----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 11:30:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.420479633235871 0.000000000000000 0.000000000000000 b -4.710239816617936 8.158374678216175 0.000000000000000 c 0.000000000000000 0.000000000000000 3.717668929999999 Atomic positions (fractional): *1 Cs 0.43104857670820 0.00000000000000 0.00000000000000 132.905 2 Cs 0.00000000000000 0.43104857670820 0.00000000000000 132.905 3 Cs 0.56895142329180 0.56895142329180 0.00000000000000 132.905 *4 Al 0.21919662104268 0.21919662104268 0.50000000000000 26.982 5 Al 0.00000000000000 0.78080337895732 0.50000000000000 26.982 6 Al 0.78080337895732 0.00000000000000 0.50000000000000 26.982 *7 F 0.21105832317646 0.21105832317646 0.00000000000000 18.998 8 F 0.78894167682354 0.00000000000000 0.00000000000000 18.998 *9 F 0.26633922883468 0.42545633869894 0.50000000000000 18.998 *10 F 0.15620651097177 0.00000000000000 0.50000000000000 18.998 11 F 0.84379348902823 0.84379348902823 0.50000000000000 18.998 12 F 0.73366077116532 0.15911710986426 0.50000000000000 18.998 13 F 0.15911710986426 0.73366077116532 0.50000000000000 18.998 14 F 0.57454366130106 0.84088289013574 0.50000000000000 18.998 15 F 0.00000000000000 0.78894167682354 0.00000000000000 18.998 16 F 0.84088289013574 0.57454366130106 0.50000000000000 18.998 17 F 0.42545633869894 0.26633922883468 0.50000000000000 18.998 18 F 0.00000000000000 0.15620651097177 0.50000000000000 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.420479633235871 0.000000000000000 0.000000000000000 b -4.710239816617936 8.158374678216175 0.000000000000000 c 0.000000000000000 0.000000000000000 3.717668929999999 Atomic positions (fractional): *1 Cs 0.43104857670820 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.00000000000000 0.43104857670820 0.00000000000000 132.905 > 2 3 Cs 0.56895142329180 0.56895142329180 0.00000000000000 132.905 > 3 *4 Al 0.21919662104268 0.21919662104268 0.50000000000000 26.982 > 4 5 Al 0.00000000000000 0.78080337895732 0.50000000000000 26.982 > 5 6 Al 0.78080337895732 0.00000000000000 0.50000000000000 26.982 > 6 *7 F 0.21105832317646 0.21105832317646 0.00000000000000 18.998 > 7 8 F 0.78894167682354 0.00000000000000 0.00000000000000 18.998 > 8 *9 F 0.26633922883468 0.42545633869894 0.50000000000000 18.998 > 9 *10 F 0.15620651097177 0.00000000000000 0.50000000000000 18.998 > 10 11 F 0.84379348902823 0.84379348902823 0.50000000000000 18.998 > 11 12 F 0.73366077116532 0.15911710986426 0.50000000000000 18.998 > 12 13 F 0.15911710986426 0.73366077116532 0.50000000000000 18.998 > 13 14 F 0.57454366130106 0.84088289013574 0.50000000000000 18.998 > 14 15 F 0.00000000000000 0.78894167682354 0.00000000000000 18.998 > 15 16 F 0.84088289013574 0.57454366130106 0.50000000000000 18.998 > 16 17 F 0.42545633869894 0.26633922883468 0.50000000000000 18.998 > 17 18 F 0.00000000000000 0.15620651097177 0.50000000000000 18.998 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.420479633235871 0.000000000000000 0.000000000000000 b -4.710239816617936 8.158374678216175 0.000000000000000 c 0.000000000000000 0.000000000000000 11.153006789999997 Atomic positions (fractional): *1 Cs 0.43104857670820 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.43104857670820 0.00000000000000 0.33333333333333 132.905 > 1 3 Cs 0.43104857670820 0.00000000000000 0.66666666666667 132.905 > 1 4 Cs 0.00000000000000 0.43104857670820 0.00000000000000 132.905 > 2 5 Cs 0.00000000000000 0.43104857670820 0.33333333333333 132.905 > 2 6 Cs 0.00000000000000 0.43104857670820 0.66666666666667 132.905 > 2 7 Cs 0.56895142329180 0.56895142329180 0.00000000000000 132.905 > 3 8 Cs 0.56895142329180 0.56895142329180 0.33333333333333 132.905 > 3 9 Cs 0.56895142329180 0.56895142329180 0.66666666666667 132.905 > 3 *10 Al 0.21919662104268 0.21919662104268 0.16666666666667 26.982 > 4 11 Al 0.21919662104268 0.21919662104268 0.50000000000000 26.982 > 4 12 Al 0.21919662104268 0.21919662104268 0.83333333333333 26.982 > 4 13 Al 0.00000000000000 0.78080337895732 0.16666666666667 26.982 > 5 14 Al 0.00000000000000 0.78080337895732 0.50000000000000 26.982 > 5 15 Al 0.00000000000000 0.78080337895732 0.83333333333333 26.982 > 5 16 Al 0.78080337895732 0.00000000000000 0.16666666666667 26.982 > 6 17 Al 0.78080337895732 0.00000000000000 0.50000000000000 26.982 > 6 18 Al 0.78080337895732 0.00000000000000 0.83333333333333 26.982 > 6 *19 F 0.21105832317646 0.21105832317646 0.00000000000000 18.998 > 7 20 F 0.21105832317646 0.21105832317646 0.33333333333333 18.998 > 7 21 F 0.21105832317646 0.21105832317646 0.66666666666667 18.998 > 7 22 F 0.78894167682354 0.00000000000000 0.00000000000000 18.998 > 8 23 F 0.78894167682354 0.00000000000000 0.33333333333333 18.998 > 8 24 F 0.78894167682354 0.00000000000000 0.66666666666667 18.998 > 8 *25 F 0.26633922883468 0.42545633869894 0.16666666666667 18.998 > 9 26 F 0.26633922883468 0.42545633869894 0.50000000000000 18.998 > 9 27 F 0.26633922883468 0.42545633869894 0.83333333333333 18.998 > 9 *28 F 0.15620651097177 0.00000000000000 0.16666666666667 18.998 > 10 29 F 0.15620651097177 0.00000000000000 0.50000000000000 18.998 > 10 30 F 0.15620651097177 0.00000000000000 0.83333333333333 18.998 > 10 31 F 0.84379348902823 0.84379348902823 0.16666666666667 18.998 > 11 32 F 0.84379348902823 0.84379348902823 0.50000000000000 18.998 > 11 33 F 0.84379348902823 0.84379348902823 0.83333333333333 18.998 > 11 34 F 0.73366077116532 0.15911710986426 0.16666666666667 18.998 > 12 35 F 0.73366077116532 0.15911710986426 0.50000000000000 18.998 > 12 36 F 0.73366077116532 0.15911710986426 0.83333333333333 18.998 > 12 37 F 0.15911710986426 0.73366077116532 0.16666666666667 18.998 > 13 38 F 0.15911710986426 0.73366077116532 0.50000000000000 18.998 > 13 39 F 0.15911710986426 0.73366077116532 0.83333333333333 18.998 > 13 40 F 0.57454366130106 0.84088289013574 0.16666666666667 18.998 > 14 41 F 0.57454366130106 0.84088289013574 0.50000000000000 18.998 > 14 42 F 0.57454366130106 0.84088289013574 0.83333333333333 18.998 > 14 43 F 0.00000000000000 0.78894167682354 0.00000000000000 18.998 > 15 44 F 0.00000000000000 0.78894167682354 0.33333333333333 18.998 > 15 45 F 0.00000000000000 0.78894167682354 0.66666666666667 18.998 > 15 46 F 0.84088289013574 0.57454366130106 0.16666666666667 18.998 > 16 47 F 0.84088289013574 0.57454366130106 0.50000000000000 18.998 > 16 48 F 0.84088289013574 0.57454366130106 0.83333333333333 18.998 > 16 49 F 0.42545633869894 0.26633922883468 0.16666666666667 18.998 > 17 50 F 0.42545633869894 0.26633922883468 0.50000000000000 18.998 > 17 51 F 0.42545633869894 0.26633922883468 0.83333333333333 18.998 > 17 52 F 0.00000000000000 0.15620651097177 0.16666666666667 18.998 > 18 53 F 0.00000000000000 0.15620651097177 0.50000000000000 18.998 > 18 54 F 0.00000000000000 0.15620651097177 0.83333333333333 18.998 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1528773 -0.0000000 0.0000000 -0.0000000 2.1528773 0.0000000 0.0000000 0.0000000 2.2272211 -------------------------- Born effective charges -------------------------- 1 Cs 1.5038720 -0.0000000 0.0000000 0.0000000 1.2114388 0.0000000 0.0000000 0.0000000 1.3336715 2 Cs 1.2845471 -0.1266273 0.0000000 -0.1266273 1.4307637 0.0000000 0.0000000 0.0000000 1.3336715 3 Cs 1.2845471 0.1266273 0.0000000 0.1266273 1.4307637 0.0000000 0.0000000 0.0000000 1.3336715 4 Al 2.8019009 0.0074604 0.0000000 0.0074604 2.8105154 0.0000000 0.0000000 0.0000000 2.9961791 5 Al 2.8019009 -0.0074604 0.0000000 -0.0074604 2.8105154 0.0000000 0.0000000 0.0000000 2.9961791 6 Al 2.8148226 -0.0000000 0.0000000 0.0000000 2.7975936 0.0000000 0.0000000 0.0000000 2.9961791 7 F -0.7675775 0.0117604 0.0000000 0.0117604 -0.7539978 0.0000000 0.0000000 0.0000000 -1.6554074 8 F -0.7472079 -0.0000000 0.0000000 0.0000000 -0.7743674 0.0000000 0.0000000 0.0000000 -1.6554074 9 F -1.1217276 -0.0109706 0.0000000 0.0135960 -1.0684580 0.0000000 0.0000000 0.0000000 -0.9580298 10 F -0.8841910 -0.0000000 0.0000000 0.0000000 -1.5415894 0.0000000 0.0000000 0.0000000 -0.7583836 11 F -1.3772398 0.2846619 0.0000000 0.2846619 -1.0485406 0.0000000 0.0000000 0.0000000 -0.7583836 12 F -1.0806386 -0.0101268 0.0000000 -0.0346934 -1.1095470 0.0000000 0.0000000 0.0000000 -0.9580298 13 F -1.0829122 -0.0360061 0.0000000 -0.0114395 -1.1072734 0.0000000 0.0000000 0.0000000 -0.9580298 14 F -1.0806386 0.0101268 0.0000000 0.0346934 -1.1095470 0.0000000 0.0000000 0.0000000 -0.9580298 15 F -0.7675775 -0.0117604 0.0000000 -0.0117604 -0.7539978 0.0000000 0.0000000 0.0000000 -1.6554074 16 F -1.1217276 0.0109706 0.0000000 -0.0135960 -1.0684580 0.0000000 0.0000000 0.0000000 -0.9580298 17 F -1.0829122 0.0360061 0.0000000 0.0114395 -1.1072734 0.0000000 0.0000000 0.0000000 -0.9580298 18 F -1.3772398 -0.2846619 0.0000000 -0.2846619 -1.0485406 0.0000000 0.0000000 0.0000000 -0.7583836 ---------------------------------------------------------------------------- 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: 162/162 Permutation basis: 4509/4509 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 422 Number of blocks in projector: 210 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 9 --- Eigsh_solver_block: 1 / 9 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 9 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 3 / 9 --- Block_size: 74 Use standard eigh solver. --- Eigsh_solver_block: 4 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 9 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (422, 405), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (74, 69), data: True |-- (102, 102), data: True |-- (240, 228), data: True ----- Solver_atoms: 1 -- 54 / 54 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.184 Solver_block: 200 / 240 - Time: 0.178 Solver_block: 240 / 240 - Time: 0.104 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.473 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 162/162 Permutation basis: 4509/4509 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 422 Number of blocks in projector: 210 