----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:56:49]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.840987655000001 3.840987655000001 3.840987655000001 b 3.840987655000001 -3.840987655000001 3.840987655000001 c 3.840987655000001 3.840987655000001 -3.840987655000001 Atomic positions (fractional): *1 B 0.75000000000000 0.25000000000000 0.50000000000000 10.811 2 B 0.25000000000000 0.50000000000000 0.75000000000000 10.811 3 B 0.75000000000000 0.50000000000000 0.25000000000000 10.811 4 B 0.50000000000000 0.75000000000000 0.25000000000000 10.811 5 B 0.50000000000000 0.25000000000000 0.75000000000000 10.811 6 B 0.25000000000000 0.75000000000000 0.50000000000000 10.811 *7 O 0.28744940679102 0.71593078371232 0.71593078371232 15.999 8 O 0.00000000000000 0.57151862307870 0.28406921628768 15.999 9 O 0.00000000000000 0.28406921628768 0.57151862307870 15.999 10 O 0.42848137692130 0.42848137692130 0.71255059320898 15.999 11 O 0.28406921628768 0.57151862307870 0.00000000000000 15.999 12 O 0.28406921628768 0.00000000000000 0.57151862307870 15.999 13 O 0.42848137692130 0.71255059320898 0.42848137692130 15.999 14 O 0.71593078371232 0.28744940679102 0.71593078371232 15.999 15 O 0.71593078371232 0.71593078371232 0.28744940679102 15.999 16 O 0.57151862307870 0.28406921628768 0.00000000000000 15.999 17 O 0.57151862307870 0.00000000000000 0.28406921628768 15.999 18 O 0.71255059320898 0.42848137692130 0.42848137692130 15.999 *19 Zn 0.35375905718754 0.00000000000000 0.00000000000000 65.380 20 Zn 0.00000000000000 0.35375905718754 0.00000000000000 65.380 21 Zn 0.00000000000000 0.00000000000000 0.35375905718754 65.380 22 Zn 0.64624094281246 0.64624094281246 0.64624094281246 65.380 *23 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.681975310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.681975310000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.681975310000001 Atomic positions (fractional): *1 B 0.50000000000000 0.00000000000000 0.75000000000000 10.811 > 1 2 B 0.50000000000000 0.25000000000000 0.00000000000000 10.811 > 2 3 B 0.00000000000000 0.25000000000000 0.50000000000000 10.811 > 3 4 B 0.25000000000000 0.00000000000000 0.50000000000000 10.811 > 4 5 B 0.25000000000000 0.50000000000000 0.00000000000000 10.811 > 5 6 B 0.00000000000000 0.50000000000000 0.75000000000000 10.811 > 6 7 B 0.00000000000000 0.50000000000000 0.25000000000000 10.811 > 1 8 B 0.00000000000000 0.75000000000000 0.50000000000000 10.811 > 2 9 B 0.50000000000000 0.75000000000000 0.00000000000000 10.811 > 3 10 B 0.75000000000000 0.50000000000000 0.00000000000000 10.811 > 4 11 B 0.75000000000000 0.00000000000000 0.50000000000000 10.811 > 5 12 B 0.50000000000000 0.00000000000000 0.25000000000000 10.811 > 6 *13 O 0.57220608031681 0.14372470339551 0.14372470339551 15.999 > 7 14 O 0.92779391968319 0.35627529660449 0.64372470339551 15.999 > 8 15 O 0.42779391968319 0.14372470339551 0.85627529660449 15.999 > 9 16 O 0.35627529660449 0.35627529660449 0.07220608031681 15.999 > 10 17 O 0.14372470339551 0.85627529660449 0.42779391968319 15.999 > 11 18 O 0.14372470339551 0.42779391968319 0.85627529660449 15.999 > 12 19 O 0.85627529660449 0.57220608031681 0.85627529660449 15.999 > 13 20 O 0.14372470339551 0.57220608031681 0.14372470339551 15.999 > 14 21 O 0.14372470339551 0.14372470339551 0.57220608031681 15.999 > 15 22 O 0.85627529660449 0.14372470339551 0.42779391968319 15.999 > 16 23 O 0.35627529660449 0.92779391968319 0.64372470339551 15.999 > 17 24 O 0.57220608031681 0.85627529660449 0.85627529660449 15.999 > 18 25 O 0.07220608031681 0.64372470339551 0.64372470339551 15.999 > 7 26 O 0.42779391968319 0.85627529660449 0.14372470339551 15.999 > 8 27 O 0.92779391968319 0.64372470339551 0.35627529660449 15.999 > 9 28 O 0.85627529660449 0.85627529660449 0.57220608031681 15.999 > 10 29 O 0.64372470339551 0.35627529660449 0.92779391968319 15.999 > 11 30 O 0.64372470339551 0.92779391968319 0.35627529660449 15.999 > 12 31 O 0.35627529660449 0.07220608031681 0.35627529660449 15.999 > 13 32 O 0.64372470339551 0.07220608031681 0.64372470339551 15.999 > 14 33 O 0.64372470339551 0.64372470339551 0.07220608031681 15.999 > 15 34 O 0.35627529660449 0.64372470339551 0.92779391968319 15.999 > 16 35 O 0.85627529660449 0.42779391968319 0.14372470339551 15.999 > 17 36 O 0.07220608031681 0.35627529660449 0.35627529660449 15.999 > 18 *37 Zn 0.32312047140623 0.67687952859377 0.67687952859377 65.380 > 19 38 Zn 0.67687952859377 0.32312047140623 0.67687952859377 65.380 > 20 39 Zn 0.17687952859377 0.17687952859377 0.82312047140623 65.380 > 21 40 Zn 0.32312047140623 0.32312047140623 0.32312047140623 65.380 > 22 41 Zn 0.82312047140623 0.17687952859377 0.17687952859377 65.380 > 19 42 Zn 0.17687952859377 0.82312047140623 0.17687952859377 65.380 > 20 43 Zn 0.67687952859377 0.67687952859377 0.32312047140623 65.380 > 21 44 Zn 0.82312047140623 0.82312047140623 0.82312047140623 65.380 > 22 *45 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 23 46 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 23 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.681975310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.681975310000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.681975310000001 Atomic positions (fractional): *1 B 0.50000000000000 0.00000000000000 0.75000000000000 10.811 > 1 2 B 0.50000000000000 0.25000000000000 0.00000000000000 10.811 > 2 3 B 0.00000000000000 0.25000000000000 0.50000000000000 10.811 > 3 4 B 0.25000000000000 0.00000000000000 0.50000000000000 10.811 > 4 5 B 0.25000000000000 0.50000000000000 0.00000000000000 10.811 > 5 6 B 0.00000000000000 0.50000000000000 0.75000000000000 10.811 > 6 7 B 0.00000000000000 0.50000000000000 0.25000000000000 10.811 > 1 8 B 0.00000000000000 0.75000000000000 0.50000000000000 10.811 > 2 9 B 0.50000000000000 0.75000000000000 0.00000000000000 10.811 > 3 10 B 0.75000000000000 0.50000000000000 0.00000000000000 10.811 > 4 11 B 0.75000000000000 0.00000000000000 0.50000000000000 10.811 > 5 12 B 0.50000000000000 0.00000000000000 0.25000000000000 10.811 > 6 *13 O 0.57220608031681 0.14372470339551 0.14372470339551 15.999 > 7 14 O 0.92779391968319 0.35627529660449 0.64372470339551 15.999 > 8 15 O 0.42779391968319 0.14372470339551 0.85627529660449 15.999 > 9 16 O 0.35627529660449 0.35627529660449 0.07220608031681 15.999 > 10 17 O 0.14372470339551 0.85627529660449 0.42779391968319 15.999 > 11 18 O 0.14372470339551 0.42779391968319 0.85627529660449 15.999 > 12 19 O 0.85627529660449 0.57220608031681 0.85627529660449 15.999 > 13 20 O 0.14372470339551 0.57220608031681 0.14372470339551 15.999 > 14 21 O 0.14372470339551 0.14372470339551 0.57220608031681 15.999 > 15 22 O 0.85627529660449 0.14372470339551 0.42779391968319 15.999 > 16 23 O 0.35627529660449 0.92779391968319 0.64372470339551 15.999 > 17 24 O 0.57220608031681 0.85627529660449 0.85627529660449 15.999 > 18 25 O 0.07220608031681 0.64372470339551 0.64372470339551 15.999 > 7 26 O 0.42779391968319 0.85627529660449 0.14372470339551 15.999 > 8 27 O 0.92779391968319 0.64372470339551 0.35627529660449 15.999 > 9 28 O 0.85627529660449 0.85627529660449 0.57220608031681 15.999 > 10 29 O 0.64372470339551 0.35627529660449 0.92779391968319 15.999 > 11 30 O 0.64372470339551 0.92779391968319 0.35627529660449 15.999 > 12 31 O 0.35627529660449 0.07220608031681 0.35627529660449 15.999 > 13 32 O 0.64372470339551 0.07220608031681 0.64372470339551 15.999 > 14 33 O 0.64372470339551 0.64372470339551 0.07220608031681 15.999 > 15 34 O 0.35627529660449 0.64372470339551 0.92779391968319 15.999 > 16 35 O 0.85627529660449 0.42779391968319 0.14372470339551 15.999 > 17 36 O 0.07220608031681 0.35627529660449 0.35627529660449 15.999 > 18 *37 Zn 0.32312047140623 0.67687952859377 0.67687952859377 65.380 > 19 38 Zn 0.67687952859377 0.32312047140623 0.67687952859377 65.380 > 20 39 Zn 0.17687952859377 0.17687952859377 0.82312047140623 65.380 > 21 40 Zn 0.32312047140623 0.32312047140623 0.32312047140623 65.380 > 22 41 Zn 0.82312047140623 0.17687952859377 0.17687952859377 65.380 > 19 42 Zn 0.17687952859377 0.82312047140623 0.17687952859377 65.380 > 20 43 Zn 0.67687952859377 0.67687952859377 0.32312047140623 65.380 > 21 44 Zn 0.82312047140623 0.82312047140623 0.82312047140623 65.380 > 22 *45 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 23 46 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 23 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5421457 0.0000000 0.0000000 0.0000000 3.5421457 0.0000000 0.0000000 0.0000000 3.5421457 -------------------------- Born effective charges -------------------------- 1 B 2.5615456 -0.1580895 -0.0000000 0.1580895 2.5615456 0.0000000 -0.0000000 0.0000000 2.5523146 2 B 2.5615456 0.0000000 0.1580895 -0.0000000 2.5523146 0.0000000 -0.1580895 0.0000000 2.5615456 3 B 2.5615456 0.0000000 -0.1580895 -0.0000000 2.5523146 0.0000000 0.1580895 0.0000000 2.5615456 4 B 2.5523146 0.0000000 -0.0000000 -0.0000000 2.5615456 -0.1580895 -0.0000000 0.1580895 2.5615456 5 B 2.5523146 0.0000000 -0.0000000 -0.0000000 2.5615456 0.1580895 -0.0000000 -0.1580895 2.5615456 6 B 2.5615456 0.1580895 -0.0000000 -0.1580895 2.5615456 0.0000000 -0.0000000 0.0000000 2.5523146 7 O -1.8831052 -0.0418240 -0.0418240 0.0286029 -1.8915003 0.6954139 0.0286029 0.6954139 -1.8915003 8 O -1.8831052 -0.0418240 0.0418240 0.0286029 -1.8915003 -0.6954139 -0.0286029 -0.6954139 -1.8915003 9 O -1.8831052 0.0418240 -0.0418240 -0.0286029 -1.8915003 -0.6954139 0.0286029 -0.6954139 -1.8915003 10 O -1.8915003 0.6954139 -0.0286029 0.6954139 -1.8915003 -0.0286029 0.0418240 0.0418240 -1.8831052 11 O -1.8915003 -0.6954139 -0.0286029 -0.6954139 -1.8915003 0.0286029 0.0418240 -0.0418240 -1.8831052 12 O -1.8915003 -0.0286029 -0.6954139 0.0418240 -1.8831052 -0.0418240 -0.6954139 0.0286029 -1.8915003 13 O -1.8915003 -0.0286029 0.6954139 0.0418240 -1.8831052 0.0418240 0.6954139 -0.0286029 -1.8915003 14 O -1.8915003 0.0286029 0.6954139 -0.0418240 -1.8831052 -0.0418240 0.6954139 0.0286029 -1.8915003 15 O -1.8915003 0.6954139 0.0286029 0.6954139 -1.8915003 0.0286029 -0.0418240 -0.0418240 -1.8831052 16 O -1.8915003 -0.6954139 0.0286029 -0.6954139 -1.8915003 -0.0286029 -0.0418240 0.0418240 -1.8831052 17 O -1.8915003 0.0286029 -0.6954139 -0.0418240 -1.8831052 0.0418240 -0.6954139 -0.0286029 -1.8915003 18 O -1.8831052 0.0418240 0.0418240 -0.0286029 -1.8915003 0.6954139 -0.0286029 0.6954139 -1.8915003 19 Zn 2.0740583 -0.1055973 -0.1055973 -0.1055973 2.0740583 0.1055973 -0.1055973 0.1055973 2.0740583 20 Zn 2.0740583 -0.1055973 0.1055973 -0.1055973 2.0740583 -0.1055973 0.1055973 -0.1055973 2.0740583 21 Zn 2.0740583 0.1055973 -0.1055973 0.1055973 2.0740583 -0.1055973 -0.1055973 -0.1055973 2.0740583 22 Zn 2.0740583 0.1055973 0.1055973 0.1055973 2.0740583 0.1055973 0.1055973 0.1055973 2.0740583 23 Se -0.9826210 0.0000000 -0.0000000 -0.0000000 -0.9826210 0.0000000 -0.0000000 0.0000000 -0.9826210 ---------------------------------------------------------------------------- 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: 138/138 Permutation basis: 5613/5613 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True ----- Solver_atoms: 1 -- 46 / 46 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.052 Solver_block: 160 / 160 - Time: 0.028 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.081 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 138/138 Permutation basis: 5613/5613 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:56:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:56:53]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.840987655000001 3.840987655000001 3.840987655000001 b 3.840987655000001 -3.840987655000001 3.840987655000001 c 3.840987655000001 3.840987655000001 -3.840987655000001 Atomic positions (fractional): 1 B 0.75000000000000 0.25000000000000 0.50000000000000 10.811 2 B 0.25000000000000 0.50000000000000 0.75000000000000 10.811 3 B 0.75000000000000 0.50000000000000 0.25000000000000 10.811 4 B 0.50000000000000 0.75000000000000 0.25000000000000 10.811 5 B 0.50000000000000 0.25000000000000 0.75000000000000 10.811 6 B 0.25000000000000 0.75000000000000 0.50000000000000 10.811 7 O 0.28744940679102 0.71593078371232 0.71593078371232 15.999 8 O 0.00000000000000 0.57151862307870 0.28406921628768 15.999 9 O 0.00000000000000 0.28406921628768 0.57151862307870 15.999 10 O 0.42848137692130 0.42848137692130 0.71255059320898 15.999 11 O 0.28406921628768 0.57151862307870 0.00000000000000 15.999 12 O 0.28406921628768 0.00000000000000 0.57151862307870 15.999 13 O 0.42848137692130 0.71255059320898 0.42848137692130 15.999 14 O 0.71593078371232 0.28744940679102 0.71593078371232 15.999 15 O 0.71593078371232 0.71593078371232 0.28744940679102 15.999 16 O 0.57151862307870 0.28406921628768 0.00000000000000 15.999 17 O 0.57151862307870 0.00000000000000 0.28406921628768 15.999 18 O 0.71255059320898 0.42848137692130 0.42848137692130 15.999 19 Zn 0.35375905718754 0.00000000000000 0.00000000000000 65.380 20 Zn 0.00000000000000 0.35375905718754 0.00000000000000 65.380 21 Zn 0.00000000000000 0.00000000000000 0.35375905718754 65.380 22 Zn 0.64624094281246 0.64624094281246 0.64624094281246 65.380 23 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.681975310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.681975310000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.681975310000001 Atomic positions (fractional): 1 B 0.50000000000000 0.00000000000000 0.75000000000000 10.811 > 1 2 B 0.50000000000000 0.25000000000000 0.00000000000000 10.811 > 2 3 B 0.00000000000000 0.25000000000000 0.50000000000000 10.811 > 3 4 B 0.25000000000000 0.00000000000000 0.50000000000000 10.811 > 4 5 B 0.25000000000000 0.50000000000000 0.00000000000000 10.811 > 5 6 B 0.00000000000000 0.50000000000000 0.75000000000000 10.811 > 6 7 B 0.00000000000000 0.50000000000000 0.25000000000000 10.811 > 1 8 B 0.00000000000000 0.75000000000000 0.50000000000000 10.811 > 2 9 B 0.50000000000000 0.75000000000000 0.00000000000000 10.811 > 3 10 B 0.75000000000000 0.50000000000000 0.00000000000000 10.811 > 4 11 B 0.75000000000000 0.00000000000000 0.50000000000000 10.811 > 5 12 B 0.50000000000000 0.00000000000000 0.25000000000000 10.811 > 6 13 O 0.57220608031681 0.14372470339551 0.14372470339551 15.999 > 13 14 O 0.92779391968319 0.35627529660449 0.64372470339551 15.999 > 14 15 O 0.42779391968319 0.14372470339551 0.85627529660449 15.999 > 15 16 O 0.35627529660449 0.35627529660449 0.07220608031681 15.999 > 16 17 O 0.14372470339551 0.85627529660449 0.42779391968319 15.999 > 17 18 O 0.14372470339551 0.42779391968319 0.85627529660449 15.999 > 18 19 O 0.85627529660449 0.57220608031681 0.85627529660449 15.999 > 19 20 O 0.14372470339551 0.57220608031681 0.14372470339551 15.999 > 20 21 O 0.14372470339551 0.14372470339551 0.57220608031681 15.999 > 21 22 O 0.85627529660449 0.14372470339551 0.42779391968319 15.999 > 22 23 O 0.35627529660449 0.92779391968319 0.64372470339551 15.999 > 23 24 O 0.57220608031681 0.85627529660449 0.85627529660449 15.999 > 24 25 O 0.07220608031681 0.64372470339551 0.64372470339551 15.999 > 13 26 O 0.42779391968319 0.85627529660449 0.14372470339551 15.999 > 14 27 O 0.92779391968319 0.64372470339551 0.35627529660449 15.999 > 15 28 O 0.85627529660449 0.85627529660449 0.57220608031681 15.999 > 16 29 O 0.64372470339551 0.35627529660449 0.92779391968319 15.999 > 17 30 O 0.64372470339551 0.92779391968319 