) 8.748 12.464 ( 3.445 -3.445 -10.030) 11.150 12.854 ( -1.587 1.587 -8.595) 8.884 14.475 ( -0.469 0.469 11.655) 11.674 14.627 ( -1.959 1.959 19.638) 19.833 22.418 ( 0.532 -0.532 0.057) 0.755 22.464 ( 0.853 -0.853 3.382) 3.591 23.541 ( 3.983 -3.983 -9.316) 10.886 23.972 ( 10.772 -10.772 -3.874) 15.719 24.620 ( -1.362 1.362 -12.723) 12.868 25.169 ( -0.128 0.128 -0.913) 0.931 25.183 ( -0.298 0.298 -0.439) 0.609 26.202 ( -9.926 9.926 11.582) 18.198 ======================= 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| 2.389 ( 0.000 7.454 21.450) 22.709 3.312 ( -0.000 0.610 -22.409) 22.417 3.738 ( 0.000 9.479 10.332) 14.021 3.883 ( -0.000 -4.076 -2.240) 4.650 4.063 ( -0.000 6.100 -7.102) 9.362 4.225 ( -0.000 2.230 -8.209) 8.506 4.826 ( -0.000 -32.278 -1.614) 32.318 5.236 ( 0.000 -11.862 15.826) 19.778 5.752 ( 0.000 17.863 9.514) 20.239 5.786 ( 0.000 2.446 2.864) 3.767 6.329 ( 0.000 11.888 43.466) 45.063 6.566 ( 0.000 -1.551 3.170) 3.529 6.854 ( -0.000 6.331 -28.084) 28.789 6.992 ( -0.000 1.917 -2.234) 2.944 7.318 ( -0.000 0.403 -7.768) 7.779 7.830 ( -0.000 -9.744 -10.890) 14.613 8.047 ( 0.000 5.599 8.653) 10.307 8.210 ( 0.000 1.785 6.314) 6.562 8.313 ( -0.000 -7.475 -1.695) 7.665 8.942 ( 0.000 -4.065 2.874) 4.978 10.166 ( 0.000 0.686 8.351) 8.379 10.767 ( 0.000 -13.636 2.923) 13.946 11.403 ( -0.000 9.281 -10.935) 14.343 12.132 ( -0.000 1.252 -8.928) 9.015 12.241 ( -0.000 1.001 -1.351) 1.682 12.801 ( -0.000 -2.122 -6.185) 6.539 14.533 ( 0.000 4.160 8.110) 9.115 15.158 ( 0.000 -3.302 11.003) 11.488 22.404 ( 0.000 -0.627 1.917) 2.017 22.821 ( 0.000 -10.781 6.355) 12.514 23.328 ( -0.000 1.437 -2.413) 2.808 23.463 ( -0.000 5.721 -15.016) 16.069 24.412 ( -0.000 -0.097 -5.877) 5.878 25.121 ( 0.000 0.090 0.391) 0.401 25.267 ( 0.000 -2.206 0.059) 2.207 26.521 ( 0.000 3.827 5.811) 6.958 ======================= 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| 2.848 ( 26.565 6.883 17.081) 32.324 3.421 ( 6.845 -5.313 -16.779) 18.885 3.542 ( 3.854 -14.874 -3.305) 15.716 3.987 ( -2.409 -13.024 -6.576) 14.787 4.076 ( 1.816 -15.407 -4.567) 16.172 4.226 ( 1.134 4.629 -10.625) 11.645 4.307 ( 7.750 -3.721 -10.486) 13.560 4.996 ( 3.247 -12.567 22.852) 26.281 5.832 ( -3.220 4.920 3.038) 6.618 6.079 ( -1.270 13.638 16.191) 21.207 6.342 ( -11.317 3.332 14.771) 18.904 6.656 ( 1.404 5.100 27.353) 27.860 6.936 ( 4.522 -3.136 -31.404) 31.883 7.049 ( 3.898 -0.909 -3.223) 5.139 7.293 ( -0.819 -1.325 -16.292) 16.367 7.774 ( 0.696 2.521 -2.917) 3.918 7.964 ( -3.828 -4.073 -2.299) 6.044 8.209 ( -9.114 7.079 11.518) 16.305 8.405 ( 1.965 9.054 8.987) 12.908 8.796 ( -5.628 -3.025 7.006) 9.482 10.205 ( 2.325 0.241 6.287) 6.708 10.495 ( 2.624 -12.195 5.866) 13.784 11.588 ( -1.298 7.232 -9.774) 12.228 12.148 ( -0.565 1.193 -9.873) 9.961 12.239 ( 2.298 -3.186 -6.161) 7.307 12.780 ( -1.366 1.122 -2.570) 3.119 14.650 ( 0.717 4.868 7.347) 8.843 15.050 ( -4.316 -1.084 13.618) 14.327 22.403 ( 0.927 0.266 1.305) 1.622 22.583 ( -1.792 -7.343 5.699) 9.467 23.325 ( -0.514 0.683 -7.785) 7.832 23.641 ( 10.629 -4.464 -6.537) 13.253 24.424 ( 1.181 -0.544 -6.747) 6.871 25.143 ( 0.672 0.903 0.052) 1.127 25.216 ( -1.378 -0.953 0.713) 1.821 26.558 ( -7.300 7.802 5.870) 12.190 ======================= 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| 2.834 ( -13.003 13.003 19.353) 26.696 3.246 ( -18.978 18.978 16.700) 31.611 3.534 ( -9.606 9.606 3.937) 14.143 3.914 ( -1.969 1.969 -1.387) 3.111 4.282 ( -10.704 10.704 0.533) 15.147 4.303 ( -10.162 10.162 -16.184) 21.644 4.390 ( -12.088 12.088 -9.630) 19.621 5.284 ( -11.766 11.766 49.782) 52.490 5.701 ( 7.634 -7.634 6.547) 12.626 5.844 ( 6.876 -6.876 7.634) 12.363 6.258 ( -1.416 1.416 10.647) 10.833 6.418 ( 7.507 -7.507 -3.031) 11.041 6.764 ( -3.701 3.701 -19.191) 19.892 6.932 ( -6.410 6.410 2.705) 9.460 7.543 ( 2.691 -2.691 7.913) 8.781 7.552 ( 1.801 -1.801 3.755) 4.538 8.204 ( 10.111 -10.111 -20.341) 24.864 8.310 ( 11.277 -11.277 -3.010) 16.230 8.514 ( 5.762 -5.762 1.177) 8.233 8.935 ( 7.495 -7.495 -5.973) 12.166 10.232 ( -2.994 2.994 6.690) 7.917 10.662 ( -3.981 3.981 -2.713) 6.249 11.626 ( -0.307 0.307 -10.406) 10.415 11.972 ( 1.706 -1.706 -3.577) 4.315 12.220 ( -4.603 4.603 1.984) 6.805 12.889 ( 3.757 -3.757 -9.758) 11.111 14.550 ( 2.664 -2.664 11.471) 12.074 15.107 ( 5.483 -5.483 5.756) 9.657 22.384 ( 0.604 -0.604 1.098) 1.391 22.798 ( 7.357 -7.357 -1.361) 10.493 23.245 ( -10.868 10.868 -9.907) 18.286 23.664 ( -5.675 5.675 -0.547) 8.045 24.533 ( -7.045 7.045 -3.410) 10.531 25.236 ( 0.006 -0.006 -3.908) 3.908 25.262 ( 0.030 -0.030 -1.719) 1.720 26.284 ( 13.126 -13.126 8.460) 20.400 ======================= 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| 2.622 ( -0.000 -2.188 -19.915) 20.035 3.035 ( 0.000 3.529 8.335) 9.051 3.376 ( -0.000 -19.818 -19.272) 27.644 3.908 ( -0.000 -21.642 -0.292) 21.644 3.930 ( -0.000 -8.240 -10.851) 13.625 4.078 ( -0.000 3.121 -4.655) 5.604 4.188 ( 0.000 -13.199 8.492) 15.695 5.518 ( 0.000 -5.673 27.741) 28.315 5.872 ( -0.000 3.471 -1.325) 3.715 6.022 ( -0.000 -4.414 -33.330) 33.620 6.346 ( -0.000 7.206 -4.405) 8.446 6.604 ( 0.000 0.339 2.042) 2.070 6.838 ( -0.000 0.117 -23.692) 23.692 6.894 ( -0.000 -3.670 -4.974) 6.181 7.337 ( 0.000 11.584 20.150) 23.243 7.883 ( 0.000 4.939 19.204) 19.828 7.922 ( -0.000 -6.457 -5.250) 8.322 8.474 ( 0.000 11.336 4.311) 12.128 8.571 ( 0.000 9.277 9.322) 13.152 8.995 ( 0.000 0.174 6.678) 6.680 10.258 ( -0.000 0.051 -0.799) 0.801 10.542 ( 0.000 -12.864 1.768) 12.985 11.497 ( -0.000 8.935 -0.538) 8.951 12.017 ( -0.000 -0.499 -2.337) 2.390 12.119 ( -0.000 -5.245 -3.041) 6.063 12.810 ( 0.000 2.613 4.344) 5.070 14.729 ( 0.000 7.488 0.394) 7.498 15.284 ( 0.000 0.063 4.504) 4.505 22.426 ( 0.000 -0.107 0.981) 0.987 22.728 ( 0.000 -12.558 7.549) 14.652 23.303 ( -0.000 0.469 -1.919) 1.976 23.309 ( -0.000 2.564 -8.166) 8.559 24.332 ( -0.000 -1.221 -0.486) 1.314 25.148 ( 0.000 0.684 1.268) 1.441 25.257 ( 0.000 -0.852 1.855) 2.042 26.699 ( 0.000 7.886 0.049) 7.886 ======================= 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| 2.847 ( 11.186 -11.186 -27.671) 31.874 2.943 ( 16.359 -16.359 -25.906) 34.733 3.234 ( 4.090 -4.090 9.009) 10.706 3.369 ( 8.365 -8.365 15.859) 19.785 3.853 ( 10.160 -10.160 -11.811) 18.599 4.132 ( -2.799 2.799 -3.852) 5.524 4.163 ( -0.870 0.870 -6.493) 6.609 5.441 ( 5.797 -5.797 38.147) 39.018 5.911 ( -1.976 1.976 -1.879) 3.368 5.953 ( 5.745 -5.745 -50.900) 51.544 6.474 ( -6.560 6.560 -1.340) 9.373 6.539 ( -4.019 4.019 4.606) 7.316 6.853 ( 2.902 -2.902 -6.434) 7.631 6.868 ( 0.735 -0.735 -21.501) 21.526 7.535 ( -4.671 4.671 25.971) 26.797 7.754 ( -1.442 1.442 -3.743) 4.262 7.962 ( 0.998 -0.998 17.224) 17.282 8.604 ( -8.052 8.052 7.502) 13.636 8.692 ( -4.395 4.395 4.622) 7.746 8.969 ( -2.115 2.115 10.918) 11.320 10.266 ( 0.381 -0.381 -0.925) 1.071 10.393 ( 6.039 -6.039 0.621) 8.563 11.599 ( -2.862 2.862 -0.362) 4.063 12.002 ( -0.095 0.095 -4.146) 4.148 12.067 ( 3.214 -3.214 -2.444) 5.161 12.838 ( -1.381 1.381 4.904) 5.279 14.831 ( -3.951 3.951 2.425) 6.091 15.267 ( -2.123 2.123 5.538) 6.300 22.422 ( -0.209 0.209 0.470) 0.555 22.576 ( 6.200 -6.200 6.275) 10.782 23.222 ( -3.688 3.688 -5.692) 7.720 23.441 ( 5.887 -5.887 -3.227) 8.929 24.324 ( 1.225 -1.225 -0.919) 1.961 25.155 ( 0.588 -0.588 1.638) 1.837 25.247 ( -0.644 0.644 1.596) 1.838 26.780 ( -6.792 6.792 0.837) 9.642 ======================= 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| 3.253 ( -1.796 9.936 5.300) 11.404 3.672 ( -1.653 13.263 -1.470) 13.447 3.731 ( -5.610 10.929 6.082) 13.708 3.879 ( 4.098 -0.350 0.072) 4.114 4.139 ( 0.070 19.069 -0.700) 19.082 4.490 ( -6.409 13.088 1.691) 14.671 4.871 ( -35.031 -0.008 -2.824) 35.144 5.472 ( 21.600 -2.134 0.121) 21.706 5.711 ( 1.503 -2.592 -2.972) 4.221 6.176 ( -2.393 -8.103 -8.743) 12.158 6.297 ( -3.908 2.071 -18.617) 19.135 6.405 ( 1.625 8.602 34.569) 35.660 6.843 ( 0.010 -1.968 16.172) 16.291 7.017 ( -1.568 -1.629 -5.947) 6.362 7.266 ( 5.484 4.002 -11.677) 13.507 7.653 ( 1.362 -3.748 0.511) 4.020 7.829 ( 0.135 -7.378 1.859) 7.610 8.016 ( 5.395 -14.022 -5.200) 15.898 8.420 ( 3.047 1.915 -1.147) 3.777 8.750 ( 1.475 -8.672 -2.245) 9.078 10.332 ( -0.750 4.028 0.018) 4.098 10.722 ( -2.538 -4.622 0.018) 5.273 11.458 ( 1.090 7.478 -2.077) 7.837 11.952 ( 0.720 -4.074 2.154) 4.664 12.345 ( -3.304 5.705 1.002) 6.668 12.702 ( 2.042 -2.968 -1.838) 4.044 14.647 ( 1.374 2.084 1.535) 2.930 15.060 ( 1.681 -8.775 -1.714) 9.098 22.397 ( 0.130 -0.097 0.479) 0.506 22.660 ( 1.155 -8.638 -2.517) 9.071 23.313 ( -3.676 9.271 0.842) 10.009 23.725 ( 0.239 2.917 2.163) 3.640 24.662 ( -5.928 17.569 -0.243) 18.544 25.154 ( 1.421 1.281 -1.162) 2.239 25.239 ( -1.419 -1.740 -1.563) 2.736 26.170 ( 6.929 -18.075 1.515) 19.417 ======================= 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| 2.014 ( -0.000 -3.079 -30.117) 30.274 2.325 ( -0.000 -28.955 -28.000) 40.279 3.186 ( -0.000 0.291 -8.450) 8.455 3.572 ( 0.000 -10.452 1.976) 10.637 3.602 ( 0.000 -14.076 6.187) 15.376 4.128 ( 