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 9 --- Eigsh_solver_block: 1 / 9 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 9 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 3 / 9 --- Block_size: 74 Use standard eigh solver. --- Eigsh_solver_block: 4 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 9 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (422, 405), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (74, 69), data: True |-- (102, 102), data: True |-- (240, 228), 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 11:30:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:30:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.420479633235871 0.000000000000000 0.000000000000000 b -4.710239816617936 8.158374678216175 0.000000000000000 c 0.000000000000000 0.000000000000000 3.717668929999999 Atomic positions (fractional): 1 Cs 0.43104857670820 0.00000000000000 0.00000000000000 132.905 2 Cs 0.00000000000000 0.43104857670820 0.00000000000000 132.905 3 Cs 0.56895142329180 0.56895142329180 0.00000000000000 132.905 4 Al 0.21919662104268 0.21919662104268 0.50000000000000 26.982 5 Al 0.00000000000000 0.78080337895732 0.50000000000000 26.982 6 Al 0.78080337895732 0.00000000000000 0.50000000000000 26.982 7 F 0.21105832317646 0.21105832317646 0.00000000000000 18.998 8 F 0.78894167682354 0.00000000000000 0.00000000000000 18.998 9 F 0.26633922883468 0.42545633869894 0.50000000000000 18.998 10 F 0.15620651097177 0.00000000000000 0.50000000000000 18.998 11 F 0.84379348902823 0.84379348902823 0.50000000000000 18.998 12 F 0.73366077116532 0.15911710986426 0.50000000000000 18.998 13 F 0.15911710986426 0.73366077116532 0.50000000000000 18.998 14 F 0.57454366130106 0.84088289013574 0.50000000000000 18.998 15 F 0.00000000000000 0.78894167682354 0.00000000000000 18.998 16 F 0.84088289013574 0.57454366130106 0.50000000000000 18.998 17 F 0.42545633869894 0.26633922883468 0.50000000000000 18.998 18 F 0.00000000000000 0.15620651097177 0.50000000000000 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.420479633235871 0.000000000000000 0.000000000000000 b -4.710239816617936 8.158374678216175 0.000000000000000 c 0.000000000000000 0.000000000000000 11.153006789999997 Atomic positions (fractional): 1 Cs 0.43104857670820 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.43104857670820 0.00000000000000 0.33333333333333 132.905 > 1 3 Cs 0.43104857670820 0.00000000000000 0.66666666666667 132.905 > 1 4 Cs 0.00000000000000 0.43104857670820 0.00000000000000 132.905 > 4 5 Cs 0.00000000000000 0.43104857670820 0.33333333333333 132.905 > 4 6 Cs 0.00000000000000 0.43104857670820 0.66666666666667 132.905 > 4 7 Cs 0.56895142329180 0.56895142329180 0.00000000000000 132.905 > 7 8 Cs 0.56895142329180 0.56895142329180 0.33333333333333 132.905 > 7 9 Cs 0.56895142329180 0.56895142329180 0.66666666666667 132.905 > 7 10 Al 0.21919662104268 0.21919662104268 0.16666666666667 26.982 > 10 11 Al 0.21919662104268 0.21919662104268 0.50000000000000 26.982 > 10 12 Al 0.21919662104268 0.21919662104268 0.83333333333333 26.982 > 10 13 Al 0.00000000000000 0.78080337895732 0.16666666666667 26.982 > 13 14 Al 0.00000000000000 0.78080337895732 0.50000000000000 26.982 > 13 15 Al 0.00000000000000 0.78080337895732 0.83333333333333 26.982 > 13 16 Al 0.78080337895732 0.00000000000000 0.16666666666667 26.982 > 16 17 Al 0.78080337895732 0.00000000000000 0.50000000000000 26.982 > 16 18 Al 0.78080337895732 0.00000000000000 0.83333333333333 26.982 > 16 19 F 0.21105832317646 0.21105832317646 0.00000000000000 18.998 > 19 20 F 0.21105832317646 0.21105832317646 0.33333333333333 18.998 > 19 21 F 0.21105832317646 0.21105832317646 0.66666666666667 18.998 > 19 22 F 0.78894167682354 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.78894167682354 0.00000000000000 0.33333333333333 18.998 > 22 24 F 0.78894167682354 0.00000000000000 0.66666666666667 18.998 > 22 25 F 0.26633922883468 0.42545633869894 0.16666666666667 18.998 > 25 26 F 0.26633922883468 0.42545633869894 0.50000000000000 18.998 > 25 27 F 0.26633922883468 0.42545633869894 0.83333333333333 18.998 > 25 28 F 0.15620651097177 0.00000000000000 0.16666666666667 18.998 > 28 29 F 0.15620651097177 0.00000000000000 0.50000000000000 18.998 > 28 30 F 0.15620651097177 0.00000000000000 0.83333333333333 18.998 > 28 31 F 0.84379348902823 0.84379348902823 0.16666666666667 18.998 > 31 32 F 0.84379348902823 0.84379348902823 0.50000000000000 18.998 > 31 33 F 0.84379348902823 0.84379348902823 0.83333333333333 18.998 > 31 34 F 0.73366077116532 0.15911710986426 0.16666666666667 18.998 > 34 35 F 0.73366077116532 0.15911710986426 0.50000000000000 18.998 > 34 36 F 0.73366077116532 0.15911710986426 0.83333333333333 18.998 > 34 37 F 0.15911710986426 0.73366077116532 0.16666666666667 18.998 > 37 38 F 0.15911710986426 0.73366077116532 0.50000000000000 18.998 > 37 39 F 0.15911710986426 0.73366077116532 0.83333333333333 18.998 > 37 40 F 0.57454366130106 0.84088289013574 0.16666666666667 18.998 > 40 41 F 0.57454366130106 0.84088289013574 0.50000000000000 18.998 > 40 42 F 0.57454366130106 0.84088289013574 0.83333333333333 18.998 > 40 43 F 0.00000000000000 0.78894167682354 0.00000000000000 18.998 > 43 44 F 0.00000000000000 0.78894167682354 0.33333333333333 18.998 > 43 45 F 0.00000000000000 0.78894167682354 0.66666666666667 18.998 > 43 46 F 0.84088289013574 0.57454366130106 0.16666666666667 18.998 > 46 47 F 0.84088289013574 0.57454366130106 0.50000000000000 18.998 > 46 48 F 0.84088289013574 0.57454366130106 0.83333333333333 18.998 > 46 49 F 0.42545633869894 0.26633922883468 0.16666666666667 18.998 > 49 50 F 0.42545633869894 0.26633922883468 0.50000000000000 18.998 > 49 51 F 0.42545633869894 0.26633922883468 0.83333333333333 18.998 > 49 52 F 0.00000000000000 0.15620651097177 0.16666666666667 18.998 > 52 53 F 0.00000000000000 0.15620651097177 0.50000000000000 18.998 > 52 54 F 0.00000000000000 0.15620651097177 0.83333333333333 18.998 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1528773 -0.0000000 0.0000000 -0.0000000 2.1528773 0.0000000 0.0000000 0.0000000 2.2272211 -------------------------- Born effective charges -------------------------- 1 Cs 1.5038720 -0.0000000 0.0000000 0.0000000 1.2114388 0.0000000 0.0000000 0.0000000 1.3336715 2 Cs 1.2845471 -0.1266273 0.0000000 -0.1266273 1.4307637 0.0000000 0.0000000 0.0000000 1.3336715 3 Cs 1.2845471 0.1266273 0.0000000 0.1266273 1.4307637 0.0000000 0.0000000 0.0000000 1.3336715 4 Al 2.8019009 0.0074604 0.0000000 0.0074604 2.8105154 0.0000000 0.0000000 0.0000000 2.9961791 5 Al 2.8019009 -0.0074604 0.0000000 -0.0074604 2.8105154 0.0000000 0.0000000 0.0000000 2.9961791 6 Al 2.8148226 -0.0000000 0.0000000 0.0000000 2.7975936 0.0000000 0.0000000 0.0000000 2.9961791 7 F -0.7675775 0.0117604 0.0000000 0.0117604 -0.7539978 0.0000000 0.0000000 0.0000000 -1.6554074 8 F -0.7472079 -0.0000000 0.0000000 0.0000000 -0.7743674 0.0000000 0.0000000 0.0000000 -1.6554074 9 F -1.1217276 -0.0109706 0.0000000 0.0135960 -1.0684580 0.0000000 0.0000000 0.0000000 -0.9580298 10 F -0.8841910 -0.0000000 0.0000000 0.0000000 -1.5415894 0.0000000 0.0000000 0.0000000 -0.7583836 11 F -1.3772398 0.2846619 0.0000000 0.2846619 -1.0485406 0.0000000 0.0000000 0.0000000 -0.7583836 12 F -1.0806386 -0.0101268 0.0000000 -0.0346934 -1.1095470 0.0000000 0.0000000 0.0000000 -0.9580298 13 F -1.0829122 -0.0360061 0.0000000 -0.0114395 -1.1072734 0.0000000 0.0000000 0.0000000 -0.9580298 14 F -1.0806386 0.0101268 0.0000000 0.0346934 -1.1095470 0.0000000 0.0000000 0.0000000 -0.9580298 15 F -0.7675775 -0.0117604 0.0000000 -0.0117604 -0.7539978 0.0000000 0.0000000 0.0000000 -1.6554074 16 F -1.1217276 0.0109706 0.0000000 -0.0135960 -1.0684580 0.0000000 0.0000000 0.0000000 -0.9580298 17 F -1.0829122 0.0360061 0.0000000 0.0114395 -1.1072734 0.0000000 0.0000000 0.0000000 -0.9580298 18 F -1.3772398 -0.2846619 0.0000000 -0.2846619 -1.0485406 0.0000000 0.0000000 0.0000000 -0.7583836 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 10, 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[ 19, 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 28, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 11:31:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:31:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.420479633235871 0.000000000000000 0.000000000000000 b -4.710239816617936 8.158374678216175 0.000000000000000 c 0.000000000000000 0.000000000000000 3.717668929999999 Atomic positions (fractional): 1 Cs 0.43104857670820 0.00000000000000 0.00000000000000 132.905 2 Cs 0.00000000000000 0.43104857670820 0.00000000000000 132.905 3 Cs 0.56895142329180 0.56895142329180 0.00000000000000 132.905 4 Al 0.21919662104268 0.21919662104268 0.50000000000000 26.982 5 Al 0.00000000000000 0.78080337895732 0.50000000000000 26.982 6 Al 0.78080337895732 0.00000000000000 0.50000000000000 26.982 7 F 0.21105832317646 0.21105832317646 0.00000000000000 18.998 8 F 0.78894167682354 0.00000000000000 0.00000000000000 18.998 9 F 0.26633922883468 0.42545633869894 0.50000000000000 18.998 10 F 0.15620651097177 0.00000000000000 0.50000000000000 18.998 11 F 0.84379348902823 0.84379348902823 0.50000000000000 18.998 12 F 0.73366077116532 0.15911710986426 0.50000000000000 18.998 13 F 0.15911710986426 0.73366077116532 0.50000000000000 18.998 14 F 0.57454366130106 0.84088289013574 0.50000000000000 18.998 15 F 0.00000000000000 0.78894167682354 0.00000000000000 18.998 16 F 0.84088289013574 0.57454366130106 0.50000000000000 18.998 17 F 0.42545633869894 0.26633922883468 0.50000000000000 18.998 18 F 0.00000000000000 0.15620651097177 0.50000000000000 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.420479633235871 0.000000000000000 0.000000000000000 b -4.710239816617936 8.158374678216175 0.000000000000000 c 0.000000000000000 0.000000000000000 11.153006789999997 Atomic positions (fractional): 1 Cs 0.43104857670820 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.43104857670820 0.00000000000000 0.33333333333333 132.905 > 1 3 Cs 0.43104857670820 0.00000000000000 0.66666666666667 132.905 > 1 4 Cs 