0.35627529660449 15.999 > 18 31 O 0.35627529660449 0.07220608031681 0.35627529660449 15.999 > 19 32 O 0.64372470339551 0.07220608031681 0.64372470339551 15.999 > 20 33 O 0.64372470339551 0.64372470339551 0.07220608031681 15.999 > 21 34 O 0.35627529660449 0.64372470339551 0.92779391968319 15.999 > 22 35 O 0.85627529660449 0.42779391968319 0.14372470339551 15.999 > 23 36 O 0.07220608031681 0.35627529660449 0.35627529660449 15.999 > 24 37 Zn 0.32312047140623 0.67687952859377 0.67687952859377 65.380 > 37 38 Zn 0.67687952859377 0.32312047140623 0.67687952859377 65.380 > 38 39 Zn 0.17687952859377 0.17687952859377 0.82312047140623 65.380 > 39 40 Zn 0.32312047140623 0.32312047140623 0.32312047140623 65.380 > 40 41 Zn 0.82312047140623 0.17687952859377 0.17687952859377 65.380 > 37 42 Zn 0.17687952859377 0.82312047140623 0.17687952859377 65.380 > 38 43 Zn 0.67687952859377 0.67687952859377 0.32312047140623 65.380 > 39 44 Zn 0.82312047140623 0.82312047140623 0.82312047140623 65.380 > 40 45 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 45 46 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 45 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5421457 0.0000000 0.0000000 0.0000000 3.5421457 0.0000000 0.0000000 0.0000000 3.5421457 -------------------------- Born effective charges -------------------------- 1 B 2.5615456 -0.1580895 -0.0000000 0.1580895 2.5615456 0.0000000 -0.0000000 0.0000000 2.5523146 2 B 2.5615456 0.0000000 0.1580895 -0.0000000 2.5523146 0.0000000 -0.1580895 0.0000000 2.5615456 3 B 2.5615456 0.0000000 -0.1580895 -0.0000000 2.5523146 0.0000000 0.1580895 0.0000000 2.5615456 4 B 2.5523146 0.0000000 -0.0000000 -0.0000000 2.5615456 -0.1580895 -0.0000000 0.1580895 2.5615456 5 B 2.5523146 0.0000000 -0.0000000 -0.0000000 2.5615456 0.1580895 -0.0000000 -0.1580895 2.5615456 6 B 2.5615456 0.1580895 -0.0000000 -0.1580895 2.5615456 0.0000000 -0.0000000 0.0000000 2.5523146 7 O -1.8831052 -0.0418240 -0.0418240 0.0286029 -1.8915003 0.6954139 0.0286029 0.6954139 -1.8915003 8 O -1.8831052 -0.0418240 0.0418240 0.0286029 -1.8915003 -0.6954139 -0.0286029 -0.6954139 -1.8915003 9 O -1.8831052 0.0418240 -0.0418240 -0.0286029 -1.8915003 -0.6954139 0.0286029 -0.6954139 -1.8915003 10 O -1.8915003 0.6954139 -0.0286029 0.6954139 -1.8915003 -0.0286029 0.0418240 0.0418240 -1.8831052 11 O -1.8915003 -0.6954139 -0.0286029 -0.6954139 -1.8915003 0.0286029 0.0418240 -0.0418240 -1.8831052 12 O -1.8915003 -0.0286029 -0.6954139 0.0418240 -1.8831052 -0.0418240 -0.6954139 0.0286029 -1.8915003 13 O -1.8915003 -0.0286029 0.6954139 0.0418240 -1.8831052 0.0418240 0.6954139 -0.0286029 -1.8915003 14 O -1.8915003 0.0286029 0.6954139 -0.0418240 -1.8831052 -0.0418240 0.6954139 0.0286029 -1.8915003 15 O -1.8915003 0.6954139 0.0286029 0.6954139 -1.8915003 0.0286029 -0.0418240 -0.0418240 -1.8831052 16 O -1.8915003 -0.6954139 0.0286029 -0.6954139 -1.8915003 -0.0286029 -0.0418240 0.0418240 -1.8831052 17 O -1.8915003 0.0286029 -0.6954139 -0.0418240 -1.8831052 0.0418240 -0.6954139 -0.0286029 -1.8915003 18 O -1.8831052 0.0418240 0.0418240 -0.0286029 -1.8915003 0.6954139 -0.0286029 0.6954139 -1.8915003 19 Zn 2.0740583 -0.1055973 -0.1055973 -0.1055973 2.0740583 0.1055973 -0.1055973 0.1055973 2.0740583 20 Zn 2.0740583 -0.1055973 0.1055973 -0.1055973 2.0740583 -0.1055973 0.1055973 -0.1055973 2.0740583 21 Zn 2.0740583 0.1055973 -0.1055973 0.1055973 2.0740583 -0.1055973 -0.1055973 -0.1055973 2.0740583 22 Zn 2.0740583 0.1055973 0.1055973 0.1055973 2.0740583 0.1055973 0.1055973 0.1055973 2.0740583 23 Se -0.9826210 0.0000000 -0.0000000 -0.0000000 -0.9826210 0.0000000 -0.0000000 0.0000000 -0.9826210 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000033 (xzy) -0.00000033 (xzy) -0.00000033 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000003 (yx) 0.00000003 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:56:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:56:56]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.840987655000001 3.840987655000001 3.840987655000001 b 3.840987655000001 -3.840987655000001 3.840987655000001 c 3.840987655000001 3.840987655000001 -3.840987655000001 Atomic positions (fractional): 1 B 0.75000000000000 0.25000000000000 0.50000000000000 10.811 2 B 0.25000000000000 0.50000000000000 0.75000000000000 10.811 3 B 0.75000000000000 0.50000000000000 0.25000000000000 10.811 4 B 0.50000000000000 0.75000000000000 0.25000000000000 10.811 5 B 0.50000000000000 0.25000000000000 0.75000000000000 10.811 6 B 0.25000000000000 0.75000000000000 0.50000000000000 10.811 7 O 0.28744940679102 0.71593078371232 0.71593078371232 15.999 8 O 0.00000000000000 0.57151862307870 0.28406921628768 15.999 9 O 0.00000000000000 0.28406921628768 0.57151862307870 15.999 10 O 0.42848137692130 0.42848137692130 0.71255059320898 15.999 11 O 0.28406921628768 0.57151862307870 0.00000000000000 15.999 12 O 0.28406921628768 0.00000000000000 0.57151862307870 15.999 13 O 0.42848137692130 0.71255059320898 0.42848137692130 15.999 14 O 0.71593078371232 0.28744940679102 0.71593078371232 15.999 15 O 0.71593078371232 0.71593078371232 0.28744940679102 15.999 16 O 0.57151862307870 0.28406921628768 0.00000000000000 15.999 17 O 0.57151862307870 0.00000000000000 0.28406921628768 15.999 18 O 0.71255059320898 0.42848137692130 0.42848137692130 15.999 19 Zn 0.35375905718754 0.00000000000000 0.00000000000000 65.380 20 Zn 0.00000000000000 0.35375905718754 0.00000000000000 65.380 21 Zn 0.00000000000000 0.00000000000000 0.35375905718754 65.380 22 Zn 0.64624094281246 0.64624094281246 0.64624094281246 65.380 23 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.681975310000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.681975310000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.681975310000001 Atomic positions (fractional): 1 B 0.50000000000000 0.00000000000000 0.75000000000000 10.811 > 1 2 B 0.50000000000000 0.25000000000000 0.00000000000000 10.811 > 2 3 B 0.00000000000000 0.25000000000000 0.50000000000000 10.811 > 3 4 B 0.25000000000000 0.00000000000000 0.50000000000000 10.811 > 4 5 B 0.25000000000000 0.50000000000000 0.00000000000000 10.811 > 5 6 B 0.00000000000000 0.50000000000000 0.75000000000000 10.811 > 6 7 B 0.00000000000000 0.50000000000000 0.25000000000000 10.811 > 1 8 B 0.00000000000000 0.75000000000000 0.50000000000000 10.811 > 2 9 B 0.50000000000000 0.75000000000000 0.00000000000000 10.811 > 3 10 B 0.75000000000000 0.50000000000000 0.00000000000000 10.811 > 4 11 B 0.75000000000000 0.00000000000000 0.50000000000000 10.811 > 5 12 B 0.50000000000000 0.00000000000000 0.25000000000000 10.811 > 6 13 O 0.57220608031681 0.14372470339551 0.14372470339551 15.999 > 13 14 O 0.92779391968319 0.35627529660449 0.64372470339551 15.999 > 14 15 O 0.42779391968319 0.14372470339551 0.85627529660449 15.999 > 15 16 O 0.35627529660449 0.35627529660449 0.07220608031681 15.999 > 16 17 O 0.14372470339551 0.85627529660449 0.42779391968319 15.999 > 17 18 O 0.14372470339551 0.42779391968319 0.85627529660449 15.999 > 18 19 O 0.85627529660449 0.57220608031681 0.85627529660449 15.999 > 19 20 O 0.14372470339551 0.57220608031681 0.14372470339551 15.999 > 20 21 O 0.14372470339551 0.14372470339551 0.57220608031681 15.999 > 21 22 O 0.85627529660449 0.14372470339551 0.42779391968319 15.999 > 22 23 O 0.35627529660449 0.92779391968319 0.64372470339551 15.999 > 23 24 O 0.57220608031681 0.85627529660449 0.85627529660449 15.999 > 24 25 O 0.07220608031681 0.64372470339551 0.64372470339551 15.999 > 13 26 O 0.42779391968319 0.85627529660449 0.14372470339551 15.999 > 14 27 O 0.92779391968319 0.64372470339551 0.35627529660449 15.999 > 15 28 O 0.85627529660449 0.85627529660449 0.57220608031681 15.999 > 16 29 O 0.64372470339551 0.35627529660449 0.92779391968319 15.999 > 17 30 O 0.64372470339551 0.92779391968319 0.35627529660449 15.999 > 18 31 O 0.35627529660449 0.07220608031681 0.35627529660449 15.999 > 19 32 O 0.64372470339551 0.07220608031681 0.64372470339551 15.999 > 20 33 O 0.64372470339551 0.64372470339551 0.07220608031681 15.999 > 21 34 O 0.35627529660449 0.64372470339551 0.92779391968319 15.999 > 22 35 O 0.85627529660449 0.42779391968319 0.14372470339551 15.999 > 23 36 O 0.07220608031681 0.35627529660449 0.35627529660449 15.999 > 24 37 Zn 0.32312047140623 0.67687952859377 0.67687952859377 65.380 > 37 38 Zn 0.67687952859377 0.32312047140623 0.67687952859377 65.380 > 38 39 Zn 0.17687952859377 0.17687952859377 0.82312047140623 65.380 > 39 40 Zn 0.32312047140623 0.32312047140623 0.32312047140623 65.380 > 40 41 Zn 0.82312047140623 0.17687952859377 0.17687952859377 65.380 > 37 42 Zn 0.17687952859377 0.82312047140623 0.17687952859377 65.380 > 38 43 Zn 0.67687952859377 0.67687952859377 0.32312047140623 65.380 > 39 44 Zn 0.82312047140623 0.82312047140623 0.82312047140623 65.380 > 40 45 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 45 46 Se 0.50000000000000 0.50000000000000 0.50000000000000 78.960 > 45 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5421457 0.0000000 0.0000000 0.0000000 3.5421457 0.0000000 0.0000000 0.0000000 3.5421457 -------------------------- Born effective charges -------------------------- 1 B 2.5615456 -0.1580895 -0.0000000 0.1580895 2.5615456 0.0000000 -0.0000000 0.0000000 2.5523146 2 B 2.5615456 0.0000000 0.1580895 -0.0000000 2.5523146 0.0000000 -0.1580895 0.0000000 2.5615456 3 B 2.5615456 0.0000000 -0.1580895 -0.0000000 2.5523146 0.0000000 0.1580895 0.0000000 2.5615456 4 B 2.5523146 0.0000000 -0.0000000 -0.0000000 2.5615456 -0.1580895 -0.0000000 0.1580895 2.5615456 5 B 2.5523146 0.0000000 -0.0000000 -0.0000000 2.5615456 0.1580895 -0.0000000 -0.1580895 2.5615456 6 B 2.5615456 0.1580895 -0.0000000 -0.1580895 2.5615456 0.0000000 -0.0000000 0.0000000 2.5523146 7 O -1.8831052 -0.0418240 -0.0418240 0.0286029 -1.8915003 0.6954139 0.0286029 0.6954139 -1.8915003 8 O -1.8831052 -0.0418240 0.0418240 0.0286029 -1.8915003 -0.6954139 -0.0286029 -0.6954139 -1.8915003 9 O -1.8831052 0.0418240 -0.0418240 -0.0286029 -1.8915003 -0.6954139 0.0286029 -0.6954139 -1.8915003 10 O -1.8915003 0.6954139 -0.0286029 0.6954139 -1.8915003 -0.0286029 0.0418240 0.0418240 -1.8831052 11 O -1.8915003 -0.6954139 -0.0286029 -0.6954139 -1.8915003 0.0286029 0.0418240 -0.0418240 -1.8831052 12 O -1.8915003 -0.0286029 -0.6954139 0.0418240 -1.8831052 -0.0418240 -0.6954139 0.0286029 -1.8915003 13 O -1.8915003 -0.0286029 0.6954139 0.0418240 -1.8831052 0.0418240 0.6954139 -0.0286029 -1.8915003 14 O -1.8915003 0.0286029 0.6954139 -0.0418240 -1.8831052 -0.0418240 0.6954139 0.0286029 -1.8915003 15 O -1.8915003 0.6954139 0.0286029 0.6954139 -1.8915003 0.0286029 -0.0418240 -0.0418240 -1.8831052 16 O -1.8915003 -0.6954139 0.0286029 -0.6954139 -1.8915003 -0.0286029 -0.0418240 0.0418240 -1.8831052 17 O -1.8915003 0.0286029 -0.6954139 -0.0418240 -1.8831052 0.0418240 -0.6954139 -0.0286029 -1.8915003 18 O -1.8831052 0.0418240 0.0418240 -0.0286029 -1.8915003 0.6954139 -0.0286029 0.6954139 -1.8915003 19 Zn 2.0740583 -0.1055973 -0.1055973 -0.1055973 2.0740583 0.1055973 -0.1055973 0.1055973 2.0740583 20 Zn 2.0740583 -0.1055973 0.1055973 -0.1055973 2.0740583 -0.1055973 0.1055973 -0.1055973 2.0740583 21 Zn 2.0740583 0.1055973 -0.1055973 0.1055973 2.0740583 -0.1055973 -0.1055973 -0.1055973 2.0740583 22 Zn 2.0740583 0.1055973 0.1055973 0.1055973 2.0740583 0.1055973 0.1055973 0.1055973 2.0740583 23 Se -0.9826210 0.0000000 -0.0000000 -0.0000000 -0.9826210 0.0000000 -0.0000000 0.0000000 -0.9826210 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000033 (xzy) -0.00000033 (xzy) -0.00000033 (xyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 9 9 9 ] 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: 0.68, Number of G-points: 321, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.552 ( -0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 -0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 -0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 5.377 ( -0.000 0.000 0.000) 0.000 5.377 ( 0.000 0.000 0.000) 0.000 5.377 ( -0.000 -0.000 0.000) 0.000 5.542 ( -0.000 -0.000 0.000) 0.000 5.542 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 7.489 ( 0.000 -0.000 0.000) 0.000 7.489 ( 0.000 0.000 0.000) 0.000 7.489 ( -0.000 -0.000 0.000) 0.000 8.226 ( 0.000 0.000 0.000) 0.000 8.226 ( 0.000 0.000 0.000) 0.000 8.226 ( 0.000 0.000 0.000) 0.000 8.493 ( -0.000 -0.000 0.000) 0.000 8.493 ( 0.000 0.000 0.000) 0.000 8.493 ( 0.000 0.000 0.000) 0.000 11.213 ( 0.000 -0.000 0.000) 0.000 11.742 ( 0.000 0.000 0.000) 0.000 11.742 ( -0.000 0.000 0.000) 0.000 12.094 ( 0.000 0.000 0.000) 0.000 13.207 ( -0.000 0.000 0.000) 0.000 13.207 ( 0.000 0.000 0.000) 0.000 13.207 ( 0.000 -0.000 0.000) 0.000 13.237 ( 0.000 0.000 0.000) 0.000 13.237 ( -0.000 0.000 0.000) 0.000 13.237 ( 0.000 0.000 0.000) 0.000 18.458 ( 0.000 0.000 0.000) 0.000 18.458 ( 0.000 0.000 0.000) 0.000 18.458 ( 0.000 0.000 0.000) 0.000 19.330 ( 0.000 0.000 0.000) 0.000 19.330 ( 0.000 -0.000 0.000) 0.000 19.330 ( 0.000 0.000 0.000) 0.000 20.386 ( -0.000 -0.000 0.000) 0.000 20.469 ( -0.000 0.000 0.000) 0.000 20.469 ( -0.000 -0.000 0.000) 0.000 20.469 ( 0.000 0.000 0.000) 0.000 20.707 ( 0.000 0.000 0.000) 0.000 20.707 ( 0.000 -0.000 0.000) 0.000 23.119 ( 0.000 -0.000 0.000) 0.000 23.119 ( 0.000 0.000 0.000) 0.000 23.119 ( 0.000 0.000 0.000) 0.000 23.889 ( 0.000 0.000 0.000) 0.000 23.889 ( 0.000 0.000 0.000) 0.000 26.184 ( 0.000 0.000 0.000) 0.000 26.765 ( -0.000 -0.000 0.000) 0.000 26.765 ( -0.000 0.000 0.000) 0.000 26.765 ( 0.000 -0.000 0.000) 0.000 27.173 ( 0.000 0.000 0.000) 0.000 27.173 ( -0.000 -0.000 0.000) 0.000 27.173 ( 0.000 0.000 0.000) 0.000 29.654 ( 0.000 -0.000 0.000) 0.000 29.654 ( -0.000 0.000 0.000) 0.000 29.654 ( 0.000 0.000 0.000) 0.000 30.611 ( 0.000 0.000 0.000) 0.000 30.611 ( 0.000 0.000 0.000) 0.000 30.611 ( 0.000 0.000 0.000) 0.000 31.754 ( 0.000 -0.000 0.000) 0.000 31.754 ( 0.000 0.000 0.000) 0.000 31.854 ( -0.000 -0.000 0.000) 0.000 31.854 ( -0.000 0.000 0.000) 0.000 31.854 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 0.000 29.925 29.925) 42.320 0.945 ( 0.000 31.609 31.609) 44.701 1.619 ( 0.000 53.626 53.626) 75.839 3.507 ( 0.000 -2.860 -2.860) 4.045 3.555 ( 0.000 0.170 0.170) 0.240 3.564 ( 0.000 0.935 0.935) 1.323 4.278 ( 0.000 -1.106 -1.106) 1.564 4.287 ( 0.000 -0.459 -0.459) 0.649 4.335 ( 0.000 2.706 2.706) 3.827 5.392 ( 0.000 -0.281 -0.281) 0.397 5.451 ( 0.000 4.738 4.738) 6.701 5.503 ( 0.000 -1.407 -1.407) 1.990 5.525 ( 0.000 -0.901 -0.901) 1.275 5.973 ( 0.000 -3.184 -3.184) 4.503 6.395 ( 0.000 7.042 7.042) 9.959 7.461 ( 0.000 -2.041 -2.041) 2.886 7.478 ( 0.000 -0.666 -0.666) 0.942 7.537 ( 0.000 2.650 2.650) 3.747 8.064 ( 0.000 -7.515 -7.515) 10.628 8.072 ( 0.000 -6.902 -6.902) 9.761 8.322 ( 0.000 -10.845 -10.845) 15.337 8.602 ( 0.000 -1.583 -1.583) 2.239 8.681 ( 0.000 8.622 8.622) 12.193 8.710 ( 0.000 10.994 10.994) 15.548 11.150 ( 0.000 -4.070 -4.070) 5.755 11.581 ( 0.000 -10.635 -10.635) 15.041 11.710 ( 0.000 -1.891 -1.891) 2.674 12.297 ( 0.000 12.651 12.651) 17.891 12.801 ( 0.000 -13.888 -13.888) 19.640 12.852 ( 0.000 -10.843 -10.843) 15.334 13.366 ( 0.000 7.695 7.695) 10.883 13.398 ( 0.000 12.398 12.398) 17.533 13.648 ( 0.000 15.113 15.113) 21.374 13.681 ( 0.000 16.607 16.607) 23.486 18.002 ( 0.000 -25.342 -25.342) 35.839 18.010 ( 0.000 -24.629 -24.629) 34.830 18.383 ( 0.000 -10.797 -10.797) 15.270 19.201 ( 0.000 -9.728 -9.728) 13.758 19.510 ( 0.000 6.220 6.220) 8.796 19.577 ( 0.000 10.960 10.960) 15.499 20.294 ( 0.000 -7.006 -7.006) 9.908 20.365 ( 0.000 -1.930 -1.930) 2.729 20.487 ( 0.000 0.169 0.169) 0.239 20.784 ( 0.000 6.296 6.296) 8.904 20.844 ( 0.000 6.138 6.138) 8.680 21.034 ( 0.000 0.792 0.792) 1.120 22.790 ( 0.000 -14.184 -14.184) 20.060 23.010 ( 0.000 -5.411 -5.411) 7.652 23.279 ( 0.000 10.599 10.599) 14.989 24.146 ( 0.000 15.058 15.058) 21.296 24.364 ( 0.000 24.297 24.297) 34.361 26.241 ( 0.000 3.761 3.761) 5.319 26.732 ( 0.000 -2.064 -2.064) 2.919 26.760 ( 0.000 -0.288 -0.288) 0.407 27.171 ( 0.000 -0.145 -0.145) 0.206 27.183 ( 0.000 0.522 0.522) 0.739 27.190 ( 0.000 1.000 1.000) 1.414 29.152 ( 0.000 -3.366 -3.366) 4.761 29.505 ( 0.000 -7.385 -7.385) 10.444 29.538 ( 0.000 -7.495 -7.495) 10.600 29.754 ( 0.000 -0.553 -0.553) 0.783 30.476 ( 0.000 -8.636 -8.636) 12.213 30.749 ( 0.000 8.486 8.486) 12.002 31.671 ( 0.000 -4.194 -4.194) 5.931 31.785 ( 0.000 1.069 1.069) 1.512 31.869 ( 0.000 -0.759 -0.759) 1.074 31.875 ( 0.000 2.004 2.004) 2.834 31.901 ( 0.000 2.959 2.959) 4.184 33.661 ( 0.000 2.444 2.444) 3.456 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 0.000 24.183 24.183) 34.200 1.796 ( 0.000 26.619 26.619) 37.645 2.860 ( 0.000 19.811 19.811) 28.017 3.554 ( 0.000 -0.512 -0.512) 0.724 3.582 ( 0.000 18.238 18.238) 25.793 3.618 ( 0.000 4.260 4.260) 6.025 4.239 ( 0.000 -1.397 -1.397) 1.976 4.288 ( 0.000 1.093 1.093) 1.546 4.448 ( 0.000 4.905 4.905) 6.937 5.284 ( 0.000 -5.823 -5.823) 8.234 5.468 ( 0.000 -1.759 -1.759) 2.487 5.537 ( 0.000 2.407 2.407) 3.404 5.665 ( 0.000 8.578 8.578) 12.131 5.963 ( 0.000 2.926 2.926) 4.137 6.577 ( 0.000 5.221 5.221) 7.383 7.363 ( 0.000 -4.743 -4.743) 6.708 7.457 ( 0.000 -0.887 -0.887) 1.255 7.633 ( 0.000 3.587 3.587) 5.073 7.847 ( 0.000 -10.710 -10.710) 15.146 7.873 ( 0.000 -5.140 -5.140) 7.269 7.979 ( 0.000 -9.337 -9.337) 13.205 8.508 ( 0.000 -4.692 -4.692) 6.636 8.951 ( 0.000 9.423 9.423) 13.325 9.052 ( 0.000 12.177 12.177) 17.221 10.993 ( 0.000 -7.120 -7.120) 10.069 11.188 ( 0.000 -14.636 -14.636) 20.698 11.656 ( 0.000 -1.601 -1.601) 2.264 12.330 ( 0.000 -13.228 -13.228) 18.708 12.581 ( 0.000 -8.118 -8.118) 11.480 12.849 ( 0.000 19.128 19.128) 27.051 13.673 ( 0.000 13.139 13.139) 18.581 13.817 ( 0.000 13.947 13.947) 19.725 14.158 ( 0.000 15.952 15.952) 22.560 14.159 ( 0.000 21.881 21.881) 30.944 17.183 ( 0.000 -29.857 -29.857) 42.224 17.215 ( 0.000 -29.113 -29.113) 41.171 17.977 ( 0.000 -16.184 -16.184) 22.888 18.727 ( 0.000 -22.723 -22.723) 32.136 19.553 ( 0.000 -2.231 -2.231) 3.155 19.809 ( 0.000 4.460 4.460) 6.308 20.202 ( 0.000 0.215 0.215) 0.304 20.292 ( 0.000 -2.352 -2.352) 3.327 20.454 ( 0.000 -1.941 -1.941) 2.745 20.999 ( 0.000 3.728 3.728) 5.272 21.000 ( 0.000 4.298 4.298) 6.078 21.086 ( 0.000 5.658 5.658) 8.002 22.502 ( 0.000 -4.816 -4.816) 6.811 22.879 ( 0.000 -3.335 -3.335) 4.716 23.691 ( 0.000 16.939 16.939) 23.955 24.635 ( 0.000 17.385 17.385) 24.586 25.090 ( 0.000 24.627 24.627) 34.828 26.381 ( 0.000 5.459 5.459) 7.720 26.662 ( 0.000 -2.538 -2.538) 3.590 26.754 ( 0.000 -0.059 -0.059) 0.083 27.165 ( 0.000 -0.238 -0.238) 0.336 27.189 ( 0.000 -0.306 -0.306) 0.433 27.212 ( 0.000 0.145 0.145) 0.206 28.954 ( 0.000 -9.292 -9.292) 13.141 29.265 ( 0.000 -9.292 -9.292) 13.140 29.265 ( 0.000 -10.471 -10.471) 14.809 29.828 ( 0.000 6.447 6.447) 9.118 30.162 ( 0.000 -12.210 -12.210) 17.267 31.031 ( 0.000 9.998 9.998) 14.139 31.544 ( 0.000 -4.387 -4.387) 6.204 31.767 ( 0.000 -6.389 -6.389) 9.036 31.796 ( 0.000 0.189 0.189) 0.268 31.956 ( 0.000 2.703 2.703) 3.822 32.002 ( 0.000 3.681 3.681) 5.206 33.759 ( 0.000 4.109 4.109) 5.811 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 0.000 13.216 13.216) 18.690 2.455 ( 0.000 18.591 18.591) 26.292 2.883 ( 0.000 -4.982 -4.982) 7.045 3.503 ( 0.000 -3.314 -3.314) 4.687 3.727 ( 0.000 5.027 5.027) 7.110 4.149 ( 0.000 -1.478 -1.478) 2.090 4.380 ( 0.000 5.406 5.406) 7.645 4.536 ( 0.000 28.333 28.333) 40.069 4.598 ( 0.000 4.968 4.968) 7.025 5.117 ( 0.000 -5.174 -5.174) 7.317 5.436 ( 0.000 0.435 0.435) 0.615 5.587 ( 0.000 0.700 0.700) 0.989 5.924 ( 0.000 8.639 8.639) 12.218 6.149 ( 0.000 9.184 9.184) 12.988 6.690 ( 0.000 2.684 2.684) 3.796 7.217 ( 0.000 -3.856 -3.856) 5.453 7.351 ( 0.000 -9.069 -9.069) 12.825 7.569 ( 0.000 -3.141 -3.141) 4.442 7.701 ( 0.000 0.053 0.053) 0.075 7.793 ( 0.000 -0.141 -0.141) 0.199 7.806 ( 0.000 -4.426 -4.426) 6.260 8.328 ( 0.000 -7.621 -7.621) 10.778 9.204 ( 0.000 7.598 7.598) 10.746 9.391 ( 0.000 10.785 10.785) 15.252 10.638 ( 0.000 -15.153 -15.153) 21.430 10.915 ( 0.000 -5.062 -5.062) 7.159 11.618 ( 0.000 -1.330 -1.330) 1.881 11.957 ( 0.000 -11.260 -11.260) 15.923 12.377 ( 0.000 -5.857 -5.857) 8.283 13.461 ( 0.000 22.016 22.016) 31.135 14.107 ( 0.000 16.521 16.521) 23.364 14.137 ( 0.000 8.217 8.217) 11.621 14.579 ( 0.000 12.638 12.638) 17.873 14.914 ( 0.000 28.490 28.490) 40.291 16.339 ( 0.000 -27.013 -27.013) 38.203 16.378 ( 0.000 -27.854 -27.854) 39.392 17.509 ( 0.000 -15.072 -15.072) 21.314 17.948 ( 0.000 -29.999 -29.999) 42.425 19.464 ( 0.000 -3.140 -3.140) 4.441 19.833 ( 0.000 -1.941 -1.941) 2.744 20.233 ( 0.000 1.181 1.181) 1.671 20.267 ( 0.000 0.554 0.554) 0.783 20.398 ( 0.000 -1.725 -1.725) 2.439 21.009 ( 0.000 -0.674 -0.674) 0.953 21.086 ( 0.000 1.709 1.709) 2.416 21.277 ( 0.000 4.985 4.985) 7.049 22.498 ( 0.000 3.362 3.362) 4.754 22.816 ( 0.000 -1.203 -1.203) 1.701 24.192 ( 0.000 16.418 16.418) 23.218 25.093 ( 0.000 13.408 13.408) 18.962 25.735 ( 0.000 19.047 19.047) 26.937 26.530 ( 0.000 4.413 4.413) 6.241 26.605 ( 0.000 -0.969 -0.969) 1.370 26.755 ( 0.000 0.051 0.051) 0.072 27.157 ( 0.000 -1.549 -1.549) 2.190 27.158 ( 0.000 -0.538 -0.538) 0.761 27.178 ( 0.000 -2.750 -2.750) 3.889 28.685 ( 0.000 -8.382 -8.382) 11.853 28.982 ( 0.000 -8.344 -8.344) 11.800 29.006 ( 0.000 -7.699 -7.699) 10.889 29.817 ( 0.000 -10.836 -10.836) 15.324 30.092 ( 0.000 10.897 10.897) 15.411 31.283 ( 0.000 6.490 6.490) 9.178 31.421 ( 0.000 -4.386 -4.386) 6.202 31.525 ( 0.000 -8.836 -8.836) 12.496 31.814 ( 0.000 1.198 1.198) 1.694 32.003 ( 0.000 0.406 0.406) 0.575 32.099 ( 0.000 2.760 2.760) 3.903 33.877 ( 0.000 3.678 3.678) 5.202 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.427 ( 0.000 0.747 0.747) 1.056 2.824 ( 0.000 0.586 0.586) 0.829 2.857 ( 0.000 8.534 8.534) 12.069 3.378 ( 0.000 -4.162 -4.162) 5.887 3.893 ( 0.000 6.047 6.047) 8.552 4.052 ( 0.000 -4.593 -4.593) 6.495 4.555 ( 0.000 4.902 4.902) 6.933 4.703 ( 0.000 1.796 1.796) 2.540 5.004 ( 0.000 -2.295 -2.295) 3.245 5.029 ( 0.000 5.825 5.825) 8.238 5.531 ( 0.000 4.483 4.483) 6.340 5.581 ( 0.000 -0.633 -0.633) 0.895 6.145 ( 0.000 5.931 5.931) 8.388 6.340 ( 0.000 1.701 1.701) 2.405 6.725 ( 0.000 -0.369 -0.369) 0.522 7.100 ( 0.000 -5.361 -5.361) 7.582 7.296 ( 0.000 10.274 10.274) 14.529 7.580 ( 0.000 1.758 1.758) 2.486 7.644 ( 0.000 -4.954 -4.954) 7.006 7.696 ( 0.000 -2.977 -2.977) 4.211 7.769 ( 0.000 -2.351 -2.351) 3.325 8.122 ( 0.000 -4.553 -4.553) 6.439 9.360 ( 0.000 2.793 2.793) 3.950 9.631 ( 0.000 4.856 4.856) 6.868 10.295 ( 0.000 -6.815 -6.815) 9.638 10.815 ( 0.000 -1.889 -1.889) 2.672 11.557 ( 0.000 -2.448 -2.448) 3.463 11.745 ( 0.000 -2.904 -2.904) 4.107 12.256 ( 0.000 -2.239 -2.239) 3.167 14.052 ( 0.000 16.249 16.249) 22.979 14.286 ( 0.000 1.559 1.559) 2.205 14.583 ( 0.000 14.065 14.065) 19.891 14.846 ( 0.000 4.798 4.798) 6.785 15.408 ( 0.000 -6.326 -6.326) 8.946 15.679 ( 0.000 -17.700 -17.700) 25.032 16.023 ( 0.000 17.901 17.901) 25.316 17.063 ( 0.000 -28.733 -28.733) 40.635 17.177 ( 0.000 -6.577 -6.577) 9.301 19.396 ( 0.000 -1.307 -1.307) 1.848 19.768 ( 0.000 -1.581 -1.581) 2.236 20.256 ( 0.000 0.410 0.410) 0.580 20.292 ( 0.000 0.675 0.675) 0.955 20.362 ( 0.000 -0.693 -0.693) 0.980 20.991 ( 0.000 -0.386 -0.386) 0.546 21.112 ( 0.000 0.330 0.330) 0.466 21.364 ( 0.000 1.320 1.320) 1.866 22.604 ( 0.000 2.581 2.581) 3.650 22.797 ( 0.000 -0.221 -0.221) 0.313 24.555 ( 0.000 7.210 7.210) 10.196 25.369 ( 0.000 5.125 5.125) 7.247 26.126 ( 0.000 6.919 6.919) 9.784 26.620 ( 0.000 1.621 1.621) 2.292 26.630 ( 0.000 2.395 2.395) 3.387 26.754 ( 0.000 -0.055 -0.055) 0.078 27.064 ( 0.000 -4.013 -4.013) 5.675 27.101 ( 0.000 -1.453 -1.453) 2.055 27.153 ( 0.000 -0.093 -0.093) 0.132 28.510 ( 0.000 -3.242 -3.242) 4.585 28.814 ( 0.000 -2.989 -2.989) 4.227 28.851 ( 0.000 -2.768 -2.768) 3.915 29.584 ( 0.000 -4.497 -4.497) 6.360 30.394 ( 0.000 8.004 8.004) 11.320 31.184 ( 0.000 -7.569 -7.569) 10.705 31.353 ( 0.000 -1.169 -1.169) 1.653 31.468 ( 0.000 2.036 2.036) 2.879 31.858 ( 0.000 1.378 1.378) 1.949 31.989 ( 0.000 -0.883 -0.883) 1.249 32.154 ( 0.000 1.000 1.000) 1.414 33.954 ( 0.000 1.435 1.435) 2.029 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 17.024 17.024 30.545) 38.893 1.555 ( 17.323 17.323 30.541) 39.153 2.635 ( 19.964 19.964 45.809) 53.811 3.496 ( 4.066 4.066 4.496) 7.299 3.568 ( 0.311 0.311 0.888) 0.991 3.575 ( 0.293 0.293 2.032) 2.074 4.259 ( -0.902 -0.902 -0.813) 1.513 4.284 ( -0.484 -0.484 1.291) 1.461 4.399 ( 1.830 1.830 4.398) 5.103 5.357 ( -2.257 -2.257 -6.007) 6.802 5.462 ( -3.647 -3.647 1.955) 5.515 5.537 ( 2.610 2.610 4.166) 5.566 5.575 ( 2.719 2.719 6.669) 7.698 5.949 ( 2.534 2.534 -0.601) 3.633 6.539 ( 3.429 3.429 7.529) 8.955 7.406 ( -1.425 -1.425 -4.973) 5.365 7.443 ( -0.430 -0.430 -2.144) 2.229 7.615 ( 1.338 1.338 5.319) 5.645 7.903 ( -4.514 -4.514 -9.803) 11.698 7.933 ( -4.665 -4.665 -5.350) 8.495 8.054 ( -5.069 -5.069 -17.329) 18.753 8.561 ( -0.940 -0.940 -4.010) 4.225 8.892 ( 3.838 3.838 12.982) 14.071 8.930 ( 4.568 4.568 14.753) 16.106 11.048 ( -2.415 -2.415 -6.816) 7.624 11.309 ( -2.653 -2.653 -22.734) 23.041 11.649 ( -11.542 -11.542 5.647) 17.272 12.538 ( 0.383 0.383 -4.842) 4.872 12.546 ( -7.008 -7.008 -13.899) 17.070 12.690 ( 4.451 4.451 12.552) 14.042 13.576 ( 11.613 11.613 8.954) 18.706 13.753 ( 11.521 11.521 21.966) 27.349 13.984 ( 7.779 7.779 18.975) 21.933 14.018 ( 8.471 8.471 21.316) 24.451 17.419 ( -16.913 -16.913 -33.756) 41.372 17.426 ( -16.497 -16.497 -33.134) 40.524 18.113 ( -7.692 -7.692 -18.402) 21.376 18.966 ( -11.303 -11.303 -13.450) 20.890 19.494 ( 0.197 0.197 -15.417) 15.419 19.714 ( 5.220 5.220 3.799) 8.302 20.275 ( 0.435 0.435 0.713) 0.942 20.327 ( -1.449 -1.449 -4.447) 4.896 20.368 ( -10.515 -10.515 6.889) 16.389 20.900 ( 5.610 5.610 2.336) 8.271 20.986 ( 2.321 2.321 8.848) 9.437 21.157 ( 12.368 12.368 0.373) 17.494 22.450 ( 7.929 7.929 -28.399) 30.533 23.095 ( -16.564 -16.564 21.466) 31.773 23.447 ( 2.153 2.153 18.715) 18.961 24.571 ( 17.654 17.654 16.517) 29.936 24.840 ( 8.523 8.523 31.651) 33.869 26.340 ( 3.012 3.012 6.172) 7.499 26.708 ( 0.267 0.267 -3.099) 3.121 26.731 ( 0.681 0.681 -2.298) 2.491 27.164 ( -0.679 -0.679 0.107) 0.967 27.196 ( 0.458 0.458 -0.117) 0.659 27.206 ( 0.368 0.368 0.623) 0.812 29.080 ( -3.258 -3.258 -6.468) 7.942 29.205 ( -5.714 -5.714 -17.693) 19.451 29.382 ( -10.866 -10.866 -2.620) 15.588 29.792 ( 14.768 14.768 -12.665) 24.425 30.534 ( -9.181 -9.181 7.829) 15.162 30.636 ( -7.495 -7.495 3.760) 11.246 31.570 ( 3.529 3.529 -14.226) 15.076 31.831 ( 1.120 1.120 4.407) 4.683 31.863 ( 1.106 1.106 -1.435) 2.123 31.920 ( 0.480 0.480 0.841) 1.080 31.988 ( -0.212 -0.212 8.416) 8.421 33.718 ( 2.220 2.220 3.266) 4.530 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 11.708 12.975 20.891) 27.237 2.224 ( 7.058 18.810 22.157) 29.909 2.956 ( -0.786 -4.465 -3.207) 5.554 3.559 ( 2.034 -2.350 -0.028) 3.108 3.640 ( -2.365 4.310 3.532) 6.053 4.132 ( 11.947 18.490 27.420) 35.163 4.248 ( 0.990 5.911 7.650) 9.718 4.332 ( 0.221 1.528 6.213) 6.402 4.513 ( -1.730 3.167 5.941) 6.951 5.214 ( 1.054 -4.810 -4.494) 6.666 5.433 ( -3.330 -2.782 1.361) 4.547 5.627 ( 5.872 0.873 4.300) 7.330 5.787 ( -0.217 9.094 9.108) 12.873 6.054 ( 3.183 6.270 6.156) 9.346 6.685 ( 3.684 3.000 6.075) 7.712 7.257 ( -2.074 -3.906 -10.188) 11.106 7.411 ( -1.602 -1.484 -2.070) 3.009 7.623 ( -1.896 -4.930 -14.991) 15.894 7.697 ( 0.572 0.753 2.046) 2.253 7.795 ( -2.146 -4.699 -3.133) 6.041 7.839 ( -5.269 -3.952 -2.817) 7.164 8.453 ( 1.330 -5.406 -4.491) 7.153 9.121 ( 0.644 3.180 11.138) 11.601 9.237 ( -0.827 7.503 14.076) 15.972 10.846 ( 2.531 -9.506 -16.879) 19.536 10.949 ( -2.239 -0.632 -13.379) 13.579 11.576 ( -14.605 -10.648 7.060) 19.405 12.176 ( 1.920 -14.274 -11.182) 18.234 12.372 ( -9.519 -2.841 -9.646) 13.847 13.177 ( 5.686 18.627 20.730) 28.444 13.935 ( 12.189 17.743 10.312) 23.869 14.171 ( 13.558 5.249 15.996) 21.616 14.415 ( 1.186 11.034 17.980) 21.129 14.592 ( 7.089 20.754 31.604) 38.468 16.636 ( -9.800 -21.342 -33.550) 40.953 16.675 ( -9.225 -20.337 -32.040) 39.054 17.673 ( -5.920 -12.759 -19.913) 24.379 18.414 ( 1.975 -27.744 -22.990) 36.086 19.234 ( -17.724 7.514 -23.265) 30.197 19.806 ( -0.340 1.702 1.290) 2.162 20.220 ( -1.180 0.939 -6.850) 7.014 20.308 ( 1.158 -1.358 1.078) 2.085 20.344 ( -2.962 -1.692 1.587) 3.762 20.998 ( 1.256 8.869 -4.580) 10.061 21.130 ( 0.583 0.669 8.280) 8.327 21.318 ( 16.322 0.617 6.945) 17.749 22.312 ( 4.733 16.863 -15.383) 23.311 23.115 ( -1.770 -26.196 26.415) 37.244 23.887 ( -8.220 13.297 22.574) 27.458 25.017 ( 13.150 10.739 15.533) 23.011 25.441 ( -1.856 14.909 24.778) 28.977 26.482 ( 2.076 3.892 5.771) 7.264 26.652 ( 3.390 -1.120 -2.336) 4.266 26.730 ( -0.590 2.659 -1.984) 3.370 27.154 ( -0.871 -0.647 -0.240) 1.112 27.180 ( 0.023 -0.908 -1.734) 1.958 27.200 ( -0.842 -1.362 -1.098) 1.941 28.824 ( 1.977 -8.144 -11.491) 14.223 28.956 ( -5.322 0.971 -15.061) 16.003 29.171 ( -6.924 -13.565 -1.143) 15.273 29.827 ( 10.032 13.952 -14.120) 22.241 30.287 ( 11.172 -21.797 8.343) 25.875 30.850 ( -24.824 14.838 2.808) 29.057 31.411 ( 3.103 6.640 -17.175) 18.674 31.763 ( 12.971 -1.993 -8.971) 15.897 31.891 ( 0.573 -1.836 0.865) 2.109 31.961 ( -5.972 -4.290 9.707) 12.178 32.109 ( -2.768 -4.713 12.388) 13.540 33.814 ( 0.037 3.707 3.506) 5.102 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( 6.958 2.974 5.139) 9.147 2.690 ( 1.728 13.078 8.524) 15.706 2.851 ( 0.107 -2.346 2.424) 3.375 3.485 ( 3.521 -5.782 -1.596) 6.955 3.790 ( -2.430 6.563 5.601) 8.964 4.136 ( 2.063 -5.370 -1.573) 5.964 4.469 ( -2.174 3.452 8.462) 9.394 4.633 ( -4.643 1.684 4.720) 6.831 4.849 ( 5.972 17.030 3.059) 18.305 5.154 ( 3.849 -5.827 9.383) 11.696 5.453 ( -1.348 2.331 2.636) 3.768 5.689 ( 8.356 -2.116 6.034) 10.522 6.058 ( 1.914 9.239 8.654) 12.803 6.264 ( -1.247 6.048 6.975) 9.316 6.758 ( 5.764 -1.462 -3.798) 7.056 7.102 ( -2.522 6.490 -5.045) 8.598 7.275 ( -0.711 -8.929 1.060) 9.020 7.518 ( -3.257 3.843 -1.943) 5.399 7.676 ( -1.813 -1.807 -2.402) 3.511 7.691 ( -2.950 -2.660 -4.407) 5.933 7.803 ( -0.548 -2.017 -0.488) 2.146 8.290 ( 3.488 -10.870 -0.292) 11.420 9.278 ( -5.680 0.938 5.459) 7.934 9.515 ( -4.231 5.125 10.277) 12.238 10.456 ( 5.893 -7.449 -13.985) 16.906 10.822 ( 0.267 1.748 -7.936) 8.131 11.549 ( -11.692 -7.545 7.384) 15.753 11.848 ( -0.822 -12.907 -5.541) 14.070 12.218 ( -9.484 -2.288 -5.797) 11.349 13.760 ( 2.664 21.829 17.508) 28.110 14.299 ( 11.076 10.119 3.724) 15.458 14.459 ( 7.949 9.241 16.095) 20.190 14.774 ( -0.191 4.418 14.728) 15.378 15.378 ( 9.421 19.557 22.603) 31.339 15.921 ( -3.418 -13.325 -26.359) 29.732 15.996 ( -0.118 -13.916 -15.770) 21.032 17.235 ( -6.451 -9.348 -16.116) 19.716 17.585 ( 6.793 -33.459 -27.022) 43.541 19.062 ( -24.758 14.324 -22.537) 36.415 19.804 ( -1.947 -5.096 2.802) 6.133 20.179 ( -6.693 3.926 -3.651) 8.576 20.264 ( -10.983 -4.411 0.515) 11.847 20.362 ( 17.244 8.506 -7.537) 20.652 21.031 ( -1.861 8.974 -7.935) 12.123 21.239 ( 1.486 -0.337 6.412) 6.591 21.361 ( 18.384 -6.959 6.203) 20.612 22.420 ( 1.586 16.507 -7.009) 18.003 23.123 ( 2.969 -27.477 28.268) 39.533 24.383 ( -5.847 10.757 18.460) 22.151 25.298 ( 1.604 3.339 8.491) 9.264 25.914 ( -9.894 8.854 14.638) 19.763 26.597 ( 1.617 2.811 2.859) 4.323 26.635 ( 4.000 1.253 0.478) 4.219 26.740 ( -0.190 1.992 -1.354) 2.416 27.113 ( -0.786 -2.671 -4.271) 5.098 27.122 ( -0.287 -1.685 -2.523) 3.047 27.158 ( -0.907 -1.543 0.452) 1.847 28.606 ( 5.182 -2.926 -6.808) 9.042 28.786 ( 0.780 3.258 -11.630) 12.103 28.991 ( -0.718 -10.450 1.264) 10.550 29.699 ( 7.745 -1.860 -11.474) 13.967 30.290 ( 0.347 2.452 6.731) 7.172 31.073 ( -12.662 10.934 1.730) 16.819 31.280 ( 2.109 10.250 -17.135) 20.078 31.554 ( 14.465 -2.043 -13.869) 20.143 31.902 ( -2.036 -1.315 3.644) 4.377 31.997 ( -4.084 -8.756 8.355) 12.773 32.202 ( -5.089 -9.540 14.338) 17.958 33.906 ( -1.552 2.800 2.166) 3.866 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( 5.295 0.031 -0.031) 5.295 2.810 ( -0.855 2.528 -2.528) 3.677 2.934 ( 0.446 -1.462 1.462) 2.115 3.407 ( 4.880 -3.293 3.293) 6.746 3.929 ( -4.332 2.084 -2.084) 5.239 4.041 ( 4.192 -3.762 3.762) 6.774 4.583 ( -3.596 -3.144 3.144) 5.719 4.675 ( -5.950 -1.148 1.148) 6.168 4.927 ( 5.458 9.055 -9.055) 13.920 5.206 ( 4.385 -8.601 8.601) 12.929 5.507 ( 1.696 4.134 -4.134) 6.087 5.734 ( 7.477 -7.577 7.577) 13.066 6.227 ( 1.543 -2.462 2.462) 3.809 6.362 ( 2.095 -0.279 0.279) 2.132 6.627 ( -1.349 9.625 -9.625) 13.679 7.107 ( -2.696 -7.250 7.250) 10.601 7.431 ( 2.826 1.033 -1.033) 3.181 7.510 ( -3.844 6.515 -6.515) 9.984 7.604 ( -0.316 -1.044 1.044) 1.509 7.607 ( -3.081 0.605 -0.605) 3.197 7.751 ( 0.654 0.293 -0.293) 0.774 8.199 ( 3.464 -9.716 9.716) 14.170 9.314 ( -10.414 -0.892 0.892) 10.490 9.636 ( -5.882 -2.303 2.303) 6.724 10.298 ( 8.970 2.012 -2.012) 9.410 10.773 ( 1.236 5.143 -5.143) 7.377 11.559 ( -2.664 -5.721 5.721) 8.518 11.696 ( -9.418 -5.827 5.827) 12.514 12.157 ( -9.633 1.310 -1.310) 9.809 14.171 ( 5.155 7.177 -7.177) 11.384 14.308 ( 1.018 -3.149 3.149) 4.568 14.787 ( 10.647 0.789 -0.789) 10.705 14.888 ( -6.889 -6.525 6.525) 11.515 15.384 ( 10.060 3.259 -3.259) 11.066 15.538 ( 4.891 4.372 -4.372) 7.884 16.296 ( 5.277 -2.497 2.497) 6.350 16.847 ( 7.753 0.280 -0.280) 7.763 17.071 ( -7.023 -0.260 0.260) 7.033 19.001 ( -26.110 19.432 -19.432) 37.908 19.780 ( -2.556 -5.681 5.681) 8.430 20.204 ( -20.047 -8.260 8.260) 23.202 20.216 ( 0.335 10.543 -10.543) 14.913 20.367 ( 19.987 10.161 -10.161) 24.616 21.038 ( -3.387 8.604 -8.604) 12.630 21.299 ( -6.090 -1.755 1.755) 6.576 21.335 ( 27.153 -8.836 8.836) 29.890 22.500 ( 0.951 9.893 -9.893) 14.023 23.131 ( 4.166 -28.103 28.103) 39.961 24.619 ( -1.442 -3.695 3.695) 5.420 25.373 ( -7.040 -2.303 2.303) 7.757 26.084 ( -13.703 -2.480 2.480) 14.144 26.640 ( 1.493 0.369 -0.369) 1.582 26.669 ( 2.503 0.649 -0.649) 2.666 26.747 ( -0.045 0.822 -0.822) 1.163 27.033 ( 1.041 0.680 -0.680) 1.418 27.088 ( 0.233 0.544 -0.544) 0.804 27.152 ( -0.866 -0.792 0.792) 1.416 28.539 ( 8.322 1.911 -1.911) 8.750 28.725 ( 2.942 7.432 -7.432) 10.915 28.923 ( 1.697 -6.021 6.021) 8.682 29.584 ( 6.982 2.270 -2.270) 7.685 30.382 ( -8.029 3.102 -3.102) 9.150 31.179 ( 4.572 0.770 -0.770) 4.700 31.242 ( 1.824 9.270 -9.270) 13.236 31.394 ( 5.632 13.459 -13.459) 19.849 31.935 ( -2.776 3.907 -3.907) 6.184 31.977 ( -3.471 -15.296 15.296) 21.909 32.238 ( -5.866 -13.132 13.132) 19.475 33.944 ( -2.059 0.333 -0.333) 2.112 ======================= Grid point 21 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 7.354 7.354 10.153) 14.534 2.558 ( 7.961 7.961 7.463) 13.508 2.876 ( -1.819 -1.819 -0.275) 2.587 3.612 ( -0.587 -0.587 1.293) 1.536 3.661 ( 1.843 1.843 3.750) 4.567 4.219 ( -1.455 -1.455 0.311) 2.082 4.413 ( 0.149 0.149 8.668) 8.670 4.578 ( -2.187 -2.187 6.820) 7.488 4.755 ( 13.981 13.981 8.835) 21.656 5.241 ( 1.128 1.128 8.372) 8.522 5.422 ( -2.628 -2.628 3.308) 4.976 5.814 ( 5.665 5.665 7.848) 11.215 5.952 ( 6.408 6.408 8.933) 12.724 6.208 ( 2.814 2.814 7.676) 8.646 6.879 ( 7.644 7.644 9.643) 14.487 6.972 ( -4.144 -4.144 -19.998) 20.839 7.391 ( -1.562 -1.562 1.225) 2.526 7.409 ( -4.244 -4.244 -7.429) 9.551 7.673 ( -2.038 -2.038 -1.810) 3.403 7.695 ( -3.972 -3.972 -3.008) 6.372 7.809 ( -0.910 -0.910 1.035) 1.651 8.418 ( -2.058 -2.058 0.796) 3.018 9.219 ( -4.418 -4.418 4.338) 7.606 9.432 ( -0.715 -0.715 13.646) 13.684 10.590 ( 1.524 1.524 -18.390) 18.516 10.786 ( 0.823 0.823 -8.939) 9.015 11.505 ( -13.740 -13.740 12.770) 23.252 12.012 ( -9.263 -9.263 -6.830) 14.773 12.096 ( -7.120 -7.120 -7.590) 12.610 13.607 ( 13.842 13.842 18.304) 26.800 14.294 ( 17.480 17.480 7.947) 25.967 14.484 ( 4.046 4.046 7.769) 9.649 14.734 ( 3.705 3.705 20.035) 20.709 15.277 ( 19.083 19.083 33.219) 42.800 15.996 ( -10.340 -10.340 -31.692) 34.903 16.128 ( -8.439 -8.439 -22.181) 25.188 17.256 ( -10.482 -10.482 -19.424) 24.434 18.048 ( -12.528 -12.528 -22.348) 28.519 18.593 ( -5.508 -5.508 -32.738) 33.652 19.839 ( -4.529 -4.529 7.051) 9.526 20.082 ( 0.826 0.826 -9.550) 9.621 20.205 ( -11.550 -11.550 3.501) 16.705 20.450 ( 16.811 16.811 -10.309) 25.914 20.912 ( 11.458 11.458 -18.229) 24.390 21.228 ( -10.190 -10.190 15.335) 21.044 21.654 ( 10.250 10.250 8.808) 16.961 22.263 ( 8.748 8.748 -5.808) 13.667 23.415 ( -14.672 -14.672 28.947) 35.616 24.199 ( 2.915 2.915 26.140) 26.463 25.313 ( 3.206 3.206 6.091) 7.594 25.735 ( -2.124 -2.124 18.876) 19.113 26.588 ( 2.624 2.624 3.575) 5.153 26.680 ( 2.447 2.447 -0.379) 3.482 26.702 ( 1.875 1.875 -2.296) 3.508 27.123 ( -1.149 -1.149 -3.004) 3.415 27.134 ( -1.033 -1.033 -2.968) 3.308 27.165 ( -2.003 -2.003 0.053) 2.833 28.685 ( 1.692 1.692 -9.547) 9.843 28.756 ( 2.210 2.210 -9.633) 10.127 29.069 ( -5.936 -5.936 0.463) 8.407 29.780 ( 7.748 7.748 -11.020) 15.540 30.331 ( -6.113 -6.113 -9.369) 12.748 30.815 ( 6.151 6.151 14.693) 17.075 31.209 ( 7.332 7.332 -19.863) 22.406 31.775 ( 5.201 5.201 -13.710) 15.558 31.793 ( 0.729 0.729 -5.860) 5.950 32.070 ( -10.946 -10.946 18.276) 23.950 32.232 ( -9.252 -9.252 15.587) 20.351 33.867 ( 0.769 0.769 2.871) 3.070 ======================= Grid point 22 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 7.348 -1.003 -1.612) 7.589 2.715 ( -1.837 6.740 -1.663) 7.181 2.950 ( 1.581 0.872 5.718) 5.996 3.566 ( 5.907 -5.823 2.268) 8.599 3.783 ( -5.559 5.796 1.009) 8.094 4.182 ( 2.877 -5.007 2.163) 6.167 4.551 ( -4.350 -0.549 9.081) 10.084 4.619 ( -5.832 -4.763 4.614) 8.831 4.887 ( 8.590 10.427 -8.401) 15.908 5.369 ( 4.721 -3.935 7.371) 9.597 5.466 ( -0.988 2.732 1.523) 3.280 5.962 ( 12.572 -2.041 8.144) 15.118 6.223 ( 3.341 10.308 7.664) 13.272 6.322 ( -2.187 2.282 4.813) 5.758 6.598 ( 0.210 -5.632 -18.982) 19.801 7.148 ( -0.133 1.078 6.810) 6.896 7.288 ( -4.934 2.593 -0.060) 5.575 7.440 ( -0.272 3.168 2.611) 4.114 7.608 ( -1.118 -2.667 -2.078) 3.561 7.624 ( -1.926 -2.120 -1.516) 3.241 7.775 ( 0.853 -0.936 -3.013) 3.268 8.429 ( 4.623 -9.555 11.757) 15.840 9.129 ( -16.418 -4.338 -3.970) 17.439 9.574 ( -7.401 -4.263 9.832) 13.024 10.439 ( 11.823 2.514 -6.525) 13.736 10.701 ( 0.968 6.428 -9.852) 11.803 11.558 ( -9.879 -7.253 15.595) 19.834 11.747 ( -5.989 -16.371 -0.585) 17.442 11.969 ( -14.830 -1.318 -3.082) 15.204 14.055 ( 10.156 17.024 9.055) 21.793 14.467 ( 7.281 -7.289 0.816) 10.335 14.697 ( -1.170 13.551 8.743) 16.169 14.960 ( 2.858 -2.220 2.184) 4.227 15.526 ( 9.189 0.805 -12.470) 15.511 15.623 ( 5.707 0.548 -14.138) 15.256 16.244 ( 11.966 16.886 30.215) 36.623 16.891 ( -11.113 -5.177 -11.608) 16.884 17.368 ( 12.896 -28.702 -20.771) 37.704 18.274 ( -29.502 19.225 -28.127) 45.068 19.851 ( -3.405 -9.500 8.655) 13.295 20.027 ( -5.891 5.016 -3.269) 8.399 20.096 ( -12.002 -7.228 0.557) 14.021 20.511 ( 25.386 17.168 -15.089) 34.159 20.840 ( 8.926 19.968 -22.617) 31.463 21.279 ( -14.832 -14.889 16.686) 26.835 21.820 ( 22.107 -3.505 8.199) 23.838 22.342 ( -1.172 10.934 -6.037) 12.545 23.537 ( -5.286 -23.523 27.185) 36.336 24.624 ( 0.956 2.062 21.140) 21.262 25.294 ( -9.621 -6.022 -1.938) 11.514 25.896 ( -15.667 -5.475 10.708) 19.751 26.652 ( 2.300 1.807 0.562) 2.978 26.689 ( 2.745 1.522 -1.395) 3.434 26.729 ( 0.741 2.144 0.068) 2.270 27.055 ( 0.957 -0.619 -2.937) 3.150 27.085 ( -0.020 0.223 -2.271) 2.282 27.151 ( -1.512 -1.410 1.049) 2.318 28.633 ( 8.873 4.833 -4.963) 11.257 28.691 ( 5.609 6.016 -8.698) 11.971 29.027 ( 0.252 -4.531 3.993) 6.045 29.709 ( 10.948 0.627 -5.698) 12.358 30.158 ( -10.396 4.562 -10.095) 15.192 31.075 ( 6.916 12.914 -17.756) 23.020 31.176 ( 8.219 14.266 11.189) 19.907 31.523 ( 11.320 -7.375 -14.206) 19.605 31.783 ( -6.352 7.618 -7.751) 12.588 32.139 ( -8.070 -16.417 18.543) 26.047 32.292 ( -13.075 -13.024 15.099) 23.845 33.908 ( -1.540 0.198 1.488) 2.150 ======================= Grid point 31 (12/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.647 ( 1.135 1.135 -5.410) 5.643 2.647 ( 3.985 3.985 0.289) 5.643 3.008 ( -0.858 -0.858 0.858) 1.486 3.686 ( -2.852 -2.852 -3.866) 5.587 3.686 ( 1.626 1.626 5.091) 5.587 4.228 ( -1.272 -1.272 1.272) 2.203 4.600 ( -6.647 -6.647 4.922) 10.611 4.600 ( -5.497 -5.497 7.222) 10.611 4.887 ( 9.825 9.825 -9.825) 17.018 5.465 ( -0.814 -0.814 -0.489) 1.251 5.465 ( 0.054 0.054 1.249) 1.251 6.239 ( -0.191 -0.191 -12.903) 12.906 6.239 ( 8.538 8.538 4.555) 12.906 6.329 ( -3.488 -3.488 3.488) 6.042 6.427 ( 2.459 2.459 -2.459) 4.259 7.194 ( -3.702 -3.702 2.687) 5.884 7.194 ( -3.025 -3.025 4.040) 5.884 7.532 ( 1.871 1.871 -1.871) 3.241 7.582 ( -0.570 -0.570 -0.365) 0.886 7.582 ( 0.053 0.053 0.882) 0.886 7.756 ( 1.620 1.620 -1.620) 2.805 8.758 ( -14.286 -14.286 -8.991) 22.113 8.758 ( 1.232 1.232 22.045) 22.113 9.591 ( -9.255 -9.255 9.255) 16.030 10.563 ( 4.346 4.346 -12.892) 14.282 10.563 ( 10.043 10.043 -1.497) 14.282 11.649 ( -12.402 -12.402 12.402) 21.480 11.740 ( -9.619 -9.619 0.304) 13.606 11.740 ( -3.409 -3.409 12.724) 13.606 14.214 ( 9.657 9.657 -9.657) 16.727 14.626 ( -11.099 -11.099 -1.131) 15.738 14.626 ( -2.946 -2.946 15.176) 15.738 14.948 ( 14.909 14.909 -14.909) 25.824 15.570 ( 6.371 6.371 -8.321) 12.264 15.570 ( 7.671 7.671 -5.721) 12.264 16.672 ( -1.844 -1.844 1.844) 3.193 16.692 ( -3.559 -3.559 3.559) 6.165 17.528 ( -4.938 -4.938 -26.582) 27.484 17.528 ( 16.075 16.075 15.445) 27.484 19.947 ( -27.619 -27.619 27.619) 47.838 19.954 ( 5.875 5.875 -8.222) 11.689 19.954 ( 7.439 7.439 -5.092) 11.689 20.663 ( 17.679 17.679 -27.031) 36.820 20.663 ( 23.913 23.913 -14.561) 36.820 21.293 ( -18.692 -18.692 18.692) 32.375 22.170 ( -0.956 -0.956 -14.012) 14.078 22.170 ( 9.023 9.023 5.945) 14.078 23.697 ( -18.190 -18.190 18.190) 31.506 24.998 ( -13.911 -13.911 -8.692) 21.508 24.998 ( 1.158 1.158 21.446) 21.508 25.846 ( -13.169 -13.169 13.169) 22.809 26.681 ( 1.334 1.334 -2.557) 3.178 26.681 ( 2.150 2.150 -0.927) 3.178 26.743 ( 0.425 0.425 -0.425) 0.735 27.056 ( 1.043 1.043 -2.370) 2.792 27.056 ( 1.928 1.928 -0.601) 2.792 27.147 ( -1.418 -1.418 1.418) 2.457 28.671 ( 7.292 7.292 -7.776) 12.915 28.671 ( 7.615 7.615 -7.130) 12.915 29.072 ( -2.247 -2.247 2.247) 3.893 29.865 ( -0.475 -0.475 -13.744) 13.761 29.865 ( 9.005 9.005 5.214) 13.761 30.988 ( 13.187 13.187 -13.187) 22.841 31.430 ( 13.565 13.565 -13.565) 23.495 31.542 ( -3.955 -3.955 -7.817) 9.613 31.542 ( 3.893 3.893 7.880) 9.613 32.260 ( -16.673 -16.673 11.711) 26.328 32.260 ( -13.365 -13.365 18.327) 26.328 33.908 ( -1.288 -1.288 1.288) 2.231 ======================= Grid point 102 (13/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 18.471 18.471 18.471) 31.992 2.090 ( 18.471 18.471 18.471) 31.992 2.969 ( 0.429 0.429 0.429) 0.742 3.581 ( 0.916 0.916 0.916) 1.586 3.581 ( 0.916 0.916 0.916) 1.586 3.975 ( 27.944 27.944 27.944) 48.401 4.264 ( 0.160 0.160 0.160) 0.277 4.264 ( 0.160 0.160 0.160) 0.277 4.447 ( 1.696 1.696 1.696) 2.938 5.329 ( -2.456 -2.456 -2.456) 4.253 5.329 ( -2.456 -2.456 -2.456) 4.253 5.678 ( 5.601 5.601 5.601) 9.701 5.678 ( 5.601 5.601 5.601) 9.701 6.039 ( 4.022 4.022 4.022) 6.966 6.669 ( 5.540 5.540 5.540) 9.596 7.362 ( -3.267 -3.267 -3.267) 5.658 7.362 ( -3.267 -3.267 -3.267) 5.658 7.692 ( 3.123 3.123 3.123) 5.409 7.776 ( -12.234 -12.234 -12.234) 21.190 7.786 ( -4.361 -4.361 -4.361) 7.553 7.786 ( -4.361 -4.361 -4.361) 7.553 8.513 ( -2.622 -2.622 -2.622) 4.542 9.074 ( 6.375 6.375 6.375) 11.042 9.074 ( 6.375 6.375 6.375) 11.042 10.964 ( -3.148 -3.148 -3.148) 5.452 11.234 ( -8.898 -8.898 -8.898) 15.411 11.234 ( -8.898 -8.898 -8.898) 15.411 12.332 ( -9.354 -9.354 -9.354) 16.201 12.332 ( -9.354 -9.354 -9.354) 16.201 13.038 ( 16.252 16.252 16.252) 28.149 13.970 ( 15.049 15.049 15.049) 26.066 14.267 ( 10.279 10.279 10.279) 17.804 14.267 ( 10.279 10.279 10.279) 17.804 14.314 ( 24.342 24.342 24.342) 42.161 16.830 ( -22.539 -22.539 -22.539) 39.039 16.830 ( -22.539 -22.539 -22.539) 39.039 17.788 ( -14.372 -14.372 -14.372) 24.894 18.622 ( -13.750 -13.750 -13.750) 23.815 19.476 ( -9.373 -9.373 -9.373) 16.234 19.476 ( -9.373 -9.373 -9.373) 16.234 20.272 ( -2.907 -2.907 -2.907) 5.035 20.333 ( 3.426 3.426 3.426) 5.934 20.333 ( 3.426 3.426 3.426) 5.934 21.027 ( 3.065 3.065 3.065) 5.308 21.027 ( 3.065 3.065 3.065) 5.308 21.493 ( 9.183 9.183 9.183) 15.905 22.698 ( -0.703 -0.703 -0.703) 1.218 22.698 ( -0.703 -0.703 -0.703) 1.218 23.611 ( 10.090 10.090 10.090) 17.476 25.118 ( 13.823 13.823 13.823) 23.942 25.118 ( 13.823 13.823 13.823) 23.942 26.454 ( 4.526 4.526 4.526) 7.840 26.721 ( -0.176 -0.176 -0.176) 0.304 26.721 ( -0.176 -0.176 -0.176) 0.304 27.148 ( -0.470 -0.470 -0.470) 0.813 27.198 ( -0.855 -0.855 -0.855) 1.482 27.198 ( -0.855 -0.855 -0.855) 1.482 29.015 ( -8.475 -8.475 -8.475) 14.679 29.015 ( -8.475 -8.475 -8.475) 14.679 29.033 ( -2.268 -2.268 -2.268) 3.929 30.247 ( 11.139 11.139 11.139) 19.293 30.357 ( -5.040 -5.040 -5.040) 8.729 30.357 ( -5.040 -5.040 -5.040) 8.729 31.680 ( -1.473 -1.473 -1.473) 2.552 31.680 ( -1.473 -1.473 -1.473) 2.552 31.876 ( 0.145 0.145 0.145) 0.251 32.002 ( 0.497 0.497 0.497) 0.861 32.002 ( 0.497 0.497 0.497) 0.861 33.779 ( 2.160 2.160 2.160) 3.742 ======================= Grid point 103 (14/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.491 ( 12.844 8.939 8.939) 18.021 2.579 ( 6.751 13.871 13.871) 20.745 2.866 ( -2.146 -4.477 -4.477) 6.685 3.573 ( 4.623 -1.485 -1.485) 5.077 3.675 ( -2.322 5.039 5.039) 7.495 4.214 ( 3.942 -2.474 -2.474) 5.271 4.339 ( -3.061 3.935 3.935) 6.351 4.506 ( -4.000 2.236 2.236) 5.099 4.781 ( 16.261 23.081 23.081) 36.468 5.202 ( 5.252 -3.360 -3.360) 7.083 5.362 ( -5.041 2.500 2.500) 6.157 5.790 ( 12.212 3.440 3.440) 13.146 5.944 ( 1.847 10.837 10.837) 15.437 6.176 ( 2.123 4.887 4.887) 7.231 6.860 ( 11.059 6.579 6.579) 14.452 7.178 ( -1.807 -5.480 -5.480) 7.957 7.274 ( -4.868 -7.680 -7.680) 11.902 7.456 ( -11.120 -5.154 -5.154) 13.296 7.678 ( -2.102 -2.385 -2.385) 3.974 7.688 ( -4.417 -3.189 -3.189) 6.313 7.776 ( 0.273 1.861 1.861) 2.645 8.403 ( 2.288 -4.884 -4.884) 7.276 9.174 ( -0.212 1.338 1.338) 1.903 9.300 ( -5.633 7.044 7.044) 11.444 10.769 ( 9.266 -12.269 -12.269) 19.670 10.910 ( -0.391 -3.125 -3.125) 4.436 11.227 ( -19.886 1.815 1.815) 20.051 11.973 ( -2.691 -12.886 -12.886) 18.421 12.127 ( -14.452 -6.322 -6.322) 16.995 13.554 ( 9.321 18.778 18.778) 28.144 14.415 ( 17.780 14.573 14.573) 27.219 14.459 ( 12.770 4.018 4.018) 13.977 14.590 ( 1.351 11.379 11.379) 16.148 15.150 ( 18.714 30.817 30.817) 47.430 16.177 ( -9.581 -20.361 -20.361) 30.347 16.217 ( -10.797 -19.550 -19.550) 29.681 17.330 ( -12.276 -16.033 -16.033) 25.784 18.081 ( 3.266 -24.281 -24.281) 34.493 19.015 ( -14.177 -11.795 -11.795) 21.891 19.437 ( -29.954 -1.566 -1.566) 