0.000 2.478 6.202) 6.679 4.173 ( 0.000 -3.388 4.686) 5.782 4.736 ( -0.000 -11.120 -59.840) 60.864 5.867 ( -0.000 1.548 -3.922) 4.216 6.086 ( 0.000 -3.258 5.871) 6.715 6.246 ( -0.000 6.413 -2.098) 6.747 6.621 ( -0.000 -0.036 -3.358) 3.359 6.671 ( 0.000 0.841 2.765) 2.890 6.708 ( -0.000 -3.245 -3.613) 4.856 7.626 ( -0.000 8.006 -3.821) 8.872 7.735 ( -0.000 -2.009 -5.140) 5.519 8.645 ( 0.000 9.574 29.549) 31.061 8.774 ( 0.000 8.094 8.297) 11.591 8.813 ( 0.000 3.558 1.910) 4.038 9.228 ( 0.000 3.732 10.867) 11.491 10.132 ( -0.000 -0.291 -10.768) 10.772 10.266 ( -0.000 -12.305 -4.775) 13.199 11.652 ( 0.000 1.896 2.430) 3.082 12.040 ( 0.000 -1.049 6.055) 6.145 12.042 ( 0.000 -1.284 4.067) 4.265 13.019 ( 0.000 1.784 11.705) 11.840 14.890 ( -0.000 11.328 -2.574) 11.616 15.306 ( -0.000 1.439 -4.641) 4.859 22.432 ( -0.000 0.206 -0.623) 0.656 22.584 ( 0.000 -13.496 4.182) 14.130 23.258 ( -0.000 2.053 -1.835) 2.753 23.280 ( -0.000 -0.190 -0.438) 0.477 24.357 ( 0.000 -1.147 5.689) 5.803 25.204 ( 0.000 -0.254 4.178) 4.185 25.280 ( 0.000 -0.223 0.817) 0.847 26.831 ( -0.000 8.407 -3.855) 9.248 ======================= 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| 3.035 ( 8.577 18.830 -13.844) 24.896 3.588 ( 13.160 10.243 -9.547) 19.216 3.696 ( 5.324 10.712 1.065) 12.009 3.905 ( -0.871 -1.214 2.767) 3.144 4.296 ( -2.105 21.580 13.764) 25.683 4.480 ( 7.721 13.054 0.488) 15.174 4.962 ( 30.390 -2.025 5.983) 31.039 5.330 ( -13.798 4.600 -20.392) 25.048 5.658 ( 8.313 -3.457 -26.845) 28.315 5.720 ( -6.662 -2.711 -3.777) 8.124 6.087 ( -13.426 -2.773 -19.621) 23.936 6.386 ( 2.656 -10.515 -8.326) 13.673 6.881 ( 8.040 7.290 24.890) 27.153 7.072 ( 6.385 7.011 -0.383) 9.491 7.405 ( -4.734 2.853 -1.791) 5.811 7.631 ( 3.712 -9.520 -6.377) 12.044 7.968 ( -12.030 -7.587 16.051) 21.446 8.096 ( -8.452 -12.180 2.224) 14.992 8.406 ( -4.489 -0.435 -2.015) 4.940 8.794 ( -6.012 -9.011 2.280) 11.070 10.278 ( 1.337 5.882 -5.053) 7.869 10.734 ( 2.107 -5.012 1.845) 5.742 11.571 ( -4.771 7.939 8.615) 12.650 11.986 ( 2.881 -5.450 5.158) 8.038 12.320 ( 4.672 5.913 -1.699) 7.725 12.798 ( -4.791 -3.985 7.915) 10.074 14.533 ( 1.257 1.960 -9.755) 10.029 15.007 ( -4.316 -8.303 -7.005) 11.689 22.383 ( 0.468 -0.200 -0.880) 1.017 22.673 ( -5.037 -8.655 -0.886) 10.053 23.416 ( 4.495 10.238 10.636) 15.431 23.755 ( 4.480 3.924 4.850) 7.681 24.663 ( 4.252 14.275 0.324) 14.898 25.191 ( -3.024 2.572 2.393) 4.635 25.267 ( -1.356 -1.192 0.988) 2.058 26.086 ( -4.072 -18.583 -6.866) 20.225 ======================= 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| 3.453 ( -3.938 3.938 -0.732) 5.617 3.579 ( 1.184 -1.184 -5.363) 5.618 3.897 ( -1.093 1.093 0.901) 1.790 3.987 ( 2.640 -2.640 7.019) 7.950 4.740 ( -15.050 15.050 4.296) 21.713 4.827 ( -9.489 9.489 2.776) 13.703 4.840 ( -9.225 9.225 -1.244) 13.105 5.338 ( 9.745 -9.745 -1.640) 13.878 5.587 ( -8.854 8.854 -10.990) 16.660 5.806 ( 4.827 -4.827 -14.093) 15.659 5.873 ( 1.533 -1.533 -22.330) 22.435 6.239 ( 12.318 -12.318 -28.778) 33.640 7.225 ( -2.335 2.335 24.260) 24.484 7.262 ( 0.215 -0.215 17.245) 17.248 7.274 ( -5.268 5.268 -4.270) 8.587 7.568 ( 9.110 -9.110 -9.038) 15.737 7.743 ( 0.846 -0.846 5.870) 5.990 7.766 ( 2.462 -2.462 2.875) 4.515 8.435 ( -2.584 2.584 -1.835) 4.089 8.564 ( 3.440 -3.440 -2.275) 5.370 10.406 ( -5.037 5.037 -1.338) 7.248 10.622 ( 4.135 -4.135 -0.639) 5.883 11.636 ( -7.113 7.113 4.854) 11.169 11.945 ( 6.525 -6.525 6.399) 11.229 12.497 ( -4.318 4.318 3.360) 6.970 12.643 ( 2.908 -2.908 2.859) 5.009 14.658 ( -1.717 1.717 -5.972) 6.447 14.789 ( 4.305 -4.305 -9.433) 11.227 22.422 ( -0.766 0.766 0.367) 1.144 22.490 ( 2.388 -2.388 -2.121) 3.988 23.576 ( -6.748 6.748 8.370) 12.694 23.824 ( 4.576 -4.576 10.357) 12.213 25.017 ( -15.560 15.560 -6.117) 22.840 25.159 ( 0.207 -0.207 -1.216) 1.251 25.187 ( -2.427 2.427 2.348) 4.159 25.785 ( 16.814 -16.814 -2.227) 23.883 ======================= 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| 1.350 ( -0.000 -0.000 -32.638) 32.638 1.350 ( -0.000 -0.000 -32.638) 32.638 2.878 ( -0.000 -0.000 -13.568) 13.568 3.185 ( -0.000 -0.000 -75.499) 75.499 3.540 ( 0.000 0.000 1.708) 1.708 3.540 ( 0.000 0.000 1.708) 1.708 4.438 ( 0.000 0.000 20.622) 20.622 4.438 ( 0.000 0.000 20.622) 20.622 5.562 ( -0.000 -0.000 -29.979) 29.979 5.799 ( -0.000 -0.000 -3.962) 3.962 6.492 ( -0.000 -0.000 -5.301) 5.301 6.596 ( -0.000 -0.000 -8.637) 8.637 6.596 ( -0.000 -0.000 -8.637) 8.637 6.867 ( 0.000 0.000 29.624) 29.624 7.625 ( -0.000 -0.000 -4.004) 4.004 7.625 ( -0.000 -0.000 -4.004) 4.004 8.851 ( -0.000 -0.000 -0.731) 0.731 8.851 ( -0.000 -0.000 -0.731) 0.731 9.473 ( 0.000 0.000 8.432) 8.432 9.550 ( 0.000 0.000 34.583) 34.583 9.881 ( -0.000 -0.000 -12.346) 12.346 9.881 ( -0.000 -0.000 -12.346) 12.346 11.662 ( -0.000 -0.000 -1.715) 1.715 12.184 ( 0.000 0.000 8.516) 8.516 12.184 ( 0.000 0.000 8.516) 8.516 13.340 ( 0.000 0.000 18.407) 18.407 15.045 ( 0.000 0.000 0.275) 0.275 15.135 ( -0.000 -0.000 -14.268) 14.268 22.408 ( -0.000 -0.000 -1.880) 1.880 22.408 ( -0.000 -0.000 -1.880) 1.880 23.284 ( 0.000 0.000 1.037) 1.037 23.284 ( 0.000 0.000 1.037) 1.037 24.507 ( 0.000 0.000 10.024) 10.024 25.266 ( -0.000 -0.000 -2.114) 2.114 25.309 ( 0.000 0.000 6.670) 6.670 26.851 ( -0.000 -0.000 -4.951) 4.951 ======================= 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| 2.464 ( 18.656 18.656 -16.910) 31.338 2.916 ( 23.989 23.989 -15.876) 37.457 3.466 ( 11.921 11.921 -2.997) 17.123 3.982 ( 3.259 3.259 5.623) 7.271 4.091 ( 17.489 17.489 -38.621) 45.862 4.323 ( 15.673 15.673 -8.523) 23.747 4.618 ( 6.687 6.687 12.971) 16.053 4.808 ( 5.999 5.999 15.240) 17.442 5.370 ( -5.401 -5.401 -21.355) 22.680 5.677 ( -3.229 -3.229 -5.323) 7.013 6.109 ( -8.667 -8.667 -6.214) 13.742 6.452 ( -8.333 -8.333 0.095) 11.785 6.898 ( 8.417 8.417 0.073) 11.903 7.178 ( 2.422 2.422 15.115) 15.498 7.385 ( -0.843 -0.843 -4.865) 5.009 7.423 ( -1.987 -1.987 -7.488) 7.998 8.335 ( -11.317 -11.317 -0.064) 16.005 8.435 ( -10.766 -10.766 0.870) 15.251 8.465 ( -7.094 -7.094 -3.355) 10.579 9.049 ( -9.391 -9.391 5.246) 14.279 10.073 ( 5.088 5.088 -8.189) 10.901 10.810 ( 2.219 2.219 12.603) 12.988 11.860 ( 0.816 0.816 11.953) 12.008 12.087 ( -2.390 -2.390 6.905) 7.688 12.145 ( 4.182 4.182 -5.575) 8.128 13.146 ( -5.055 -5.055 16.069) 17.588 14.238 ( -0.946 -0.946 -19.377) 19.424 14.905 ( -5.601 -5.601 -14.201) 16.261 22.362 ( -0.359 -0.359 -1.125) 1.234 22.792 ( -7.762 -7.762 -0.752) 11.003 23.583 ( 11.674 11.674 23.031) 28.337 23.694 ( 7.809 7.809 1.922) 11.210 24.635 ( 3.958 3.958 6.833) 8.833 25.272 ( 0.589 0.589 -0.943) 1.258 25.323 ( -1.251 -1.251 4.343) 4.689 26.045 ( -12.939 -12.939 -15.628) 24.063 ======================= 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| 3.174 ( 15.491 15.491 -7.927) 23.297 3.573 ( 1.536 1.536 -7.072) 7.398 3.917 ( 8.231 8.231 1.931) 11.800 3.971 ( 1.708 1.708 5.155) 5.693 4.674 ( 9.459 9.459 -10.181) 16.811 4.928 ( 0.145 0.145 -7.468) 7.471 4.994 ( 15.410 15.410 -12.084) 24.919 5.045 ( 7.303 7.303 -6.095) 11.993 5.146 ( -0.301 -0.301 2.013) 2.058 5.510 ( -5.410 -5.410 -12.967) 15.056 5.730 ( -7.818 -7.818 -8.529) 13.964 5.976 ( -13.601 -13.601 -0.210) 19.236 7.202 ( 4.836 4.836 -3.535) 7.699 7.209 ( 1.383 1.383 -7.152) 7.415 7.413 ( 2.201 2.201 -2.775) 4.170 7.509 ( 3.296 3.296 10.538) 11.523 7.883 ( -8.337 -8.337 -0.115) 11.791 7.983 ( -9.566 -9.566 2.900) 13.835 8.378 ( 2.594 2.594 -1.171) 3.850 8.648 ( -9.461 -9.461 1.723) 13.491 10.341 ( 7.968 7.968 -3.249) 11.728 10.676 ( -7.422 -7.422 3.672) 11.120 11.862 ( 1.545 1.545 5.481) 5.901 11.971 ( -3.165 -3.165 5.650) 7.208 12.498 ( 10.215 10.215 6.042) 15.658 12.879 ( -8.152 -8.152 12.447) 16.966 14.364 ( 5.847 5.847 -14.218) 16.448 14.640 ( -7.147 -7.147 -13.638) 16.975 22.386 ( 1.816 1.816 -0.446) 2.607 22.524 ( -5.104 -5.104 -0.294) 7.224 23.904 ( 4.291 4.291 18.433) 19.406 23.933 ( 2.918 2.918 9.850) 10.679 24.891 ( 8.615 8.615 -2.261) 12.391 25.210 ( -5.051 -5.051 -1.663) 7.334 25.328 ( 2.513 2.513 -0.330) 3.569 25.557 ( -9.887 -9.887 -8.314) 16.267 ======================= 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| 0.763 ( 0.000 18.210 0.000) 18.210 1.511 ( 0.000 35.363 0.000) 35.363 2.590 ( 0.000 57.906 0.000) 57.906 3.056 ( 0.000 19.507 0.000) 19.507 3.867 ( 0.000 13.588 0.000) 13.588 3.983 ( 0.000 16.512 0.000) 16.512 4.673 ( -0.000 -8.083 -0.000) 8.083 5.244 ( 0.000 2.356 0.000) 2.356 5.449 ( 0.000 6.657 0.000) 6.657 5.656 ( -0.000 -2.491 -0.000) 2.491 6.001 ( -0.000 -4.000 -0.000) 4.000 6.605 ( 0.000 9.991 0.000) 9.991 6.878 ( -0.000 -18.440 -0.000) 18.440 7.147 ( -0.000 -14.410 -0.000) 14.410 7.545 ( -0.000 -0.661 -0.000) 0.661 7.595 ( 0.000 2.068 0.000) 2.068 7.906 ( -0.000 -0.224 -0.000) 0.224 8.442 ( -0.000 -15.933 -0.000) 15.933 8.723 ( -0.000 -4.614 -0.000) 4.614 9.401 ( -0.000 -11.330 -0.000) 11.330 9.662 ( 0.000 2.402 0.000) 2.402 11.686 ( -0.000 -24.876 -0.000) 24.876 11.701 ( 0.000 9.272 0.000) 9.272 11.966 ( 0.000 13.224 0.000) 13.224 12.440 ( 0.000 2.387 