0.00000000000000 0.43104857670820 0.00000000000000 132.905 > 4 5 Cs 0.00000000000000 0.43104857670820 0.33333333333333 132.905 > 4 6 Cs 0.00000000000000 0.43104857670820 0.66666666666667 132.905 > 4 7 Cs 0.56895142329180 0.56895142329180 0.00000000000000 132.905 > 7 8 Cs 0.56895142329180 0.56895142329180 0.33333333333333 132.905 > 7 9 Cs 0.56895142329180 0.56895142329180 0.66666666666667 132.905 > 7 10 Al 0.21919662104268 0.21919662104268 0.16666666666667 26.982 > 10 11 Al 0.21919662104268 0.21919662104268 0.50000000000000 26.982 > 10 12 Al 0.21919662104268 0.21919662104268 0.83333333333333 26.982 > 10 13 Al 0.00000000000000 0.78080337895732 0.16666666666667 26.982 > 13 14 Al 0.00000000000000 0.78080337895732 0.50000000000000 26.982 > 13 15 Al 0.00000000000000 0.78080337895732 0.83333333333333 26.982 > 13 16 Al 0.78080337895732 0.00000000000000 0.16666666666667 26.982 > 16 17 Al 0.78080337895732 0.00000000000000 0.50000000000000 26.982 > 16 18 Al 0.78080337895732 0.00000000000000 0.83333333333333 26.982 > 16 19 F 0.21105832317646 0.21105832317646 0.00000000000000 18.998 > 19 20 F 0.21105832317646 0.21105832317646 0.33333333333333 18.998 > 19 21 F 0.21105832317646 0.21105832317646 0.66666666666667 18.998 > 19 22 F 0.78894167682354 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.78894167682354 0.00000000000000 0.33333333333333 18.998 > 22 24 F 0.78894167682354 0.00000000000000 0.66666666666667 18.998 > 22 25 F 0.26633922883468 0.42545633869894 0.16666666666667 18.998 > 25 26 F 0.26633922883468 0.42545633869894 0.50000000000000 18.998 > 25 27 F 0.26633922883468 0.42545633869894 0.83333333333333 18.998 > 25 28 F 0.15620651097177 0.00000000000000 0.16666666666667 18.998 > 28 29 F 0.15620651097177 0.00000000000000 0.50000000000000 18.998 > 28 30 F 0.15620651097177 0.00000000000000 0.83333333333333 18.998 > 28 31 F 0.84379348902823 0.84379348902823 0.16666666666667 18.998 > 31 32 F 0.84379348902823 0.84379348902823 0.50000000000000 18.998 > 31 33 F 0.84379348902823 0.84379348902823 0.83333333333333 18.998 > 31 34 F 0.73366077116532 0.15911710986426 0.16666666666667 18.998 > 34 35 F 0.73366077116532 0.15911710986426 0.50000000000000 18.998 > 34 36 F 0.73366077116532 0.15911710986426 0.83333333333333 18.998 > 34 37 F 0.15911710986426 0.73366077116532 0.16666666666667 18.998 > 37 38 F 0.15911710986426 0.73366077116532 0.50000000000000 18.998 > 37 39 F 0.15911710986426 0.73366077116532 0.83333333333333 18.998 > 37 40 F 0.57454366130106 0.84088289013574 0.16666666666667 18.998 > 40 41 F 0.57454366130106 0.84088289013574 0.50000000000000 18.998 > 40 42 F 0.57454366130106 0.84088289013574 0.83333333333333 18.998 > 40 43 F 0.00000000000000 0.78894167682354 0.00000000000000 18.998 > 43 44 F 0.00000000000000 0.78894167682354 0.33333333333333 18.998 > 43 45 F 0.00000000000000 0.78894167682354 0.66666666666667 18.998 > 43 46 F 0.84088289013574 0.57454366130106 0.16666666666667 18.998 > 46 47 F 0.84088289013574 0.57454366130106 0.50000000000000 18.998 > 46 48 F 0.84088289013574 0.57454366130106 0.83333333333333 18.998 > 46 49 F 0.42545633869894 0.26633922883468 0.16666666666667 18.998 > 49 50 F 0.42545633869894 0.26633922883468 0.50000000000000 18.998 > 49 51 F 0.42545633869894 0.26633922883468 0.83333333333333 18.998 > 49 52 F 0.00000000000000 0.15620651097177 0.16666666666667 18.998 > 52 53 F 0.00000000000000 0.15620651097177 0.50000000000000 18.998 > 52 54 F 0.00000000000000 0.15620651097177 0.83333333333333 18.998 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.1528773 -0.0000000 0.0000000 -0.0000000 2.1528773 0.0000000 0.0000000 0.0000000 2.2272211 -------------------------- Born effective charges -------------------------- 1 Cs 1.5038720 -0.0000000 0.0000000 0.0000000 1.2114388 0.0000000 0.0000000 0.0000000 1.3336715 2 Cs 1.2845471 -0.1266273 0.0000000 -0.1266273 1.4307637 0.0000000 0.0000000 0.0000000 1.3336715 3 Cs 1.2845471 0.1266273 0.0000000 0.1266273 1.4307637 0.0000000 0.0000000 0.0000000 1.3336715 4 Al 2.8019009 0.0074604 0.0000000 0.0074604 2.8105154 0.0000000 0.0000000 0.0000000 2.9961791 5 Al 2.8019009 -0.0074604 0.0000000 -0.0074604 2.8105154 0.0000000 0.0000000 0.0000000 2.9961791 6 Al 2.8148226 -0.0000000 0.0000000 0.0000000 2.7975936 0.0000000 0.0000000 0.0000000 2.9961791 7 F -0.7675775 0.0117604 0.0000000 0.0117604 -0.7539978 0.0000000 0.0000000 0.0000000 -1.6554074 8 F -0.7472079 -0.0000000 0.0000000 0.0000000 -0.7743674 0.0000000 0.0000000 0.0000000 -1.6554074 9 F -1.1217276 -0.0109706 0.0000000 0.0135960 -1.0684580 0.0000000 0.0000000 0.0000000 -0.9580298 10 F -0.8841910 -0.0000000 0.0000000 0.0000000 -1.5415894 0.0000000 0.0000000 0.0000000 -0.7583836 11 F -1.3772398 0.2846619 0.0000000 0.2846619 -1.0485406 0.0000000 0.0000000 0.0000000 -0.7583836 12 F -1.0806386 -0.0101268 0.0000000 -0.0346934 -1.1095470 0.0000000 0.0000000 0.0000000 -0.9580298 13 F -1.0829122 -0.0360061 0.0000000 -0.0114395 -1.1072734 0.0000000 0.0000000 0.0000000 -0.9580298 14 F -1.0806386 0.0101268 0.0000000 0.0346934 -1.1095470 0.0000000 0.0000000 0.0000000 -0.9580298 15 F -0.7675775 -0.0117604 0.0000000 -0.0117604 -0.7539978 0.0000000 0.0000000 0.0000000 -1.6554074 16 F -1.1217276 0.0109706 0.0000000 -0.0135960 -1.0684580 0.0000000 0.0000000 0.0000000 -0.9580298 17 F -1.0829122 0.0360061 0.0000000 0.0114395 -1.1072734 0.0000000 0.0000000 0.0000000 -0.9580298 18 F -1.3772398 -0.2846619 0.0000000 -0.2846619 -1.0485406 0.0000000 0.0000000 0.0000000 -0.7583836 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 ... [ 6 6 13 ] 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: 0.63, Number of G-points: 323, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/49) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 49 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 1.359 ( 0.000 0.000 0.000) 0.000 1.359 ( -0.000 0.000 0.000) 0.000 1.563 ( -0.000 0.000 0.000) 0.000 1.563 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 -0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.749 ( -0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.348 ( -0.000 0.000 0.000) 0.000 4.418 ( 0.000 0.000 0.000) 0.000 4.418 ( -0.000 0.000 0.000) 0.000 5.220 ( 0.000 0.000 0.000) 0.000 5.220 ( -0.000 0.000 0.000) 0.000 5.676 ( 0.000 -0.000 0.000) 0.000 5.778 ( -0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 5.954 ( 0.000 0.000 0.000) 0.000 6.242 ( 0.000 -0.000 0.000) 0.000 6.848 ( 0.000 0.000 0.000) 0.000 6.930 ( -0.000 0.000 0.000) 0.000 6.930 ( 0.000 0.000 0.000) 0.000 7.002 ( 0.000 0.000 0.000) 0.000 7.002 ( -0.000 0.000 0.000) 0.000 7.126 ( -0.000 -0.000 0.000) 0.000 8.276 ( 0.000 0.000 0.000) 0.000 8.276 ( 0.000 0.000 0.000) 0.000 8.699 ( -0.000 0.000 0.000) 0.000 8.699 ( -0.000 0.000 0.000) 0.000 9.207 ( 0.000 0.000 0.000) 0.000 9.310 ( 0.000 0.000 0.000) 0.000 10.590 ( 0.000 0.000 0.000) 0.000 10.590 ( 0.000 0.000 0.000) 0.000 11.131 ( 0.000 -0.000 0.000) 0.000 11.815 ( -0.000 0.000 0.000) 0.000 11.815 ( 0.000 0.000 0.000) 0.000 12.306 ( 0.000 0.000 0.000) 0.000 14.428 ( 0.000 0.000 0.000) 0.000 16.030 ( 0.000 0.000 0.000) 0.000 16.030 ( 0.000 0.000 0.000) 0.000 16.237 ( 0.000 -0.000 0.000) 0.000 16.887 ( -0.000 0.000 0.000) 0.000 16.887 ( 0.000 0.000 0.000) 0.000 18.707 ( 0.000 0.000 0.000) 0.000 18.707 ( -0.000 0.000 0.000) 0.000 19.230 ( 0.000 -0.000 0.000) 0.000 19.888 ( 0.000 0.000 0.000) 0.000 19.888 ( -0.000 0.000 0.000) 0.000 20.417 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/49) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 14.550 8.401 0.000) 16.801 0.428 ( 17.386 10.038 0.000) 20.076 0.728 ( 28.058 16.199 0.000) 32.399 1.349 ( -0.891 -0.514 0.000) 1.029 1.353 ( -0.467 -0.269 0.000) 0.539 1.489 ( -6.147 -3.549 0.000) 7.098 1.715 ( 5.481 3.164 0.000) 6.329 1.916 ( -0.810 -0.468 0.000) 0.935 1.987 ( 1.701 0.982 0.000) 1.964 2.102 ( -3.216 -1.857 0.000) 3.714 2.375 ( -1.119 -0.646 0.000) 1.292 2.754 ( 0.026 0.015 0.000) 0.030 3.348 ( 0.018 0.010 0.000) 0.021 3.350 ( 0.133 0.077 0.000) 0.153 3.435 ( -10.241 -5.913 0.000) 11.826 4.422 ( 0.311 0.180 0.000) 0.359 4.481 ( -0.726 -0.419 0.000) 0.838 5.207 ( -2.523 -1.457 0.000) 2.913 5.277 ( 2.925 1.689 0.000) 3.377 5.669 ( -0.505 -0.291 0.000) 0.583 5.781 ( 0.170 0.098 0.000) 0.196 5.784 ( 0.467 0.270 0.000) 0.540 5.940 ( -1.132 -0.653 0.000) 1.307 6.245 ( 0.242 0.140 0.000) 0.280 6.844 ( -0.222 -0.128 0.000) 0.257 6.933 ( 0.229 0.132 0.000) 0.264 6.980 ( -0.572 -0.330 0.000) 0.660 7.008 ( 0.438 0.253 0.000) 0.506 7.011 ( 0.638 0.368 0.000) 0.737 7.207 ( 6.095 3.519 0.000) 7.038 8.226 ( -4.586 -2.648 0.000) 5.296 8.277 ( -0.242 -0.140 0.000) 0.280 8.695 ( -0.307 -0.177 0.000) 0.354 8.698 ( -0.126 -0.073 0.000) 0.146 9.209 ( 0.156 0.090 0.000) 0.180 9.268 ( -3.248 -1.875 0.000) 3.751 10.612 ( 1.655 0.955 0.000) 1.911 11.104 ( -2.234 -1.290 0.000) 2.580 11.393 ( -0.235 -0.135 0.000) 0.271 11.832 ( 1.200 0.693 0.000) 1.386 11.907 ( -0.178 -0.103 0.000) 0.205 12.358 ( 3.841 2.218 0.000) 4.435 14.393 ( -2.632 -1.519 0.000) 3.039 16.030 ( -0.009 -0.005 0.000) 0.010 16.030 ( -0.004 -0.002 0.000) 0.004 16.237 ( 0.011 0.006 0.000) 0.013 16.914 ( 2.048 1.182 0.000) 2.365 16.992 ( 0.478 0.276 0.000) 0.552 18.736 ( 2.378 1.373 0.000) 2.746 19.176 ( -4.000 -2.309 0.000) 4.619 19.204 ( -4.111 -2.374 0.000) 4.747 19.992 ( 7.760 4.480 0.000) 8.961 20.421 ( 0.336 0.194 0.000) 0.389 21.442 ( -3.097 -1.788 0.000) 3.576 ======================= Grid point 2 (3/49) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 7.634 4.407 0.000) 8.814 0.798 ( 13.300 7.679 0.000) 15.358 1.235 ( 13.115 7.572 0.000) 15.144 1.311 ( -2.472 -1.427 0.000) 2.854 1.315 ( -6.622 -3.823 0.000) 7.646 1.341 ( -0.467 -0.270 0.000) 0.540 1.868 ( 4.286 2.474 0.000) 4.948 1.897 ( -0.335 -0.194 0.000) 0.387 2.009 ( -3.931 -2.270 0.000) 4.540 2.121 ( 12.224 7.057 0.000) 14.115 2.373 ( 1.400 0.808 0.000) 1.617 2.736 ( -1.484 -0.857 0.000) 1.714 3.102 ( -17.298 -9.987 0.000) 19.974 3.349 ( 0.017 0.010 0.000) 0.020 3.353 ( 0.131 0.076 0.000) 0.152 4.432 ( 0.494 0.285 0.000) 0.571 4.462 ( -0.811 -0.468 0.000) 0.936 5.134 ( -2.947 -1.702 0.000) 3.403 5.358 ( 3.209 1.853 0.000) 3.706 5.656 ( -0.512 -0.295 0.000) 0.591 5.785 ( 0.137 0.079 0.000) 0.158 5.801 ( 0.925 0.534 0.000) 1.068 5.906 ( -1.545 -0.892 0.000) 1.784 6.251 ( 0.188 0.108 0.000) 0.217 6.839 ( -0.176 -0.102 0.000) 0.204 6.941 ( 0.467 0.269 0.000) 0.539 6.969 ( -0.384 -0.222 0.000) 0.443 7.019 ( 0.439 0.253 0.000) 0.506 7.026 ( 0.583 0.337 0.000) 0.674 7.378 ( 7.495 4.327 0.000) 8.655 8.086 ( -6.520 -3.764 0.000) 7.529 8.272 ( -0.167 -0.096 0.000) 0.192 8.687 ( -0.303 -0.175 0.000) 0.350 8.694 ( -0.128 -0.074 0.000) 0.147 9.184 ( -3.159 -1.824 0.000) 3.647 9.213 ( 0.151 0.087 0.000) 0.175 10.655 ( 1.713 0.989 0.000) 1.979 11.039 ( -2.793 -1.613 0.000) 3.225 11.397 ( 0.464 0.268 0.000) 0.536 11.861 ( 1.098 0.634 0.000) 1.268 11.906 ( -0.058 -0.033 0.000) 0.067 12.453 ( 3.507 2.025 0.000) 4.049 14.326 ( -2.538 -1.465 0.000) 2.931 16.030 ( -0.009 -0.005 0.000) 0.010 16.030 ( -0.003 -0.002 0.000) 0.004 16.237 ( 0.011 0.006 0.000) 0.013 16.965 ( 1.890 1.091 0.000) 2.182 17.005 ( 0.512 0.296 0.000) 0.591 18.814 ( 4.115 2.376 0.000) 4.752 19.076 ( -4.705 -2.716 0.000) 5.433 19.089 ( -4.386 -2.532 0.000) 5.065 20.187 ( 7.159 4.133 0.000) 8.267 20.438 ( 1.221 0.705 0.000) 1.410 21.348 ( -4.195 -2.422 0.000) 4.844 ======================= Grid point 3 (4/49) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.000 0.000 0.000) 0.000 0.986 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.259 ( -0.000 -0.000 0.000) 0.000 1.335 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.528 ( -0.000 -0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 4.442 ( 0.000 0.000 0.000) 0.000 4.447 ( -0.000 -0.000 0.000) 0.000 5.095 ( 0.000 0.000 0.000) 0.000 5.400 ( 0.000 0.000 0.000) 0.000 5.649 ( 0.000 0.000 0.000) 0.000 5.787 ( 0.000 0.000 0.000) 0.000 5.817 ( 0.000 0.000 0.000) 0.000 5.882 ( 0.000 0.000 0.000) 0.000 6.253 ( 0.000 0.000 0.000) 0.000 6.837 ( 0.000 0.000 0.000) 0.000 6.949 ( 0.000 0.000 0.000) 0.000 6.962 ( 0.000 0.000 0.000) 0.000 7.025 ( 0.000 0.000 0.000) 0.000 7.034 ( 0.000 0.000 0.000) 0.000 7.489 ( 0.000 0.000 0.000) 0.000 7.986 ( 0.000 0.000 0.000) 0.000 8.270 ( 0.000 0.000 0.000) 0.000 8.683 ( 0.000 0.000 0.000) 0.000 8.693 ( 0.000 0.000 0.000) 0.000 9.144 ( 0.000 0.000 0.000) 0.000 9.215 ( 0.000 0.000 0.000) 0.000 10.678 ( 0.000 0.000 0.000) 0.000 11.001 ( 0.000 0.000 0.000) 0.000 11.405 ( 0.000 0.000 0.000) 0.000 11.877 ( 0.000 0.000 0.000) 0.000 11.903 ( 0.000 0.000 0.000) 0.000 12.498 ( 0.000 0.000 0.000) 0.000 14.293 ( 0.000 0.000 0.000) 0.000 16.030 ( 0.000 0.000 0.000) 0.000 16.030 ( 0.000 0.000 0.000) 0.000 16.238 ( 0.000 0.000 0.000) 0.000 16.989 ( 0.000 0.000 0.000) 0.000 17.012 ( 0.000 0.000 0.000) 0.000 18.903 ( 0.000 0.000 0.000) 0.000 18.969 ( 0.000 0.000 0.000) 0.000 19.042 ( 0.000 0.000 0.000) 0.000 20.274 ( 0.000 0.000 0.000) 0.000 20.464 ( 0.000 0.000 0.000) 0.000 21.288 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/49) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 4.918 8.519 0.000) 9.837 0.710 ( 8.699 15.067 0.000) 17.398 1.141 ( 10.880 18.845 0.000) 21.761 1.334 ( -0.634 -1.098 0.000) 1.268 1.335 ( -0.761 -1.319 0.000) 1.523 1.381 ( -3.164 -5.480 0.000) 6.328 1.814 ( 2.884 4.995 0.000) 5.768 1.898 ( -0.736 -1.275 0.000) 1.472 2.034 ( -2.501 -4.332 0.000) 5.003 2.066 ( 5.050 8.746 0.000) 10.099 2.360 ( -0.251 -0.434 0.000) 0.501 2.740 ( -0.903 -1.563 0.000) 1.805 3.211 ( -8.724 -15.110 0.000) 17.448 3.349 ( 0.030 0.052 0.000) 0.060 3.352 ( 0.068 0.118 0.000) 0.136 4.431 ( 0.281 0.486 0.000) 0.562 4.466 ( -0.531 -0.920 0.000) 1.063 5.217 ( -0.724 -1.255 0.000) 1.449 5.274 ( 0.917 1.588 0.000) 1.834 5.659 ( -0.355 -0.615 0.000) 0.710 5.787 ( 0.229 0.397 0.000) 0.458 5.792 ( 0.359 0.622 0.000) 0.718 5.916 ( -0.911 -1.578 0.000) 1.822 6.249 ( 0.133 0.230 0.000) 0.265 6.841 ( -0.123 -0.213 0.000) 0.246 6.936 ( 0.193 0.335 0.000) 0.387 6.972 ( -0.229 -0.396 0.000) 0.457 7.017 ( 0.316 0.548 0.000) 0.632 7.022 ( 0.372 0.644 0.000) 0.743 7.335 ( 4.771 8.263 0.000) 9.541 8.175 ( -2.781 -4.817 0.000) 5.563 8.216 ( -1.629 -2.822 0.000) 3.259 8.690 ( -0.173 -0.300 0.000) 0.347 8.694 ( -0.114 -0.197 0.000) 0.228 9.205 ( -2.134 -3.697 0.000) 4.269 9.212 ( 0.102 0.176 0.000) 0.203 10.662 ( 2.056 3.562 0.000) 4.113 11.051 ( -2.092 -3.623 0.000) 4.183 11.394 ( 0.185 0.320 0.000) 0.370 11.859 ( 0.834 1.444 0.000) 1.667 11.900 ( -0.163 -0.283 0.000) 0.326 12.430 ( 2.380 4.123 0.000) 4.760 14.341 ( -1.813 -3.140 0.000) 3.626 16.030 ( -0.005 -0.009 0.000) 0.010 16.030 ( -0.003 -0.005 0.000) 0.006 16.237 ( 0.007 0.013 0.000) 0.015 16.955 ( 1.399 2.423 0.000) 2.798 17.000 ( 0.270 0.468 0.000) 0.540 18.783 ( 1.844 3.194 0.000) 3.688 19.099 ( -3.661 -6.341 0.000) 7.322 19.108 ( -2.383 -4.128 0.000) 4.766 20.194 ( 7.642 13.237 0.000) 15.285 20.422 ( 0.035 0.061 0.000) 0.070 21.348 ( -4.065 -7.042 0.000) 8.131 ======================= Grid point 9 (6/49) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 2.175 -5.036 0.000) 5.486 0.974 ( 5.588 8.287 0.000) 9.995 1.284 ( -2.824 -0.980 0.000) 2.990 1.321 ( -3.697 6.402 0.000) 7.393 1.322 ( 0.502 -1.633 0.000) 1.709 1.404 ( 3.172 6.609 0.000) 7.330 1.863 ( 0.484 -1.660 0.000) 1.729 1.878 ( 1.659 -2.119 0.000) 2.691 1.954 ( -1.467 -2.725 0.000) 3.095 2.331 ( 3.537 7.647 0.000) 8.426 2.404 ( 10.629 6.043 0.000) 12.226 2.695 ( -1.213 -3.054 0.000) 3.286 2.858 ( -13.335 -12.331 0.000) 18.163 3.350 ( -0.026 0.103 0.000) 0.106 3.354 ( 0.075 -0.022 0.000) 0.079 4.439 ( 0.268 0.228 0.000) 0.352 4.449 ( -0.382 -0.661 0.000) 0.763 5.164 ( -4.425 3.690 0.000) 5.762 5.333 ( 4.524 -3.421 0.000) 5.671 5.647 ( -0.174 -0.523 0.000) 0.551 5.792 ( -0.213 0.638 0.000) 0.673 5.809 ( 0.806 0.212 0.000) 0.834 5.884 ( -0.753 -1.122 0.000) 1.351 6.253 ( 0.056 0.095 0.000) 0.110 6.837 ( -0.054 -0.086 0.000) 0.102 6.946 ( 0.403 0.293 0.000) 0.499 6.963 ( -0.274 -0.366 0.000) 0.457 7.026 ( 0.109 0.385 0.000) 0.400 7.033 ( 0.226 0.185 0.000) 0.292 7.499 ( 3.133 6.553 0.000) 7.263 8.040 ( -5.975 -0.643 0.000) 6.009 8.195 ( 3.341 -6.424 0.000) 7.241 8.685 ( -0.148 -0.026 0.000) 0.150 8.691 ( 0.005 -0.221 0.000) 0.221 9.143 ( -1.026 -1.886 0.000) 2.147 9.215 ( 0.050 0.087 0.000) 0.100 10.732 ( -0.586 6.049 0.000) 6.077 10.979 ( -0.596 -4.264 0.000) 4.306 11.403 ( 0.278 0.283 0.000) 0.397 11.880 ( 0.151 0.887 0.000) 0.899 11.899 ( 0.218 -0.418 0.000) 0.471 12.498 ( 1.141 2.020 0.000) 2.320 14.288 ( -0.705 -1.909 0.000) 2.035 16.030 ( -0.005 -0.000 0.000) 0.005 16.030 ( 0.000 -0.007 0.000) 0.007 16.238 ( 0.004 0.006 0.000) 0.007 16.994 ( 0.362 1.408 0.000) 1.454 17.009 ( 0.361 0.149 0.000) 0.390 18.864 ( 3.973 2.397 0.000) 4.640 18.974 ( -3.474 -5.458 0.000) 6.469 19.036 ( -1.069 -2.681 0.000) 2.886 20.392 ( -2.640 8.229 0.000) 8.643 20.479 ( 2.837 9.610 0.000) 10.020 21.192 ( 0.186 -12.879 0.000) 12.881 ======================= Grid point 15 (7/49) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( -0.000 -0.000 0.000) 0.000 1.075 ( -0.000 -0.000 0.000) 0.000 1.284 ( -0.653 -1.131 0.000) 1.306 1.284 ( 0.653 1.131 0.000) 1.306 1.455 ( -1.527 -2.645 0.000) 3.054 1.455 ( 1.527 2.645 0.000) 3.054 1.839 ( -0.200 -0.347 0.000) 0.401 1.839 ( 0.200 0.347 0.000) 0.401 1.921 ( -0.000 -0.000 0.000) 0.000 2.367 ( -0.000 -0.000 0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 2.646 ( -0.669 -1.159 0.000) 1.338 2.646 ( 0.669 1.159 0.000) 1.338 3.352 ( -0.057 -0.099 0.000) 0.114 3.352 ( 0.057 0.099 0.000) 0.114 4.441 ( -0.031 -0.054 0.000) 0.062 4.441 ( 0.031 0.054 0.000) 0.062 5.250 ( -2.161 -3.743 0.000) 4.322 5.250 ( 2.161 3.743 0.000) 4.322 5.640 ( -0.000 -0.000 0.000) 0.000 5.806 ( -0.262 -0.454 0.000) 0.524 5.806 ( 0.262 0.454 0.000) 0.524 5.870 ( -0.000 -0.000 0.000) 0.000 6.254 ( -0.000 -0.000 0.000) 0.000 6.836 ( -0.000 -0.000 0.000) 0.000 6.954 ( -0.229 -0.397 0.000) 0.458 6.954 ( 0.229 0.397 0.000) 0.458 7.033 ( -0.090 -0.156 0.000) 0.180 7.033 ( 0.090 0.156 0.000) 0.180 7.583 ( -0.000 -0.000 0.000) 0.000 8.072 ( -2.078 -3.599 0.000) 4.156 8.072 ( 2.078 3.599 0.000) 4.156 8.687 ( -0.089 -0.155 0.000) 0.179 8.687 ( 0.089 0.155 0.000) 0.179 9.121 ( -0.000 -0.000 0.000) 0.000 9.216 ( -0.000 -0.000 0.000) 0.000 10.867 ( -3.224 -5.584 0.000) 6.447 10.867 ( 3.224 5.584 0.000) 6.447 11.407 ( -0.000 -0.000 0.000) 0.000 11.892 ( -0.177 -0.306 0.000) 0.353 11.892 ( 0.177 0.306 0.000) 0.353 12.521 ( -0.000 -0.000 0.000) 0.000 14.265 ( -0.000 -0.000 0.000) 0.000 16.030 ( -0.003 -0.005 0.000) 0.006 16.030 ( 0.003 0.005 0.000) 0.006 16.238 ( -0.000 -0.000 0.000) 0.000 17.010 ( -0.045 -0.079 0.000) 0.091 17.010 ( 0.045 0.079 0.000) 0.091 18.904 ( -0.761 -1.318 0.000) 1.521 18.904 ( 0.761 1.318 0.000) 1.521 18.999 ( -0.000 -0.000 0.000) 0.000 20.424 ( -0.000 -0.000 0.000) 0.000 20.849 ( -9.796 -16.967 0.000) 19.592 20.849 ( 9.796 16.967 0.000) 19.592 ======================= Grid point 43 (8/49) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 0.000 0.000 20.603) 20.603 0.428 ( 0.000 -0.000 20.603) 20.603 1.089 ( 0.000 0.000 43.109) 43.109 1.480 ( 0.000 0.000 10.874) 10.874 1.480 ( 0.000 0.000 10.874) 10.874 1.566 ( -0.000 0.000 0.661) 0.661 1.566 ( 0.000 0.000 0.661) 0.661 1.895 ( 0.000 -0.000 -2.964) 2.964 1.961 ( 0.000 0.000 -1.001) 1.001 2.423 ( 0.000 -0.000 2.690) 2.690 2.636 ( 0.000 0.000 -6.657) 6.657 2.636 ( 0.000 0.000 -6.657) 6.657 3.139 ( 0.000 -0.000 39.680) 39.680 3.652 ( -0.000 0.000 21.651) 21.651 3.652 ( 0.000 -0.000 21.651) 21.651 4.389 ( -0.000 -0.000 -2.516) 2.516 4.389 ( 0.000 0.000 -2.516) 2.516 5.108 ( 0.000 0.000 -9.731) 9.731 5.108 ( -0.000 0.000 -9.731) 9.731 5.355 ( -0.000 0.000 -19.444) 19.444 5.697 ( 0.000 -0.000 -37.786) 37.786 5.715 ( 0.000 0.000 -5.154) 5.154 5.715 ( 0.000 0.000 -5.154) 5.154 6.298 ( 0.000 -0.000 21.624) 21.624 6.828 ( 0.000 0.000 -0.393) 0.393 6.828 ( 0.000 -0.000 -0.393) 0.393 7.113 ( 0.000 -0.000 -0.427) 0.427 7.279 ( 0.000 0.000 15.781) 15.781 7.279 ( 0.000 0.000 15.781) 15.781 7.480 ( 0.000 -0.000 32.347) 32.347 8.324 ( 0.000 0.000 5.477) 5.477 8.324 ( -0.000 0.000 5.477) 5.477 9.057 ( 0.000 -0.000 32.934) 32.934 9.057 ( 0.000 -0.000 32.934) 32.934 9.295 ( 0.000 0.000 -1.482) 1.482 10.562 ( 0.000 0.000 -2.409) 2.409 10.562 ( 0.000 -0.000 -2.409) 2.409 11.117 ( 0.000 -0.000 -1.417) 1.417 11.773 ( 0.000 0.000 -3.940) 3.940 11.773 ( 0.000 0.000 -3.940) 3.940 11.982 ( 0.000 -0.000 5.827) 5.827 12.317 ( 0.000 0.000 2.768) 2.768 14.410 ( -0.000 0.000 -1.662) 1.662 15.648 ( -0.000 0.000 -28.710) 28.710 15.648 ( 0.000 0.000 -28.710) 28.710 17.174 ( 0.000 0.000 19.599) 19.599 17.174 ( 0.000 0.000 19.599) 19.599 18.069 ( 0.000 0.000 -10.603) 10.603 18.707 ( -0.000 0.000 -0.096) 0.096 18.707 ( 0.000 0.000 -0.096) 0.096 19.217 ( 0.000 0.000 -1.180) 1.180 19.870 ( -0.000 0.000 -1.498) 1.498 19.870 ( -0.000 0.000 -1.498) 1.498 20.438 ( 0.000 0.000 1.447) 1.447 ======================= Grid point 44 (9/49) ======================= q-point: ( 0.17 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 7.713 4.453 13.601) 16.258 0.695 ( 15.867 9.161 9.059) 20.439 1.194 ( 7.805 4.506 34.648) 35.801 1.458 ( -3.261 -1.882 6.995) 7.944 1.474 ( -0.221 -0.127 10.571) 10.574 1.519 ( -2.512 -1.450 5.560) 6.272 1.684 ( 8.327 4.807 0.359) 9.621 1.885 ( -0.793 -0.458 -2.790) 2.937 1.972 ( 1.338 0.773 -1.073) 1.881 2.398 ( -1.423 -0.822 2.240) 2.778 2.639 ( -0.646 -0.373 0.486) 0.890 2.651 ( -0.377 -0.217 13.240) 13.247 2.994 ( -7.625 -4.402 10.439) 13.656 3.663 ( 0.806 0.465 22.426) 22.445 3.750 ( 2.464 1.423 19.786) 19.990 4.393 ( 0.310 0.179 -2.559) 2.584 4.423 ( 1.648 0.952 -2.402) 3.065 5.077 ( -2.445 -1.411 -10.306) 10.685 5.130 ( 2.056 1.187 -11.032) 11.284 5.344 ( -0.783 -0.452 -19.417) 19.438 5.693 ( -0.137 -0.079 -36.311) 36.311 5.728 ( 0.990 0.571 -4.894) 5.026 5.743 ( 1.405 0.811 -5.959) 6.176 6.285 ( -1.030 -0.595 21.712) 21.745 6.832 ( 0.326 0.188 -0.270) 0.463 6.839 ( 0.922 0.532 -1.522) 1.858 7.131 ( 1.481 0.855 1.154) 2.063 7.282 ( 0.287 0.166 15.738) 15.742 7.284 ( 0.437 0.252 14.973) 14.982 7.439 ( -1.854 -1.070 30.840) 30.914 8.278 ( -3.585 -2.070 6.570) 7.766 8.311 ( -0.790 -0.456 5.559) 5.633 9.056 ( -0.110 -0.064 32.891) 32.891 9.060 ( 0.122 0.071 33.013) 33.014 9.255 ( -3.028 -1.748 -1.193) 3.694 10.234 ( -18.442 -10.647 36.885) 42.591 10.584 ( 1.743 1.006 -2.363) 3.103 11.152 ( -0.048 -0.028 2.448) 2.448 11.467 ( -14.110 -8.146 10.147) 19.194 11.792 ( 1.366 0.789 -3.829) 4.141 11.876 ( -1.818 -1.050 -1.112) 2.376 12.333 ( 2.806 1.620 -1.581) 3.605 14.377 ( -2.531 -1.461 -1.527) 3.297 15.652 ( 0.292 0.168 -28.569) 28.571 15.668 ( 1.136 0.656 -28.021) 28.051 16.703 ( -28.075 -16.209 27.598) 42.574 17.197 ( 1.749 1.010 19.460) 19.565 17.288 ( -2.861 -1.652 20.132) 20.401 18.735 ( 2.275 1.313 -0.191) 2.633 19.105 ( -0.251 -0.145 -8.395) 8.400 19.171 ( -3.283 -1.895 -0.977) 3.915 19.962 ( 6.839 3.949 -2.621) 8.321 20.438 ( 0.121 0.070 1.161) 1.169 20.726 ( 29.390 16.968 -39.625) 52.171 ======================= Grid point 45 (10/49) ======================= q-point: ( 0.33 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 139 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 5.547 3.203 6.124) 8.862 1.023 ( 11.208 6.471 4.212) 13.610 1.309 ( -6.868 -3.965 2.756) 8.395 1.337 ( 1.591 0.918 17.897) 17.991 1.493 ( 2.448 1.413 11.533) 11.874 1.499 ( -0.015 -0.009 11.664) 11.664 1.860 ( -0.594 -0.343 -2.148) 2.255 1.878 ( 4.177 2.412 0.875) 4.902 2.095 ( 11.522 6.652 -0.927) 13.337 2.386 ( 0.607 0.351 1.457) 1.617 2.570 ( -3.910 -2.258 42.731) 42.969 2.627 ( -1.564 -0.903 -3.099) 3.587 2.810 ( -9.039 -5.219 -11.964) 15.877 3.682 ( 0.657 0.379 23.768) 23.780 3.740 ( -1.820 -1.051 23.736) 23.829 4.403 ( 0.547 0.316 -2.591) 2.666 4.438 ( -0.140 -0.081 -0.731) 0.748 5.011 ( -2.649 -1.529 -10.397) 10.838 5.191 ( 2.518 1.454 -13.679) 13.984 5.325 ( -0.738 -0.426 -19.405) 19.424 5.691 ( -0.056 -0.032 -37.509) 37.509 5.754 ( 1.022 0.590 -4.382) 4.538 5.764 ( 0.419 0.242 -3.159) 3.196 6.257 ( -1.090 -0.629 21.983) 22.019 6.840 ( 0.312 0.180 -0.039) 0.362 6.864 ( 0.939 0.542 -2.279) 2.524 7.169 ( 1.369 0.791 5.779) 5.992 7.291 ( 0.388 0.224 17.913) 17.919 7.298 ( 0.631 0.364 14.231) 14.249 7.431 ( 1.033 0.596 17.453) 17.494 8.178 ( -4.224 -2.439 9.881) 11.019 8.295 ( -0.487 -0.281 5.222) 5.253 9.053 ( -0.103 -0.059 32.787) 32.787 9.059 ( -0.169 -0.097 33.094) 33.094 9.178 ( -2.865 -1.654 -0.258) 3.318 9.943 ( -6.540 -3.776 50.830) 51.388 10.636 ( 2.418 1.396 -1.098) 3.001 11.047 ( -6.149 -3.550 2.757) 7.616 11.359 ( 0.633 0.365 -3.369) 3.447 11.825 ( 1.210 0.699 -3.359) 3.638 11.852 ( -0.607 -0.350 -4.479) 4.533 12.411 ( 3.007 1.736 -3.718) 5.087 14.312 ( -2.455 -1.417 -1.305) 3.121 15.660 ( 0.291 0.168 -28.273) 28.275 15.688 ( 0.536 0.309 -26.495) 26.502 16.356 ( -6.252 -3.610 9.751) 12.132 17.239 ( 1.359 0.784 19.145) 19.209 17.278 ( 0.467 0.270 19.221) 19.229 18.808 ( 3.695 2.133 -0.706) 4.325 19.034 ( -3.879 -2.240 -3.938) 5.964 19.082 ( -3.780 -2.182 -0.587) 4.404 20.135 ( 6.463 3.731 -4.699) 8.819 20.445 ( 0.570 0.329 0.487) 0.819 21.051 ( 4.075 2.353 -23.914) 24.372 ======================= Grid point 46 (11/49) ======================= q-point: (-0.50 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 0.000 0.000 4.100) 4.100 1.189 ( 0.000 0.000 -3.120) 3.120 1.211 ( 0.000 0.000 3.322) 3.322 1.316 ( 0.000 0.000 19.795) 19.795 1.500 ( 0.000 0.000 12.121) 12.121 1.538 ( 0.000 0.000 10.231) 10.231 1.846 ( 0.000 0.000 -2.564) 2.564 1.915 ( 0.000 0.000 0.376) 0.376 2.336 ( -0.000 -0.000 0.529) 0.529 2.426 ( 0.000 0.000 0.390) 0.390 2.519 ( -0.000 -0.000 40.319) 40.319 2.579 ( 0.000 0.000 -4.818) 4.818 2.624 ( 0.000 0.000 -5.655) 5.655 3.691 ( 0.000 0.000 24.394) 24.394 3.712 ( 0.000 0.000 25.378) 25.378 4.413 ( 0.000 0.000 -2.870) 2.870 4.432 ( 0.000 0.000 0.057) 0.057 4.976 ( 0.000 0.000 -10.314) 10.314 5.225 ( 0.000 0.000 -14.717) 14.717 5.315 ( 0.000 0.000 -19.425) 19.425 5.690 ( 0.000 0.000 -38.037) 38.037 5.768 ( 0.000 0.000 -2.229) 2.229 5.768 ( -0.000 -0.000 -4.101) 4.101 6.243 ( 0.000 0.000 22.184) 22.184 6.844 ( 0.000 0.000 0.077) 0.077 6.876 ( 0.000 0.000 -2.203) 2.203 7.186 ( 0.000 0.000 8.678) 8.678 7.296 ( 0.000 0.000 20.381) 20.381 7.307 ( 0.000 0.000 14.158) 14.158 7.453 ( 0.000 0.000 7.318) 7.318 8.119 ( 0.000 0.000 12.629) 12.629 8.289 ( 0.000 0.000 5.016) 5.016 9.052 ( 0.000 0.000 32.835) 32.835 9.056 ( 0.000 0.000 32.330) 32.330 9.142 ( 0.000 0.000 0.932) 0.932 9.874 ( 0.000 0.000 51.132) 51.132 10.673 ( 0.000 0.000 1.112) 1.112 10.962 ( 0.000 0.000 -3.360) 3.360 11.375 ( 0.000 0.000 -2.841) 2.841 11.841 ( 0.000 0.000 -3.294) 3.294 11.844 ( 0.000 0.000 -5.249) 5.249 12.450 ( 0.000 0.000 -4.367) 4.367 14.280 ( 0.000 0.000 -1.211) 1.211 15.663 ( 0.000 0.000 -28.119) 28.119 15.694 ( 0.000 0.000 -25.874) 25.874 16.292 ( 0.000 0.000 4.724) 4.724 17.254 ( 0.000 0.000 18.927) 18.927 17.287 ( 0.000 0.000 19.191) 19.191 18.879 ( 0.000 0.000 -2.309) 2.309 18.961 ( 0.000 0.000 -0.899) 0.899 19.032 ( 0.000 0.000 -0.975) 0.975 20.217 ( 0.000 0.000 -5.488) 5.488 20.457 ( 0.000 0.000 -0.380) 0.380 21.080 ( 0.000 0.000 -17.898) 17.898 ======================= Grid point 51 (12/49) ======================= q-point: ( 0.17 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 3.076 5.328 7.407) 9.629 0.948 ( 7.461 12.922 5.740) 15.988 1.328 ( 3.501 6.064 21.278) 22.401 1.364 ( -3.468 -6.006 2.893) 7.515 1.486 ( 0.756 1.310 11.323) 11.423 1.499 ( -0.072 -0.124 10.476) 10.477 1.816 ( 3.253 5.634 1.615) 6.703 1.869 ( -0.646 -1.119 -2.474) 2.791 2.043 ( 4.778 8.276 -0.998) 9.608 2.377 ( -0.396 -0.686 1.776) 1.944 2.600 ( -2.330 -4.037 42.490) 42.745 2.633 ( -0.690 -1.195 -5.831) 5.992 2.864 ( -4.494 -7.784 -10.425) 13.765 3.677 ( 0.430 0.745 23.461) 23.477 3.750 ( -0.905 -1.568 22.561) 22.633 4.402 ( 0.325 0.563 -2.499) 2.582 4.437 ( 0.090 0.156 -1.147) 1.161 5.064 ( -0.494 -0.855 -11.871) 11.912 5.140 ( 0.459 0.795 -11.592) 11.628 5.330 ( -0.494 -0.855 -19.383) 19.408 5.691 ( -0.054 -0.093 -37.243) 37.243 5.748 ( 0.684 1.185 -4.296) 4.508 5.762 ( 0.440 0.762 -3.931) 4.029 6.264 ( -0.722 -1.250 21.894) 21.941 6.841 ( 0.336 0.582 -0.152) 0.689 6.855 ( 0.531 0.919 -2.139) 2.388 7.163 ( 1.133 1.963 4.064) 4.653 7.279 ( -0.146 -0.253 14.647) 14.649 7.297 ( 0.357 0.619 17.970) 17.984 7.431 ( 0.573 0.992 20.699) 20.730 8.224 ( -2.006 -3.475 7.654) 8.642 8.275 ( -1.279 -2.216 6.690) 7.163 9.054 ( -0.058 -0.100 32.765) 32.765 9.060 ( -0.038 -0.066 33.296) 33.296 9.197 ( -1.977 -3.424 -0.670) 4.010 9.988 ( -5.559 -9.629 50.065) 51.285 10.632 ( 2.000 3.465 -2.586) 4.764 11.085 ( -3.838 -6.648 5.467) 9.425 11.359 ( -0.331 -0.573 -2.602) 2.685 11.818 ( 0.815 1.412 -3.889) 4.217 11.855 ( -0.470 -0.814 -3.532) 3.655 12.391 ( 2.027 3.511 -3.320) 5.240 14.327 ( -1.733 -3.001 -1.311) 3.705 15.659 ( 0.266 0.461 -28.241) 28.246 15.683 ( 0.343 0.594 -26.972) 26.981 16.406 ( -5.449 -9.438 13.235) 17.145 17.233 ( 1.211 2.097 19.270) 19.421 17.272 ( -0.031 -0.054 19.236) 19.237 18.781 ( 1.758 3.045 -0.345) 3.532 19.048 ( -2.796 -4.842 -4.831) 7.389 19.102 ( -2.339 -4.051 -0.591) 4.715 20.142 ( 6.817 11.808 -4.558) 14.376 20.434 ( -0.084 -0.145 0.831) 0.848 20.990 ( 2.986 5.171 -27.447) 28.089 ======================= Grid point 52 (13/49) ======================= q-point: ( 0.33 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 2.038 -4.133 4.970) 6.778 1.171 ( 5.241 7.223 2.660) 9.312 1.270 ( -3.530 0.285 1.608) 3.889 1.363 ( -2.346 1.093 15.676) 15.889 1.509 ( -0.214 1.699 11.287) 11.416 1.541 ( 1.539 2.688 9.540) 10.030 1.839 ( -0.558 -1.294 -1.775) 2.266 1.876 ( 2.265 -2.092 0.501) 3.123 2.298 ( 8.270 10.602 -0.937) 13.478 2.385 ( 2.250 0.092 1.407) 2.655 2.520 ( -1.387 -2.239 46.190) 46.265 2.593 ( -1.839 -2.683 -5.119) 6.065 2.675 ( -7.169 -6.832 -10.414) 14.371 3.689 ( 0.338 0.352 24.388) 24.392 3.713 ( -0.861 -1.259 24.943) 24.989 4.413 ( 0.257 0.476 -2.223) 2.288 4.432 ( -0.232 -0.470 -0.416) 0.669 5.031 ( -3.354 2.971 -11.357) 12.209 5.174 ( 3.281 -2.641 -13.468) 14.111 5.314 ( -0.292 -0.607 -19.388) 19.400 5.689 ( -0.004 -0.065 -37.979) 37.979 5.768 ( 0.334 0.653 -3.490) 3.566 5.771 ( 0.009 0.383 -2.783) 2.810 6.242 ( -0.372 -0.698 22.163) 22.177 6.851 ( -0.109 0.762 -0.173) 0.789 6.871 ( 0.492 0.093 -1.836) 1.903 7.196 ( 0.136 1.745 8.365) 8.546 7.275 ( 0.746 -1.558 13.151) 13.264 7.304 ( 0.110 0.074 22.611) 22.611 7.468 ( 0.490 2.514 5.943) 6.472 8.148 ( -3.004 -0.278 11.128) 11.530 8.247 ( 1.538 -3.880 7.039) 8.183 9.053 ( -0.013 0.075 32.772) 32.772 9.057 ( -0.170 -0.088 33.165) 33.166 9.140 ( -0.878 -1.811 0.190) 2.022 9.869 ( -1.309 -2.750 51.333) 51.423 10.708 ( 0.603 5.336 -1.652) 5.618 10.953 ( -2.399 -5.415 -1.636) 6.144 11.375 ( 0.477 0.938 -2.523) 2.734 11.839 ( 0.396 0.503 -3.811) 3.865 11.845 ( -0.159 -0.211 -4.693) 4.700 12.451 ( 0.979 1.784 -4.323) 4.778 14.276 ( -0.712 -1.776 -1.108) 2.211 15.668 ( -0.008 0.580 -27.800) 27.806 15.690 ( 0.245 -0.197 -26.267) 26.269 16.298 ( -1.422 -1.815 5.155) 5.647 17.262 ( -0.159 1.208 18.983) 19.022 17.280 ( 0.750 0.004 19.092) 19.106 18.854 ( 3.234 2.272 -1.042) 4.087 18.949 ( -2.258 -4.856 -2.362) 5.853 19.028 ( -1.319 -2.701 -0.695) 3.085 20.347 ( -2.257 14.573 -5.833) 15.858 20.450 ( 1.943 1.295 -0.926) 2.511 20.989 ( 2.238 -8.814 -17.377) 19.613 ======================= Grid point 58 (14/49) ======================= q-point: ( 0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -0.000 -0.000 6.314) 6.314 1.272 ( -0.694 -1.203 0.147) 1.397 1.272 ( 0.694 1.203 0.147) 1.397 1.363 ( -0.000 -0.000 18.565) 18.565 1.563 ( -0.788 -1.365 8.252) 8.402 1.563 ( 0.788 1.365 8.252) 8.402 1.830 ( -0.594 -1.028 -0.082) 1.190 1.830 ( 0.594 1.028 -0.082) 1.190 2.383 ( -0.000 -0.000 1.721) 1.721 2.426 ( -0.000 -0.000 25.206) 25.206 2.546 ( -0.858 -1.487 -4.784) 5.083 2.546 ( 0.858 1.487 -4.784) 5.083 2.552 ( -0.000 -0.000 15.386) 15.386 3.696 ( -0.221 -0.382 24.880) 24.884 3.696 ( 0.221 0.382 24.880) 24.884 4.422 ( -0.233 -0.404 -1.097) 1.192 4.422 ( 0.233 0.404 -1.097) 1.192 5.105 ( -1.896 -3.285 -12.507) 13.070 5.105 ( 1.896 3.285 -12.507) 13.070 5.306 ( -0.000 -0.000 -19.374) 19.374 5.689 ( -0.000 -0.000 -38.194) 38.194 5.776 ( -0.006 -0.010 -2.828) 2.828 5.776 ( 0.006 0.010 -2.828) 2.828 6.234 ( -0.000 -0.000 22.266) 22.266 6.866 ( -0.290 -0.502 -0.853) 1.031 6.866 ( 0.290 0.502 -0.853) 1.031 7.236 ( -1.025 -1.775 10.903) 11.094 7.236 ( 1.025 1.775 10.903) 11.094 7.305 ( -0.000 -0.000 24.733) 24.733 7.501 ( -0.000 -0.000 0.001) 0.001 8.172 ( -1.338 -2.318 10.311) 10.653 8.172 ( 1.338 2.318 10.311) 10.653 9.055 ( -0.062 -0.108 33.356) 33.356 9.055 ( 0.062 0.108 33.356) 33.356 9.118 ( -0.000 -0.000 -0.312) 0.312 9.841 ( 0.000 0.000 51.397) 51.397 10.832 ( -3.137 -5.433 -3.032) 6.968 10.832 ( 3.137 5.433 -3.032) 6.968 11.387 ( -0.000 -0.000 -1.719) 1.719 11.844 ( -0.010 -0.018 -4.385) 4.385 11.844 ( 0.010 0.018 -4.385) 4.385 12.471 ( -0.000 -0.000 -4.580) 4.580 14.255 ( -0.000 -0.000 -0.961) 0.961 15.681 ( -0.306 -0.530 -26.899) 26.906 15.681 ( 0.306 0.530 -26.899) 26.906 16.281 ( -0.000 -0.000 3.684) 3.684 17.278 ( -0.141 -0.244 18.955) 18.957 17.278 ( 0.141 0.244 18.955) 18.957 18.888 ( -0.486 -0.842 -1.494) 1.783 18.888 ( 0.486 0.842 -1.494) 1.783 18.992 ( -0.000 -0.000 -0.651) 0.651 20.433 ( -0.000 -0.000 0.542) 0.542 20.716 ( -8.344 -14.452 -11.652) 20.353 20.716 ( 8.344 14.452 -11.652) 20.353 ======================= Grid point 86 (15/49) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 0.000 0.000 14.667) 14.667 0.810 ( 0.000 0.000 14.667) 14.667 1.607 ( 0.000 0.000 4.448) 4.448 1.607 ( 0.000 0.000 4.448) 4.448 1.772 ( -0.000 0.000 15.829) 15.829 1.772 ( 0.000 0.000 15.829) 15.829 1.781 ( 0.000 0.000 25.880) 25.880 1.810 ( 0.000 -0.000 -5.095) 5.095 1.933 ( 0.000 0.000 -1.361) 1.361 2.509 ( 0.000 0.000 5.586) 5.586 2.540 ( -0.000 0.000 -2.316) 2.316 2.540 ( 0.000 0.000 -2.316) 2.316 3.894 ( 0.000 0.000 -5.827) 5.827 3.894 ( 0.000 -0.000 -5.827) 5.827 4.195 ( 0.000 0.000 56.794) 56.794 4.407 ( -0.000 0.000 7.186) 7.186 4.407 ( -0.000 0.000 7.186) 7.186 4.872 ( 0.000 0.000 -40.663) 40.663 4.901 ( 0.000 0.000 -7.883) 7.883 4.901 ( 0.000 0.000 -7.883) 7.883 4.960 ( 0.000 0.000 -18.497) 18.497 5.636 ( 0.000 0.000 -0.525) 0.525 5.636 ( -0.000 0.000 -0.525) 0.525 6.751 ( 0.000 -0.000 21.786) 21.786 6.917 ( 0.000 0.000 7.657) 7.657 6.917 ( 0.000 0.000 7.657) 7.657 7.098 ( 0.000 0.000 -0.838) 0.838 7.555 ( -0.000 0.000 10.313) 10.313 7.555 ( 0.000 0.000 10.313) 10.313 8.148 ( 0.000 0.000 31.282) 31.282 8.532 ( 0.000 0.000 14.716) 14.716 8.532 ( -0.000 0.000 14.716) 14.716 9.248 ( 0.000 0.000 -3.051) 3.051 9.913 ( -0.000 0.000 39.948) 39.948 9.913 ( 0.000 0.000 39.948) 39.948 10.561 ( -0.000 0.000 9.777) 9.777 10.561 ( 0.000 0.000 9.777) 9.777 11.074 ( 0.000 -0.000 -2.721) 2.721 11.660 ( -0.000 0.000 -6.711) 6.711 11.660 ( -0.000 0.000 -6.711) 6.711 12.015 ( 0.000 0.000 -3.613) 3.613 12.554 ( 0.000 0.000 21.149) 21.149 14.363 ( 0.000 0.000 -2.743) 2.743 15.013 ( 0.000 -0.000 -31.133) 31.133 15.013 ( 0.000 0.000 -31.133) 31.133 17.535 ( -0.000 0.000 14.096) 14.096 17.535 ( -0.000 0.000 14.096) 14.096 17.783 ( 0.000 0.000 -16.062) 16.062 18.694 ( 0.000 0.000 -1.381) 1.381 18.694 ( 0.000 0.000 -1.381) 1.381 19.185 ( -0.000 0.000 -1.792) 1.792 19.837 ( 0.000 0.000 -1.524) 1.524 19.837 ( -0.000 0.000 -1.524) 1.524 20.448 ( 0.000 0.000 -1.128) 1.128 ======================= Grid point 87 (16/49) ======================= q-point: ( 0.17 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 1.516 0.875 12.090) 12.216 0.906 ( 7.086 4.091 9.938) 12.873 1.554 ( -4.346 -2.509 5.729) 7.616 1.633 ( 1.865 1.077 5.973) 6.349 1.736 ( -2.320 -1.339 10.011) 10.363 1.771 ( -0.154 -0.089 14.824) 14.825 1.829 ( 1.084 0.626 2.818) 3.083 1.876 ( 6.427 3.711 18.603) 20.028 1.944 ( 1.869 1.079 -1.286) 2.512 2.467 ( -2.018 -1.165 4.113) 4.728 2.560 ( 0.473 0.273 -1.075) 1.206 2.586 ( 2.807 1.621 -2.826) 4.301 3.865 ( -3.139 -1.812 13.154) 13.645 3.919 ( 1.824 1.053 -5.773) 6.145 4.041 ( -7.030 -4.059 31.085) 32.128 4.413 ( 0.515 0.297 7.744) 7.766 4.514 ( 4.480 2.586 14.019) 14.942 4.861 ( -0.856 -0.494 -31.213) 31.228 4.892 ( -0.801 -0.462 -13.573) 13.604 4.902 ( 0.206 0.119 -9.415) 9.418 4.954 ( -0.508 -0.293 -17.719) 17.729 5.651 ( 1.162 0.671 -0.764) 1.544 5.655 ( 1.447 0.835 -1.767) 2.432 6.741 ( -0.811 -0.468 21.903) 21.923 6.901 ( -0.898 -0.518 5.866) 5.957 6.925 ( 0.570 0.329 7.854) 7.882 7.136 ( 2.809 1.622 0.154) 3.247 7.527 ( -2.380 -1.374 9.355) 9.750 7.549 ( -0.440 -0.254 9.779) 9.792 8.112 ( -2.503 -1.445 31.760) 31.891 8.516 ( -1.275 -0.736 15.949) 16.017 8.528 ( -0.312 -0.180 15.206) 15.210 9.216 ( -2.495 -1.441 -2.598) 3.880 9.908 ( -0.428 -0.247 39.482) 39.485 9.908 ( -0.396 -0.229 39.677) 39.680 10.567 ( 0.159 0.092 11.871) 11.872 10.598 ( 3.698 2.135 11.533) 12.298 11.136 ( 4.612 2.663 -2.695) 5.969 11.603 ( -5.140 -2.968 -2.059) 6.283 11.681 ( 1.596 0.922 -6.527) 6.783 11.965 ( -5.311 -3.066 4.087) 7.370 12.425 ( -6.903 -3.985 17.287) 19.036 14.334 ( -2.263 -1.306 -2.539) 3.643 15.019 ( 0.456 0.263 -31.043) 31.048 15.044 ( 2.216 1.279 -30.600) 30.707 17.064 ( -30.215 -17.444 7.488) 35.683 17.555 ( 1.582 0.913 13.944) 14.063 17.636 ( -0.844 -0.487 12.504) 12.542 18.720 ( 2.020 1.166 -1.516) 2.782 18.900 ( 4.785 2.763 -10.048) 11.467 19.146 ( -2.978 -1.719 -1.496) 3.750 19.902 ( 4.798 2.770 -2.860) 6.235 20.178 ( 21.197 12.238 -15.786) 29.125 20.444 ( -0.295 -0.170 -1.312) 1.356 ======================= Grid point 88 (17/49) ======================= q-point: ( 0.33 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 139 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 1.030 0.594 7.156) 7.254 1.083 ( 6.722 3.881 3.722) 8.608 1.430 ( -5.157 -2.977 8.460) 10.346 1.677 ( -0.585 -0.337 5.824) 5.863 1.685 ( 0.371 0.214 8.521) 8.532 1.763 ( -0.428 -0.247 12.951) 12.961 1.847 ( 0.423 0.244 6.273) 6.292 1.931 ( 0.473 0.273 2.352) 2.415 2.124 ( 9.757 5.633 4.116) 11.995 2.433 ( -1.087 -0.628 3.465) 3.685 2.555 ( -0.607 -0.350 0.345) 0.781 2.622 ( -0.243 -0.140 0.223) 0.358 3.744 ( -5.172 -2.986 51.706) 52.050 3.947 ( -0.119 -0.069 -7.142) 7.143 3.974 ( 0.498 0.287 -3.152) 3.204 4.432 ( 1.007 0.582 9.144) 9.218 4.570 ( 0.614 0.354 10.708) 10.731 4.834 ( -1.316 -0.760 -6.662) 6.833 4.871 ( -0.714 -0.412 -31.859) 31.870 4.912 ( 0.555 0.320 -12.062) 12.079 4.940 ( -0.617 -0.356 -16.222) 16.237 5.682 ( 1.240 0.716 -1.192) 1.863 5.689 ( 1.137 0.656 -3.050) 3.321 6.720 ( -0.752 -0.434 22.379) 22.396 6.890 ( 0.030 0.017 3.727) 3.727 6.938 ( 0.428 0.247 7.922) 7.937 7.216 ( 3.717 2.146 -0.273) 4.300 7.450 ( -3.852 -2.224 8.091) 9.233 7.541 ( -0.132 -0.076 8.580) 8.581 8.057 ( -1.779 -1.027 31.907) 31.973 8.483 ( -1.243 -0.718 18.406) 18.461 8.521 ( -0.226 -0.131 15.999) 16.001 9.152 ( -2.392 -1.381 -1.686) 3.236 9.897 ( -0.416 -0.240 38.836) 38.839 9.898 ( -0.422 -0.244 39.066) 39.069 10.566 ( -0.153 -0.088 14.164) 14.165 10.745 ( 8.544 4.933 13.532) 16.746 11.251 ( 4.355 2.514 -1.631) 5.286 11.392 ( -12.365 -7.139 20.803) 25.231 11.720 ( 1.346 0.777 -6.038) 6.235 11.808 ( -5.314 -3.068 4.637) 7.691 12.351 ( -0.257 -0.148 1.831) 1.855 14.275 ( -2.248 -1.298 -2.193) 3.398 15.031 ( 0.483 0.279 -30.832) 30.837 15.094 ( 1.695 0.979 -29.241) 29.306 16.546 ( -13.317 -7.688 6.993) 16.892 17.595 ( 1.484 0.857 13.930) 14.035 17.634 ( 0.206 0.119 13.885) 13.887 18.777 ( 2.429 1.403 -2.457) 3.729 18.923 ( -0.515 -0.297 -6.400) 6.428 19.063 ( -3.631 -2.096 -1.267) 4.380 20.021 ( 4.431 2.559 -5.494) 7.508 20.438 ( -0.104 -0.060 -1.758) 1.762 20.557 ( 9.748 5.628 -21.198) 24.001 ======================= Grid point 89 (18/49) ======================= q-point: (-0.50 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.000 0.000 4.827) 4.827 1.174 ( 0.000 0.000 1.547) 1.547 1.359 ( 0.000 0.000 9.937) 9.937 1.649 ( 0.000 0.000 7.356) 7.356 1.710 ( 0.000 0.000 5.938) 5.938 1.756 ( 0.000 0.000 12.220) 12.220 1.851 ( 0.000 0.000 7.690) 7.690 1.936 ( 0.000 0.000 1.580) 1.580 2.281 ( 0.000 0.000 -7.053) 7.053 2.399 ( 0.000 0.000 6.175) 6.175 2.552 ( 0.000 0.000 0.736) 0.736 2.601 ( 0.000 0.000 7.182) 7.182 3.679 ( 0.000 0.000 56.655) 56.655 3.944 ( 0.000 0.000 -9.411) 9.411 3.985 ( 0.000 0.000 -4.550) 4.550 4.448 ( 0.000 0.000 10.151) 10.151 4.571 ( 0.000 0.000 8.530) 8.530 4.815 ( 0.000 0.000 3.813) 3.813 4.863 ( 0.000 