30.035 20.147 ( 1.608 -4.992 -4.992) 7.241 20.325 ( 3.604 -0.619 -0.619) 3.709 20.533 ( 1.620 7.096 7.096) 10.165 21.029 ( 4.573 -2.297 -2.297) 5.609 21.175 ( -2.324 5.330 5.330) 7.888 21.673 ( 23.409 3.230 3.230) 23.850 22.584 ( 6.561 0.800 0.800) 6.658 22.865 ( -2.704 3.762 3.762) 5.967 24.024 ( -1.784 17.152 17.152) 24.322 25.301 ( 9.558 2.493 2.493) 10.187 25.564 ( -9.030 11.597 11.597) 18.721 26.580 ( 3.072 3.838 3.838) 6.237 26.697 ( 3.752 -0.288 -0.288) 3.774 26.741 ( -0.608 0.606 0.606) 1.051 27.135 ( -0.672 -0.623 -0.623) 1.107 27.148 ( -1.603 -2.653 -2.653) 4.080 27.151 ( -1.260 -1.645 -1.645) 2.646 28.770 ( 4.586 -5.109 -5.109) 8.557 28.882 ( -4.225 -2.380 -2.380) 5.402 28.978 ( -1.160 -2.636 -2.636) 3.904 30.027 ( 10.022 -10.997 -10.997) 18.502 30.254 ( 2.015 -0.271 -0.271) 2.051 30.751 ( -9.342 15.347 15.347) 23.630 31.511 ( 5.286 -5.088 -5.088) 8.929 31.743 ( -5.863 1.213 1.213) 6.109 31.898 ( 7.806 -6.877 -6.877) 12.470 31.899 ( -4.884 1.106 1.106) 5.128 32.022 ( -5.087 0.396 0.396) 5.117 33.844 ( -1.209 2.185 2.185) 3.318 ======================= Grid point 104 (15/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( 8.357 -0.747 -0.747) 8.423 2.822 ( -0.408 0.761 0.761) 1.150 2.868 ( 0.155 5.635 5.635) 7.970 3.505 ( 7.997 -2.216 -2.216) 8.589 3.833 ( -4.457 4.591 4.591) 7.875 4.126 ( 5.797 -2.974 -2.974) 7.162 4.461 ( -4.976 3.352 3.352) 6.873 4.552 ( -7.926 0.558 0.558) 7.965 5.142 ( 7.507 -0.884 -0.884) 7.611 5.167 ( 8.350 4.472 4.472) 10.475 5.489 ( -2.675 4.628 4.628) 7.070 5.866 ( 17.241 1.579 1.579) 17.385 6.211 ( 3.289 3.950 3.950) 6.482 6.331 ( 0.394 7.707 7.707) 10.907 6.778 ( 3.143 -8.534 -8.534) 12.472 7.021 ( -5.186 -5.950 -5.950) 9.884 7.349 ( 4.189 12.825 12.825) 18.615 7.438 ( -14.010 0.917 0.917) 14.070 7.607 ( -1.479 -1.975 -1.975) 3.161 7.613 ( -1.632 -3.195 -3.195) 4.805 7.787 ( 1.317 -1.199 -1.199) 2.147 8.253 ( 8.267 -4.290 -4.290) 10.254 9.149 ( -11.644 -1.839 -1.839) 11.931 9.449 ( -12.649 2.815 2.815) 13.260 10.520 ( 14.031 -4.116 -4.116) 15.191 10.856 ( 2.780 -1.003 -1.003) 3.121 11.352 ( -12.602 6.884 6.884) 15.924 11.618 ( -5.855 -11.159 -11.159) 16.832 11.992 ( -16.174 -2.588 -2.588) 16.583 14.083 ( 4.229 16.799 16.799) 24.130 14.441 ( 6.218 -6.456 -6.456) 11.046 14.701 ( -4.293 4.710 4.710) 7.924 14.948 ( 17.991 11.078 11.078) 23.856 15.624 ( 10.481 -6.359 -6.359) 13.810 15.743 ( 3.296 -11.740 -11.740) 16.926 16.137 ( 9.726 25.017 25.017) 36.692 16.955 ( -14.834 -7.938 -7.938) 18.603 17.296 ( 15.571 -26.472 -26.472) 40.546 18.804 ( -26.652 -3.378 -3.378) 27.077 19.397 ( -30.358 -0.883 -0.883) 30.384 20.036 ( 0.271 -2.135 -2.135) 3.031 20.313 ( 0.588 -0.227 -0.227) 0.670 20.731 ( 8.154 6.387 6.387) 12.169 20.914 ( -0.097 -5.137 -5.137) 7.265 21.288 ( -2.365 2.134 2.134) 3.834 21.710 ( 30.557 0.138 0.138) 30.558 22.655 ( 2.088 2.267 2.267) 3.826 22.932 ( 4.355 1.070 1.070) 4.611 24.483 ( -1.607 11.623 11.623) 16.515 25.260 ( -6.434 -3.772 -3.772) 8.358 25.774 ( -20.211 3.258 3.258) 20.730 26.660 ( 2.446 1.550 1.550) 3.284 26.707 ( 3.101 0.630 0.630) 3.227 26.751 ( -0.151 0.072 0.072) 0.182 27.073 ( 0.932 -1.854 -1.854) 2.783 27.103 ( 0.113 -0.783 -0.783) 1.113 27.134 ( -1.023 -0.130 -0.130) 1.039 28.705 ( 10.340 -0.214 -0.214) 10.344 28.867 ( 3.336 0.503 0.503) 3.411 28.898 ( 2.869 -2.163 -2.163) 4.194 29.774 ( 10.764 -5.298 -5.298) 13.114 30.268 ( -8.923 0.627 0.627) 8.967 31.155 ( 4.039 11.431 11.431) 16.662 31.404 ( 3.748 -1.975 -1.975) 4.674 31.646 ( 6.797 -9.088 -9.088) 14.539 31.773 ( -5.332 0.826 0.826) 5.459 31.908 ( -5.368 -0.339 -0.339) 5.390 32.034 ( -7.856 0.398 0.398) 7.876 33.893 ( -3.407 0.950 0.950) 3.662 ======================= Grid point 109 (16/35) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 40.508 0.000 0.000) 40.508 1.255 ( 40.508 0.000 0.000) 40.508 2.276 ( 70.402 0.000 0.000) 70.402 3.473 ( -3.012 -0.000 -0.000) 3.012 3.564 ( 0.849 0.000 0.000) 0.849 3.564 ( 0.849 0.000 0.000) 0.849 4.291 ( 0.680 0.000 0.000) 0.680 4.291 ( 0.680 0.000 0.000) 0.680 4.355 ( 4.060 0.000 0.000) 4.060 5.416 ( -7.451 -0.000 -0.000) 7.451 5.513 ( 8.153 0.000 0.000) 8.153 5.513 ( 8.153 0.000 0.000) 8.153 5.539 ( -0.129 -0.000 -0.000) 0.129 5.895 ( -5.160 -0.000 -0.000) 5.160 6.485 ( 10.640 0.000 0.000) 10.640 7.429 ( -3.828 -0.000 -0.000) 3.828 7.429 ( -3.828 -0.000 -0.000) 3.828 7.609 ( 6.530 0.000 0.000) 6.530 8.009 ( -7.656 -0.000 -0.000) 7.656 8.009 ( -7.656 -0.000 -0.000) 7.656 8.080 ( -24.581 -0.000 -0.000) 24.581 8.577 ( -3.417 -0.000 -0.000) 3.417 8.850 ( 16.941 0.000 0.000) 16.941 8.850 ( 16.941 0.000 0.000) 16.941 11.086 ( -8.104 -0.000 -0.000) 8.104 11.352 ( -22.230 -0.000 -0.000) 22.230 11.830 ( 6.087 0.000 0.000) 6.087 12.459 ( 20.293 0.000 0.000) 20.293 12.676 ( -16.478 -0.000 -0.000) 16.478 12.676 ( -16.478 -0.000 -0.000) 16.478 13.377 ( 7.939 0.000 0.000) 7.939 13.625 ( 25.210 0.000 0.000) 25.210 13.863 ( 23.408 0.000 0.000) 23.408 13.863 ( 23.408 0.000 0.000) 23.408 17.683 ( -39.729 -0.000 -0.000) 39.729 17.683 ( -39.729 -0.000 -0.000) 39.729 18.229 ( -18.943 -0.000 -0.000) 18.943 19.245 ( -5.123 -0.000 -0.000) 5.123 19.474 ( -5.920 -0.000 -0.000) 5.920 19.474 ( -5.920 -0.000 -0.000) 5.920 20.316 ( -8.195 -0.000 -0.000) 8.195 20.488 ( -24.302 -0.000 -0.000) 24.302 20.637 ( 15.359 0.000 0.000) 15.359 20.637 ( 15.359 0.000 0.000) 15.359 20.750 ( -0.152 -0.000 -0.000) 0.152 21.065 ( 16.585 0.000 0.000) 16.585 22.320 ( -31.391 -0.000 -0.000) 31.391 23.426 ( 19.696 0.000 0.000) 19.696 23.426 ( 19.696 0.000 0.000) 19.696 24.258 ( 21.963 0.000 0.000) 21.963 24.704 ( 35.037 0.000 0.000) 35.037 26.294 ( 6.913 0.000 0.000) 6.913 26.704 ( -3.619 -0.000 -0.000) 3.619 26.704 ( -3.619 -0.000 -0.000) 3.619 27.186 ( 0.961 0.000 0.000) 0.961 27.187 ( 0.427 0.000 0.000) 0.427 27.187 ( 0.427 0.000 0.000) 0.427 29.267 ( 4.839 0.000 0.000) 4.839 29.295 ( -19.229 -0.000 -0.000) 19.229 29.295 ( -19.229 -0.000 -0.000) 19.229 29.688 ( -4.390 -0.000 -0.000) 4.390 30.752 ( 2.177 0.000 0.000) 2.177 30.752 ( 2.177 0.000 0.000) 2.177 31.512 ( -14.843 -0.000 -0.000) 14.843 31.670 ( -4.831 -0.000 -0.000) 4.831 31.839 ( -2.388 -0.000 -0.000) 2.388 31.996 ( 11.823 0.000 0.000) 11.823 31.996 ( 11.823 0.000 0.000) 11.823 33.671 ( 2.643 0.000 0.000) 2.643 ======================= Grid point 112 (17/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.717 ( 5.437 5.437 1.364) 7.809 2.719 ( 2.793 2.793 -3.702) 5.413 2.854 ( -0.100 -0.100 8.244) 8.245 3.633 ( 2.529 2.529 -0.623) 3.631 3.716 ( 1.364 1.364 3.201) 3.737 4.224 ( 1.771 1.771 -2.806) 3.761 4.375 ( -2.480 -2.480 7.260) 8.063 4.482 ( -3.774 -3.774 2.361) 5.836 5.131 ( 10.977 10.977 -4.908) 16.281 5.328 ( 4.015 4.015 10.579) 12.007 5.369 ( -1.045 -1.045 5.287) 5.490 6.049 ( 10.848 10.848 5.870) 16.426 6.172 ( 8.613 8.613 11.873) 17.009 6.246 ( 0.283 0.283 2.463) 2.496 6.889 ( -1.682 -1.682 -21.925) 22.054 7.129 ( 2.198 2.198 1.913) 3.650 7.176 ( -10.861 -10.861 -3.194) 15.688 7.308 ( 1.696 1.696 14.067) 14.270 7.614 ( -1.774 -1.774 -1.535) 2.942 7.616 ( -1.790 -1.790 -1.730) 3.066 7.804 ( 0.598 0.598 0.431) 0.949 8.391 ( 0.846 0.846 0.874) 1.482 9.070 ( -5.441 -5.441 -10.432) 12.963 9.303 ( -8.794 -8.794 8.859) 15.270 10.731 ( 8.053 8.053 -11.760) 16.371 10.845 ( 3.232 3.232 -5.038) 6.803 11.168 ( -8.637 -8.637 16.884) 20.839 11.727 ( -9.919 -9.919 -9.753) 17.085 11.827 ( -11.227 -11.227 -5.490) 16.800 13.979 ( 11.933 11.933 17.753) 24.494 14.577 ( 1.141 1.141 -3.335) 3.705 14.601 ( -0.374 -0.374 1.344) 1.444 14.998 ( 18.278 18.278 16.032) 30.417 15.802 ( -2.728 -2.728 -15.639) 16.107 15.827 ( 5.713 5.713 -2.993) 8.615 16.013 ( 13.074 13.074 25.509) 31.505 16.892 ( -14.610 -14.610 -14.833) 25.435 17.763 ( -6.585 -6.585 -19.383) 21.504 18.460 ( -3.639 -3.639 -34.992) 35.368 19.194 ( -28.622 -28.622 21.557) 45.860 20.099 ( 1.094 1.094 -4.664) 4.914 20.264 ( 5.469 5.469 -12.537) 14.731 20.666 ( -7.008 -7.008 17.057) 19.727 21.086 ( 5.825 5.825 -6.155) 10.283 21.181 ( 5.905 5.905 -4.343) 9.413 22.016 ( 13.999 13.999 4.232) 20.245 22.543 ( 10.149 10.149 -14.126) 20.138 23.052 ( -10.542 -10.542 23.698) 27.997 24.349 ( 7.845 7.845 20.533) 23.338 25.288 ( -4.384 -4.384 -10.089) 11.842 25.544 ( -10.997 -10.997 8.148) 17.557 26.667 ( 2.578 2.578 2.130) 4.222 26.737 ( 1.211 1.211 0.345) 1.747 26.739 ( 0.774 0.774 -0.819) 1.367 27.096 ( -0.251 -0.251 -2.032) 2.062 27.109 ( -0.548 -0.548 -1.239) 1.462 27.126 ( -0.751 -0.751 0.132) 1.070 28.797 ( 5.531 5.531 -2.415) 8.186 28.850 ( 3.993 3.993 -2.089) 6.021 28.970 ( -1.358 -1.358 2.473) 3.131 29.953 ( 3.866 3.866 -10.829) 12.131 30.154 ( -5.849 -5.849 -3.474) 8.972 31.067 ( 11.431 11.431 18.356) 24.460 31.416 ( 6.730 6.730 -14.920) 17.697 31.776 ( -8.874 -8.874 13.348) 18.320 31.790 ( -0.981 -0.981 -7.843) 7.965 31.859 ( -0.151 -0.151 -9.266) 9.269 31.955 ( -9.134 -9.134 6.645) 14.527 33.854 ( -1.222 -1.222 1.760) 2.467 ======================= Grid point 113 (18/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( 7.166 0.777 -0.777) 7.250 2.777 ( -0.911 4.546 -4.546) 6.493 2.930 ( -1.498 -3.846 3.846) 5.641 3.628 ( 8.466 -0.976 0.976) 8.578 3.772 ( -4.585 2.813 -2.813) 6.071 4.206 ( 5.209 -0.466 0.466) 5.251 4.446 ( -5.033 -3.843 3.843) 7.407 4.450 ( -7.453 -2.908 2.908) 8.512 5.157 ( 8.758 8.445 -8.445) 14.811 5.376 ( 5.468 -5.280 5.280) 9.255 5.480 ( -2.741 0.574 -0.574) 2.859 6.189 ( 21.385 -1.658 1.658) 21.513 6.255 ( -0.386 -1.340 1.340) 1.934 6.491 ( 6.396 1.043 -1.043) 6.564 6.567 ( -2.932 12.405 -12.405) 17.787 6.987 ( -4.714 -9.854 9.854) 14.712 7.177 ( -17.524 1.148 -1.148) 17.599 7.535 ( 3.059 -0.233 0.233) 3.077 7.562 ( -0.167 -0.771 0.771) 1.103 7.586 ( -0.970 -0.206 0.206) 1.012 7.809 ( 3.294 1.147 -1.147) 3.672 8.436 ( 13.346 -6.519 6.519) 16.220 8.879 ( -16.531 5.921 -5.921) 18.531 9.303 ( -15.642 -8.896 8.896) 20.074 10.699 ( 16.545 4.043 -4.043) 17.505 10.845 ( 3.833 7.728 -7.728) 11.582 11.336 ( -11.707 -7.350 7.350) 15.656 11.470 ( -2.076 -7.463 7.463) 10.756 11.708 ( -18.855 -0.015 0.015) 18.855 14.369 ( 3.614 -5.038 5.038) 7.989 14.379 ( 7.177 1.891 -1.891) 7.659 14.606 ( -10.994 0.929 -0.929) 11.072 15.311 ( 21.872 8.178 -8.178) 24.742 15.703 ( 7.872 1.143 -1.143) 8.036 15.707 ( 5.247 2.619 -2.619) 6.422 16.558 ( 10.357 -3.195 3.195) 11.299 16.631 ( -18.173 -0.665 0.665) 18.198 17.413 ( 28.233 -2.355 2.355) 28.428 18.170 ( -26.052 23.684 -23.684) 42.433 19.147 ( -31.888 -25.505 25.505) 48.145 20.064 ( 6.978 1.855 -1.855) 7.454 20.210 ( -0.778 9.938 -9.938) 14.077 20.761 ( -14.928 -15.279 15.279) 26.263 21.046 ( 19.009 7.317 -7.317) 21.643 21.211 ( 1.916 10.436 -10.436) 14.882 22.150 ( 26.301 -0.244 0.244) 26.303 22.521 ( -0.349 15.102 -15.102) 21.360 23.149 ( -6.870 -18.911 18.911) 27.613 24.679 ( 8.776 -6.340 6.340) 12.546 25.055 ( -12.859 2.163 -2.163) 13.218 25.517 ( -21.068 -7.695 7.695) 23.713 26.705 ( 2.462 0.382 -0.382) 2.520 26.733 ( 0.854 1.178 -1.178) 1.872 26.750 ( 0.509 0.014 -0.014) 0.510 27.081 ( 1.791 0.513 -0.513) 1.933 27.097 ( 0.328 0.734 -0.734) 1.089 27.122 ( -0.848 -0.368 0.368) 0.995 28.836 ( 8.724 3.142 -3.142) 9.791 28.860 ( 5.325 5.583 -5.583) 9.523 28.991 ( 1.823 -3.512 3.512) 5.290 29.881 ( 10.485 0.991 -0.991) 10.578 30.087 ( -8.946 4.848 -4.848) 11.271 31.350 ( 6.807 10.874 -10.874) 16.818 31.423 ( 10.482 -2.779 2.779) 11.195 31.586 ( 4.859 3.106 -3.106) 6.550 31.790 ( -6.215 5.189 -5.189) 9.616 31.816 ( -6.199 -12.847 12.847) 19.197 31.939 ( -13.457 -6.886 6.886) 16.611 33.859 ( -2.931 -1.385 1.385) 3.525 ======================= Grid point 118 (19/35) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 31.114 -9.161 0.000) 32.435 1.913 ( 30.788 -14.364 0.000) 33.974 3.003 ( 8.785 1.019 0.000) 8.844 3.569 ( 1.572 1.308 0.000) 2.045 3.606 ( 2.366 -2.993 0.000) 3.815 3.731 ( 38.694 -15.068 0.000) 41.524 4.281 ( 2.189 3.864 -0.000) 4.441 4.320 ( 3.918 -0.229 0.000) 3.925 4.465 ( 6.297 -4.065 0.000) 7.495 5.285 ( -5.084 3.894 -0.000) 6.404 5.508 ( 0.980 3.736 -0.000) 3.863 5.601 ( 6.554 2.677 0.000) 7.080 5.684 ( 8.712 -5.854 0.000) 10.496 5.923 ( 2.686 -6.939 0.000) 7.441 6.642 ( 9.043 -0.531 0.000) 9.059 7.338 ( -6.439 3.910 -0.000) 7.533 7.393 ( -3.836 -2.813 -0.000) 4.757 7.680 ( -20.481 2.025 -0.000) 20.581 7.697 ( 2.512 0.558 0.000) 2.573 7.881 ( -4.944 4.308 -0.000) 6.558 7.914 ( -5.935 0.630 -0.000) 5.968 8.511 ( -2.889 2.984 -0.000) 4.154 9.096 ( 16.763 0.290 0.000) 16.766 9.141 ( 16.832 -5.185 0.000) 17.613 10.933 ( -11.808 3.675 -0.000) 12.366 10.989 ( -22.299 2.003 -0.000) 22.389 11.852 ( 8.622 10.402 -0.000) 13.510 12.352 ( -11.139 12.593 -0.000) 16.812 12.470 ( -12.087 -0.137 -0.000) 12.088 12.869 ( 17.933 -14.911 0.000) 23.322 13.609 ( 9.217 -13.074 0.000) 15.996 14.036 ( 27.308 -0.221 0.000) 27.309 14.268 ( 22.570 -7.699 0.000) 23.847 14.298 ( 27.738 -11.735 0.000) 30.118 16.981 ( -40.528 13.521 -0.000) 42.724 16.992 ( -40.735 12.067 -0.000) 42.485 17.870 ( -21.551 8.009 -0.000) 22.991 18.827 ( -17.177 29.112 -0.000) 33.801 19.322 ( -19.358 -4.854 -0.000) 19.957 19.532 ( -11.450 -18.313 0.000) 21.598 20.078 ( -22.541 -9.845 -0.000) 24.597 20.256 ( -7.099 1.506 -0.000) 7.257 20.655 ( 1.636 5.265 -0.000) 5.513 20.884 ( 6.385 -1.585 0.000) 6.579 20.962 ( 12.422 -4.861 0.000) 13.339 21.316 ( 19.634 4.192 0.000) 20.077 22.050 ( -15.628 -12.302 -0.000) 19.889 23.538 ( 27.173 25.769 0.000) 37.448 23.814 ( 24.492 -7.818 0.000) 25.709 24.723 ( 22.921 -12.715 0.000) 26.212 25.258 ( 31.399 -9.001 0.000) 32.664 26.420 ( 7.328 -2.302 0.000) 7.681 26.641 ( -3.628 0.953 -0.000) 3.752 26.682 ( -3.802 -3.882 0.000) 5.434 27.175 ( -0.129 0.992 -0.000) 1.000 27.184 ( -0.958 0.246 -0.000) 0.990 27.211 ( 0.559 -0.328 0.000) 0.648 28.931 ( -14.823 8.223 -0.000) 16.951 29.006 ( -19.630 0.233 -0.000) 19.631 29.389 ( -2.816 1.040 -0.000) 3.002 29.581 ( -4.256 -2.042 -0.000) 4.720 30.524 ( -0.472 21.913 -0.000) 21.918 30.837 ( -6.253 -15.002 0.000) 16.253 31.295 ( -19.590 -4.861 -0.000) 20.184 31.649 ( -7.060 -1.744 -0.000) 7.272 31.824 ( -4.116 -5.487 0.000) 6.859 32.151 ( 18.251 9.463 0.000) 20.558 32.197 ( 18.313 3.746 0.000) 18.692 33.744 ( 2.716 -4.289 0.000) 5.077 ======================= Grid point 128 (20/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( 15.155 -5.275 0.000) 16.047 2.472 ( 16.676 -13.728 0.000) 21.599 2.907 ( -3.427 4.523 -0.000) 5.675 3.542 ( 1.001 5.137 -0.000) 5.234 3.723 ( 5.147 -5.591 0.000) 7.599 4.208 ( 2.802 6.395 -0.000) 6.982 4.431 ( 8.392 -3.178 0.000) 8.973 4.535 ( 17.020 -18.011 0.000) 24.781 4.626 ( 7.163 -3.594 0.000) 8.014 5.217 ( 7.633 5.711 0.000) 9.533 5.477 ( 1.858 3.038 -0.000) 3.561 5.661 ( 8.073 2.257 0.000) 8.383 5.914 ( 7.729 -9.060 0.000) 11.909 6.151 ( 10.453 -9.428 0.000) 14.076 6.741 ( 4.837 2.407 0.000) 5.403 7.098 ( -14.483 2.544 -0.000) 14.705 7.367 ( -3.365 1.830 -0.000) 3.831 7.468 ( -7.294 -4.812 -0.000) 8.738 7.713 ( -0.816 1.957 -0.000) 2.121 7.760 ( -2.763 4.322 -0.000) 5.130 7.842 ( -2.680 1.455 -0.000) 3.050 8.417 ( 2.211 8.453 -0.000) 8.738 9.310 ( 13.200 0.847 0.000) 13.227 9.455 ( 14.221 -5.865 0.000) 15.383 10.540 ( -20.324 7.977 -0.000) 21.833 10.802 ( -10.742 -1.166 -0.000) 10.805 11.810 ( 8.790 12.946 -0.000) 15.648 12.032 ( -4.326 13.836 -0.000) 14.496 12.317 ( -7.779 1.394 -0.000) 7.902 13.391 ( 14.431 -23.468 0.000) 27.550 13.975 ( 8.270 -18.099 0.000) 19.899 14.371 ( 22.285 2.169 0.000) 22.390 14.689 ( 19.991 -6.686 0.000) 21.079 14.999 ( 31.613 -21.021 0.000) 37.965 16.198 ( -35.621 16.069 -0.000) 