0.000) 2.387 13.364 ( 0.000 9.586 0.000) 9.586 13.980 ( -0.000 -6.043 -0.000) 6.043 14.378 ( -0.000 -2.762 -0.000) 2.762 22.340 ( -0.000 -0.675 -0.000) 0.675 23.086 ( -0.000 -9.130 -0.000) 9.130 23.351 ( 0.000 1.615 0.000) 1.615 24.529 ( 0.000 15.081 0.000) 15.081 24.640 ( -0.000 -10.363 -0.000) 10.363 25.132 ( 0.000 0.296 0.000) 0.296 25.409 ( -0.000 -1.923 -0.000) 1.923 25.759 ( -0.000 -0.985 -0.000) 0.985 ======================= 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| 1.752 ( 49.504 11.337 -0.000) 50.786 2.297 ( 9.740 29.500 0.000) 31.067 3.554 ( 7.062 20.424 0.000) 21.611 3.629 ( 0.391 38.484 0.000) 38.486 4.275 ( 8.662 13.609 0.000) 16.132 4.351 ( 7.377 11.180 0.000) 13.394 4.450 ( -6.473 -3.320 -0.000) 7.275 5.347 ( 2.857 0.733 -0.000) 2.950 5.440 ( 1.805 -7.139 -0.000) 7.363 5.549 ( -5.094 -3.826 -0.000) 6.371 5.784 ( -9.868 -6.573 -0.000) 11.857 6.351 ( -6.353 -16.462 -0.000) 17.645 6.978 ( 9.902 3.580 -0.000) 10.529 7.010 ( 0.736 3.007 0.000) 3.096 7.437 ( -8.570 0.594 0.000) 8.591 7.641 ( 1.135 1.978 0.000) 2.280 7.893 ( 0.016 -1.322 -0.000) 1.322 8.111 ( -0.973 -13.542 -0.000) 13.577 8.519 ( -8.420 -5.848 -0.000) 10.252 9.074 ( -5.626 -14.637 -0.000) 15.681 9.804 ( 8.306 3.102 -0.000) 8.866 11.134 ( -3.117 -25.113 -0.000) 25.305 11.899 ( -2.379 12.361 0.000) 12.588 12.334 ( 8.329 14.107 0.000) 16.383 12.413 ( -7.285 2.914 0.000) 7.846 13.539 ( 4.121 -1.577 -0.000) 4.412 13.832 ( -3.549 -1.213 0.000) 3.751 14.280 ( -2.576 -4.062 -0.000) 4.810 22.329 ( 0.454 -0.298 -0.000) 0.543 22.792 ( -7.275 -8.327 -0.000) 11.057 23.552 ( 13.484 1.436 -0.000) 13.560 24.462 ( 6.861 -15.963 -0.000) 17.375 24.840 ( -1.152 15.433 0.000) 15.476 25.158 ( 1.231 1.446 0.000) 1.899 25.339 ( -4.546 -0.090 0.000) 4.547 25.640 ( -7.947 -1.129 0.000) 8.026 ======================= 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| 2.937 ( 42.049 7.652 -0.000) 42.740 3.024 ( 9.959 20.217 0.000) 22.537 3.769 ( -6.133 -8.493 -0.000) 10.476 3.953 ( 0.717 -8.258 -0.000) 8.289 4.368 ( 9.399 -4.237 -0.000) 10.310 4.557 ( -7.126 13.164 0.000) 14.969 4.890 ( 14.036 14.423 0.000) 20.125 5.320 ( -0.202 4.018 0.000) 4.024 5.335 ( -7.665 1.195 0.000) 7.758 5.401 ( -10.035 -10.688 -0.000) 14.661 5.521 ( 5.969 1.676 -0.000) 6.200 5.869 ( -6.836 -16.615 -0.000) 17.967 7.127 ( -6.539 6.804 0.000) 9.437 7.130 ( -1.065 1.753 0.000) 2.051 7.444 ( 2.036 12.911 0.000) 13.071 7.701 ( -0.377 0.419 0.000) 0.564 7.849 ( -0.659 -2.099 -0.000) 2.200 7.887 ( -6.575 -3.786 -0.000) 7.587 8.315 ( 2.424 0.029 -0.000) 2.425 8.625 ( -7.702 -14.469 -0.000) 16.391 10.118 ( 15.620 3.809 -0.000) 16.078 10.580 ( -4.049 -21.589 -0.000) 21.965 12.101 ( -2.892 12.686 0.000) 13.011 12.284 ( -10.898 2.943 0.000) 11.288 12.830 ( 13.136 12.107 0.000) 17.865 13.307 ( -6.890 -13.556 -0.000) 15.207 13.927 ( 3.548 5.926 0.000) 6.907 14.119 ( -4.261 -4.692 -0.000) 6.338 22.370 ( 2.768 1.626 0.000) 3.210 22.521 ( -4.768 -5.818 -0.000) 7.522 23.893 ( 18.285 -0.701 -0.000) 18.298 24.226 ( 4.871 -19.316 -0.000) 19.921 25.079 ( -2.347 11.459 0.000) 11.697 25.229 ( -7.464 1.268 0.000) 7.571 25.258 ( 1.564 5.790 0.000) 5.998 25.439 ( -9.360 -0.589 0.000) 9.378 ======================= 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| 1.310 ( 0.000 14.283 17.557) 22.633 2.468 ( 0.000 26.849 23.799) 35.878 3.476 ( 0.000 19.396 -0.344) 19.399 3.841 ( 0.000 39.745 21.154) 45.024 4.153 ( -0.000 15.248 -2.370) 15.431 4.179 ( -0.000 5.171 -6.588) 8.375 4.761 ( 0.000 -1.214 20.207) 20.244 4.899 ( -0.000 1.446 -28.476) 28.513 5.411 ( -0.000 -4.730 -1.699) 5.026 5.634 ( 0.000 -2.417 2.884) 3.763 6.159 ( -0.000 -20.677 -18.793) 27.941 6.221 ( 0.000 -3.216 19.282) 19.549 6.851 ( 0.000 11.773 1.456) 11.863 7.086 ( 0.000 2.053 5.890) 6.237 7.521 ( -0.000 3.372 -9.976) 10.530 7.569 ( 0.000 0.696 3.984) 4.045 8.095 ( 0.000 -14.747 8.827) 17.187 8.189 ( 0.000 -10.587 10.545) 14.943 8.610 ( -0.000 -7.021 -0.297) 7.027 9.113 ( -0.000 -13.557 -1.803) 13.677 9.778 ( 0.000 2.544 6.038) 6.552 11.085 ( -0.000 -16.633 -7.104) 18.087 11.896 ( -0.000 4.488 -7.599) 8.826 12.111 ( -0.000 13.559 -5.652) 14.690 12.436 ( -0.000 2.764 -5.662) 6.301 13.440 ( -0.000 -8.365 -13.379) 15.779 13.879 ( 0.000 5.289 13.700) 14.685 14.597 ( 0.000 -5.630 20.249) 21.017 22.340 ( 0.000 -0.862 1.467) 1.701 22.893 ( 0.000 -9.863 0.692) 9.887 23.377 ( -0.000 2.285 -1.484) 2.725 24.121 ( -0.000 2.346 -22.340) 22.462 24.757 ( -0.000 6.198 -9.847) 11.635 25.098 ( 0.000 -1.853 1.235) 2.227 25.377 ( -0.000 -3.238 -1.549) 3.589 25.990 ( 0.000 -0.583 18.429) 18.438 ======================= 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| 2.075 ( 40.515 10.978 9.304) 42.995 3.034 ( 6.562 19.872 16.766) 26.815 3.848 ( -2.335 -1.979 -3.349) 4.537 4.036 ( 5.700 1.514 -0.354) 5.908 4.383 ( -2.209 1.005 15.840) 16.025 4.592 ( 9.585 12.830 0.027) 16.015 4.726 ( -4.070 5.603 6.736) 9.661 4.992 ( 2.877 0.893 -22.316) 22.519 5.238 ( 2.323 -9.198 -7.624) 12.171 5.564 ( -3.284 -0.865 5.256) 6.257 5.682 ( -8.236 -5.617 0.458) 9.979 6.156 ( -1.661 -7.005 15.753) 17.320 7.091 ( 0.727 7.533 -1.696) 7.756 7.296 ( 1.004 14.893 4.405) 15.563 7.519 ( -6.259 3.042 4.340) 8.201 7.613 ( 2.450 2.556 -5.451) 6.499 7.883 ( 0.163 -4.534 3.804) 5.921 8.024 ( 0.166 -5.179 6.636) 8.419 8.372 ( -6.171 -8.038 -1.941) 10.318 8.773 ( -5.450 -13.665 1.386) 14.777 9.910 ( 7.914 2.484 4.528) 9.451 10.650 ( -1.573 -21.197 1.337) 21.298 12.051 ( -2.498 10.660 -12.278) 16.451 12.402 ( -1.218 5.994 -6.243) 8.740 12.477 ( 3.490 7.343 -8.289) 11.611 13.239 ( -2.625 -9.081 -13.183) 16.222 14.022 ( 2.190 6.469 13.784) 15.383 14.434 ( -3.725 -6.169 18.712) 20.052 22.336 ( 1.354 -0.090 1.125) 1.763 22.628 ( -4.874 -8.305 0.786) 9.661 23.548 ( 10.632 0.856 -2.981) 11.075 24.073 ( 5.760 -11.549 -6.190) 14.314 24.921 ( -2.517 9.521 -20.233) 22.502 25.106 ( 1.562 1.166 0.508) 2.014 25.293 ( -1.524 -3.320 -1.383) 3.906 25.938 ( -7.805 4.568 18.318) 20.428 ======================= 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| 3.065 ( 13.275 -13.275 3.444) 19.087 3.223 ( 19.242 -19.242 1.061) 27.233 3.377 ( -1.515 1.515 10.135) 10.359 4.166 ( 0.088 -0.088 30.755) 30.755 4.494 ( -2.231 2.231 -7.137) 7.804 4.576 ( -1.178 1.178 -0.894) 1.891 4.922 ( 2.678 -2.678 -9.030) 9.792 5.020 ( -1.138 1.138 -16.592) 16.670 5.116 ( 8.995 -8.995 -18.892) 22.776 5.429 ( -4.916 4.916 8.819) 11.230 5.788 ( -6.067 6.067 14.469) 16.822 5.943 ( -0.634 0.634 16.141) 16.166 7.157 ( -3.365 3.365 -2.185) 5.236 7.410 ( -8.420 8.420 10.909) 16.149 7.630 ( -2.671 2.671 -3.314) 5.025 7.690 ( 0.551 -0.551 -3.889) 3.967 7.880 ( -0.291 0.291 1.512) 1.567 7.888 ( -5.546 5.546 3.691) 8.668 8.277 ( 4.596 -4.596 -2.315) 6.900 8.459 ( 1.908 -1.908 5.560) 6.180 10.142 ( 5.756 -5.756 -0.199) 8.143 10.286 ( 7.851 -7.851 6.636) 12.935 12.155 ( -7.101 7.101 -14.674) 17.781 12.380 ( -5.527 5.527 -1.684) 7.996 12.722 ( 3.929 -3.929 -16.159) 17.088 13.042 ( -0.311 0.311 -8.095) 8.107 14.216 ( -0.268 0.268 13.261) 13.267 14.225 ( -0.514 0.515 18.594) 18.608 22.414 ( 1.087 -1.087 0.292) 1.564 22.420 ( 1.263 -1.263 1.181) 2.141 23.717 ( 6.116 -6.116 -8.220) 11.933 23.967 ( 11.296 -11.296 3.468) 16.347 24.991 ( -4.881 4.881 -22.783) 23.806 25.188 ( -0.114 0.114 -0.825) 0.841 25.195 ( -0.681 0.681 -0.750) 1.220 25.899 ( -8.562 8.562 18.704) 22.281 ======================= 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| 1.956 ( 0.000 10.245 21.162) 23.511 3.382 ( 0.000 16.378 22.151) 27.548 3.684 ( -0.000 9.121 -13.186) 16.034 3.944 ( -0.000 -13.334 -2.847) 13.634 4.261 ( -0.000 7.218 -11.588) 13.652 4.466 ( -0.000 6.281 -17.813) 18.888 4.791 ( 0.000 5.795 8.826) 10.559 5.084 ( -0.000 -29.712 -3.843) 29.960 5.333 ( 0.000 0.376 39.257) 39.259 5.703 ( 0.000 1.686 5.210) 5.476 5.765 ( 0.000 14.487 4.425) 15.148 6.446 ( 0.000 -3.015 9.718) 10.175 7.039 ( -0.000 5.824 -2.465) 6.325 7.287 ( -0.000 8.992 -10.482) 13.810 7.376 ( -0.000 5.012 -5.426) 7.387 7.813 ( 0.000 6.952 12.613) 14.402 7.962 ( 0.000 -9.603 1.887) 9.787 8.106 ( 0.000 -5.555 2.379) 6.043 8.381 ( -0.000 -11.092 -3.871) 11.748 8.882 ( 0.000 -8.659 2.967) 9.154 9.980 ( 0.000 1.638 9.248) 9.392 10.706 ( 0.000 -17.542 2.845) 17.772 11.711 ( -0.000 9.172 -19.185) 21.264 12.273 ( -0.000 6.430 -2.182) 6.790 12.330 ( -0.000 2.190 -9.854) 10.094 12.994 ( -0.000 -5.623 -12.598) 13.796 14.301 ( 0.000 5.411 14.546) 15.520 14.862 ( 0.000 -5.774 18.096) 18.995 22.360 ( 0.000 -0.863 2.235) 2.396 22.727 ( 0.000 -10.175 3.187) 10.663 23.382 ( -0.000 2.289 -2.761) 3.586 23.774 ( -0.000 -0.675 -15.072) 15.087 24.597 ( -0.000 3.195 -13.178) 13.560 25.110 ( 0.000 0.435 0.813) 0.923 25.279 ( -0.000 -2.806 -1.209) 3.056 26.338 ( 0.000 3.721 12.644) 13.180 ======================= 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| 2.520 ( 32.298 7.961 15.066) 36.517 3.360 ( -4.846 -30.828 6.436) 31.863 3.688 ( 1.440 6.330 17.962) 19.099 3.970 ( 13.416 0.084 -17.013) 21.666 4.390 ( -0.047 -11.714 -13.766) 18.076 4.488 ( 2.162 -4.281 -16.770) 17.442 4.588 ( 2.616 1.176 -17.858) 18.087 4.788 ( -2.264 -5.491 -0.519) 5.962 5.372 ( -2.479 3.947 44.472) 44.715 5.726 ( -4.384 4.634 7.595) 9.919 6.056 ( -0.154 12.881 12.245) 17.772 6.341 ( -4.275 -3.171 12.367) 13.463 7.126 ( 0.288 1.978 -4.457) 4.885 7.422 ( 3.831 0.584 -16.789) 17.230 7.515 ( 0.463 3.620 -6.847) 7.759 7.836 ( -0.714 4.277 1.630) 4.632 7.878 ( -5.419 4.111 8.607) 10.970 8.093 ( -7.215 -7.094 -0.986) 10.166 8.218 ( 4.674 6.678 8.420) 11.719 8.654 ( -5.384 -6.861 7.159) 11.283 10.065 ( 5.142 1.016 6.856) 8.631 10.363 ( 1.156 -14.583 6.592) 16.045 11.880 ( -1.739 7.022 -18.909) 20.246 12.348 ( -1.905 2.073 -8.905) 9.339 12.388 ( 2.815 0.856 -8.767) 9.248 12.897 ( -1.820 -1.352 -8.769) 9.058 14.440 ( 2.115 4.986 13.415) 14.467 14.709 ( -3.992 -3.769 19.824) 20.571 22.369 ( 2.348 0.278 1.865) 3.012 22.501 ( -2.401 -7.206 2.702) 8.062 23.466 ( 3.205 0.386 -6.223) 7.010 23.761 ( 8.224 -8.785 -4.728) 12.929 24.652 ( -1.276 2.843 -16.297) 16.592 25.149 ( 0.760 1.859 -0.568) 2.087 25.219 ( -1.574 -1.272 -0.876) 2.205 26.373 ( -6.306 6.753 12.812) 15.796 ======================= 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| 2.533 ( 0.000 6.480 18.372) 19.482 3.307 ( -0.000 -0.721 -25.805) 25.815 3.554 ( 0.000 -19.130 3.869) 19.517 4.015 ( -0.000 -21.532 -9.802) 23.658 4.061 ( 0.000 -7.040 4.037) 8.116 4.204 ( -0.000 -0.798 -15.845) 15.865 4.219 ( -0.000 5.618 -9.216) 10.793 4.968 ( 0.000 -13.550 19.885) 24.062 5.863 ( 0.000 4.466 2.423) 5.081 6.093 ( 0.000 14.679 14.209) 20.429 6.536 ( 0.000 -1.277 5.025) 5.184 6.566 ( 0.000 9.680 41.380) 42.497 6.890 ( -0.000 -2.761 -31.818) 31.937 7.001 ( -0.000 -0.640 -5.764) 5.800 7.302 ( -0.000 -1.132 -15.869) 15.910 7.767 ( -0.000 1.743 -1.630) 2.386 8.008 ( -0.000 -7.208 -3.313) 7.933 8.341 ( 0.000 8.037 13.062) 15.337 8.342 ( 0.000 10.285 8.754) 13.506 8.862 ( 0.000 -3.941 6.908) 7.953 10.179 ( 0.000 0.558 7.583) 7.603 10.470 ( 0.000 -13.476 5.256) 14.464 11.599 ( -0.000 8.332 -9.886) 12.929 12.152 ( -0.000 0.767 -10.138) 10.167 12.218 ( -0.000 -2.536 -6.562) 7.035 12.794 ( -0.000 0.899 -2.759) 2.902 14.641 ( 0.000 5.600 8.155) 9.892 15.098 ( 0.000 -2.237 13.852) 14.031 22.392 ( 0.000 -0.539 2.286) 2.348 22.605 ( 0.000 -9.882 4.878) 11.021 23.358 ( -0.000 1.452 -3.411) 3.707 23.495 ( -0.000 -1.846 -9.890) 10.061 24.416 ( -0.000 0.511 -8.205) 8.221 25.136 ( 0.000 0.862 0.048) 0.863 25.231 ( 0.000 -1.001 0.621) 1.178 26.635 ( 0.000 6.684 6.453) 9.291 ======================= 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| 2.951 ( 10.791 -10.791 15.661) 21.867 2.986 ( 12.638 -12.638 17.191) 24.799 3.411 ( 6.535 -6.535 -27.227) 28.752 3.512 ( 10.617 -10.617 -26.445) 30.410 4.172 ( -5.891 5.891 6.068) 10.307 4.176 ( 4.661 -4.661 -19.080) 20.186 4.356 ( -2.759 2.759 -11.903) 12.527 4.780 ( 7.925 -7.925 21.714) 24.436 5.914 ( -2.798 2.798 2.000) 4.433 6.310 ( -7.291 7.291 22.860) 25.078 6.405 ( -5.201 5.201 6.389) 9.743 6.714 ( 0.299 -0.299 34.828) 34.830 6.849 ( 3.619 -3.619 -34.452) 34.831 7.011 ( 2.363 -2.363 -5.595) 6.517 7.285 ( -0.201 0.201 -17.688) 17.690 7.815 ( -0.492 0.492 -2.613) 2.703 7.888 ( 1.914 -1.914 -1.324) 3.013 8.392 ( -8.744 8.744 13.533) 18.332 8.562 ( -4.198 4.198 8.372) 10.263 8.757 ( 0.066 -0.066 10.375) 10.375 10.202 ( 0.628 -0.628 6.174) 6.238 10.309 ( 5.626 -5.626 7.123) 10.679 11.689 ( -2.695 2.695 -9.101) 9.867 12.163 ( -0.288 0.288 -10.798) 10.806 12.185 ( 1.529 -1.529 -8.942) 9.199 12.805 ( -1.036 1.036 -1.577) 2.152 14.716 ( -1.550 1.550 8.777) 9.047 15.057 ( -1.375 1.375 15.272) 15.395 22.402 ( 0.745 -0.745 1.422) 1.770 22.465 ( 3.473 -3.473 4.815) 6.878 23.347 ( -1.614 1.614 -6.538) 6.925 23.520 ( 6.329 -6.329 -4.338) 9.947 24.424 ( -0.291 0.291 -9.388) 9.397 25.146 ( 0.361 -0.361 -0.435) 0.670 25.221 ( -0.868 0.868 0.752) 1.439 26.701 ( -5.528 5.528 7.107) 10.566 ======================= 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| 2.582 ( -0.000 -1.529 -24.916) 24.963 2.879 ( -0.000 -26.251 -27.345) 37.906 3.125 ( 0.000 5.025 10.168) 11.342 3.376 ( 0.000 -18.463 14.961) 23.764 3.729 ( -0.000 -9.665 -16.777) 19.362 4.160 ( -0.000 3.637 -7.452) 8.292 4.177 ( -0.000 2.003 -5.501) 5.855 5.378 ( 0.000 -6.210 39.403) 39.890 5.891 ( -0.000 -6.149 -52.028) 52.390 5.930 ( -0.000 2.011 -2.189) 2.973 6.527 ( 0.000 8.722 1.456) 8.842 6.618 ( 0.000 1.028 3.079) 3.246 6.819 ( -0.000 -3.290 -7.314) 8.021 6.848 ( -0.000 -0.085 -23.536) 23.536 7.568 ( 0.000 11.235 22.538) 25.183 7.820 ( -0.000 -3.462 -3.371) 4.832 7.914 ( 0.000 -2.502 24.136) 24.265 8.694 ( 0.000 8.881 4.881) 10.134 8.729 ( 0.000 5.790 7.119) 9.177 8.997 ( 0.000 -0.042 11.792) 11.792 10.259 ( -0.000 0.040 -1.143) 1.144 10.334 ( -0.000 -7.205 -0.077) 7.205 11.625 ( -0.000 3.691 -0.776) 3.772 12.007 ( -0.000 -0.411 -3.435) 3.460 12.031 ( -0.000 -2.988 -3.476) 4.584 12.852 ( 0.000 1.403 5.084) 5.274 14.870 ( 0.000 5.401 4.272) 6.887 15.294 ( 0.000 0.921 5.895) 5.967 22.424 ( 0.000 -0.084 1.406) 1.408 22.510 ( 0.000 -8.158 3.557) 8.900 23.312 ( -0.000 0.375 -2.775) 2.800 23.324 ( -0.000 -0.443 -4.642) 4.663 24.312 ( -0.000 -0.624 -1.535) 1.657 25.148 ( 0.000 -0.485 1.438) 1.517 25.255 ( 0.000 0.419 1.489) 1.547 26.853 ( 0.000 6.259 1.696) 6.484 ======================= 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| 3.432 ( -6.668 6.668 3.294) 9.989 3.664 ( 3.075 -3.075 -2.440) 4.987 3.879 ( -0.307 0.307 0.209) 0.482 3.881 ( -1.496 1.496 2.887) 3.580 4.683 ( -14.461 14.461 1.183) 20.485 4.795 ( -14.043 14.043 -0.669) 19.872 4.880 ( -10.757 10.757 -2.453) 15.409 5.327 ( 13.028 -13.028 2.268) 18.563 5.684 ( 0.915 -0.915 -1.279) 1.820 5.923 ( 10.173 -10.173 -1.842) 14.504 6.471 ( -10.727 10.727 -31.379) 34.854 6.588 ( -5.890 5.890 36.373) 37.314 6.777 ( 3.358 -3.358 28.906) 29.293 6.903 ( 8.141 -8.141 -29.220) 31.406 7.355 ( -4.676 4.676 -3.864) 7.659 7.594 ( 2.725 -2.725 5.779) 6.946 7.713 ( 2.980 -2.980 1.463) 4.462 7.763 ( 8.446 -8.446 -6.306) 13.507 8.457 ( -1.709 1.709 0.231) 2.428 8.603 ( 4.918 -4.918 -1.409) 7.097 10.425 ( -4.248 4.248 -0.141) 6.009 10.621 ( 4.428 -4.428 0.282) 6.268 11.609 ( -6.205 6.205 -2.283) 9.067 11.853 ( 4.810 -4.810 2.147) 7.133 12.461 ( -4.845 4.845 0.901) 6.910 12.630 ( 3.557 -3.557 -1.268) 5.188 14.703 ( -2.981 2.981 1.531) 4.485 14.899 ( 5.959 -5.959 -1.483) 8.557 22.412 ( -1.306 1.306 0.642) 1.956 22.527 ( 4.255 -4.255 -1.195) 6.135 23.491 ( -6.919 6.919 -0.450) 9.795 23.706 ( 3.212 -3.212 1.395) 4.751 25.045 ( -15.857 15.857 3.302) 22.667 25.185 ( -0.014 0.014 -1.377) 1.378 25.211 ( -1.332 1.332 -4.632) 5.000 25.785 ( 16.880 -16.880 2.120) 23.965 ======================= 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| 1.982 ( -0.000 -0.000 -30.841) 30.841 1.982 ( -0.000 -0.000 -30.841) 30.841 3.201 ( -0.000 -0.000 -18.640) 18.640 3.448 ( 0.000 0.000 8.976) 8.976 3.448 ( 0.000 0.000 8.976) 8.976 4.156 ( 0.000 0.000 5.867) 5.867 4.156 ( 0.000 0.000 5.867) 5.867 4.609 ( -0.000 -0.000 -66.935) 66.935 5.882 ( -0.000 -0.000 -4.087) 4.087 6.051 ( 0.000 0.000 12.750) 12.750 6.317 ( -0.000 -0.000 -5.753) 5.753 6.619 ( -0.000 -0.000 -7.331) 7.331 6.676 ( -0.000 -0.000 -0.197) 0.197 6.676 ( -0.000 -0.000 -0.197) 0.197 7.714 ( -0.000 -0.000 -4.387) 4.387 7.714 ( -0.000 -0.000 -4.387) 4.387 8.758 ( 0.000 0.000 44.621) 44.621 8.849 ( 0.000 0.000 1.289) 1.289 8.849 ( 0.000 0.000 1.289) 1.289 9.268 ( 0.000 0.000 12.113) 12.113 10.129 ( -0.000 -0.000 -11.017) 11.017 10.129 ( -0.000 -0.000 -11.017) 11.017 11.668 ( 0.000 0.000 0.724) 0.724 12.029 ( 0.000 0.000 5.823) 5.823 12.029 ( 0.000 0.000 5.823) 5.823 13.037 ( 0.000 0.000 11.916) 11.916 15.017 ( 0.000 0.000 2.748) 2.748 15.325 ( -0.000 -0.000 -4.505) 4.505 22.434 ( -0.000 -0.000 -0.491) 0.491 22.434 ( -0.000 -0.000 -0.491) 0.491 23.278 ( -0.000 -0.000 -0.698) 0.698 23.278 ( -0.000 -0.000 -0.698) 0.698 24.345 ( 0.000 0.000 5.582) 5.582 25.196 ( 0.000 0.000 4.348) 4.348 25.281 ( 0.000 0.000 0.380) 0.380 26.925 ( -0.000 -0.000 -2.052) 2.052 ======================= 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| 3.323 ( 11.017 11.017 -6.988) 17.075 3.664 ( -2.870 -2.870 -2.254) 4.643 3.876 ( 5.401 5.401 1.695) 7.823 3.900 ( 2.515 2.515 2.133) 4.147 4.691 ( 10.910 10.910 1.584) 15.510 4.867 ( 11.800 11.800 6.132) 17.779 4.935 ( 11.117 11.117 3.152) 16.035 5.248 ( -11.673 -11.673 -5.931) 17.542 5.669 ( -1.714 -1.714 -2.899) 3.779 5.737 ( 8.919 8.919 -36.999) 39.090 5.992 ( -11.105 -11.105 -4.344) 16.295 6.142 ( -6.736 -6.736 -30.347) 31.807 7.058 ( 9.911 9.911 23.420) 27.294 7.231 ( 7.407 7.407 3.068) 10.915 7.437 ( -4.964 -4.964 1.864) 7.263 7.460 ( -1.842 -1.842 -6.646) 7.138 7.803 ( -7.317 -7.317 11.635) 15.571 7.858 ( -9.331 -9.331 2.941) 13.520 8.422 ( 1.819 1.819 -2.776) 3.784 8.623 ( -7.159 -7.159 0.878) 10.163 10.402 ( 5.324 5.324 -2.383) 7.898 10.627 ( -4.698 -4.698 1.197) 6.750 11.716 ( 3.756 3.756 7.641) 9.306 11.870 ( -3.345 -3.345 3.625) 5.960 12.450 ( 6.314 6.314 0.017) 8.930 12.698 ( -5.587 -5.587 5.876) 