0.000 -39.426) 39.426 4.926 ( 0.000 0.000 -17.970) 17.970 4.926 ( -0.000 -0.000 -10.979) 10.979 5.698 ( 0.000 0.000 -1.244) 1.244 5.702 ( 0.000 0.000 -3.376) 3.376 6.711 ( 0.000 0.000 22.698) 22.698 6.893 ( 0.000 0.000 3.019) 3.019 6.943 ( 0.000 0.000 7.816) 7.816 7.282 ( 0.000 0.000 -4.556) 4.556 7.381 ( 0.000 0.000 11.086) 11.086 7.540 ( 0.000 0.000 7.919) 7.919 8.036 ( 0.000 0.000 31.762) 31.762 8.467 ( 0.000 0.000 19.618) 19.618 8.518 ( 0.000 0.000 16.354) 16.354 9.121 ( 0.000 0.000 -1.224) 1.224 9.892 ( -0.000 -0.000 38.533) 38.533 9.892 ( 0.000 0.000 38.808) 38.808 10.564 ( 0.000 0.000 14.978) 14.978 10.923 ( 0.000 0.000 3.736) 3.736 11.156 ( -0.000 -0.000 40.244) 40.244 11.310 ( 0.000 0.000 2.155) 2.155 11.725 ( 0.000 0.000 -4.587) 4.587 11.758 ( 0.000 0.000 -3.307) 3.307 12.355 ( 0.000 0.000 -2.272) 2.272 14.246 ( 0.000 0.000 -2.053) 2.053 15.037 ( 0.000 0.000 -30.710) 30.710 15.115 ( 0.000 0.000 -28.500) 28.500 16.396 ( 0.000 0.000 4.491) 4.491 17.614 ( 0.000 0.000 14.456) 14.456 17.638 ( 0.000 0.000 13.335) 13.335 18.810 ( 0.000 0.000 -4.317) 4.317 18.923 ( 0.000 0.000 -3.077) 3.077 19.006 ( 0.000 0.000 -1.435) 1.435 20.078 ( 0.000 0.000 -6.872) 6.872 20.438 ( 0.000 0.000 -2.086) 2.086 20.663 ( 0.000 0.000 -20.085) 20.085 ======================= Grid point 94 (19/49) ======================= q-point: ( 0.17 0.17 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 0.028 0.048 8.435) 8.436 1.049 ( 4.903 8.492 5.305) 11.149 1.470 ( -2.905 -5.032 7.328) 9.353 1.662 ( 0.959 1.661 6.347) 6.630 1.712 ( -1.007 -1.744 4.579) 5.002 1.750 ( -0.402 -0.697 16.832) 16.851 1.850 ( 0.567 0.983 5.232) 5.354 1.919 ( 0.167 0.290 4.838) 4.850 2.065 ( 5.600 9.700 5.579) 12.514 2.438 ( -0.574 -0.994 4.243) 4.395 2.577 ( 0.070 0.121 0.895) 0.906 2.603 ( -0.056 -0.098 -2.849) 2.852 3.779 ( -3.409 -5.905 46.848) 47.341 3.950 ( 0.858 1.486 -5.889) 6.134 3.968 ( -1.049 -1.817 -0.294) 2.118 4.431 ( 0.815 1.411 8.650) 8.802 4.562 ( 0.680 1.177 12.033) 12.110 4.849 ( -0.364 -0.631 -19.530) 19.544 4.882 ( -0.456 -0.790 -22.483) 22.502 4.898 ( -0.104 -0.181 -9.254) 9.256 4.943 ( -0.422 -0.731 -17.010) 17.031 5.674 ( 0.820 1.420 -1.200) 2.031 5.682 ( 0.852 1.476 -2.775) 3.257 6.725 ( -0.520 -0.901 22.233) 22.257 6.893 ( 0.018 0.031 4.358) 4.358 6.935 ( 0.286 0.495 7.800) 7.821 7.192 ( 2.087 3.615 0.202) 4.179 7.489 ( -1.469 -2.544 7.894) 8.423 7.526 ( -0.907 -1.571 9.080) 9.260 8.069 ( -1.313 -2.274 31.925) 32.032 8.496 ( -0.641 -1.110 17.467) 17.514 8.517 ( -0.401 -0.695 16.265) 16.285 9.168 ( -1.614 -2.796 -1.919) 3.755 9.899 ( -0.296 -0.512 38.956) 38.961 9.901 ( -0.275 -0.477 39.257) 39.261 10.630 ( 1.957 3.389 9.316) 10.104 10.632 ( 2.340 4.053 18.062) 18.658 11.218 ( 2.374 4.112 -1.781) 5.072 11.472 ( -5.771 -9.996 13.149) 17.497 11.708 ( 0.876 1.518 -6.251) 6.492 11.847 ( -3.883 -6.725 7.249) 10.623 12.357 ( -0.690 -1.196 4.892) 5.083 14.289 ( -1.537 -2.662 -2.231) 3.798 15.032 ( 0.514 0.890 -30.768) 30.785 15.079 ( 0.962 1.666 -29.750) 29.812 16.644 ( -10.282 -17.810 7.999) 22.066 17.588 ( 1.113 1.928 13.727) 13.906 17.632 ( 0.021 0.036 14.031) 14.031 18.762 ( 1.579 2.736 -1.673) 3.574 18.913 ( -0.897 -1.553 -7.657) 7.864 19.084 ( -2.240 -3.880 -1.224) 4.645 20.032 ( 4.944 8.563 -5.389) 11.261 20.418 ( 1.468 2.543 -7.159) 7.738 20.478 ( 4.766 8.254 -15.333) 18.054 ======================= Grid point 95 (20/49) ======================= q-point: ( 0.33 0.17 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 0.892 -3.402 6.090) 7.033 1.202 ( 2.274 6.787 2.401) 7.550 1.379 ( -2.606 -2.030 7.852) 8.518 1.670 ( -1.695 0.329 4.687) 4.995 1.696 ( 1.132 -0.078 5.140) 5.264 1.745 ( 0.427 -0.969 15.058) 15.095 1.863 ( -0.329 1.154 6.938) 7.041 1.921 ( 0.698 -1.135 3.271) 3.532 2.252 ( 4.740 5.437 -3.497) 8.016 2.427 ( -1.131 0.650 4.383) 4.573 2.557 ( -1.000 -0.106 2.112) 2.339 2.585 ( -0.036 -2.882 4.341) 5.211 3.682 ( -1.669 -2.544 56.776) 56.857 3.950 ( -0.419 0.311 -8.341) 8.358 3.973 ( 0.808 -0.439 -5.744) 5.817 4.464 ( 0.215 2.418 10.007) 10.297 4.562 ( 0.006 -1.276 9.912) 9.994 4.836 ( -1.193 0.965 -2.375) 2.827 4.865 ( -0.439 -0.234 -36.716) 36.720 4.903 ( 1.268 -1.182 -9.673) 9.827 4.927 ( -0.386 -0.670 -17.138) 17.155 5.699 ( 0.459 0.862 -1.686) 1.948 5.704 ( 0.244 0.664 -3.019) 3.100 6.710 ( -0.234 -0.478 22.688) 22.694 6.902 ( 0.012 1.149 3.761) 3.933 6.940 ( 0.130 -0.132 7.287) 7.289 7.272 ( 2.381 3.060 -2.433) 4.577 7.417 ( -3.772 -0.761 8.493) 9.324 7.506 ( 1.419 -3.242 8.082) 8.823 8.034 ( -0.480 -1.001 31.719) 31.739 8.476 ( -0.777 0.082 19.148) 19.164 8.507 ( 0.355 -1.071 17.221) 17.258 9.121 ( -0.779 -1.373 -1.238) 2.006 9.891 ( -0.096 -0.264 38.648) 38.649 9.892 ( -0.170 -0.286 38.746) 38.747 10.642 ( -3.967 7.286 14.253) 16.492 10.817 ( 11.061 2.145 12.460) 16.799 11.147 ( -6.650 -12.144 22.930) 26.786 11.354 ( -0.773 3.226 10.396) 10.912 11.730 ( -0.032 0.199 -5.409) 5.413 11.754 ( -0.948 -1.894 -2.271) 3.105 12.358 ( 0.163 0.679 -1.990) 2.108 14.244 ( -0.709 -1.470 -1.924) 2.523 15.048 ( -0.148 1.352 -30.393) 30.423 15.102 ( 0.862 -0.411 -28.939) 28.955 16.409 ( -3.564 -4.700 4.657) 7.515 17.619 ( 0.238 1.161 13.993) 14.043 17.634 ( 0.290 -0.087 13.806) 13.809 18.814 ( 0.684 1.965 -3.071) 3.710 18.881 ( 1.098 -3.135 -4.059) 5.245 19.008 ( -1.678 -2.781 -1.243) 3.478 20.182 ( -1.604 11.884 -8.593) 14.753 20.431 ( 0.802 -0.426 -2.135) 2.320 20.591 ( 3.966 -3.193 -18.768) 19.446 ======================= Grid point 101 (21/49) ======================= q-point: ( 0.33 0.33 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -0.000 -0.000 6.983) 6.983 1.321 ( -2.139 -3.705 4.006) 5.861 1.321 ( 2.139 3.705 4.006) 5.861 1.684 ( -0.418 -0.725 2.978) 3.093 1.684 ( 0.418 0.725 2.978) 3.093 1.736 ( -0.000 -0.000 17.332) 17.332 1.891 ( -0.781 -1.353 5.809) 6.015 1.891 ( 0.781 1.353 5.809) 6.015 2.309 ( -0.000 -0.000 -8.351) 8.351 2.447 ( -0.000 -0.000 4.638) 4.638 2.548 ( -0.074 -0.128 5.664) 5.666 2.548 ( 0.074 0.128 5.664) 5.666 3.655 ( -0.000 -0.000 57.990) 57.990 3.960 ( -0.335 -0.580 -7.401) 7.431 3.960 ( 0.335 0.580 -7.401) 7.431 4.520 ( -1.348 -2.335 10.421) 10.764 4.520 ( 1.348 2.335 10.421) 10.764 4.862 ( -0.000 -0.000 -39.937) 39.937 4.868 ( -0.956 -1.655 -4.394) 4.792 4.868 ( 0.956 1.655 -4.394) 4.792 4.920 ( -0.000 -0.000 -17.727) 17.727 5.710 ( -0.066 -0.115 -2.450) 2.453 5.710 ( 0.066 0.115 -2.450) 2.453 6.705 ( -0.000 -0.000 22.862) 22.862 6.928 ( -0.540 -0.936 5.481) 5.587 6.928 ( 0.540 0.936 5.481) 5.587 7.314 ( -0.000 -0.000 -5.733) 5.733 7.434 ( -1.371 -2.375 9.215) 9.614 7.434 ( 1.371 2.375 9.215) 9.614 8.023 ( -0.000 -0.000 31.572) 31.572 8.486 ( -0.421 -0.728 18.788) 18.806 8.486 ( 0.421 0.728 18.788) 18.806 9.106 ( -0.000 -0.000 -1.022) 1.022 9.888 ( -0.015 -0.025 38.587) 38.587 9.888 ( 0.015 0.025 38.587) 38.587 10.814 ( -2.723 -4.717 6.763) 8.684 10.814 ( 2.723 4.717 6.763) 8.684 10.945 ( 0.000 0.000 41.388) 41.388 11.395 ( -0.000 -0.000 10.032) 10.032 11.733 ( -0.118 -0.205 -5.334) 5.339 11.733 ( 0.118 0.205 -5.334) 5.339 12.367 ( -0.000 -0.000 -3.192) 3.192 14.227 ( -0.000 -0.000 -1.717) 1.717 15.080 ( -0.767 -1.329 -29.524) 29.564 15.080 ( 0.767 1.329 -29.524) 29.564 16.362 ( -0.000 -0.000 3.539) 3.539 17.633 ( -0.048 -0.083 13.882) 13.882 17.633 ( 0.048 0.083 13.882) 13.882 18.840 ( -0.143 -0.247 -3.167) 3.179 18.840 ( 0.143 0.247 -3.167) 3.179 18.973 ( -0.000 -0.000 -1.139) 1.139 20.425 ( 0.000 0.000 -1.842) 1.842 20.435 ( -5.522 -9.565 -13.990) 17.824 20.435 ( 5.522 9.565 -13.990) 17.824 ======================= Grid point 129 (22/49) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 0.000 0.000 3.265) 3.265 0.992 ( 0.000 0.000 3.265) 3.265 1.692 ( 0.000 -0.000 -6.144) 6.144 1.741 ( 0.000 0.000 6.864) 6.864 1.741 ( 0.000 0.000 6.864) 6.864 1.888 ( 0.000 0.000 -2.223) 2.223 2.100 ( 0.000 0.000 14.870) 14.870 2.100 ( 0.000 0.000 14.870) 14.870 2.248 ( 0.000 0.000 19.124) 19.124 2.557 ( 0.000 0.000 4.083) 4.083 2.557 ( 0.000 0.000 4.083) 4.083 2.654 ( 0.000 0.000 8.323) 8.323 3.530 ( 0.000 -0.000 -23.351) 23.351 3.530 ( 0.000 -0.000 -23.351) 23.351 4.024 ( 0.000 0.000 -39.864) 39.864 4.512 ( -0.000 0.000 0.673) 0.673 4.512 ( 0.000 -0.000 0.673) 0.673 4.591 ( -0.000 -0.000 -17.240) 17.240 4.803 ( 0.000 0.000 -3.632) 3.632 4.803 ( -0.000 0.000 -3.632) 3.632 5.339 ( 0.000 0.000 50.547) 50.547 5.754 ( -0.000 0.000 11.784) 11.784 5.754 ( 0.000 0.000 11.784) 11.784 7.081 ( 0.000 0.000 6.758) 6.758 7.081 ( -0.000 0.000 6.758) 6.758 7.082 ( 0.000 0.000 -0.579) 0.579 7.190 ( 0.000 -0.000 20.427) 20.427 7.744 ( 0.000 0.000 9.691) 9.691 7.744 ( 0.000 0.000 9.691) 9.691 8.760 ( 0.000 -0.000 27.666) 27.666 8.898 ( -0.000 0.000 19.440) 19.440 8.898 ( 0.000 0.000 19.440) 19.440 9.167 ( 0.000 0.000 -4.805) 4.805 10.137 ( 0.000 0.000 -6.506) 6.506 10.137 ( 0.000 0.000 -6.506) 6.506 11.005 ( 0.000 0.000 -3.838) 3.838 11.328 ( 0.000 0.000 26.834) 26.834 11.328 ( 0.000 0.000 26.834) 26.834 11.605 ( 0.000 0.000 24.443) 24.443 11.605 ( 0.000 0.000 24.443) 24.443 11.883 ( 0.000 0.000 -8.265) 8.265 13.139 ( 0.000 -0.000 34.225) 34.225 14.302 ( 0.000 0.000 -3.002) 3.002 14.403 ( 0.000 0.000 -26.729) 26.729 14.403 ( -0.000 0.000 -26.729) 26.729 17.435 ( 0.000 0.000 -17.134) 17.134 17.747 ( -0.000 -0.000 6.609) 6.609 17.747 ( 0.000 0.000 6.609) 6.609 18.644 ( -0.000 0.000 -3.467) 3.467 18.644 ( -0.000 0.000 -3.467) 3.467 19.147 ( 0.000 -0.000 -1.725) 1.725 19.806 ( 0.000 0.000 -1.720) 1.720 19.806 ( 0.000 -0.000 -1.720) 1.720 20.372 ( 0.000 -0.000 -6.381) 6.381 ======================= Grid point 130 (23/49) ======================= q-point: ( 0.17 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -0.676 -0.390 2.878) 2.982 1.039 ( 3.689 2.130 2.408) 4.893 1.641 ( -3.626 -2.093 -2.852) 5.066 1.748 ( 0.064 0.037 4.650) 4.651 1.762 ( 1.506 0.870 5.929) 6.179 1.905 ( 1.493 0.862 -1.946) 2.600 2.078 ( -1.670 -0.964 13.829) 13.963 2.086 ( -0.933 -0.538 13.265) 13.309 2.242 ( -0.292 -0.169 14.956) 14.960 2.567 ( 0.483 0.279 6.297) 6.321 2.619 ( 3.128 1.806 7.331) 8.173 2.658 ( 2.096 1.210 7.642) 8.016 3.529 ( -0.097 -0.056 -23.781) 23.781 3.549 ( 