39.078 16.228 ( -34.105 15.244 -0.000) 37.357 17.422 ( -20.244 10.115 -0.000) 22.630 18.036 ( -25.001 34.990 -0.000) 43.005 19.105 ( -24.772 -11.012 -0.000) 27.109 19.608 ( -14.067 -17.645 0.000) 22.566 20.002 ( -18.708 -17.950 -0.000) 25.926 20.138 ( -7.638 -0.218 -0.000) 7.642 20.624 ( -2.058 -1.963 -0.000) 2.844 20.870 ( -5.348 1.505 -0.000) 5.555 21.157 ( 14.998 5.315 0.000) 15.912 21.472 ( 17.713 11.335 0.000) 21.030 22.180 ( -0.218 -16.055 0.000) 16.057 23.548 ( 31.980 31.296 0.000) 44.745 24.298 ( 23.093 -8.778 0.000) 24.705 25.180 ( 17.962 -7.934 0.000) 19.636 25.821 ( 23.803 -11.221 0.000) 26.315 26.545 ( 4.220 -2.428 0.000) 4.869 26.591 ( -1.532 -0.246 -0.000) 1.552 26.695 ( -2.901 -4.353 0.000) 5.231 27.145 ( -2.811 1.103 -0.000) 3.020 27.146 ( -2.823 1.223 -0.000) 3.077 27.201 ( 0.697 2.549 -0.000) 2.643 28.634 ( -12.359 4.797 -0.000) 13.257 28.749 ( -16.312 -1.713 -0.000) 16.402 29.188 ( -2.373 13.416 -0.000) 13.625 29.606 ( -8.127 -5.492 -0.000) 9.808 30.309 ( 4.690 8.167 -0.000) 9.418 30.965 ( -13.352 -20.934 0.000) 24.830 31.105 ( -21.793 -11.110 -0.000) 24.462 31.492 ( -6.501 8.023 -0.000) 10.326 31.854 ( -4.954 -6.998 0.000) 8.574 32.239 ( 19.515 16.126 0.000) 25.316 32.389 ( 20.645 9.485 0.000) 22.719 33.853 ( 1.958 -5.295 0.000) 5.645 ======================= Grid point 129 (21/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( 20.089 -5.934 5.934) 21.772 2.331 ( 19.377 -6.479 6.479) 21.434 2.947 ( -6.226 2.611 -2.611) 7.238 3.629 ( 3.330 0.200 -0.200) 3.342 3.630 ( 4.425 -0.331 0.331) 4.450 4.300 ( 4.005 3.832 -3.832) 6.739 4.337 ( 18.992 -6.886 6.886) 21.343 4.433 ( 12.751 -4.619 4.619) 14.327 4.583 ( 7.920 -1.867 1.867) 8.348 5.268 ( 7.044 2.165 -2.165) 7.681 5.506 ( 1.846 2.717 -2.717) 4.262 5.720 ( 8.666 -0.459 0.459) 8.690 5.809 ( 7.812 -3.375 3.375) 9.155 6.068 ( 10.069 -6.408 6.408) 13.546 6.774 ( 8.992 -0.184 0.184) 8.996 7.124 ( -18.319 6.162 -6.162) 20.286 7.365 ( -2.419 -2.543 2.543) 4.334 7.427 ( -11.017 -2.284 2.284) 11.481 7.729 ( 0.254 1.762 -1.762) 2.505 7.807 ( -4.276 2.795 -2.795) 5.824 7.838 ( -1.883 0.687 -0.687) 2.119 8.487 ( 2.289 2.326 -2.326) 4.008 9.320 ( 14.791 2.552 -2.552) 15.225 9.398 ( 16.527 -2.093 2.093) 16.790 10.616 ( -22.828 2.288 -2.288) 23.056 10.787 ( -10.576 0.511 -0.511) 10.601 11.893 ( 10.412 11.682 -11.682) 19.528 12.234 ( -5.752 5.552 -5.552) 9.733 12.247 ( -7.755 3.754 -3.754) 9.398 13.199 ( 13.950 -13.143 13.143) 23.240 13.837 ( 8.397 -12.636 12.636) 19.745 14.427 ( 23.286 1.039 -1.039) 23.332 14.618 ( 22.860 -3.816 3.816) 23.489 14.830 ( 32.761 -12.170 12.170) 37.007 16.312 ( -39.860 9.512 -9.512) 42.069 16.359 ( -37.003 6.534 -6.534) 38.139 17.504 ( -21.577 6.622 -6.622) 23.521 18.473 ( -20.681 16.741 -16.741) 31.435 18.783 ( -29.918 7.696 -7.696) 31.837 19.554 ( -11.195 -16.532 16.532) 25.922 19.825 ( -28.223 -17.772 17.772) 37.792 20.151 ( -8.046 -1.119 1.119) 8.201 20.522 ( -16.469 -4.664 4.664) 17.741 20.873 ( 11.676 16.889 -16.889) 26.586 21.309 ( 17.767 -4.984 4.984) 19.114 21.577 ( 19.570 4.722 -4.722) 20.677 22.015 ( -0.244 -8.859 8.859) 12.531 23.871 ( 29.855 15.474 -15.474) 37.017 24.156 ( 28.340 -0.485 0.485) 28.348 25.126 ( 18.692 -8.475 8.475) 22.204 25.710 ( 27.775 -2.503 2.503) 28.000 26.527 ( 5.207 -1.431 1.431) 5.587 26.617 ( -2.491 -1.646 1.646) 3.409 26.635 ( -3.538 -2.421 2.421) 4.924 27.151 ( -2.308 0.779 -0.779) 2.558 27.157 ( -2.816 0.467 -0.467) 2.892 27.219 ( 1.445 1.331 -1.331) 2.373 28.693 ( -16.345 1.556 -1.556) 16.493 28.724 ( -15.608 -0.209 0.209) 15.611 29.293 ( -3.687 7.669 -7.669) 11.456 29.571 ( -2.582 -4.781 4.781) 7.238 30.489 ( -12.989 4.359 -4.359) 14.378 30.661 ( -2.397 -5.212 5.212) 7.750 31.017 ( -23.257 -5.338 5.338) 24.451 31.617 ( -8.292 -4.596 4.596) 10.535 31.759 ( -4.541 -1.330 1.330) 4.915 32.378 ( 21.738 9.450 -9.450) 25.518 32.453 ( 21.096 5.549 -5.549) 22.509 33.802 ( 1.915 -3.311 3.311) 5.059 ======================= Grid point 138 (22/35) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( 0.765 1.277 -0.000) 1.489 2.755 ( 1.851 -6.661 0.000) 6.913 2.912 ( 3.819 -1.950 0.000) 4.288 3.466 ( 3.699 8.337 -0.000) 9.121 3.889 ( 4.164 -5.864 0.000) 7.192 4.123 ( 2.772 9.253 -0.000) 9.660 4.598 ( 4.614 -3.826 0.000) 5.994 4.730 ( 1.876 -0.391 0.000) 1.916 4.768 ( -2.170 -7.409 0.000) 7.720 5.288 ( 10.495 6.682 0.000) 12.442 5.453 ( -1.619 0.899 -0.000) 1.852 5.782 ( 12.091 4.524 0.000) 12.909 6.169 ( 9.140 -8.845 0.000) 12.718 6.358 ( 4.224 -0.057 0.000) 4.224 6.573 ( -15.142 3.072 -0.000) 15.450 7.169 ( 10.020 -8.100 0.000) 12.884 7.305 ( 2.392 -0.430 0.000) 2.430 7.483 ( -6.783 -5.683 -0.000) 8.849 7.642 ( -4.125 2.889 -0.000) 5.036 7.654 ( -2.951 4.784 -0.000) 5.621 7.759 ( -3.085 1.627 -0.000) 3.487 8.360 ( 12.054 13.385 -0.000) 18.013 9.425 ( 5.992 2.782 0.000) 6.606 9.674 ( 6.989 -1.466 0.000) 7.141 10.236 ( -8.656 2.295 -0.000) 8.955 10.692 ( -9.286 -4.579 -0.000) 10.354 11.713 ( 5.893 12.383 -0.000) 13.714 11.892 ( 8.020 10.661 -0.000) 13.341 12.218 ( -3.678 0.145 -0.000) 3.681 13.890 ( 3.109 -22.350 0.000) 22.566 14.274 ( 3.024 -7.969 0.000) 8.523 14.667 ( 17.717 -2.609 0.000) 17.908 15.006 ( 15.772 -0.615 0.000) 15.784 15.335 ( -14.576 5.581 -0.000) 15.607 15.539 ( -26.025 8.694 -0.000) 27.439 16.069 ( 23.943 -17.560 0.000) 29.692 17.006 ( -20.565 14.312 -0.000) 25.055 17.232 ( -14.848 20.836 -0.000) 25.585 18.960 ( -23.824 -18.375 -0.000) 30.086 19.641 ( -16.324 -17.481 0.000) 23.918 20.010 ( -12.340 -13.899 0.000) 18.587 20.051 ( -10.000 -5.632 -0.000) 11.477 20.658 ( 1.377 -3.299 0.000) 3.575 20.755 ( -12.420 -4.626 -0.000) 13.253 21.248 ( 14.531 11.452 0.000) 18.501 21.523 ( 16.793 15.343 0.000) 22.746 22.373 ( -1.184 -9.195 0.000) 9.271 23.559 ( 33.693 33.184 0.000) 47.290 24.651 ( 13.633 -0.465 0.000) 13.641 25.441 ( 9.055 -0.449 0.000) 9.066 26.187 ( 10.809 -2.116 0.000) 11.014 26.604 ( 1.045 -3.024 0.000) 3.200 26.623 ( 0.659 -1.765 0.000) 1.884 26.721 ( -0.901 -3.065 0.000) 3.195 27.045 ( -5.245 2.757 -0.000) 5.926 27.087 ( -2.465 0.524 -0.000) 2.520 27.182 ( 1.792 2.384 -0.000) 2.982 28.459 ( -6.751 -0.369 -0.000) 6.761 28.606 ( -10.878 -5.895 -0.000) 12.373 29.022 ( 2.866 9.024 -0.000) 9.468 29.513 ( -6.278 -0.517 -0.000) 6.299 30.375 ( 0.824 -5.869 0.000) 5.926 30.973 ( -20.208 -16.175 -0.000) 25.884 31.066 ( -18.660 -21.590 0.000) 28.536 31.294 ( 0.462 10.321 -0.000) 10.331 31.877 ( -5.639 -6.611 0.000) 8.690 32.262 ( 19.579 19.172 0.000) 27.402 32.502 ( 19.249 15.093 0.000) 24.461 33.931 ( -0.195 -3.169 0.000) 3.175 ======================= Grid point 139 (23/35) ======================= q-point: (-0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 2.764 1.936 4.986) 6.021 2.632 ( 5.059 -7.863 -1.357) 9.447 2.897 ( 1.907 -1.940 1.570) 3.140 3.610 ( 4.961 7.760 2.787) 9.623 3.773 ( 5.580 -5.284 -4.353) 8.832 4.265 ( 4.557 8.533 -0.155) 9.674 4.543 ( 5.461 -4.946 1.388) 7.497 4.648 ( -0.367 -7.737 2.945) 8.287 4.720 ( 7.036 -0.719 -1.393) 7.208 5.377 ( 9.961 3.947 0.412) 10.722 5.492 ( 1.887 3.440 -1.288) 4.130 5.864 ( 11.628 1.446 5.344) 12.879 6.024 ( 7.013 -10.558 0.942) 12.710 6.327 ( 11.780 -2.614 0.318) 12.071 6.701 ( -16.636 9.849 0.785) 19.349 7.001 ( 9.940 -9.864 -0.918) 14.034 7.338 ( -2.642 1.249 0.849) 3.043 7.395 ( -3.259 -5.057 0.341) 6.025 7.676 ( -2.224 2.902 -1.311) 3.884 7.701 ( -3.118 3.952 -2.737) 5.730 7.787 ( -4.140 1.185 0.276) 4.316 8.526 ( 12.630 7.199 0.160) 14.538 9.410 ( 6.180 6.862 -9.356) 13.146 9.645 ( 12.884 -0.949 -0.487) 12.929 10.311 ( -12.894 1.035 4.083) 13.565 10.639 ( -11.021 -2.091 -0.539) 11.231 11.854 ( 9.587 13.528 -8.444) 18.607 12.032 ( 3.501 12.943 -2.886) 13.715 12.165 ( -2.622 2.041 -9.150) 9.734 13.621 ( 7.720 -21.243 9.860) 24.659 14.167 ( 5.116 -16.847 12.221) 21.433 14.669 ( 16.893 4.141 -3.071) 17.662 14.979 ( 16.564 -3.445 2.382) 17.086 15.399 ( 2.449 -6.155 8.061) 10.434 15.641 ( -29.981 8.019 -6.311) 31.670 15.947 ( 4.830 -4.982 5.187) 8.664 17.102 ( -17.560 7.524 -5.414) 19.857 17.710 ( -24.937 34.182 5.117) 42.620 18.448 ( -28.190 -14.747 -28.342) 42.608 19.581 ( -17.448 -16.050 22.138) 32.436 19.780 ( -20.753 -23.186 8.051) 32.142 20.061 ( -8.350 -3.088 5.674) 10.557 20.387 ( -24.198 -18.077 5.487) 30.700 20.787 ( 16.661 21.976 -23.099) 35.973 21.554 ( 16.931 5.257 11.104) 20.918 21.707 ( 16.766 13.316 -1.602) 21.470 22.205 ( 2.036 -11.525 -0.725) 11.726 23.989 ( 31.166 26.824 -5.795) 41.526 24.602 ( 25.153 -2.842 -2.469) 25.433 25.409 ( 9.744 -1.180 -0.753) 9.844 26.088 ( 18.688 -0.769 -6.254) 19.722 26.593 ( 0.860 -1.729 2.562) 3.208 26.614 ( -0.222 -1.833 2.802) 3.356 26.664 ( -0.933 -4.950 0.668) 5.082 27.079 ( -5.032 2.006 -0.664) 5.458 27.095 ( -3.782 0.785 -0.439) 3.888 27.211 ( 2.382 3.234 -2.006) 4.490 28.491 ( -10.368 -1.306 3.859) 11.140 28.552 ( -12.612 -4.373 2.643) 13.608 29.140 ( 0.586 8.293 -3.208) 8.911 29.565 ( -5.026 -0.864 6.656) 8.385 30.248 ( -11.383 -1.426 -7.421) 13.663 30.789 ( -16.579 -14.178 7.382) 23.030 30.817 ( -13.914 -16.878 6.553) 22.834 31.489 ( -4.826 6.752 6.517) 10.552 31.751 ( -5.687 -6.494 -3.236) 9.219 32.493 ( 21.198 17.116 -6.253) 27.954 32.633 ( 20.129 11.188 -8.349) 24.496 33.879 ( 0.564 -4.026 1.275) 4.261 ======================= Grid point 147 (24/35) ======================= q-point: (-0.44 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( 1.093 1.093 4.105) 4.386 2.720 ( -3.229 -3.229 -3.277) 5.620 2.951 ( -0.932 -0.932 2.958) 3.239 3.580 ( 8.138 8.138 2.361) 11.749 3.871 ( -0.726 -0.726 -5.247) 5.347 4.223 ( 7.936 7.936 1.037) 11.270 4.606 ( -6.459 -6.459 5.975) 10.915 4.726 ( 2.017 2.017 -3.046) 4.174 4.775 ( 2.468 2.468 -2.525) 4.308 5.429 ( 6.545 6.545 0.922) 9.302 5.459 ( 1.240 1.240 1.186) 2.117 5.951 ( 6.116 6.116 4.480) 9.741 6.271 ( -4.782 -4.782 0.631) 6.793 6.371 ( -0.014 -0.014 1.633) 1.633 6.430 ( 2.988 2.988 -2.206) 4.767 7.267 ( 2.466 2.466 -2.140) 4.092 7.317 ( -4.782 -4.782 -2.891) 7.355 7.385 ( -1.984 -1.984 4.407) 5.224 7.584 ( -0.813 -0.813 -0.106) 1.155 7.643 ( 1.142 1.142 -1.574) 2.255 7.740 ( -0.366 -0.366 0.175) 0.546 8.589 ( 15.547 15.547 2.579) 22.137 9.367 ( 2.540 2.540 -15.633) 16.040 9.752 ( 5.418 5.418 -0.899) 7.715 10.229 ( -1.967 -1.967 7.810) 8.291 10.562 ( -8.094 -8.094 -0.386) 11.453 11.811 ( 10.557 10.557 -2.914) 15.211 11.974 ( 11.639 11.639 -8.766) 18.648 12.127 ( 0.961 0.961 -8.863) 8.966 13.888 ( -10.771 -10.771 8.205) 17.302 14.346 ( -3.687 -3.687 10.470) 11.696 14.826 ( 3.189 3.189 -3.487) 5.701 15.057 ( -2.084 -2.084 -10.931) 11.321 15.230 ( -4.399 -4.399 12.931) 14.350 15.384 ( 0.006 0.006 4.485) 4.485 16.427 ( 6.224 6.224 8.302) 12.099 16.826 ( -1.113 -1.113 1.784) 2.379 17.099 ( 1.882 1.882 0.194) 2.668 18.351 ( -23.053 -23.053 -29.556) 44.006 19.565 ( -20.024 -20.024 22.656) 36.266 19.811 ( -17.925 -17.925 3.936) 25.654 20.017 ( -6.496 -6.496 8.800) 12.721 20.345 ( -25.421 -25.421 5.571) 36.380 20.745 ( 21.364 21.364 -24.599) 38.960 21.650 ( 10.982 10.982 20.016) 25.335 21.715 ( 17.564 17.564 -8.213) 26.162 22.315 ( -4.744 -4.744 -3.184) 7.426 24.019 ( 30.338 30.338 -4.242) 43.114 24.833 ( 11.044 11.044 2.108) 15.760 25.472 ( 3.693 3.693 -9.190) 10.570 26.227 ( 7.020 7.020 -9.907) 14.025 26.619 ( -1.116 -1.116 1.350) 2.077 26.628 ( -2.132 -2.132 2.242) 3.758 26.721 ( -0.366 -0.366 0.469) 0.698 26.997 ( -1.703 -1.703 1.247) 2.713 27.056 ( -1.682 -1.682 -0.199) 2.387 27.204 ( 3.045 3.045 -1.940) 4.724 28.428 ( -5.538 -5.538 6.993) 10.500 28.492 ( -8.432 -8.432 3.600) 12.456 29.086 ( 5.332 5.332 0.298) 7.547 29.513 ( -1.664 -1.664 7.792) 8.140 30.190 ( -10.202 -10.202 -13.681) 19.883 30.715 ( -19.153 -19.153 5.071) 27.557 30.917 ( -17.794 -17.794 16.467) 30.073 31.377 ( 6.525 6.525 2.996) 9.702 31.759 ( -6.501 -6.501 -3.902) 9.988 32.518 ( 20.032 20.032 -5.015) 28.770 32.700 ( 16.479 16.479 -9.386) 25.124 33.915 ( -1.863 -1.863 0.441) 2.671 ======================= Grid point 149 (25/35) ======================= q-point: (-0.33 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.562 ( -0.262 -1.585 1.585) 2.257 2.625 ( -1.942 -0.399 0.399) 2.023 2.967 ( 0.285 -3.357 3.357) 4.757 3.709 ( 6.374 2.894 -2.894) 7.575 3.775 ( 3.359 2.879 -2.879) 5.278 4.303 ( 4.997 4.245 -4.245) 7.811 4.606 ( -7.222 -8.474 8.474) 13.992 4.711 ( 7.062 0.817 -0.817) 7.156 4.771 ( 4.588 4.050 -4.050) 7.339 5.471 ( 4.237 1.007 -1.007) 4.470 5.497 ( 2.079 2.432 -2.432) 4.018 6.075 ( 6.227 -3.407 3.407) 7.873 6.142 ( 2.986 -5.480 5.480) 8.305 6.439 ( -13.019 2.786 -2.786) 13.603 6.446 ( 7.852 4.102 -4.102) 9.763 7.200 ( 8.414 -2.991 2.991) 9.418 7.289 ( -2.269 1.864 -1.864) 3.478 7.408 ( 0.250 -4.686 4.686) 6.632 7.611 ( -3.701 1.528 -1.528) 4.286 7.620 ( -1.910 2.537 -2.537) 4.064 7.742 ( -1.544 0.206 -0.206) 1.571 8.778 ( 22.290 1.927 -1.927) 22.456 9.206 ( -5.120 15.603 -15.603) 22.652 9.788 ( 9.776 3.958 -3.958) 11.265 10.307 ( -1.467 -7.275 7.275) 10.392 10.477 ( -11.520 -1.481 1.481) 11.709 11.889 ( 11.651 8.099 -8.099) 16.338 11.995 ( 1.411 7.822 -7.822) 11.152 12.041 ( 10.044 12.754 -12.754) 20.645 13.857 ( -2.657 -14.397 14.397) 20.533 14.432 ( -1.075 -17.119 17.119) 24.234 14.739 ( 5.449 3.922 -3.922) 7.775 14.975 ( -17.665 5.585 -5.585) 19.351 15.374 ( 3.491 -1.287 1.287) 3.937 15.393 ( -6.185 -4.393 4.393) 8.767 16.479 ( 30.992 -13.521 13.521) 36.416 16.818 ( -8.057 4.877 -4.877) 10.606 17.433 ( -17.055 7.983 -7.983) 20.453 17.696 ( -27.062 6.386 -6.386) 28.529 19.639 ( -21.830 -19.650 19.650) 35.339 19.654 ( -16.230 -16.386 16.386) 28.292 20.060 ( -9.268 -11.267 11.267) 18.434 20.178 ( -22.046 -12.617 12.617) 28.362 20.715 ( 21.886 24.788 -24.788) 41.327 21.780 ( 18.848 13.398 -13.398) 26.725 21.960 ( 10.091 -5.134 5.134) 12.432 22.187 ( -4.238 -0.488 0.488) 4.294 24.218 ( 25.007 18.064 -18.064) 35.748 24.981 ( 25.898 0.004 -0.004) 25.898 25.376 ( -1.956 10.274 -10.274) 14.660 26.190 ( 12.034 9.354 -9.354) 17.884 26.622 ( -1.188 -1.729 1.729) 2.719 26.626 ( -2.447 -2.440 2.440) 4.230 26.717 ( 2.728 -1.877 1.877) 3.806 27.010 ( -3.282 -0.598 0.598) 3.389 27.034 ( -3.764 -0.344 0.344) 3.795 27.212 ( 3.211 3.299 -3.299) 5.663 28.446 ( -7.575 -7.025 7.025) 12.493 28.462 ( -9.604 -6.610 6.610) 13.402 29.138 ( 4.315 2.758 -2.758) 5.816 29.630 ( 0.351 -6.377 6.377) 9.025 29.918 ( -16.810 2.755 -2.755) 17.256 30.606 ( -20.282 -12.858 12.858) 27.240 30.919 ( -12.067 -19.485 19.485) 30.082 31.509 ( 1.153 0.159 -0.159) 1.175 31.625 ( -4.917 1.665 -1.665) 5.452 32.655 ( 20.306 13.379 -13.379) 27.754 32.724 ( 16.036 14.464 -14.464) 25.992 33.903 ( -0.686 -1.824 1.824) 2.669 ======================= Grid point 202 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.767 ( 1.242 1.242 1.242) 2.152 2.831 ( 0.385 0.385 0.385) 0.667 2.831 ( 0.385 0.385 0.385) 0.667 3.727 ( 1.221 1.221 1.221) 2.115 3.727 ( 1.221 1.221 1.221) 2.115 4.301 ( 0.534 0.534 0.534) 0.926 4.301 ( 0.534 0.534 0.534) 0.926 4.386 ( -2.824 -2.824 -2.824) 4.891 5.353 ( 1.951 1.951 1.951) 3.378 5.353 ( 1.951 1.951 1.951) 3.378 5.418 ( 1.663 1.663 1.663) 2.881 6.242 ( -0.219 -0.219 -0.219) 0.379 6.435 ( 11.830 11.830 11.830) 20.490 6.435 ( 11.830 11.830 11.830) 20.490 6.844 ( -8.008 -8.008 -8.008) 13.871 6.872 ( -7.896 -7.896 -7.896) 13.677 6.872 ( -7.896 -7.896 -7.896) 13.677 7.516 ( 5.054 5.054 5.054) 8.754 7.578 ( -0.831 -0.831 -0.831) 1.439 7.578 ( -0.831 -0.831 -0.831) 1.439 7.848 ( 1.996 1.996 1.996) 3.458 8.520 ( 8.704 8.704 8.704) 15.076 8.945 ( -8.396 -8.396 -8.396) 14.543 8.945 ( -8.396 -8.396 -8.396) 14.543 