9.847 14.598 ( 4.448 4.448 -8.812) 10.827 14.846 ( -6.949 -6.949 -6.699) 11.893 22.398 ( 1.605 1.605 -0.740) 2.388 22.533 ( -5.129 -5.129 -0.350) 7.263 23.605 ( 6.497 6.497 10.887) 14.246 23.761 ( -1.001 -1.001 6.471) 6.624 24.960 ( 12.128 12.128 -4.325) 17.689 25.210 ( -1.533 -1.533 0.972) 2.375 25.297 ( 2.894 2.894 3.277) 5.243 25.704 ( -14.752 -14.752 -5.930) 21.688 ======================= 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| 1.119 ( 0.000 16.723 0.000) 16.723 2.194 ( 0.000 31.818 0.000) 31.818 3.478 ( 0.000 21.243 0.000) 21.243 3.626 ( 0.000 41.281 0.000) 41.281 4.178 ( 0.000 16.540 0.000) 16.540 4.279 ( 0.000 9.568 0.000) 9.568 4.520 ( -0.000 -4.643 -0.000) 4.643 5.307 ( 0.000 3.851 0.000) 3.851 5.429 ( -0.000 -9.666 -0.000) 9.666 5.598 ( -0.000 -3.092 -0.000) 3.092 5.909 ( -0.000 -5.035 -0.000) 5.035 6.432 ( -0.000 -25.478 -0.000) 25.478 6.836 ( 0.000 12.501 0.000) 12.501 7.000 ( 0.000 2.970 0.000) 2.970 7.533 ( -0.000 -0.418 -0.000) 0.418 7.630 ( 0.000 1.394 0.000) 1.394 7.892 ( -0.000 -1.251 -0.000) 1.251 8.119 ( -0.000 -14.549 -0.000) 14.549 8.611 ( -0.000 -6.326 -0.000) 6.326 9.132 ( -0.000 -14.851 -0.000) 14.851 9.716 ( 0.000 2.891 0.000) 2.891 11.164 ( -0.000 -26.027 -0.000) 26.027 11.927 ( 0.000 12.472 0.000) 12.472 12.246 ( 0.000 14.029 0.000) 14.029 12.494 ( 0.000 2.855 0.000) 2.855 13.488 ( 0.000 1.255 0.000) 1.255 13.872 ( -0.000 -3.148 -0.000) 3.148 14.308 ( -0.000 -4.101 -0.000) 4.101 22.325 ( -0.000 -0.829 -0.000) 0.829 22.887 ( -0.000 -10.266 -0.000) 10.266 23.392 ( 0.000 2.402 0.000) 2.402 24.386 ( -0.000 -14.092 -0.000) 14.092 24.852 ( 0.000 15.970 0.000) 15.970 25.145 ( 0.000 1.392 0.000) 1.392 25.378 ( -0.000 -1.652 -0.000) 1.652 25.733 ( -0.000 -1.149 -0.000) 1.149 ======================= 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| 1.981 ( 44.947 10.921 -0.000) 46.255 2.854 ( 6.208 24.857 0.000) 25.620 3.928 ( 2.458 10.487 0.000) 10.771 3.940 ( -7.300 -3.999 -0.000) 8.323 4.193 ( 5.606 -18.996 -0.000) 19.805 4.632 ( 10.153 15.552 0.000) 18.573 4.668 ( -3.629 19.762 0.000) 20.092 5.288 ( 1.808 2.249 0.000) 2.886 5.432 ( 3.213 3.110 0.000) 4.471 5.480 ( -5.488 -2.478 -0.000) 6.022 5.610 ( -11.055 -12.060 -0.000) 16.360 5.941 ( 0.545 -19.804 -0.000) 19.812 7.120 ( 1.502 8.840 0.000) 8.967 7.229 ( -2.042 14.757 0.000) 14.898 7.473 ( -4.329 4.036 0.000) 5.919 7.672 ( 1.681 1.229 0.000) 2.082 7.856 ( -0.015 -2.270 -0.000) 2.270 7.925 ( 1.573 -3.984 -0.000) 4.283 8.391 ( -6.705 -6.625 -0.000) 9.426 8.759 ( -5.016 -16.033 -0.000) 16.799 9.865 ( 8.790 2.835 -0.000) 9.236 10.637 ( -1.755 -23.167 -0.000) 23.234 12.161 ( -2.468 12.951 0.000) 13.184 12.475 ( -7.211 3.124 0.000) 7.859 12.606 ( 8.299 12.306 0.000) 14.843 13.386 ( -1.308 -11.079 -0.000) 11.156 13.886 ( 0.628 4.541 0.000) 4.584 14.189 ( -2.530 -4.677 -0.000) 5.317 22.325 ( 1.623 -0.090 -0.000) 1.625 22.621 ( -4.621 -8.491 -0.000) 9.667 23.578 ( 11.983 1.217 -0.000) 12.045 24.132 ( 3.763 -16.008 -0.000) 16.444 25.089 ( 0.682 5.670 0.000) 5.711 25.257 ( -0.834 11.132 0.000) 11.163 25.308 ( -1.747 -3.153 -0.000) 3.605 25.640 ( -8.268 1.337 0.000) 8.375 ======================= 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| 3.078 ( -5.154 -34.140 -0.000) 34.527 3.078 ( 34.140 5.154 -0.000) 34.527 3.578 ( 0.470 -3.915 0.000) 3.943 3.578 ( 3.915 -0.470 0.000) 3.943 4.578 ( -15.113 -8.733 -0.000) 17.454 4.578 ( 8.733 15.113 0.000) 17.454 5.145 ( -7.044 -9.736 0.000) 12.017 5.145 ( 9.736 7.044 0.000) 12.017 5.422 ( -3.980 3.978 0.000) 5.627 5.422 ( -3.978 3.980 0.000) 5.627 5.592 ( -0.543 -5.171 0.000) 5.200 5.592 ( 5.171 0.543 0.000) 5.200 7.236 ( -7.106 5.805 0.000) 9.176 7.236 ( -5.805 7.106 0.000) 9.176 7.695 ( -4.979 -0.241 0.000) 4.985 7.695 ( 0.241 4.979 0.000) 4.985 7.850 ( -5.692 -0.957 0.000) 5.772 7.850 ( 0.957 5.692 0.000) 5.772 8.353 ( -2.431 -10.035 -0.000) 10.325 8.353 ( 10.035 2.431 0.000) 10.325 10.182 ( -1.870 -16.291 -0.000) 16.398 10.182 ( 16.291 1.870 -0.000) 16.398 12.349 ( -9.650 4.743 0.000) 10.753 12.349 ( -4.743 9.650 0.000) 10.753 13.036 ( -4.690 -9.409 0.000) 10.513 13.036 ( 9.409 4.690 0.000) 10.513 14.031 ( -3.909 -3.414 0.000) 5.190 14.031 ( 3.414 3.909 0.000) 5.190 22.410 ( -2.261 -4.989 -0.000) 5.478 22.410 ( 4.989 2.261 0.000) 5.478 23.864 ( 3.565 -13.988 -0.000) 14.435 23.864 ( 13.988 -3.565 0.000) 14.435 25.197 ( -2.227 -3.246 -0.000) 3.936 25.197 ( 3.246 2.227 0.000) 3.936 25.471 ( -8.626 6.686 0.000) 10.913 25.471 ( -6.686 8.626 0.000) 10.913 ======================= 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| 1.588 ( 0.000 12.796 14.456) 19.306 2.968 ( 0.000 21.775 16.855) 27.536 3.846 ( -0.000 16.238 -4.305) 16.799 3.991 ( -0.000 -19.031 -1.852) 19.121 4.449 ( -0.000 13.567 -6.828) 15.188 4.454 ( 0.000 7.046 25.298) 26.261 4.775 ( 0.000 5.162 9.614) 10.912 4.950 ( -0.000 3.484 -28.347) 28.560 5.218 ( -0.000 -8.862 -5.460) 10.409 5.598 ( 0.000 -0.776 4.715) 4.778 5.791 ( -0.000 -13.059 -4.704) 13.880 6.151 ( 0.000 -3.570 19.848) 20.167 7.082 ( -0.000 10.463 -1.623) 10.588 7.279 ( 0.000 15.029 2.961) 15.318 7.578 ( -0.000 2.261 -7.630) 7.958 7.605 ( 0.000 3.222 7.333) 8.010 7.874 ( 0.000 -6.007 3.604) 7.005 8.017 ( 0.000 -6.477 7.368) 9.810 8.446 ( -0.000 -9.123 -2.393) 9.432 8.832 ( 0.000 -13.685 1.879) 13.814 9.829 ( 0.000 2.455 5.384) 5.918 10.665 ( 0.000 -21.800 1.167) 21.831 12.078 ( -0.000 11.025 -13.480) 17.414 12.362 ( -0.000 10.602 -8.519) 13.601 12.492 ( -0.000 2.661 -5.914) 6.485 13.264 ( -0.000 -8.727 -12.641) 15.360 14.000 ( 0.000 6.140 13.345) 14.690 14.474 ( 0.000 -6.331 19.496) 20.498 22.322 ( 0.000 -0.852 1.413) 1.650 22.686 ( 0.000 -10.229 1.124) 10.291 23.429 ( -0.000 2.744 -1.758) 3.259 24.012 ( -0.000 -10.262 -8.090) 13.067 24.945 ( -0.000 9.111 -20.916) 22.814 25.090 ( 0.000 1.841 0.955) 2.074 25.308 ( -0.000 -3.324 -1.399) 3.606 26.021 ( 0.000 3.321 18.628) 18.921 ======================= 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| 2.275 ( 38.946 8.523 8.952) 40.860 3.275 ( -4.296 -38.838 6.460) 39.605 3.354 ( 2.029 7.292 5.021) 9.083 4.217 ( 4.119 1.398 4.819) 6.492 4.314 ( 1.682 6.730 19.080) 20.302 4.778 ( -1.292 -1.042 -9.884) 10.022 4.795 ( -0.884 -1.100 -5.798) 5.967 5.016 ( 1.118 -2.950 -15.040) 15.367 5.037 ( 1.172 -1.029 -24.377) 24.427 5.548 ( -5.476 2.084 9.371) 11.052 5.782 ( 2.443 9.387 15.751) 18.498 6.036 ( -4.254 -5.027 18.785) 19.906 7.223 ( -2.895 5.564 -5.369) 8.256 7.586 ( -6.632 9.583 9.562) 15.075 7.615 ( 1.333 7.419 -3.878) 8.477 7.649 ( 1.499 1.069 -3.274) 3.757 7.854 ( 1.115 0.753 1.833) 2.274 8.016 ( 0.264 4.934 6.513) 8.175 8.201 ( -1.370 -8.147 -3.985) 9.173 8.518 ( -4.624 -11.023 6.205) 13.468 9.955 ( 7.830 1.820 3.870) 8.922 10.257 ( -0.550 -16.558 3.712) 16.978 12.261 ( -3.284 9.191 -15.528) 18.341 12.483 ( -4.035 3.107 -4.898) 7.066 12.598 ( 5.757 2.924 -13.114) 14.618 13.086 ( -2.173 -5.233 -8.227) 9.990 14.142 ( 2.641 5.229 14.910) 16.019 14.315 ( -3.387 -5.308 17.869) 18.946 22.337 ( 2.921 0.182 1.164) 3.150 22.466 ( -2.128 -7.365 1.051) 7.738 23.566 ( 7.274 0.842 -3.616) 8.167 23.821 ( 3.656 -11.889 -1.529) 12.532 25.028 ( 0.236 1.042 -17.208) 17.241 25.174 ( -0.120 2.514 -3.212) 4.080 25.255 ( -2.637 1.931 -4.294) 5.396 26.050 ( -5.675 5.995 19.363) 21.049 ======================= Grid point 191 (74/90) ======================= q-point: ( 0.48 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 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| 2.146 ( 0.000 8.245 19.073) 20.779 3.410 ( 0.000 -29.934 7.141) 30.774 3.692 ( 0.000 5.237 22.456) 23.058 3.800 ( -0.000 2.740 -21.566) 21.739 4.415 ( -0.000 -26.341 -19.857) 32.987 4.433 ( -0.000 9.357 -12.674) 15.754 4.562 ( -0.000 2.920 -20.150) 20.361 4.823 ( -0.000 -4.409 -2.312) 4.978 5.402 ( 0.000 4.237 46.624) 46.816 5.772 ( 0.000 4.633 6.675) 8.125 6.057 ( 0.000 12.091 14.847) 19.148 6.383 ( 0.000 -3.179 11.018) 11.467 7.123 ( -0.000 2.722 -6.467) 7.017 7.381 ( -0.000 0.816 -17.422) 17.441 7.505 ( -0.000 5.170 -5.543) 7.580 7.833 ( -0.000 -2.606 -2.879) 3.883 7.968 ( 0.000 6.633 11.177) 12.996 8.148 ( 0.000 8.791 10.022) 13.332 8.169 ( -0.000 -8.062 -0.462) 8.075 8.719 ( 0.000 -7.568 7.414) 10.594 10.010 ( 0.000 1.286 8.367) 8.465 10.355 ( 0.000 -15.375 5.680) 16.391 11.893 ( -0.000 7.438 -19.283) 20.668 12.360 ( -0.000 2.190 -7.240) 7.563 12.369 ( -0.000 1.637 -10.549) 10.675 12.915 ( -0.000 -1.969 -9.001) 9.214 14.417 ( 0.000 5.267 13.980) 14.939 14.753 ( 0.000 -4.630 20.055) 20.582 22.344 ( 0.000 -0.696 2.292) 2.395 22.530 ( 0.000 -8.892 2.812) 9.326 23.428 ( -0.000 2.160 -3.381) 4.012 23.676 ( -0.000 -7.242 -7.657) 10.539 24.665 ( -0.000 2.868 -16.718) 16.962 25.141 ( -0.000 1.872 -0.590) 1.962 25.235 ( -0.000 -1.104 -1.024) 1.505 26.439 ( 0.000 5.671 13.268) 14.429 ======================= 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| 2.639 ( 13.346 -13.346 14.738) 23.947 2.661 ( 14.424 -14.425 14.539) 25.050 3.772 ( -1.849 1.849 22.333) 22.485 3.935 ( 5.053 -5.053 -24.337) 25.364 4.048 ( 9.977 -9.977 -22.977) 26.963 4.572 ( 0.243 -0.243 -18.394) 18.397 4.620 ( -3.591 3.591 -15.752) 16.550 4.717 ( 0.531 -0.531 -8.522) 8.555 5.446 ( -3.111 3.111 50.989) 51.178 5.821 ( -3.954 3.954 7.404) 9.279 6.230 ( -3.410 3.410 11.433) 12.408 6.298 ( -0.179 0.179 15.580) 15.582 7.154 ( -0.859 0.859 -7.838) 7.931 7.391 ( 2.461 -2.461 -18.943) 19.260 7.550 ( -0.674 0.674 -9.239) 9.288 7.862 ( -0.076 0.076 -2.051) 2.053 7.939 ( 2.648 -2.648 -3.620) 5.208 8.091 ( -8.567 8.567 15.769) 19.886 8.372 ( -3.984 3.984 10.226) 11.675 8.553 ( 1.641 -1.641 10.163) 10.425 10.067 ( 1.560 -1.560 6.443) 6.811 10.149 ( 5.436 -5.436 8.041) 11.124 11.972 ( -2.043 2.043 -19.156) 19.373 12.382 ( -1.174 1.174 -10.118) 10.253 12.387 ( 0.076 -0.076 -10.466) 10.467 12.895 ( -0.524 0.524 -6.979) 7.018 14.494 ( -0.347 0.347 13.114) 13.123 14.678 ( -0.582 0.582 22.017) 22.032 22.371 ( 1.610 -1.610 1.607) 2.787 22.386 ( 2.375 -2.375 3.088) 4.562 23.471 ( 0.071 -0.071 -5.741) 5.742 23.597 ( 6.154 -6.154 -3.060) 9.225 24.693 ( -1.152 1.152 -16.936) 17.014 25.161 ( 0.372 -0.372 -0.803) 0.960 25.227 ( -1.462 1.462 -1.845) 2.771 26.494 ( -4.643 4.643 13.684) 15.177 ======================= 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| 2.642 ( 0.000 3.970 16.186) 16.666 3.018 ( 0.000 -28.783 16.405) 33.130 3.294 ( -0.000 -0.373 -25.766) 25.769 3.457 ( -0.000 -16.486 -26.855) 31.512 4.123 ( -0.000 -3.996 -21.575) 21.942 4.251 ( 0.000 9.599 7.413) 12.128 4.365 ( -0.000 5.753 -12.240) 13.524 4.700 ( 0.000 -12.592 18.918) 22.725 5.941 ( 0.000 2.803 1.399) 3.133 6.360 ( 0.000 11.594 16.798) 20.411 6.518 ( 0.000 -0.471 7.063) 7.079 6.677 ( 0.000 0.559 39.285) 39.289 6.813 ( -0.000 -2.783 -30.202) 30.330 6.981 ( -0.000 -1.072 -8.691) 8.757 7.290 ( -0.000 -0.182 -17.666) 17.667 7.811 ( -0.000 1.522 -0.732) 1.689 7.876 ( -0.000 -4.928 -2.546) 5.547 8.516 ( 0.000 8.330 13.940) 16.239 8.558 ( 0.000 9.140 8.710) 12.625 8.776 ( 0.000 -4.655 10.409) 11.403 10.188 ( 0.000 0.310 7.073) 7.080 10.260 ( 0.000 -6.880 6.528) 9.484 11.712 ( -0.000 2.846 -8.597) 9.056 12.163 ( -0.000 0.341 -11.060) 11.065 12.175 ( -0.000 -1.169 -10.086) 10.153 12.816 ( -0.000 0.948 -1.427) 1.713 14.728 ( 0.000 2.604 9.788) 10.129 15.077 ( 0.000 0.046 15.644) 15.644 22.383 ( 0.000 -0.310 2.514) 2.533 22.441 ( 0.000 -5.886 3.280) 6.738 23.383 ( -0.000 0.923 -4.110) 4.212 23.431 ( -0.000 -3.337 -5.699) 6.604 24.428 ( -0.000 0.564 -10.154) 10.170 25.141 ( -0.000 -0.239 -0.491) 0.546 25.232 ( 0.000 0.681 0.582) 0.896 26.760 ( 0.000 4.931 7.703) 9.146 ======================= 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| 2.565 ( -0.000 -0.000 -26.211) 26.211 2.565 ( -0.000 -0.000 -26.211) 26.211 3.194 ( 0.000 0.000 13.657) 13.657 3.194 ( 0.000 0.000 13.657) 13.657 3.611 ( -0.000 -0.000 -22.259) 22.259 4.200 ( -0.000 -0.000 -8.412) 8.412 4.200 ( -0.000 -0.000 -8.412) 8.412 5.309 ( 0.000 0.000 42.144) 42.144 5.824 ( -0.000 -0.000 -54.429) 54.429 5.950 ( -0.000 -0.000 -2.497) 2.497 6.633 ( 0.000 0.000 4.128) 4.128 6.633 ( 0.000 0.000 4.128) 4.128 6.781 ( -0.000 -0.000 -8.843) 8.843 6.835 ( -0.000 -0.000 -26.922) 26.922 7.784 ( -0.000 -0.000 -2.596) 2.596 7.784 ( -0.000 -0.000 -2.596) 2.596 7.786 ( 0.000 0.000 52.632) 52.632 8.790 ( 0.000 0.000 4.739) 4.739 8.790 ( 0.000 0.000 4.739) 4.739 8.996 ( 0.000 0.000 15.102) 15.102 10.260 ( -0.000 -0.000 -1.262) 1.262 10.260 ( -0.000 -0.000 -1.262) 1.262 11.659 ( -0.000 -0.000 -0.715) 0.715 12.002 ( -0.000 -0.000 -3.843) 3.843 12.002 ( -0.000 -0.000 -3.843) 3.843 12.866 ( 0.000 0.000 5.266) 5.266 14.926 ( 0.000 0.000 6.618) 6.618 15.308 ( 0.000 0.000 6.247) 6.247 22.423 ( 0.000 0.000 1.555) 1.555 22.423 ( 0.000 0.000 1.555) 1.555 23.316 ( -0.000 -0.000 -3.081) 3.081 23.316 ( -0.000 -0.000 -3.081) 3.081 24.306 ( -0.000 -0.000 -2.061) 2.061 25.141 ( 0.000 0.000 1.273) 1.273 25.261 ( 0.000 0.000 1.334) 1.334 26.921 ( 0.000 0.000 2.636) 2.636 ======================= 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| 1.434 ( 0.000 14.158 0.000) 14.158 2.789 ( 0.000 26.420 0.000) 26.420 3.886 ( 0.000 18.223 0.000) 18.223 4.018 ( -0.000 -1.891 -0.000) 1.891 4.151 ( -0.000 -26.396 -0.000) 26.396 4.521 ( 0.000 16.973 0.000) 16.973 4.705 ( 0.000 21.300 0.000) 21.300 5.269 ( 0.000 0.532 0.000) 0.532 5.397 ( 0.000 4.864 0.000) 4.864 5.536 ( -0.000 -2.979 -0.000) 2.979 5.803 ( -0.000 -5.257 -0.000) 5.257 5.863 ( -0.000 -29.598 -0.000) 29.598 7.099 ( 0.000 13.111 0.000) 13.111 7.241 ( 0.000 17.822 0.000) 17.822 7.533 ( 0.000 0.507 0.000) 0.507 7.654 ( 0.000 1.016 0.000) 1.016 7.854 ( -0.000 -2.348 -0.000) 2.348 7.902 ( -0.000 -5.895 -0.000) 5.895 8.471 ( -0.000 -7.423 -0.000) 7.423 8.812 ( -0.000 -16.343 -0.000) 16.343 9.775 ( 0.000 2.770 0.000) 2.770 10.655 ( -0.000 -23.546 -0.000) 23.546 12.187 ( 0.000 12.745 0.000) 12.745 12.518 ( 0.000 12.358 0.000) 12.358 12.552 ( 0.000 2.803 0.000) 2.803 13.393 ( -0.000 -9.205 -0.000) 9.205 13.884 ( 0.000 3.246 0.000) 3.246 14.216 ( -0.000 -4.759 -0.000) 4.759 22.308 ( -0.000 -0.815 -0.000) 0.815 22.676 ( -0.000 -10.367 -0.000) 10.367 23.447 ( 0.000 2.885 0.000) 2.885 24.091 ( -0.000 -14.418 -0.000) 14.418 25.079 ( 0.000 3.797 0.000) 3.797 25.268 ( 0.000 12.785 0.000) 12.785 25.324 ( -0.000 -3.846 -0.000) 3.846 25.729 ( 0.000 0.938 0.000) 0.938 ======================= 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| 2.182 ( 41.997 8.637 -0.000) 42.876 3.159 ( -2.028 -19.363 -0.000) 19.469 3.456 ( 3.186 -8.904 -0.000) 9.457 3.788 ( -9.184 -8.157 -0.000) 12.284 4.332 ( 12.106 13.626 0.000) 18.227 4.853 ( -10.681 -6.530 -0.000) 12.519 4.932 ( 7.182 13.909 0.000) 15.654 5.304 ( -5.293 -11.858 -0.000) 12.986 5.431 ( 2.669 8.555 0.000) 8.961 5.470 ( -1.292 1.404 0.000) 1.908 5.493 ( 0.790 2.420 0.000) 2.545 5.679 ( -2.730 -7.287 -0.000) 7.781 7.316 ( -3.414 10.335 0.000) 10.884 7.429 ( -9.235 5.023 0.000) 10.512 7.665 ( 2.192 10.600 0.000) 10.825 7.692 ( 1.743 0.763 0.000) 1.903 7.827 ( 1.214 2.138 0.000) 2.458 7.940 ( 2.073 4.121 0.000) 4.613 8.259 ( -2.892 -6.064 -0.000) 6.719 8.440 ( -4.021 -14.982 -0.000) 15.512 9.916 ( 8.950 2.157 -0.000) 9.206 10.220 ( -1.263 -17.381 -0.000) 17.427 12.405 ( -2.030 10.667 0.000) 10.859 12.535 ( -6.650 2.636 0.000) 7.154 12.819 ( 8.042 8.519 0.000) 11.715 13.148 ( -3.203 -11.606 -0.000) 12.040 13.974 ( 1.753 3.813 0.000) 4.196 14.099 ( -2.366 -4.012 -0.000) 4.658 22.326 ( 3.111 0.158 -0.000) 3.115 22.456 ( -1.976 -7.502 -0.000) 7.758 23.603 ( 9.358 1.260 -0.000) 9.443 23.834 ( 1.124 -12.901 -0.000) 12.950 25.134 ( 2.511 0.829 -0.000) 2.644 25.224 ( -0.740 -4.511 -0.000) 4.571 25.524 ( -1.979 12.656 0.000) 12.810 25.684 ( -7.661 2.553 0.000) 8.076 ======================= 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| 1.818 ( 0.000 9.665 12.658) 15.926 3.309 ( 0.000 -7.507 13.590) 15.526 3.342 ( -0.000 -22.729 -1.339) 22.768 4.108 ( -0.000 9.267 -9.248) 13.092 4.364 ( 0.000 -4.419 35.013) 35.291 4.705 ( -0.000 11.783 -13.053) 17.585 4.885 ( -0.000 -12.401 -7.866) 14.685 5.006 ( -0.000 -1.354 -13.818) 13.884 5.022 ( -0.000 2.996 -25.849) 26.022 5.613 ( 0.000 2.314 8.404) 8.717 5.750 ( 0.000 6.565 16.976) 18.202 6.077 ( 0.000 -3.746 19.723) 20.076 7.257 ( -0.000 6.725 -6.856) 9.604 7.579 ( -0.000 11.336 -2.948) 11.713 7.613 ( -0.000 1.072 -6.387) 6.476 7.710 ( 0.000 7.131 11.972) 13.935 7.836 ( 0.000 0.074 1.951) 1.952 7.973 ( 0.000 4.757 7.111) 8.556 8.244 ( -0.000 -10.505 -4.972) 11.622 8.574 ( 0.000 -11.507 6.786) 13.359 9.874 ( 0.000 1.901 4.840) 5.200 10.264 ( 0.000 -16.870 3.133) 17.159 12.292 ( -0.000 9.327 -16.197) 18.690 12.521 ( -0.000 4.756 -11.191) 12.159 12.541 ( -0.000 2.110 -6.227) 6.574 13.108 ( -0.000 -5.941 -8.422) 10.307 14.115 ( 0.000 4.988 14.545) 15.376 14.350 ( 0.000 -5.534 18.554) 19.361 22.307 ( 0.000 -0.675 1.358) 1.516 22.490 ( 0.000 -8.764 1.236) 8.851 23.484 ( -0.000 2.571 -2.049) 3.287 23.788 ( -0.000 -10.692 -3.577) 11.275 25.021 ( -0.000 0.138 -13.860) 13.861 25.177 ( -0.000 1.771 -4.531) 4.865 25.283 ( -0.000 3.460 -6.087) 7.002 26.110 ( 0.000 5.059 19.444) 20.091 ======================= 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| 2.398 ( 16.011 -16.011 8.583) 24.216 2.425 ( 17.425 -17.425 8.941) 26.214 3.460 ( -1.811 1.811 4.651) 5.310 4.241 ( -1.936 1.936 12.192) 12.496 4.431 ( 6.996 -6.996 -12.877) 16.239 4.499 ( 2.018 -2.018 15.319) 15.583 4.916 ( -2.777 2.777 -14.252) 14.783 4.982 ( -1.584 1.584 -17.412) 17.555 5.066 ( -0.461 0.461 -21.816) 21.825 5.625 ( -4.353 4.353 11.633) 13.161 5.940 ( -1.484 1.484 17.773) 17.896 5.947 ( -0.068 0.067 19.869) 19.869 7.320 ( -3.875 3.875 -8.987) 10.526 7.636 ( 1.333 -1.333 -6.764) 7.022 7.674 ( -0.672 0.672 -3.405) 3.535 7.773 ( -7.465 7.465 13.517) 17.152 7.920 ( -1.540 1.540 -2.215) 3.107 8.027 ( 2.175 -2.175 -4.849) 5.742 8.179 ( -2.509 2.509 8.298) 9.025 8.356 ( 3.068 -3.068 9.461) 10.408 9.969 ( 2.744 -2.744 3.071) 4.949 10.014 ( 4.841 -4.841 5.185) 8.588 12.397 ( -3.810 3.810 -19.481) 20.213 12.539 ( -2.433 2.433 -5.244) 6.273 