10.953 ( 3.397 3.397 3.397) 5.884 11.017 ( 3.961 3.961 3.961) 6.860 11.017 ( 3.961 3.961 3.961) 6.860 11.482 ( -8.504 -8.504 -8.504) 14.730 11.482 ( -8.504 -8.504 -8.504) 14.730 14.293 ( 9.528 9.528 9.528) 16.503 14.518 ( -3.830 -3.830 -3.830) 6.634 14.518 ( -3.830 -3.830 -3.830) 6.634 15.558 ( 16.739 16.739 16.739) 28.993 15.784 ( -0.659 -0.659 -0.659) 1.141 15.784 ( -0.659 -0.659 -0.659) 1.141 16.449 ( -13.835 -13.835 -13.835) 23.963 16.566 ( 13.451 13.451 13.451) 23.298 17.749 ( 7.419 7.419 7.419) 12.849 18.386 ( -13.061 -13.061 -13.061) 22.622 18.386 ( -13.061 -13.061 -13.061) 22.622 20.167 ( 3.714 3.714 3.714) 6.433 20.382 ( -3.203 -3.203 -3.203) 5.548 20.382 ( -3.203 -3.203 -3.203) 5.548 21.267 ( 2.296 2.296 2.296) 3.977 21.267 ( 2.296 2.296 2.296) 3.977 22.413 ( 12.093 12.093 12.093) 20.945 22.779 ( -1.976 -1.976 -1.976) 3.422 22.779 ( -1.976 -1.976 -1.976) 3.422 24.663 ( 13.385 13.385 13.385) 23.184 25.142 ( -9.572 -9.572 -9.572) 16.578 25.142 ( -9.572 -9.572 -9.572) 16.578 26.726 ( 1.389 1.389 1.389) 2.406 26.751 ( 0.009 0.009 0.009) 0.016 26.751 ( 0.009 0.009 0.009) 0.016 27.103 ( 0.186 0.186 0.186) 0.322 27.103 ( 0.186 0.186 0.186) 0.322 27.113 ( -0.204 -0.204 -0.204) 0.353 28.948 ( 2.644 2.644 2.644) 4.579 28.948 ( 2.644 2.644 2.644) 4.579 28.959 ( 0.495 0.495 0.495) 0.857 30.017 ( -1.028 -1.028 -1.028) 1.781 30.017 ( -1.028 -1.028 -1.028) 1.781 31.430 ( 12.325 12.325 12.325) 21.347 31.587 ( 0.625 0.625 0.625) 1.082 31.587 ( 0.625 0.625 0.625) 1.082 31.742 ( -4.319 -4.319 -4.319) 7.481 31.747 ( -4.918 -4.918 -4.918) 8.518 31.747 ( -4.918 -4.918 -4.918) 8.518 33.821 ( -0.753 -0.753 -0.753) 1.305 ======================= Grid point 207 (27/35) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( 24.598 0.000 0.000) 24.598 2.231 ( 24.598 0.000 0.000) 24.598 2.992 ( -8.657 -0.000 -0.000) 8.657 3.628 ( 4.732 0.000 0.000) 4.732 3.628 ( 4.732 0.000 0.000) 4.732 4.201 ( 31.012 0.000 0.000) 31.012 4.390 ( 6.476 0.000 0.000) 6.476 4.390 ( 6.476 0.000 0.000) 6.476 4.519 ( 6.854 0.000 0.000) 6.854 5.307 ( 7.078 0.000 0.000) 7.078 5.551 ( 1.379 0.000 0.000) 1.379 5.759 ( 7.726 0.000 0.000) 7.726 5.759 ( 7.726 0.000 0.000) 7.726 5.924 ( 10.065 0.000 0.000) 10.065 6.790 ( 10.409 0.000 0.000) 10.409 7.297 ( -26.954 -0.000 -0.000) 26.954 7.312 ( -3.443 -0.000 -0.000) 3.443 7.312 ( -3.443 -0.000 -0.000) 3.443 7.760 ( 1.559 0.000 0.000) 1.559 7.845 ( -4.141 -0.000 -0.000) 4.141 7.845 ( -4.141 -0.000 -0.000) 4.141 8.526 ( 2.651 0.000 0.000) 2.651 9.360 ( 17.561 0.000 0.000) 17.561 9.360 ( 17.561 0.000 0.000) 17.561 10.659 ( -23.745 -0.000 -0.000) 23.745 10.797 ( -11.005 -0.000 -0.000) 11.005 12.086 ( 11.394 0.000 0.000) 11.394 12.313 ( -7.528 -0.000 -0.000) 7.528 12.313 ( -7.528 -0.000 -0.000) 7.528 12.973 ( 12.795 0.000 0.000) 12.795 13.638 ( 8.626 0.000 0.000) 8.626 14.547 ( 37.007 0.000 0.000) 37.007 14.556 ( 23.347 0.000 0.000) 23.347 14.556 ( 23.347 0.000 0.000) 23.347 16.460 ( -42.235 -0.000 -0.000) 42.235 16.460 ( -42.235 -0.000 -0.000) 42.235 17.610 ( -21.991 -0.000 -0.000) 21.991 18.964 ( -25.197 -0.000 -0.000) 25.197 18.964 ( -25.197 -0.000 -0.000) 25.197 19.054 ( -9.004 -0.000 -0.000) 9.004 19.467 ( -36.948 -0.000 -0.000) 36.948 20.146 ( -8.289 -0.000 -0.000) 8.289 20.427 ( -21.734 -0.000 -0.000) 21.734 21.218 ( 20.931 0.000 0.000) 20.931 21.218 ( 20.931 0.000 0.000) 20.931 21.659 ( 21.526 0.000 0.000) 21.526 21.824 ( -1.782 -0.000 -0.000) 1.782 24.152 ( 28.771 0.000 0.000) 28.771 24.152 ( 28.771 0.000 0.000) 28.771 24.954 ( 23.397 0.000 0.000) 23.397 25.663 ( 30.846 0.000 0.000) 30.846 26.507 ( 6.108 0.000 0.000) 6.108 26.593 ( -3.598 -0.000 -0.000) 3.598 26.593 ( -3.598 -0.000 -0.000) 3.598 27.163 ( -2.465 -0.000 -0.000) 2.465 27.163 ( -2.465 -0.000 -0.000) 2.465 27.237 ( 2.912 0.000 0.000) 2.912 28.725 ( -18.751 -0.000 -0.000) 18.751 28.725 ( -18.751 -0.000 -0.000) 18.751 29.369 ( 0.417 0.000 0.000) 0.417 29.567 ( -2.186 -0.000 -0.000) 2.186 30.557 ( -14.290 -0.000 -0.000) 14.290 30.557 ( -14.290 -0.000 -0.000) 14.290 30.934 ( -24.562 -0.000 -0.000) 24.562 31.548 ( -2.535 -0.000 -0.000) 2.535 31.736 ( -3.940 -0.000 -0.000) 3.940 32.536 ( 22.874 0.000 0.000) 22.874 32.536 ( 22.874 0.000 0.000) 22.874 33.736 ( 1.171 0.000 0.000) 1.171 ======================= Grid point 217 (28/35) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.491 ( 9.757 1.361 0.000) 9.852 2.541 ( 11.198 -5.333 0.000) 12.403 2.864 ( -6.074 -1.134 -0.000) 6.179 3.686 ( 7.767 5.144 0.000) 9.316 3.748 ( 7.997 -2.970 0.000) 8.531 4.396 ( 5.778 6.914 -0.000) 9.011 4.459 ( 0.745 -2.375 0.000) 2.489 4.534 ( 8.776 -4.711 0.000) 9.960 4.678 ( 7.556 -4.933 0.000) 9.024 5.453 ( 12.153 4.475 0.000) 12.951 5.559 ( 2.866 3.107 -0.000) 4.227 5.845 ( 9.855 1.502 0.000) 9.969 5.902 ( 6.260 -5.605 0.000) 8.402 6.235 ( 20.546 -6.530 0.000) 21.558 6.848 ( -14.947 9.730 -0.000) 17.835 6.946 ( 3.873 -1.756 0.000) 4.252 7.304 ( -2.654 -3.349 0.000) 4.273 7.307 ( -3.576 -4.603 0.000) 5.829 7.724 ( -3.026 2.156 -0.000) 3.716 7.773 ( -3.081 2.500 -0.000) 3.968 7.793 ( -4.048 0.060 -0.000) 4.048 8.605 ( 11.946 3.188 0.000) 12.364 9.566 ( 14.427 4.910 0.000) 15.239 9.617 ( 14.972 -1.541 0.000) 15.051 10.319 ( -19.249 1.928 -0.000) 19.346 10.634 ( -10.978 0.229 -0.000) 10.980 12.127 ( 5.773 12.756 -0.000) 14.001 12.197 ( 3.663 7.384 -0.000) 8.243 12.272 ( 2.452 2.155 0.000) 3.264 13.246 ( 7.515 -16.422 0.000) 18.060 13.843 ( 5.391 -12.935 0.000) 14.014 14.783 ( 19.161 6.598 0.000) 20.265 14.882 ( 13.744 -4.561 0.000) 14.481 15.191 ( 27.929 -10.581 0.000) 29.866 15.846 ( -31.270 7.719 -0.000) 32.208 15.894 ( -24.571 1.010 -0.000) 24.592 17.253 ( -19.514 6.591 -0.000) 20.597 18.180 ( -26.603 35.010 -0.000) 43.970 18.597 ( -28.263 -4.696 -0.000) 28.651 19.050 ( -25.220 -16.831 -0.000) 30.320 19.286 ( -25.136 -32.714 0.000) 41.256 20.028 ( -7.804 0.062 -0.000) 7.804 20.163 ( -20.778 -7.247 -0.000) 22.006 21.320 ( 17.089 19.499 -0.000) 25.928 21.477 ( 17.730 3.822 0.000) 18.137 21.896 ( 18.486 7.367 0.000) 19.900 22.011 ( 6.484 -14.336 0.000) 15.734 24.407 ( 31.193 21.173 0.000) 37.700 24.593 ( 27.720 -2.036 0.000) 27.794 25.329 ( 17.084 -6.786 0.000) 18.383 26.097 ( 25.806 -1.617 0.000) 25.857 26.548 ( -1.941 -0.450 -0.000) 1.993 26.576 ( 0.644 -1.893 0.000) 2.000 26.586 ( -1.046 -3.799 0.000) 3.941 27.107 ( -4.524 1.006 -0.000) 4.634 27.110 ( -4.156 0.623 -0.000) 4.202 27.275 ( 4.421 2.573 0.000) 5.116 28.468 ( -14.712 0.500 -0.000) 14.720 28.488 ( -15.336 -2.111 -0.000) 15.481 29.306 ( -2.047 7.268 -0.000) 7.551 29.523 ( -1.404 2.188 -0.000) 2.599 30.308 ( -13.646 0.844 -0.000) 13.672 30.448 ( -18.313 -16.170 -0.000) 24.430 30.610 ( -26.760 -7.723 -0.000) 27.852 31.519 ( -0.864 2.583 -0.000) 2.724 31.700 ( -3.729 -2.985 -0.000) 4.777 32.770 ( 22.109 12.656 0.000) 25.475 32.824 ( 22.263 6.040 0.000) 23.067 33.786 ( -0.152 -5.369 0.000) 5.372 ======================= Grid point 226 (29/35) ======================= q-point: (-0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 0.954 4.019 -0.000) 4.130 2.695 ( 0.698 -4.315 0.000) 4.371 2.875 ( -2.078 -4.806 0.000) 5.236 3.700 ( 9.345 9.429 -0.000) 13.275 3.894 ( 5.427 -1.543 0.000) 5.642 4.361 ( 7.952 10.133 -0.000) 12.881 4.455 ( -7.528 -6.057 -0.000) 9.663 4.720 ( 5.192 -4.054 0.000) 6.587 4.817 ( 4.885 -0.465 0.000) 4.907 5.498 ( 6.560 5.861 0.000) 8.797 5.537 ( 4.421 6.545 -0.000) 7.898 5.973 ( 7.273 1.137 0.000) 7.361 6.105 ( 4.908 -10.800 0.000) 11.863 6.463 ( -14.003 8.094 -0.000) 16.174 6.509 ( 11.321 4.252 0.000) 12.094 7.174 ( 10.964 -9.034 0.000) 14.207 7.296 ( -2.670 -1.884 -0.000) 3.267 7.332 ( -4.022 -3.718 -0.000) 5.477 7.621 ( -5.731 4.012 -0.000) 6.996 7.690 ( -0.603 2.931 -0.000) 2.992 7.742 ( -1.491 0.497 -0.000) 1.572 8.759 ( 19.115 9.537 0.000) 21.362 9.582 ( 2.535 8.324 -0.000) 8.701 9.787 ( 8.159 2.242 0.000) 8.461 10.155 ( -2.660 -1.900 -0.000) 3.269 10.488 ( -10.307 -2.680 -0.000) 10.650 12.020 ( 9.413 14.002 -0.000) 16.872 12.175 ( 5.514 6.304 -0.000) 8.376 12.274 ( 10.221 10.256 -0.000) 14.480 13.590 ( -0.944 -19.306 0.000) 19.329 14.104 ( -1.582 -15.446 0.000) 15.527 14.843 ( -11.796 -4.499 -0.000) 12.625 14.952 ( -14.311 -10.142 -0.000) 17.540 15.250 ( 1.403 13.255 -0.000) 13.329 15.525 ( 10.302 12.487 -0.000) 16.187 16.204 ( 29.605 -17.789 0.000) 34.539 16.912 ( -12.884 6.869 -0.000) 14.600 17.325 ( -21.500 27.864 -0.000) 35.195 18.348 ( -25.133 -15.798 -0.000) 29.685 18.967 ( -27.524 -24.801 -0.000) 37.049 19.397 ( -26.535 -31.526 0.000) 41.206 19.931 ( -5.622 -1.228 -0.000) 5.754 20.043 ( -15.468 -11.765 -0.000) 19.434 21.273 ( 18.075 20.367 -0.000) 27.231 21.611 ( 13.729 9.108 0.000) 16.475 21.999 ( 16.597 13.216 0.000) 21.216 22.248 ( 0.920 -8.392 0.000) 8.443 24.498 ( 31.514 28.429 0.000) 42.442 24.927 ( 18.881 5.413 0.000) 19.642 25.568 ( 8.031 -0.348 0.000) 8.039 26.364 ( 10.378 3.231 0.000) 10.869 26.563 ( -0.465 -3.266 0.000) 3.299 26.595 ( -1.520 -1.113 -0.000) 1.884 26.675 ( 4.609 -5.269 0.000) 7.001 26.999 ( -6.020 2.439 -0.000) 6.495 27.044 ( -3.578 -0.398 -0.000) 3.600 27.287 ( 5.668 5.534 0.000) 7.922 28.313 ( -8.895 -3.253 -0.000) 9.471 28.359 ( -10.484 -6.095 -0.000) 12.127 29.185 ( 2.793 7.938 -0.000) 8.415 29.453 ( -2.584 1.658 -0.000) 3.070 30.195 ( -11.205 -8.811 -0.000) 14.254 30.406 ( -23.832 -17.088 -0.000) 29.325 30.454 ( -20.961 -21.039 0.000) 29.699 31.460 ( 3.517 6.658 -0.000) 7.530 31.703 ( -4.368 -4.888 0.000) 6.556 32.840 ( 20.155 18.509 0.000) 27.364 32.987 ( 18.436 12.586 0.000) 22.322 33.854 ( -2.118 -5.119 0.000) 5.540 ======================= Grid point 227 (30/35) ======================= q-point: (-0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( 0.426 1.583 -1.583) 2.279 2.618 ( 2.039 -0.171 0.171) 2.053 2.841 ( -2.137 -4.870 4.870) 7.211 3.812 ( 8.734 3.422 -3.422) 9.985 3.842 ( 8.710 1.669 -1.669) 9.024 4.406 ( -7.266 -4.721 4.721) 9.867 4.467 ( 6.659 6.589 -6.589) 11.453 4.675 ( 8.208 -2.527 2.527) 8.952 4.799 ( 5.334 -2.066 2.066) 6.082 5.556 ( 6.939 4.231 -4.231) 9.162 5.588 ( 4.075 3.134 -3.134) 6.021 5.997 ( 6.866 -2.388 2.388) 7.652 6.003 ( 5.893 -3.559 3.559) 7.750 6.532 ( 15.905 1.364 -1.364) 16.022 6.542 ( -17.538 3.789 -3.789) 18.338 7.102 ( 12.337 -1.958 1.958) 12.644 7.276 ( -2.996 -1.988 1.988) 4.108 7.297 ( -2.850 -3.304 3.304) 5.473 7.654 ( -4.582 1.246 -1.246) 4.909 7.709 ( -2.468 2.773 -2.773) 4.633 7.749 ( -1.957 0.174 -0.174) 1.973 8.834 ( 20.890 1.593 -1.593) 21.011 9.614 ( 1.641 11.834 -11.834) 16.817 9.830 ( 12.398 -0.255 0.255) 12.404 10.142 ( -5.989 -4.399 4.399) 8.635 10.471 ( -10.753 0.657 -0.657) 10.793 12.153 ( 8.701 8.937 -8.937) 15.344 12.197 ( 5.198 6.162 -6.162) 10.146 12.358 ( 13.389 8.270 -8.270) 17.777 13.429 ( 2.641 -13.766 13.766) 19.646 13.981 ( -0.266 -12.741 12.741) 18.021 14.793 ( -16.690 -0.295 0.295) 16.695 14.883 ( -23.445 -6.319 6.319) 25.090 15.412 ( 12.659 6.101 -6.101) 15.319 15.580 ( 8.648 9.271 -9.271) 15.707 16.068 ( 29.511 -13.820 13.820) 35.397 16.963 ( -13.876 4.847 -4.847) 15.476 17.791 ( -25.346 15.025 -15.025) 33.074 17.905 ( -28.696 8.515 -8.515) 31.120 18.940 ( -30.244 -24.157 24.157) 45.627 19.061 ( -25.277 -21.831 21.831) 39.901 19.933 ( -6.456 -1.168 1.168) 6.664 19.955 ( -12.331 -4.151 4.151) 13.657 21.359 ( 17.145 19.232 -19.232) 32.151 21.798 ( 14.073 -3.495 3.495) 14.916 22.111 ( 2.721 -5.109 5.109) 7.721 22.115 ( 16.375 7.196 -7.196) 19.280 24.721 ( 27.245 15.631 -15.631) 35.085 24.989 ( 27.459 0.407 -0.407) 27.465 25.532 ( 8.369 0.535 -0.535) 8.403 26.372 ( 13.277 4.027 -4.027) 14.446 26.551 ( -2.047 -2.370 2.370) 3.927 26.585 ( -0.482 -1.049 1.049) 1.560 26.621 ( 5.452 -4.132 4.132) 7.992 27.026 ( -5.421 1.056 -1.056) 5.623 27.037 ( -5.031 0.374 -0.374) 5.059 27.332 ( 7.207 4.229 -4.229) 9.366 28.301 ( -10.461 -2.796 2.796) 11.183 28.315 ( -11.426 -3.341 3.341) 12.364 29.252 ( 1.726 5.038 -5.038) 7.331 29.518 ( -1.408 -1.179 1.179) 2.183 29.999 ( -18.760 2.443 -2.443) 19.075 30.278 ( -26.589 -9.002 9.002) 29.480 30.364 ( -16.430 -17.721 17.721) 29.966 31.529 ( 1.682 0.921 -0.921) 2.127 31.648 ( -2.646 0.172 -0.172) 2.657 33.005 ( 19.761 10.163 -10.163) 24.435 33.057 ( 18.638 8.073 -8.073) 21.857 33.808 ( -1.563 -4.294 4.294) 6.270 ======================= Grid point 236 (31/35) ======================= q-point: (-0.44 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.535 ( 2.328 2.328 2.526) 4.150 2.638 ( -2.251 -2.251 -4.389) 5.422 2.871 ( -4.312 -4.312 4.964) 7.863 3.834 ( 8.571 8.571 -0.849) 12.151 3.914 ( 3.450 3.450 -5.636) 7.455 4.387 ( -7.116 -7.116 5.381) 11.411 4.456 ( 7.634 7.634 -4.294) 11.619 4.781 ( 1.812 1.812 2.441) 3.539 4.849 ( 0.826 0.826 -1.614) 1.992 5.568 ( 5.611 5.611 -2.183) 8.230 5.591 ( 4.972 4.972 -3.592) 7.896 6.066 ( 2.289 2.289 3.535) 4.793 6.138 ( -2.335 -2.335 0.360) 3.321 6.325 ( -3.312 -3.312 -0.288) 4.693 6.624 ( 7.713 7.713 -3.881) 11.578 7.252 ( -1.024 -1.024 0.421) 1.508 7.262 ( -1.898 -1.898 0.744) 2.785 7.313 ( -3.190 -3.190 4.310) 6.239 7.588 ( 1.693 1.693 0.440) 2.435 7.659 ( 0.160 0.160 -4.022) 4.028 7.735 ( -0.065 -0.065 0.311) 0.324 9.054 ( 16.165 16.165 3.400) 23.112 9.438 ( 2.119 2.119 -18.420) 18.662 9.928 ( 6.153 6.153 1.534) 8.836 10.196 ( -0.642 -0.642 5.785) 5.855 10.347 ( -6.470 -6.470 -1.776) 9.320 12.142 ( 12.251 12.251 -6.003) 18.335 12.197 ( 7.581 7.581 -8.469) 13.663 12.393 ( 13.693 13.693 -9.256) 21.463 13.595 ( -9.054 -9.054 9.868) 16.165 14.112 ( -10.953 -10.953 12.754) 20.065 14.608 ( -16.400 -16.400 6.306) 24.035 14.668 ( -19.464 -19.464 3.591) 27.759 15.468 ( 17.809 17.809 -0.761) 25.197 15.637 ( 12.714 12.714 -12.961) 22.165 16.641 ( 8.282 8.282 12.180) 16.898 16.794 ( -0.898 -0.898 -1.295) 1.813 17.173 ( 2.886 2.886 6.870) 7.992 17.720 ( -20.122 -20.122 -29.223) 40.789 18.876 ( -24.903 -24.903 30.450) 46.557 19.063 ( -30.798 -30.798 13.286) 45.536 19.886 ( -3.590 -3.590 2.584) 5.697 19.907 ( -6.851 -6.851 2.323) 9.963 21.338 ( 18.769 18.769 -19.365) 32.857 21.926 ( 7.746 7.746 12.947) 16.960 22.150 ( 6.221 6.221 -4.484) 9.875 22.205 ( 2.700 2.700 -7.171) 8.125 24.798 ( 23.007 23.007 -14.090) 35.456 25.232 ( 15.334 15.334 6.781) 22.721 25.560 ( 2.305 2.305 -11.573) 12.023 26.419 ( 4.619 4.619 -4.178) 7.753 26.562 ( -2.152 -2.152 2.104) 3.700 26.574 ( -1.930 -1.930 1.000) 2.908 26.757 ( 3.093 3.093 0.148) 4.377 26.946 ( -1.566 -1.566 1.767) 2.833 26.991 ( -2.704 -2.704 -1.001) 3.952 27.354 ( 7.841 7.841 -5.121) 12.215 28.247 ( -6.370 -6.370 5.154) 10.378 28.258 ( -7.284 -7.284 3.825) 10.988 29.235 ( 4.885 4.885 -1.526) 7.075 29.505 ( 0.894 0.894 9.022) 9.110 29.837 ( -12.752 -12.752 -13.516) 22.537 30.144 ( -19.920 -19.920 9.543) 29.743 30.383 ( -18.919 -18.919 20.047) 33.432 31.532 ( 3.918 3.918 1.542) 5.751 31.629 ( -2.248 -2.248 -3.224) 4.527 33.064 ( 16.754 16.754 -6.406) 24.545 33.137 ( 13.260 13.260 -10.812) 21.646 33.834 ( -3.581 -3.581 3.085) 5.930 ======================= Grid point 316 (32/35) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.615 ( 3.862 0.000 0.000) 3.862 2.615 ( 3.862 0.000 0.000) 3.862 2.740 ( -6.539 -0.000 -0.000) 6.539 3.867 ( 10.237 0.000 0.000) 10.237 3.867 ( 10.237 0.000 0.000) 10.237 4.340 ( -7.215 -0.000 -0.000) 7.215 4.626 ( 8.253 0.000 0.000) 8.253 4.626 ( 8.253 0.000 0.000) 8.253 4.704 ( 5.064 0.000 0.000) 5.064 5.639 ( 4.681 0.000 0.000) 4.681 5.639 ( 7.787 0.000 0.000) 7.787 5.951 ( 6.159 0.000 0.000) 6.159 5.951 ( 6.159 0.000 0.000) 6.159 6.541 ( 22.346 0.000 0.000) 22.346 6.610 ( -19.561 -0.000 -0.000) 19.561 7.095 ( 9.779 0.000 0.000) 9.779 7.234 ( -2.582 -0.000 -0.000) 2.582 7.234 ( -2.582 -0.000 -0.000) 2.582 7.674 ( -4.542 -0.000 -0.000) 4.542 7.751 ( -2.336 -0.000 -0.000) 2.336 7.751 ( -2.336 -0.000 -0.000) 2.336 8.859 ( 20.187 0.000 0.000) 20.187 9.819 ( 13.299 0.000 0.000) 13.299 9.819 ( 13.299 0.000 0.000) 13.299 10.056 ( -16.974 -0.000 -0.000) 16.974 10.486 ( -10.254 -0.000 -0.000) 10.254 12.309 ( 8.261 0.000 0.000) 8.261 12.309 ( 8.261 0.000 0.000) 8.261 12.479 ( 15.655 0.000 0.000) 15.655 13.192 ( 3.309 0.000 0.000) 3.309 13.779 ( -0.724 -0.000 -0.000) 0.724 14.778 ( -24.891 -0.000 -0.000) 24.891 14.778 ( -24.891 -0.000 -0.000) 24.891 15.654 ( 37.687 0.000 0.000) 37.687 15.727 ( 9.119 0.000 0.000) 9.119 15.727 ( 9.119 0.000 0.000) 9.119 17.048 ( -15.197 -0.000 -0.000) 15.197 18.146 ( -30.223 -0.000 -0.000) 30.223 18.146 ( -30.223 -0.000 -0.000) 30.223 18.448 ( -31.522 -0.000 -0.000) 31.522 18.602 ( -23.242 -0.000 -0.000) 23.242 19.898 ( -10.396 -0.000 -0.000) 10.396 19.921 ( -6.741 -0.000 -0.000) 6.741 21.744 ( 14.678 0.000 0.000) 14.678 21.744 ( 14.678 0.000 0.000) 14.678 21.935 ( 5.692 0.000 0.000) 5.692 22.220 ( 16.213 0.000 0.000) 16.213 24.997 ( 27.811 0.000 0.000) 27.811 24.997 ( 27.811 0.000 0.000) 27.811 25.495 ( 12.814 0.000 0.000) 12.814 26.456 ( 22.308 0.000 0.000) 22.308 26.513 ( -1.808 -0.000 -0.000) 1.808 26.513 ( -1.808 -0.000 -0.000) 1.808 26.579 ( -1.106 -0.000 -0.000) 1.106 27.044 ( -5.333 -0.000 -0.000) 5.333 27.044 ( -5.333 -0.000 -0.000) 5.333 27.401 ( 10.048 0.000 0.000) 10.048 28.268 ( -12.177 -0.000 -0.000) 12.177 28.268 ( -12.177 -0.000 -0.000) 12.177 29.347 ( 0.470 0.000 0.000) 0.470 29.544 ( -0.959 -0.000 -0.000) 0.959 30.039 ( -19.581 -0.000 -0.000) 19.581 30.039 ( -19.581 -0.000 -0.000) 19.581 30.137 ( -29.505 -0.000 -0.000) 29.505 31.545 ( 1.964 0.000 0.000) 1.964 31.649 ( -1.764 -0.000 -0.000) 1.764 33.176 ( 19.485 0.000 0.000) 19.485 33.176 ( 19.485 0.000 0.000) 19.485 33.721 ( -2.047 -0.000 -0.000) 2.047 ======================= Grid point 325 (33/35) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 0.589 4.740 -0.000) 4.776 2.651 ( -0.630 -1.781 0.000) 1.889 2.743 ( -3.900 -6.042 0.000) 7.191 3.957 ( 8.731 6.239 0.000) 10.731 3.994 ( 7.123 1.536 0.000) 7.287 4.266 ( -6.546 -3.961 -0.000) 7.651 4.624 ( 6.846 8.908 -0.000) 11.234 4.743 ( 4.106 -1.651 0.000) 4.425 4.833 ( 2.046 -4.083 0.000) 4.567 5.678 ( 5.553 5.351 0.000) 7.712 5.690 ( 5.288 3.852 0.000) 6.542 6.050 ( 4.766 -0.544 0.000) 4.796 6.072 ( 5.639 -4.067 0.000) 6.953 6.344 ( -12.625 2.669 -0.000) 12.904 6.750 ( 10.821 4.895 0.000) 11.877 7.205 ( 2.193 -2.617 0.000) 3.414 7.211 ( -3.132 -2.425 -0.000) 3.961 7.228 ( -3.117 -4.047 0.000) 5.108 7.627 ( 0.759 2.502 -0.000) 2.614 7.712 ( -0.758 1.457 -0.000) 1.643 7.725 ( -1.103 -0.088 -0.000) 1.107 9.169 ( 23.327 3.797 0.000) 23.634 9.704 ( -6.044 12.019 -0.000) 13.453 9.960 ( 8.518 3.265 0.000) 9.122 10.092 ( 4.298 -8.291 0.000) 9.339 10.331 ( -9.867 0.771 -0.000) 9.897 12.390 ( 15.610 12.373 0.000) 19.919 12.405 ( 13.569 10.196 0.000) 16.973 12.645 ( 16.265 9.900 0.000) 19.041 13.339 ( -0.445 -13.141 0.000) 13.148 13.821 ( -8.061 -13.069 0.000) 15.355 14.352 ( -32.999 -8.955 -0.000) 34.193 14.387 ( -33.347 -12.760 -0.000) 35.705 15.776 ( 24.701 20.524 0.000) 32.115 15.936 ( 22.190 9.521 0.000) 24.146 16.394 ( 31.453 -17.637 0.000) 36.061 16.841 ( -7.403 3.633 -0.000) 8.246 17.398 ( -25.074 27.517 -0.000) 37.227 17.784 ( -26.472 -11.177 -0.000) 28.735 18.239 ( -25.836 -19.487 -0.000) 32.361 18.501 ( -29.936 -29.916 -0.000) 42.321 19.821 ( -4.133 -2.830 -0.000) 5.009 19.843 ( -4.767 -1.085 -0.000) 4.889 21.762 ( 12.975 14.903 -0.000) 19.760 21.889 ( 10.096 5.005 0.000) 11.268 22.122 ( 1.471 -7.817 0.000) 7.954 22.374 ( 11.764 6.512 0.000) 13.446 25.233 ( 23.606 16.587 0.000) 28.851 25.314 ( 19.985 6.990 0.000) 21.172 25.654 ( 5.549 -1.174 0.000) 5.671 26.482 ( 0.557 1.455 -0.000) 1.558 26.509 ( -0.994 -2.055 0.000) 2.282 26.549 ( -2.946 -0.768 -0.000) 3.045 26.744 ( 11.533 -2.754 0.000) 11.857 26.950 ( -5.217 2.219 -0.000) 5.670 26.975 ( -4.241 -1.041 -0.000) 4.367 27.531 ( 14.190 8.237 0.000) 16.407 28.143 ( -7.440 -2.864 -0.000) 7.972 28.150 ( -7.799 -3.792 -0.000) 8.672 29.327 ( 3.292 5.231 -0.000) 6.180 29.473 ( -1.448 4.190 -0.000) 4.433 29.813 ( -26.290 -13.477 -0.000) 29.544 29.844 ( -15.903 -9.566 -0.000) 18.559 29.901 ( -17.526 -15.228 -0.000) 23.217 31.568 ( 2.915 2.003 0.000) 3.537 31.631 ( -1.025 -0.404 -0.000) 1.102 33.324 ( 14.893 11.840 0.000) 19.026 33.370 ( 14.058 7.101 0.000) 15.750 33.736 ( -2.922 -5.250 0.000) 6.008 ======================= Grid point 335 (34/35) ======================= q-point: (-0.44 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( -0.250 -0.250 -2.800) 2.822 2.599 ( 1.784 1.784 1.266) 2.822 2.733 ( -4.606 -4.606 4.606) 7.978 4.034 ( 4.017 4.017 -5.111) 7.642 4.034 ( 4.746 4.746 -3.653) 7.642 4.222 ( -4.025 -4.025 4.025) 6.971 4.653 ( 5.966 5.966 -5.966) 10.334 4.822 ( -1.907 -1.907 -1.828) 3.258 4.822 ( 0.583 0.583 3.152) 3.258 5.721 ( 3.763 3.763 -3.987) 6.649 5.721 ( 3.912 3.912 -3.688) 6.649 6.118 ( 0.214 0.214 -1.947) 1.970 6.118 ( 1.369 1.369 0.364) 1.970 6.224 ( -2.460 -2.460 2.460) 4.260 6.825 ( 5.677 5.677 -5.677) 9.832 7.196 ( -2.582 -2.582 2.072) 4.199 7.196 ( -2.242 -2.242 2.752) 4.199 7.211 ( -3.319 -3.319 3.319) 5.749 7.668 ( 0.600 0.600 -3.901) 3.992 7.668 ( 2.801 2.801 0.501) 3.992 7.727 ( -0.529 -0.529 0.529) 0.916 9.489 ( 1.545 1.545 -18.656) 18.784 9.489 ( 12.953 12.953 4.158) 18.784 10.065 ( 2.513 2.513 -2.513) 4.353 10.185 ( -4.926 -4.926 -2.852) 7.527 10.185 ( 0.260 0.260 7.518) 7.527 12.520 ( 13.686 13.686 -13.780) 23.759 12.520 ( 13.749 13.749 -13.655) 23.759 12.776 ( 12.000 12.000 -12.000) 20.784 13.373 ( -6.491 -6.491 6.491) 11.242 13.769 ( -11.969 -11.969 11.969) 20.731 14.076 ( -19.319 -19.319 17.702) 32.554 14.076 ( -18.241 -18.241 19.857) 32.554 16.040 ( 14.852 14.852 -21.932) 30.367 16.040 ( 19.572 19.572 -12.491) 30.367 16.781 ( 0.100 0.100 -0.100) 0.173 16.837 ( 1.088 1.088 -1.088) 1.885 17.246 ( -8.792 -8.792 -6.859) 14.200 17.246 ( 1.642 1.642 14.009) 14.200 18.210 ( -26.101 -26.101 16.921) 40.606 18.210 ( -19.981 -19.981 29.161) 40.606 19.801 ( -2.131 -2.131 1.320) 3.290 19.801 ( -1.590 -1.590 2.401) 3.290 21.797 ( 12.525 12.525 -12.525) 21.694 22.078 ( -2.610 -2.610 -4.913) 6.145 22.078 ( 2.405 2.405 5.118) 6.145 22.459 ( 6.435 6.435 -6.435) 11.146 25.354 ( 15.324 15.324 -15.324) 26.543 25.608 ( 1.178 1.178 -12.465) 12.576 25.608 ( 8.702 8.702 2.585) 12.576 26.479 ( 0.491 0.491 -0.491) 0.851 26.515 ( -1.891 -1.891 0.620) 2.745 26.515 ( -1.044 -1.044 2.315) 2.745 26.850 ( 1.942 1.942 -1.942) 3.364 26.915 ( -1.810 -1.810 -0.111) 2.563 26.915 ( -0.530 -0.530 2.451) 2.563 27.653 ( 11.437 11.437 -11.437) 19.809 28.093 ( -3.884 -3.884 3.806) 6.683 28.093 ( -3.832 -3.832 3.910) 6.683 29.358 ( 3.309 3.309 -3.309) 5.731 29.542 ( -6.226 -6.226 -4.878) 10.066 29.542 ( 1.177 1.177 9.928) 10.066 29.603 ( -16.246 -16.246 16.246) 28.140 29.864 ( -15.806 -15.806 15.806) 27.376 31.608 ( 0.212 0.212 -2.145) 2.166 31.608 ( 1.501 1.501 0.433) 2.166 33.446 ( 7.915 7.915 -9.818) 14.889 33.446 ( 9.184 9.184 -7.280) 14.889 33.725 ( -3.594 -3.594 3.594) 6.224 ======================= Grid point 424 (35/35) ======================= q-point: (-0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.627 ( -0.830 -0.000 -0.000) 0.830 2.627 ( -0.830 -0.000 -0.000) 0.830 2.631 ( -1.509 -0.000 -0.000) 1.509 4.102 ( 4.690 0.000 0.000) 4.690 4.102 ( 4.690 0.000 0.000) 4.690 4.162 ( -3.518 -0.000 -0.000) 3.518 4.785 ( 2.414 0.000 0.000) 2.414 4.785 ( 2.414 0.000 0.000) 2.414 4.793 ( 1.283 0.000 0.000) 1.283 5.775 ( 3.332 0.000 0.000) 3.332 5.782 ( 2.500 0.000 0.000) 2.500 6.123 ( 4.544 0.000 0.000) 4.544 6.123 ( 4.544 0.000 0.000) 4.544 6.212 ( -7.301 -0.000 -0.000) 7.301 6.919 ( 6.343 0.000 0.000) 6.343 7.148 ( -2.587 -0.000 -0.000) 2.587 7.148 ( -2.587 -0.000 -0.000) 2.587 7.164 ( -3.600 -0.000 -0.000) 3.600 7.684 ( 3.072 0.000 0.000) 3.072 7.712 ( -0.503 -0.000 -0.000) 0.503 7.712 ( -0.503 -0.000 -0.000) 0.503 9.513 ( 19.204 0.000 0.000) 19.204 9.718 ( -6.036 -0.000 -0.000) 6.036 10.085 ( 4.694 0.000 0.000) 4.694 10.085 ( 4.694 0.000 0.000) 4.694 10.203 ( -9.022 -0.000 -0.000) 9.022 12.811 ( 25.950 0.000 0.000) 25.950 12.811 ( 25.950 0.000 0.000) 25.950 12.988 ( 19.281 0.000 0.000) 19.281 13.227 ( 0.061 0.000 0.000) 0.061 13.532 ( -15.692 -0.000 -0.000) 15.692 13.743 ( -36.946 -0.000 -0.000) 36.946 13.743 ( -36.946 -0.000 -0.000) 36.946 16.398 ( 28.318 0.000 0.000) 28.318 16.398 ( 28.318 0.000 0.000) 28.318 16.629 ( 26.826 0.000 0.000) 26.826 16.798 ( -2.597 -0.000 -0.000) 2.597 17.260 ( -30.413 -0.000 -0.000) 30.413 17.260 ( -30.413 -0.000 -0.000) 30.413 17.754 ( -14.237 -0.000 -0.000) 14.237 17.857 ( -23.602 -0.000 -0.000) 23.602 19.769 ( -0.984 -0.000 -0.000) 0.984 19.782 ( -2.560 -0.000 -0.000) 2.560 22.038 ( 5.268 0.000 0.000) 5.268 22.038 ( 5.268 0.000 0.000) 5.268 22.059 ( 2.317 0.000 0.000) 2.317 22.551 ( 6.065 0.000 0.000) 6.065 25.624 ( 12.828 0.000 0.000) 12.828 25.624 ( 12.828 0.000 0.000) 12.828 25.702 ( 2.641 0.000 0.000) 2.641 26.484 ( -0.415 -0.000 -0.000) 0.415 26.484 ( -0.415 -0.000 -0.000) 0.415 26.500 ( -2.485 -0.000 -0.000) 2.485 26.852 ( 5.401 0.000 0.000) 5.401 26.910 ( -2.830 -0.000 -0.000) 2.830 26.910 ( -2.830 -0.000 -0.000) 2.830 27.860 ( 17.451 0.000 0.000) 17.451 28.038 ( -3.814 -0.000 -0.000) 3.814 28.038 ( -3.814 -0.000 -0.000) 3.814 29.330 ( -22.237 -0.000 -0.000) 22.237 29.413 ( 2.885 0.000 0.000) 2.885 29.500 ( -1.711 -0.000 -0.000) 1.711 29.562 ( -10.485 -0.000 -0.000) 10.485 29.562 ( -10.485 -0.000 -0.000) 10.485 31.614 ( 1.826 0.000 0.000) 1.826 31.628 ( -0.054 -0.000 -0.000) 0.054 33.581 ( 7.534 0.000 0.000) 7.534 33.581 ( 7.534 0.000 0.000) 7.534 33.651 ( -1.919 -0.000 -0.000) 1.919 =================== 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 3/50301 10.0 1278.795 1278.795 1278.795 -0.000 -0.000 0.000 3/50301 20.0 1937.344 1937.344 1937.344 -0.000 -0.000 0.000 3/50301 30.0 786.480 786.480 786.480 -0.000 -0.000 0.000 3/50301 40.0 392.098 392.098 392.098 -0.000 -0.000 0.000 3/50301 50.0 229.440 229.440 229.440 -0.000 -0.000 0.000 3/50301 60.0 151.104 151.104 151.104 -0.000 -0.000 0.000 3/50301 70.0 108.708 108.708 108.708 -0.000 -0.000 0.000 3/50301 80.0 83.445 83.445 83.445 -0.000 -0.000 0.000 3/50301 90.0 67.173 67.173 67.173 -0.000 -0.000 0.000 3/50301 100.0 56.022 56.022 56.022 -0.000 -0.000 0.000 3/50301 110.0 47.990 47.990 47.990 -0.000 -0.000 0.000 3/50301 120.0 41.971 41.971 41.971 -0.000 -0.000 0.000 3/50301 130.0 37.310 37.310 37.310 -0.000 -0.000 0.000 3/50301 140.0 33.603 33.603 33.603 -0.000 -0.000 0.000 3/50301 150.0 30.587 30.587 30.587 -0.000 -0.000 0.000 3/50301 160.0 28.085 28.085 28.085 -0.000 -0.000 0.000 3/50301 170.0 25.977 25.977 25.977 -0.000 -0.000 0.000 3/50301 180.0 24.175 24.175 24.175 -0.000 -0.000 0.000 3/50301 190.0 22.616 22.616 22.616 -0.000 -0.000 0.000 3/50301 200.0 21.252 21.252 21.252 -0.000 -0.000 0.000 3/50301 210.0 20.049 20.049 20.049 -0.000 -0.000 0.000 3/50301 220.0 18.978 18.978 18.978 -0.000 -0.000 0.000 3/50301 230.0 18.019 18.019 18.019 -0.000 -0.000 0.000 3/50301 240.0 17.154 17.154 17.154 -0.000 -0.000 0.000 3/50301 250.0 16.371 16.371 16.371 -0.000 -0.000 0.000 3/50301 260.0 15.657 15.657 15.657 -0.000 -0.000 0.000 3/50301 270.0 15.004 15.004 15.004 -0.000 -0.000 0.000 3/50301 280.0 14.404 14.404 14.404 -0.000 -0.000 0.000 3/50301 290.0 13.851 13.851 13.851 -0.000 -0.000 0.000 3/50301 300.0 13.340 13.340 13.340 -0.000 -0.000 0.000 3/50301 310.0 12.866 12.866 12.866 -0.000 -0.000 0.000 3/50301 320.0 12.425 12.425 12.425 -0.000 -0.000 0.000 3/50301 330.0 12.014 12.014 12.014 -0.000 -0.000 0.000 3/50301 340.0 11.629 11.629 11.629 -0.000 -0.000 0.000 3/50301 350.0 11.269 11.269 11.269 -0.000 -0.000 0.000 3/50301 360.0 10.931 10.931 10.931 -0.000 -0.000 0.000 3/50301 370.0 10.613 10.613 10.613 -0.000 -0.000 0.000 3/50301 380.0 10.314 10.314 10.314 -0.000 -0.000 0.000 3/50301 390.0 10.031 10.031 10.031 -0.000 -0.000 0.000 3/50301 400.0 9.764 9.764 9.764 -0.000 -0.000 0.000 3/50301 410.0 9.510 9.510 9.510 -0.000 -0.000 0.000 3/50301 420.0 9.270 9.270 9.270 -0.000 -0.000 0.000 3/50301 430.0 9.042 9.042 9.042 -0.000 -0.000 0.000 3/50301 440.0 8.826 8.826 8.826 -0.000 -0.000 0.000 3/50301 450.0 8.619 8.619 8.619 -0.000 -0.000 0.000 3/50301 460.0 8.422 8.422 8.422 -0.000 -0.000 0.000 3/50301 470.0 8.235 8.235 8.235 -0.000 -0.000 0.000 3/50301 480.0 8.055 8.055 8.055 -0.000 -0.000 0.000 3/50301 490.0 7.884 7.884 7.884 -0.000 -0.000 0.000 3/50301 500.0 7.720 7.720 7.720 -0.000 -0.000 0.000 3/50301 510.0 7.562 7.562 7.562 -0.000 -0.000 0.000 3/50301 520.0 7.411 7.411 7.411 -0.000 -0.000 0.000 3/50301 530.0 7.266 7.266 7.266 -0.000 -0.000 0.000 3/50301 540.0 7.127 7.127 7.127 -0.000 -0.000 0.000 3/50301 550.0 6.993 6.993 6.993 -0.000 -0.000 0.000 3/50301 560.0 6.864 6.864 6.864 -0.000 -0.000 0.000 3/50301 570.0 6.740 6.740 6.740 -0.000 -0.000 0.000 3/50301 580.0 6.621 6.621 6.621 -0.000 -0.000 0.000 3/50301 590.0 6.506 6.506 6.506 -0.000 -0.000 0.000 3/50301 600.0 6.394 6.394 6.394 -0.000 -0.000 0.000 3/50301 610.0 6.287 6.287 6.287 -0.000 -0.000 0.000 3/50301 620.0 6.183 6.183 6.183 -0.000 -0.000 0.000 3/50301 630.0 6.083 6.083 6.083 -0.000 -0.000 0.000 3/50301 640.0 5.985 5.985 5.985 -0.000 -0.000 0.000 3/50301 650.0 5.891 5.891 5.891 -0.000 -0.000 0.000 3/50301 660.0 5.800 5.800 5.800 -0.000 -0.000 0.000 3/50301 670.0 5.712 5.712 5.712 -0.000 -0.000 0.000 3/50301 680.0 5.627 5.627 5.627 -0.000 -0.000 0.000 3/50301 690.0 5.544 5.544 5.544 -0.000 -0.000 0.000 3/50301 700.0 5.463 5.463 5.463 -0.000 -0.000 0.000 3/50301 710.0 5.385 5.385 5.385 -0.000 -0.000 0.000 3/50301 720.0 5.309 5.309 5.309 -0.000 -0.000 0.000 3/50301 730.0 5.235 5.235 5.235 -0.000 -0.000 0.000 3/50301 740.0 5.164 5.164 5.164 -0.000 -0.000 0.000 3/50301 750.0 5.094 5.094 5.094 -0.000 -0.000 0.000 3/50301 760.0 5.026 5.026 5.026 -0.000 -0.000 0.000 3/50301 770.0 4.960 4.960 4.960 -0.000 -0.000 0.000 3/50301 780.0 4.896 4.896 4.896 -0.000 -0.000 0.000 3/50301 790.0 4.833 4.833 4.833 -0.000 -0.000 0.000 3/50301 800.0 4.772 4.772 4.772 -0.000 -0.000 0.000 3/50301 810.0 4.713 4.713 4.713 -0.000 -0.000 0.000 3/50301 820.0 4.655 4.655 4.655 -0.000 -0.000 0.000 3/50301 830.0 4.598 4.598 4.598 -0.000 -0.000 0.000 3/50301 840.0 4.543 4.543 4.543 -0.000 -0.000 0.000 3/50301 850.0 4.489 4.489 4.489 -0.000 -0.000 0.000 3/50301 860.0 4.436 4.436 4.436 -0.000 -0.000 0.000 3/50301 870.0 4.385 4.385 4.385 -0.000 -0.000 0.000 3/50301 880.0 4.335 4.335 4.335 -0.000 -0.000 0.000 3/50301 890.0 4.286 4.286 4.286 -0.000 -0.000 0.000 3/50301 900.0 4.238 4.238 4.238 -0.000 -0.000 0.000 3/50301 910.0 4.191 4.191 4.191 -0.000 -0.000 0.000 3/50301 920.0 4.145 4.145 4.145 -0.000 -0.000 0.000 3/50301 930.0 4.101 4.101 4.101 -0.000 -0.000 0.000 3/50301 940.0 4.057 4.057 4.057 -0.000 -0.000 0.000 3/50301 950.0 4.014 4.014 4.014 -0.000 -0.000 0.000 3/50301 960.0 3.972 3.972 3.972 -0.000 -0.000 0.000 3/50301 970.0 3.931 3.931 3.931 -0.000 -0.000 0.000 3/50301 980.0 3.890 3.890 3.890 -0.000 -0.000 0.000 3/50301 990.0 3.851 3.851 3.851 -0.000 -0.000 0.000 3/50301 1000.0 3.812 3.812 3.812 -0.000 -0.000 0.000 3/50301 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:58:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|