12.596 ( 1.704 -1.704 -12.583) 12.812 13.036 ( 0.432 -0.432 -4.786) 4.825 14.220 ( 0.069 -0.069 13.453) 13.453 14.236 ( -0.048 0.048 19.868) 19.868 22.342 ( 2.119 -2.120 1.363) 3.293 22.343 ( 2.075 -2.074 1.114) 3.138 23.569 ( 1.597 -1.597 -3.965) 4.563 23.635 ( 4.876 -4.876 -0.745) 6.935 25.021 ( 0.976 -0.976 -12.259) 12.336 25.168 ( 0.730 -0.730 0.242) 1.060 25.345 ( -4.006 4.006 -12.752) 13.954 26.160 ( -4.248 4.248 19.711) 20.606 ======================= 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| 2.279 ( 0.000 4.676 18.087) 18.682 2.698 ( 0.000 -32.425 14.623) 35.570 3.792 ( 0.000 2.906 24.836) 25.005 3.824 ( -0.000 0.288 -25.208) 25.210 3.992 ( -0.000 -15.236 -24.956) 29.240 4.560 ( -0.000 1.274 -21.138) 21.177 4.637 ( -0.000 5.914 -16.123) 17.173 4.741 ( -0.000 -3.131 -11.061) 11.495 5.481 ( 0.000 3.310 53.863) 53.964 5.864 ( 0.000 3.830 6.535) 7.575 6.238 ( 0.000 5.796 15.022) 16.102 6.323 ( 0.000 -2.435 12.830) 13.059 7.163 ( -0.000 1.350 -9.600) 9.694 7.361 ( -0.000 -1.869 -19.608) 19.697 7.555 ( -0.000 0.749 -9.159) 9.189 7.841 ( -0.000 1.953 -1.996) 2.793 7.933 ( -0.000 -5.919 -3.363) 6.808 8.207 ( 0.000 7.875 16.085) 17.909 8.361 ( 0.000 9.540 10.643) 14.293 8.571 ( 0.000 -7.016 10.358) 12.510 10.030 ( 0.000 0.701 7.784) 7.816 10.116 ( 0.000 -7.854 7.065) 10.564 11.986 ( -0.000 1.861 -18.967) 19.058 12.388 ( -0.000 1.184 -10.352) 10.420 12.395 ( -0.000 0.875 -11.110) 11.144 12.902 ( -0.000 0.078 -6.699) 6.699 14.490 ( 0.000 1.685 13.774) 13.877 14.692 ( 0.000 -1.161 22.153) 22.183 22.333 ( 0.000 -0.387 2.318) 2.350 22.383 ( 0.000 -5.210 2.451) 5.757 23.465 ( -0.000 1.332 -3.844) 4.068 23.537 ( -0.000 -5.466 -4.675) 7.193 24.704 ( -0.000 1.016 -16.642) 16.673 25.156 ( -0.000 -0.240 -0.732) 0.771 25.245 ( -0.000 1.440 -2.489) 2.876 26.544 ( 0.000 4.078 14.043) 14.623 ======================= 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| 2.684 ( 0.000 0.000 15.304) 15.304 2.684 ( 0.000 0.000 15.304) 15.304 3.291 ( -0.000 -0.000 -24.981) 24.981 3.291 ( -0.000 -0.000 -24.981) 24.981 4.077 ( -0.000 -0.000 -24.268) 24.268 4.426 ( -0.000 -0.000 -13.310) 13.310 4.426 ( -0.000 -0.000 -13.310) 13.310 4.491 ( 0.000 0.000 38.768) 38.768 5.970 ( 0.000 0.000 0.843) 0.843 6.514 ( 0.000 0.000 8.100) 8.100 6.514 ( 0.000 0.000 8.100) 8.100 6.643 ( 0.000 0.000 35.377) 35.377 6.788 ( -0.000 -0.000 -15.730) 15.730 6.968 ( -0.000 -0.000 -9.977) 9.977 7.290 ( -0.000 -0.000 -18.301) 18.301 7.824 ( -0.000 -0.000 -1.702) 1.702 7.824 ( -0.000 -0.000 -1.702) 1.702 8.658 ( 0.000 0.000 8.444) 8.444 8.658 ( 0.000 0.000 8.444) 8.444 8.674 ( 0.000 0.000 17.041) 17.041 10.191 ( 0.000 0.000 6.895) 6.895 10.191 ( 0.000 0.000 6.895) 6.895 11.735 ( -0.000 -0.000 -7.892) 7.892 12.167 ( -0.000 -0.000 -11.409) 11.409 12.167 ( -0.000 -0.000 -11.409) 11.409 12.826 ( -0.000 -0.000 -1.162) 1.162 14.752 ( 0.000 0.000 10.842) 10.842 15.082 ( 0.000 0.000 16.124) 16.124 22.380 ( 0.000 0.000 2.590) 2.590 22.380 ( 0.000 0.000 2.590) 2.590 23.393 ( -0.000 -0.000 -4.363) 4.363 23.393 ( -0.000 -0.000 -4.363) 4.363 24.434 ( -0.000 -0.000 -10.717) 10.717 25.137 ( -0.000 -0.000 -0.583) 0.583 25.241 ( 0.000 0.000 0.388) 0.388 26.813 ( 0.000 0.000 8.305) 8.305 ======================= 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| 1.685 ( 0.000 10.386 0.000) 10.386 3.174 ( -0.000 -7.887 -0.000) 7.887 3.431 ( -0.000 -19.826 -0.000) 19.826 3.885 ( -0.000 -7.667 -0.000) 7.667 4.194 ( 0.000 11.907 0.000) 11.907 4.859 ( 0.000 16.269 0.000) 16.269 4.969 ( -0.000 -4.973 -0.000) 4.973 5.359 ( -0.000 -11.644 -0.000) 11.644 5.399 ( 0.000 8.666 0.000) 8.666 5.482 ( -0.000 -2.255 -0.000) 2.255 5.487 ( 0.000 3.412 0.000) 3.412 5.702 ( -0.000 -4.445 -0.000) 4.445 7.356 ( 0.000 12.022 0.000) 12.022 7.559 ( 0.000 2.241 0.000) 2.241 7.612 ( 0.000 15.763 0.000) 15.763 7.672 ( 0.000 0.770 0.000) 0.770 7.812 ( -0.000 -0.397 -0.000) 0.397 7.889 ( 0.000 3.941 0.000) 3.941 8.315 ( -0.000 -7.787 -0.000) 7.787 8.485 ( -0.000 -15.489 -0.000) 15.489 9.825 ( 0.000 2.131 0.000) 2.131 10.233 ( -0.000 -17.485 -0.000) 17.485 12.426 ( 0.000 10.368 0.000) 10.368 12.604 ( 0.000 2.260 0.000) 2.260 12.734 ( 0.000 8.707 0.000) 8.707 13.178 ( -0.000 -10.918 -0.000) 10.918 13.957 ( 0.000 3.437 0.000) 3.437 14.124 ( -0.000 -4.143 -0.000) 4.143 22.293 ( -0.000 -0.644 -0.000) 0.644 22.478 ( -0.000 -8.819 -0.000) 8.819 23.505 ( 0.000 2.707 0.000) 2.707 23.822 ( -0.000 -11.643 -0.000) 11.643 25.107 ( 0.000 0.463 0.000) 0.463 25.231 ( -0.000 -4.796 -0.000) 4.796 25.545 ( 0.000 12.613 0.000) 12.613 25.764 ( 0.000 2.192 0.000) 2.192 ======================= 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| 2.321 ( -4.775 -40.496 -0.000) 40.777 2.321 ( 40.496 4.775 -0.000) 40.777 3.654 ( -4.837 0.604 0.000) 4.875 3.654 ( -0.604 4.837 0.000) 4.875 4.546 ( -7.022 -15.939 -0.000) 17.417 4.546 ( 15.939 7.022 0.000) 17.417 5.192 ( -9.152 -0.096 0.000) 9.152 5.192 ( 0.096 9.152 0.000) 9.152 5.501 ( 0.071 -0.356 0.000) 0.363 5.501 ( 0.356 -0.071 0.000) 0.363 5.579 ( -4.372 -2.523 0.000) 5.048 5.579 ( 2.523 4.372 0.000) 5.048 7.519 ( -6.981 6.047 0.000) 9.236 7.519 ( -6.047 6.981 0.000) 9.236 7.704 ( -0.116 -1.363 -0.000) 1.368 7.704 ( 1.363 0.116 0.000) 1.368 8.003 ( -5.733 1.368 0.000) 5.894 8.003 ( -1.368 5.733 0.000) 5.894 8.184 ( 2.128 -6.170 0.000) 6.527 8.184 ( 6.171 -2.128 0.000) 6.527 9.950 ( -1.034 -8.882 -0.000) 8.942 9.950 ( 8.882 1.034 -0.000) 8.942 12.578 ( -5.613 1.982 0.000) 5.952 12.578 ( -1.982 5.613 0.000) 5.952 12.946 ( -0.210 -3.830 0.000) 3.836 12.946 ( 3.830 0.210 0.000) 3.836 14.035 ( -1.581 -1.643 0.000) 2.280 14.035 ( 1.643 1.581 0.000) 2.280 22.330 ( -0.228 -4.540 -0.000) 4.546 22.330 ( 4.540 0.228 -0.000) 4.546 23.626 ( -0.558 -6.948 -0.000) 6.970 23.626 ( 6.948 0.558 0.000) 6.970 25.144 ( 0.455 -2.261 0.000) 2.306 25.144 ( 2.261 -0.455 0.000) 2.306 25.730 ( -4.811 4.149 0.000) 6.353 25.730 ( -4.149 4.811 0.000) 6.353 ======================= 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| 1.971 ( 0.000 5.226 11.776) 12.883 2.461 ( 0.000 -37.907 8.706) 38.894 3.472 ( 0.000 3.366 4.444) 5.574 4.230 ( -0.000 3.314 -14.092) 14.476 4.331 ( 0.000 -1.807 15.646) 15.750 4.534 ( 0.000 -12.288 13.239) 18.063 4.917 ( -0.000 8.580 -17.055) 19.092 5.038 ( -0.000 0.332 -15.989) 15.993 5.057 ( -0.000 0.381 -23.457) 23.460 5.681 ( 0.000 3.827 11.518) 12.137 5.892 ( 0.000 5.638 19.632) 20.426 6.000 ( 0.000 -3.712 19.505) 19.855 7.365 ( -0.000 4.032 -10.756) 11.487 7.617 ( -0.000 -0.539 -7.157) 7.177 7.676 ( -0.000 0.246 -3.468) 3.476 7.873 ( 0.000 7.987 14.068) 16.177 7.889 ( -0.000 4.637 -3.188) 5.627 8.045 ( -0.000 -8.167 -4.907) 9.527 8.155 ( 0.000 9.278 9.602) 13.352 8.368 ( 0.000 -8.693 9.805) 13.104 9.904 ( 0.000 1.027 4.489) 4.605 10.002 ( 0.000 -8.674 4.023) 9.562 12.427 ( -0.000 3.409 -22.082) 22.343 12.569 ( -0.000 1.167 -9.090) 9.164 12.575 ( -0.000 1.175 -6.492) 6.597 13.036 ( -0.000 -1.517 -4.419) 4.672 14.195 ( 0.000 2.717 15.365) 15.603 14.260 ( 0.000 -3.083 18.151) 18.411 22.296 ( 0.000 -0.371 1.317) 1.368 22.346 ( 0.000 -5.145 1.281) 5.302 23.527 ( -0.000 1.583 -2.281) 2.777 23.610 ( -0.000 -6.328 -2.525) 6.813 25.009 ( -0.000 -0.937 -10.852) 10.893 25.162 ( 0.000 -1.103 0.315) 1.148 25.387 ( -0.000 4.237 -13.948) 14.577 26.205 ( 0.000 3.754 19.728) 20.082 ======================= 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| 2.328 ( 0.000 0.000 17.850) 17.850 2.328 ( 0.000 0.000 17.850) 17.850 3.822 ( 0.000 0.000 26.750) 26.750 3.826 ( -0.000 -0.000 -26.083) 26.083 3.826 ( -0.000 -0.000 -26.083) 26.083 4.565 ( -0.000 -0.000 -24.378) 24.378 4.708 ( -0.000 -0.000 -14.885) 14.885 4.708 ( -0.000 -0.000 -14.885) 14.885 5.519 ( 0.000 0.000 57.102) 57.102 5.906 ( 0.000 0.000 5.791) 5.791 6.296 ( 0.000 0.000 14.094) 14.094 6.296 ( 0.000 0.000 14.094) 14.094 7.177 ( -0.000 -0.000 -11.053) 11.053 7.337 ( -0.000 -0.000 -20.451) 20.451 7.561 ( -0.000 -0.000 -9.180) 9.180 7.866 ( -0.000 -0.000 -2.814) 2.814 7.866 ( -0.000 -0.000 -2.814) 2.814 8.327 ( 0.000 0.000 17.531) 17.531 8.465 ( 0.000 0.000 10.492) 10.492 8.465 ( 0.000 0.000 10.492) 10.492 10.037 ( 0.000 0.000 7.581) 7.581 10.037 ( 0.000 0.000 7.581) 7.581 11.998 ( -0.000 -0.000 -18.620) 18.620 12.404 ( -0.000 -0.000 -11.327) 11.327 12.404 ( -0.000 -0.000 -11.327) 11.327 12.904 ( -0.000 -0.000 -6.175) 6.175 14.501 ( 0.000 0.000 13.996) 13.996 14.687 ( 0.000 0.000 22.736) 22.736 22.329 ( 0.000 0.000 2.325) 2.325 22.329 ( 0.000 0.000 2.325) 2.325 23.479 ( -0.000 -0.000 -4.017) 4.017 23.479 ( -0.000 -0.000 -4.017) 4.017 24.713 ( -0.000 -0.000 -16.179) 16.179 25.151 ( -0.000 -0.000 -0.558) 0.558 25.263 ( -0.000 -0.000 -3.344) 3.344 26.588 ( 0.000 0.000 14.368) 14.368 ======================= 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| 1.848 ( 0.000 5.525 0.000) 5.525 2.370 ( -0.000 -40.104 -0.000) 40.104 3.609 ( 0.000 10.301 0.000) 10.301 3.759 ( -0.000 -4.276 -0.000) 4.276 4.368 ( 0.000 5.373 0.000) 5.373 4.617 ( -0.000 -17.870 -0.000) 17.870 5.168 ( 0.000 13.687 0.000) 13.687 5.352 ( 0.000 2.008 0.000) 2.008 5.447 ( -0.000 -1.165 -0.000) 1.165 5.510 ( -0.000 -1.625 -0.000) 1.625 5.548 ( 0.000 5.304 0.000) 5.304 5.629 ( -0.000 -2.595 -0.000) 2.595 7.574 ( 0.000 8.906 0.000) 8.906 7.624 ( 0.000 3.839 0.000) 3.839 7.684 ( 0.000 0.398 0.000) 0.398 7.707 ( -0.000 -1.405 -0.000) 1.405 7.971 ( 0.000 10.373 0.000) 10.373 8.006 ( 0.000 5.869 0.000) 5.869 8.164 ( -0.000 -6.675 -0.000) 6.675 8.205 ( -0.000 -11.418 -0.000) 11.418 9.859 ( 0.000 1.147 0.000) 1.147 9.962 ( -0.000 -9.020 -0.000) 9.020 12.593 ( 0.000 5.856 0.000) 5.856 12.641 ( 0.000 1.273 0.000) 1.273 12.865 ( 0.000 4.188 0.000) 4.188 12.985 ( -0.000 -7.317 -0.000) 7.317 14.013 ( 0.000 1.941 0.000) 1.941 14.057 ( -0.000 -2.299 -0.000) 2.299 22.282 ( -0.000 -0.354 -0.000) 0.354 22.333 ( -0.000 -5.176 -0.000) 5.176 23.551 ( 0.000 1.669 0.000) 1.669 23.635 ( -0.000 -6.485 -0.000) 6.485 25.112 ( 0.000 0.136 0.000) 0.136 25.147 ( -0.000 -3.159 -0.000) 3.159 25.748 ( 0.000 7.090 0.000) 7.090 25.805 ( 0.000 1.589 0.000) 1.589 ======================= Grid point 364 (89/90) ======================= q-point: (-0.44 -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| 2.025 ( 0.000 0.000 11.523) 11.523 2.025 ( 0.000 0.000 11.523) 11.523 3.500 ( 0.000 0.000 3.752) 3.752 4.261 ( -0.000 -0.000 -15.936) 15.936 4.261 ( -0.000 -0.000 -15.936) 15.936 4.460 ( 0.000 0.000 47.327) 47.327 5.033 ( -0.000 -0.000 -22.243) 22.243 5.036 ( -0.000 -0.000 -18.661) 18.661 5.036 ( -0.000 -0.000 -18.661) 18.661 5.732 ( 0.000 0.000 11.842) 11.842 5.951 ( 0.000 0.000 20.118) 20.118 5.951 ( 0.000 0.000 20.118) 20.118 7.411 ( -0.000 -0.000 -12.474) 12.474 7.606 ( -0.000 -0.000 -7.688) 7.688 7.675 ( -0.000 -0.000 -2.782) 2.782 7.945 ( -0.000 -0.000 -5.286) 5.286 7.945 ( -0.000 -0.000 -5.286) 5.286 7.986 ( 0.000 0.000 16.459) 16.459 8.258 ( 0.000 0.000 9.996) 9.996 8.258 ( 0.000 0.000 9.996) 9.996 9.915 ( 0.000 0.000 4.369) 4.369 9.915 ( 0.000 0.000 4.369) 4.369 12.449 ( -0.000 -0.000 -25.255) 25.255 12.587 ( -0.000 -0.000 -6.596) 6.596 12.587 ( -0.000 -0.000 -6.596) 6.596 13.024 ( -0.000 -0.000 -3.519) 3.519 14.217 ( 0.000 0.000 13.588) 13.588 14.235 ( 0.000 0.000 20.072) 20.072 22.292 ( 0.000 0.000 1.302) 1.302 22.292 ( 0.000 0.000 1.302) 1.302 23.544 ( -0.000 -0.000 -2.372) 2.372 23.544 ( -0.000 -0.000 -2.372) 2.372 24.997 ( -0.000 -0.000 -10.005) 10.005 25.150 ( 0.000 0.000 0.807) 0.807 25.430 ( -0.000 -0.000 -15.004) 15.004 26.245 ( 0.000 0.000 19.738) 19.738 ======================= Grid point 419 (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| 1.905 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 4.421 ( 0.000 0.000 0.000) 0.000 4.421 ( 0.000 0.000 0.000) 0.000 5.370 ( 0.000 0.000 0.000) 0.000 5.370 ( 0.000 0.000 0.000) 0.000 5.435 ( 0.000 0.000 0.000) 0.000 5.435 ( 0.000 0.000 0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 7.678 ( 0.000 0.000 0.000) 0.000 7.678 ( 0.000 0.000 0.000) 0.000 7.688 ( 0.000 0.000 0.000) 0.000 7.688 ( 0.000 0.000 0.000) 0.000 8.073 ( 0.000 0.000 0.000) 0.000 8.073 ( 0.000 0.000 0.000) 0.000 8.082 ( -0.000 -0.000 -0.000) 0.000 8.082 ( -0.000 -0.000 -0.000) 0.000 9.871 ( 0.000 0.000 0.000) 0.000 9.871 ( 0.000 0.000 0.000) 0.000 12.654 ( 0.000 0.000 0.000) 0.000 12.654 ( 0.000 0.000 0.000) 0.000 12.907 ( 0.000 0.000 0.000) 0.000 12.907 ( 0.000 0.000 0.000) 0.000 14.033 ( 0.000 0.000 0.000) 0.000 14.033 ( 0.000 0.000 0.000) 0.000 22.279 ( 0.000 0.000 0.000) 0.000 22.279 ( 0.000 0.000 0.000) 0.000 23.568 ( 0.000 0.000 0.000) 0.000 23.568 ( 0.000 0.000 0.000) 0.000 25.114 ( 0.000 0.000 0.000) 0.000 25.114 ( 0.000 0.000 0.000) 0.000 25.822 ( 0.000 0.000 0.000) 0.000 25.822 ( 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 15257.220 15257.220 20098.824 0.000 0.000 0.000 3/28224 20.0 2591.508 2591.508 2780.241 0.000 0.000 0.000 3/28224 30.0 734.900 734.900 849.443 0.000 0.000 0.000 3/28224 40.0 333.121 333.121 409.578 0.000 0.000 0.000 3/28224 50.0 191.032 191.032 246.689 0.000 0.000 0.000 3/28224 60.0 126.343 126.343 169.960 0.000 0.000 0.000 3/28224 70.0 91.746 91.746 127.492 0.000 0.000 0.000 3/28224 80.0 71.022 71.022 101.158 0.000 0.000 0.000 3/28224 90.0 57.532 57.532 83.458 0.000 0.000 0.000 3/28224 100.0 48.183 48.183 70.847 0.000 0.000 0.000 3/28224 110.0 41.383 41.383 61.461 0.000 0.000 0.000 3/28224 120.0 36.243 36.243 54.236 0.000 0.000 0.000 3/28224 130.0 32.236 32.236 48.521 0.000 0.000 0.000 3/28224 140.0 29.033 29.033 43.899 0.000 0.000 0.000 3/28224 150.0 26.417 26.417 40.092 0.000 0.000 0.000 3/28224 160.0 24.243 24.243 36.905 0.000 0.000 0.000 3/28224 170.0 22.408 22.408 34.202 0.000 0.000 0.000 3/28224 180.0 20.840 20.840 31.882 0.000 0.000 0.000 3/28224 190.0 19.485 19.485 29.870 0.000 0.000 0.000 3/28224 200.0 18.302 18.302 28.109 0.000 0.000 0.000 3/28224 210.0 17.261 17.261 26.555 0.000 0.000 0.000 3/28224 220.0 16.337 16.337 25.173 0.000 0.000 0.000 3/28224 230.0 15.511 15.511 23.937 0.000 0.000 0.000 3/28224 240.0 14.769 14.769 22.824 0.000 0.000 0.000 3/28224 250.0 14.099 14.099 21.816 0.000 0.000 0.000 3/28224 260.0 13.489 13.489 20.900 0.000 0.000 0.000 3/28224 270.0 12.933 12.933 20.062 0.000 0.000 0.000 3/28224 280.0 12.423 12.423 19.293 0.000 0.000 0.000 3/28224 290.0 11.954 11.954 18.585 0.000 0.000 0.000 3/28224 300.0 11.521 11.521 17.931 0.000 0.000 0.000 3/28224 310.0 11.120 11.120 17.323 0.000 0.000 0.000 3/28224 320.0 10.747 10.747 16.758 0.000 0.000 0.000 3/28224 330.0 10.400 10.400 16.231 0.000 0.000 0.000 3/28224 340.0 10.075 10.075 15.738 0.000 0.000 0.000 3/28224 350.0 9.771 9.771 15.275 0.000 0.000 0.000 3/28224 360.0 9.485 9.485 14.840 0.000 0.000 0.000 3/28224 370.0 9.217 9.217 14.431 0.000 0.000 0.000 3/28224 380.0 8.963 8.963 14.045 0.000 0.000 0.000 3/28224 390.0 8.724 8.724 13.679 0.000 0.000 0.000 3/28224 400.0 8.498 8.498 13.333 0.000 0.000 0.000 3/28224 410.0 8.284 8.284 13.005 0.000 0.000 0.000 3/28224 420.0 8.080 8.080 12.693 0.000 0.000 0.000 3/28224 430.0 7.887 7.887 12.396 0.000 0.000 0.000 3/28224 440.0 7.703 7.703 12.113 0.000 0.000 0.000 3/28224 450.0 7.527 7.527 11.844 0.000 0.000 0.000 3/28224 460.0 7.360 7.360 11.586 0.000 0.000 0.000 3/28224 470.0 7.200 7.200 11.340 0.000 0.000 0.000 3/28224 480.0 7.047 7.047 11.104 0.000 0.000 0.000 3/28224 490.0 6.901 6.901 10.878 0.000 0.000 0.000 3/28224 500.0 6.760 6.760 10.661 0.000 0.000 0.000 3/28224 510.0 6.626 6.626 10.453 0.000 0.000 0.000 3/28224 520.0 6.496 6.496 10.253 0.000 0.000 0.000 3/28224 530.0 6.372 6.372 10.061 0.000 0.000 0.000 3/28224 540.0 6.253 6.253 9.875 0.000 0.000 0.000 3/28224 550.0 6.138 6.138 9.697 0.000 0.000 0.000 3/28224 560.0 6.027 6.027 9.525 0.000 0.000 0.000 3/28224 570.0 5.920 5.920 9.359 0.000 0.000 0.000 3/28224 580.0 5.817 5.817 9.199 0.000 0.000 0.000 3/28224 590.0 5.718 5.718 9.045 0.000 0.000 0.000 3/28224 600.0 5.622 5.622 8.895 0.000 0.000 0.000 3/28224 610.0 5.529 5.529 8.751 0.000 0.000 0.000 3/28224 620.0 5.439 5.439 8.611 0.000 0.000 0.000 3/28224 630.0 5.353 5.353 8.475 0.000 0.000 0.000 3/28224 640.0 5.269 5.269 8.344 0.000 0.000 0.000 3/28224 650.0 5.187 5.187 8.217 0.000 0.000 0.000 3/28224 660.0 5.108 5.108 8.094 0.000 0.000 0.000 3/28224 670.0 5.032 5.032 7.974 0.000 0.000 0.000 3/28224 680.0 4.957 4.957 7.858 0.000 0.000 0.000 3/28224 690.0 4.885 4.885 7.745 0.000 0.000 0.000 3/28224 700.0 4.815 4.815 7.636 0.000 0.000 0.000 3/28224 710.0 4.747 4.747 7.529 0.000 0.000 0.000 3/28224 720.0 4.681 4.681 7.425 0.000 0.000 0.000 3/28224 730.0 4.617 4.617 7.325 0.000 0.000 0.000 3/28224 740.0 4.554 4.554 7.227 0.000 0.000 0.000 3/28224 750.0 4.494 4.494 7.131 0.000 0.000 0.000 3/28224 760.0 4.434 4.434 7.038 0.000 0.000 0.000 3/28224 770.0 4.377 4.377 6.948 0.000 0.000 0.000 3/28224 780.0 4.320 4.320 6.860 0.000 0.000 0.000 3/28224 790.0 4.266 4.266 6.774 0.000 0.000 0.000 3/28224 800.0 4.212 4.212 6.690 0.000 0.000 0.000 3/28224 810.0 4.160 4.160 6.608 0.000 0.000 0.000 3/28224 820.0 4.110 4.110 6.528 0.000 0.000 0.000 3/28224 830.0 4.060 4.060 6.450 0.000 0.000 0.000 3/28224 840.0 4.012 4.012 6.374 0.000 0.000 0.000 3/28224 850.0 3.964 3.964 6.300 0.000 0.000 0.000 3/28224 860.0 3.918 3.918 6.227 0.000 0.000 0.000 3/28224 870.0 3.873 3.873 6.156 0.000 0.000 0.000 3/28224 880.0 3.829 3.829 6.087 0.000 0.000 0.000 3/28224 890.0 3.786 3.786 6.019 0.000 0.000 0.000 3/28224 900.0 3.744 3.744 5.953 0.000 0.000 0.000 3/28224 910.0 3.703 3.703 5.888 0.000 0.000 0.000 3/28224 920.0 3.663 3.663 5.825 0.000 0.000 0.000 3/28224 930.0 3.624 3.624 5.762 0.000 0.000 0.000 3/28224 940.0 3.585 3.585 5.702 0.000 0.000 0.000 3/28224 950.0 3.547 3.547 5.642 0.000 0.000 0.000 3/28224 960.0 3.510 3.510 5.584 0.000 0.000 0.000 3/28224 970.0 3.474 3.474 5.527 0.000 0.000 0.000 3/28224 980.0 3.439 3.439 5.471 0.000 0.000 0.000 3/28224 990.0 3.404 3.404 5.416 0.000 0.000 0.000 3/28224 1000.0 3.370 3.370 5.362 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 22:41:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|