1.338 0.772 -23.890) 23.940 4.006 ( -1.423 -0.821 -39.620) 39.654 4.517 ( 0.341 0.197 -0.177) 0.431 4.525 ( 0.899 0.519 0.974) 1.424 4.587 ( -0.251 -0.145 -16.396) 16.398 4.815 ( 0.973 0.562 0.549) 1.250 4.820 ( 1.583 0.914 -0.791) 1.991 5.290 ( -3.935 -2.272 45.648) 45.874 5.743 ( -0.801 -0.463 10.859) 10.898 5.758 ( 0.414 0.239 11.242) 11.252 7.008 ( -2.656 -1.533 3.328) 4.525 7.085 ( 0.290 0.167 6.807) 6.815 7.151 ( 2.354 1.359 1.354) 3.037 7.188 ( -0.188 -0.108 20.338) 20.339 7.723 ( -1.584 -0.914 11.165) 11.314 7.733 ( -0.787 -0.454 9.910) 9.951 8.732 ( -1.996 -1.153 28.013) 28.108 8.896 ( -0.159 -0.092 19.708) 19.709 8.900 ( 0.174 0.101 19.571) 19.572 9.145 ( -1.667 -0.962 -4.216) 4.634 10.139 ( 0.015 0.009 -6.378) 6.378 10.165 ( 2.087 1.205 -5.721) 6.207 11.019 ( 1.220 0.704 -1.814) 2.297 11.314 ( -1.376 -0.794 21.448) 21.507 11.329 ( 0.291 0.168 22.437) 22.440 11.627 ( 1.584 0.915 27.205) 27.266 11.645 ( 3.386 1.955 25.326) 25.626 11.900 ( 1.232 0.711 -5.593) 5.772 13.036 ( -7.900 -4.561 37.038) 38.145 14.277 ( -1.985 -1.146 -2.877) 3.678 14.412 ( 0.641 0.370 -26.580) 26.590 14.447 ( 3.227 1.863 -25.913) 26.180 17.069 ( -22.021 -12.714 -5.471) 26.009 17.763 ( 1.266 0.731 6.326) 6.493 17.812 ( 2.119 1.224 4.957) 5.528 18.666 ( 1.675 0.967 -3.643) 4.124 18.719 ( 3.738 2.158 -7.311) 8.490 19.111 ( -2.816 -1.626 -1.731) 3.683 19.849 ( 3.123 1.803 -2.478) 4.376 19.959 ( 10.875 6.279 -7.303) 14.527 20.365 ( -0.510 -0.294 -6.480) 6.506 ======================= Grid point 131 (24/49) ======================= q-point: ( 0.33 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 139 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -0.910 -0.526 2.263) 2.495 1.143 ( 4.530 2.615 1.025) 5.330 1.543 ( -4.189 -2.418 -1.259) 4.998 1.739 ( -0.653 -0.377 5.266) 5.319 1.797 ( 1.212 0.700 4.261) 4.485 1.952 ( 2.163 1.249 0.237) 2.509 2.035 ( -1.653 -0.954 11.700) 11.855 2.064 ( -0.871 -0.503 9.466) 9.519 2.237 ( -0.167 -0.096 9.520) 9.522 2.567 ( -0.276 -0.159 8.947) 8.952 2.649 ( 0.873 0.504 8.063) 8.126 2.771 ( 4.778 2.759 10.588) 11.940 3.526 ( -0.062 -0.036 -24.498) 24.498 3.576 ( 0.686 0.396 -25.106) 25.118 3.969 ( -1.373 -0.793 -39.083) 39.115 4.527 ( 0.456 0.263 -1.461) 1.553 4.545 ( 0.644 0.372 -1.116) 1.342 4.581 ( -0.296 -0.171 -15.090) 15.093 4.839 ( 0.877 0.506 7.008) 7.081 4.881 ( 3.444 1.988 14.764) 15.290 5.173 ( -5.483 -3.165 30.557) 31.206 5.722 ( -0.801 -0.463 8.738) 8.786 5.771 ( 0.545 0.315 10.214) 10.234 6.967 ( -0.841 -0.486 2.961) 3.116 7.091 ( 0.091 0.053 5.946) 5.947 7.177 ( -0.233 -0.135 17.151) 17.153 7.191 ( 0.563 0.325 1.902) 2.010 7.686 ( -1.283 -0.741 14.785) 14.859 7.715 ( -0.609 -0.351 10.236) 10.260 8.685 ( -1.697 -0.980 28.415) 28.482 8.891 ( -0.234 -0.135 20.103) 20.104 8.905 ( 0.208 0.120 19.866) 19.867 9.104 ( -1.546 -0.893 -2.983) 3.477 10.136 ( -0.198 -0.114 -5.991) 5.996 10.217 ( 1.899 1.096 -4.190) 4.729 11.063 ( 2.338 1.350 0.566) 2.758 11.264 ( -2.610 -1.507 12.316) 12.679 11.340 ( 0.451 0.261 18.991) 18.998 11.668 ( 1.612 0.930 26.638) 26.703 11.754 ( 5.354 3.091 24.259) 25.034 11.920 ( -0.108 -0.062 4.191) 4.193 12.829 ( -8.146 -4.703 41.617) 42.667 14.225 ( -2.029 -1.172 -2.661) 3.546 14.429 ( 0.694 0.401 -26.276) 26.288 14.525 ( 2.788 1.610 -24.515) 24.725 16.621 ( -13.845 -7.993 0.377) 15.991 17.798 ( 1.533 0.885 5.848) 6.110 17.837 ( 0.258 0.149 5.849) 5.856 18.702 ( 0.879 0.508 -4.667) 4.776 18.786 ( 2.499 1.443 -6.625) 7.226 19.031 ( -3.589 -2.072 -1.750) 4.499 19.924 ( 2.703 1.560 -3.972) 5.052 20.201 ( 7.926 4.576 -13.667) 16.448 20.353 ( -0.418 -0.242 -6.757) 6.775 ======================= Grid point 132 (25/49) ======================= q-point: (-0.50 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 0.000 0.000 2.131) 2.131 1.209 ( 0.000 0.000 0.628) 0.628 1.482 ( 0.000 0.000 -1.094) 1.094 1.729 ( 0.000 0.000 6.042) 6.042 1.812 ( 0.000 0.000 3.371) 3.371 1.989 ( -0.000 -0.000 5.517) 5.517 2.008 ( 0.000 0.000 7.299) 7.299 2.050 ( -0.000 -0.000 7.210) 7.210 2.235 ( 0.000 0.000 7.345) 7.345 2.563 ( 0.000 0.000 9.315) 9.315 2.661 ( 0.000 0.000 8.956) 8.956 2.833 ( 0.000 0.000 11.870) 11.870 3.526 ( 0.000 0.000 -24.701) 24.701 3.582 ( 0.000 0.000 -25.868) 25.868 3.952 ( 0.000 0.000 -38.823) 38.823 4.534 ( 0.000 0.000 -0.827) 0.827 4.552 ( 0.000 0.000 -4.327) 4.327 4.576 ( 0.000 0.000 -14.615) 14.615 4.850 ( 0.000 0.000 10.742) 10.742 4.947 ( 0.000 0.000 38.755) 38.755 5.081 ( 0.000 0.000 7.436) 7.436 5.712 ( 0.000 0.000 7.539) 7.539 5.778 ( 0.000 0.000 9.686) 9.686 6.960 ( 0.000 0.000 2.836) 2.836 7.090 ( 0.000 0.000 4.374) 4.374 7.173 ( 0.000 0.000 21.751) 21.751 7.196 ( 0.000 0.000 -3.238) 3.238 7.670 ( 0.000 0.000 16.857) 16.857 7.708 ( 0.000 0.000 10.321) 10.321 8.663 ( 0.000 0.000 28.509) 28.509 8.887 ( 0.000 0.000 20.196) 20.196 8.908 ( 0.000 0.000 20.037) 20.037 9.084 ( 0.000 0.000 -2.319) 2.319 10.133 ( 0.000 0.000 -5.771) 5.771 10.241 ( 0.000 0.000 -3.383) 3.383 11.104 ( 0.000 0.000 0.435) 0.435 11.220 ( 0.000 0.000 9.524) 9.524 11.346 ( 0.000 0.000 18.632) 18.632 11.689 ( 0.000 0.000 25.184) 25.184 11.855 ( -0.000 -0.000 1.214) 1.214 11.889 ( 0.000 0.000 31.913) 31.913 12.720 ( 0.000 0.000 42.726) 42.726 14.198 ( 0.000 0.000 -2.555) 2.555 14.438 ( 0.000 0.000 -26.122) 26.122 14.560 ( 0.000 0.000 -23.877) 23.877 16.456 ( 0.000 0.000 0.966) 0.966 17.826 ( 0.000 0.000 5.129) 5.129 17.831 ( -0.000 -0.000 6.528) 6.528 18.709 ( 0.000 0.000 -5.164) 5.164 18.829 ( 0.000 0.000 -5.839) 5.839 18.975 ( 0.000 0.000 -1.488) 1.488 19.958 ( 0.000 0.000 -4.746) 4.746 20.297 ( 0.000 0.000 -15.145) 15.145 20.347 ( 0.000 0.000 -6.965) 6.965 ======================= Grid point 137 (26/49) ======================= q-point: ( 0.17 0.17 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -0.976 -1.690 2.704) 3.335 1.124 ( 3.241 5.614 1.054) 6.568 1.568 ( -2.697 -4.671 -1.578) 5.620 1.750 ( -0.061 -0.105 4.794) 4.796 1.780 ( 0.489 0.847 4.939) 5.035 1.939 ( 1.300 2.251 -0.668) 2.684 2.054 ( -0.797 -1.381 11.443) 11.553 2.062 ( -0.732 -1.268 11.579) 11.671 2.237 ( -0.201 -0.347 10.490) 10.497 2.567 ( 0.015 0.025 8.349) 8.349 2.673 ( 1.011 1.751 7.664) 7.926 2.711 ( 2.542 4.403 10.280) 11.468 3.529 ( 0.099 0.172 -24.454) 24.454 3.569 ( 0.482 0.834 -24.630) 24.649 3.978 ( -0.959 -1.661 -39.216) 39.263 4.525 ( 0.284 0.492 -2.075) 2.151 4.539 ( 0.406 0.703 0.254) 0.851 4.583 ( -0.128 -0.223 -15.183) 15.185 4.840 ( 0.919 1.591 14.733) 14.847 4.854 ( 1.471 2.547 -0.346) 2.962 5.206 ( -3.189 -5.523 36.024) 36.584 5.734 ( -0.250 -0.433 9.537) 9.550 5.762 ( 0.118 0.204 10.215) 10.218 6.977 ( -0.518 -0.897 3.047) 3.218 7.086 ( -0.071 -0.123 6.344) 6.346 7.182 ( -0.242 -0.420 20.679) 20.685 7.184 ( 0.727 1.259 -1.108) 1.828 7.699 ( -0.796 -1.378 13.269) 13.364 7.712 ( -0.728 -1.261 10.764) 10.862 8.695 ( -1.197 -2.073 28.362) 28.462 8.895 ( -0.027 -0.047 20.104) 20.104 8.902 ( 0.051 0.088 19.740) 19.740 9.114 ( -1.068 -1.849 -3.328) 3.954 10.147 ( 0.359 0.622 -6.106) 6.148 10.195 ( 0.894 1.549 -4.645) 4.977 11.049 ( 1.248 2.162 0.045) 2.497 11.300 ( -0.913 -1.582 8.460) 8.655 11.316 ( -0.268 -0.464 25.427) 25.433 11.688 ( 2.173 3.763 28.884) 29.209 11.692 ( 1.911 3.310 24.303) 24.602 11.918 ( 0.291 0.504 0.307) 0.658 12.883 ( -5.241 -9.078 40.567) 41.899 14.238 ( -1.330 -2.303 -2.708) 3.795 14.431 ( 0.780 1.351 -26.085) 26.132 14.499 ( 1.509 2.614 -25.102) 25.283 16.719 ( -9.906 -17.157 -0.401) 19.815 17.789 ( 0.919 1.591 5.909) 6.188 17.834 ( 0.410 0.710 5.738) 5.796 18.706 ( 1.417 2.454 -3.767) 4.714 18.753 ( 0.413 0.715 -7.444) 7.490 19.053 ( -2.172 -3.761 -1.704) 4.665 19.933 ( 3.145 5.446 -4.287) 7.611 20.125 ( 4.683 8.112 -12.038) 15.253 20.356 ( -0.276 -0.478 -6.738) 6.761 ======================= Grid point 138 (27/49) ======================= q-point: ( 0.33 0.17 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 0.092 -2.321 3.032) 3.820 1.237 ( 1.619 5.995 -0.092) 6.210 1.472 ( -1.858 -4.464 -1.184) 4.978 1.743 ( -0.842 0.829 5.681) 5.803 1.795 ( 1.015 -0.822 4.067) 4.272 1.984 ( 1.179 1.671 2.923) 3.568 2.023 ( -1.384 -0.286 8.890) 9.001 2.045 ( 0.031 -1.118 8.448) 8.522 2.230 ( 0.037 -0.446 6.802) 6.817 2.572 ( -0.123 0.745 9.002) 9.034 2.691 ( -1.344 2.926 9.478) 10.010 2.791 ( 3.285 -0.837 11.747) 12.226 3.535 ( -0.181 0.918 -24.892) 24.909 3.577 ( 0.223 -0.431 -25.454) 25.459 3.949 ( -0.415 -0.970 -38.832) 38.846 4.536 ( 0.234 0.583 -2.614) 2.689 4.549 ( 0.214 0.020 -2.948) 2.956 4.577 ( -0.206 -0.216 -14.836) 14.839 4.865 ( -0.226 1.712 24.837) 24.897 4.927 ( 3.074 2.529 15.727) 16.223 5.088 ( -3.206 -4.744 16.945) 17.886 5.726 ( -0.750 0.794 7.885) 7.961 5.768 ( 0.623 -0.631 9.200) 9.243 6.978 ( -0.348 1.763 2.892) 3.405 7.077 ( 0.148 -1.487 4.646) 4.880 7.173 ( -0.196 -0.223 21.502) 21.504 7.197 ( 0.064 0.250 -3.663) 3.672 7.674 ( -0.660 -0.394 15.787) 15.806 7.695 ( 0.307 -1.405 11.772) 11.859 8.662 ( -0.503 -1.000 28.566) 28.588 8.893 ( -0.289 0.303 20.309) 20.313 8.905 ( 0.240 -0.139 20.082) 20.084 9.083 ( -0.480 -0.965 -2.472) 2.697 10.155 ( -0.891 1.786 -5.563) 5.911 10.222 ( 1.340 -0.619 -3.850) 4.123 11.099 ( 1.383 1.867 -0.830) 2.467 11.251 ( -2.664 0.242 10.124) 10.471 11.319 ( 1.426 -1.967 18.783) 18.940 11.724 ( -1.295 4.193 25.320) 25.697 11.804 ( 5.515 1.689 19.851) 20.672 11.899 ( -1.751 -2.355 14.136) 14.437 12.728 ( -2.932 -4.197 42.240) 42.549 14.199 ( -0.698 -1.105 -2.383) 2.718 14.456 ( -0.320 2.089 -25.765) 25.852 14.538 ( 1.518 -0.597 -24.355) 24.410 16.468 ( -4.159 -5.758 0.823) 7.151 17.820 ( 0.854 1.026 5.593) 5.750 17.838 ( -0.357 -0.037 6.021) 6.032 18.727 ( -1.197 1.684 -4.982) 5.394 18.785 ( 3.155 -1.224 -5.212) 6.214 18.978 ( -1.682 -2.614 -1.551) 3.474 20.024 ( -1.233 7.377 -6.585) 9.965 20.246 ( 4.211 -0.558 -13.691) 14.335 20.346 ( -0.286 -0.558 -7.112) 7.139 ======================= Grid point 144 (28/49) ======================= q-point: ( 0.33 0.33 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -0.000 -0.000 3.921) 3.921 1.364 ( -2.994 -5.186 -1.054) 6.081 1.364 ( 2.994 5.186 -1.054) 6.081 1.769 ( -0.745 -1.290 5.024) 5.240 1.769 ( 0.745 1.290 5.024) 5.240 2.007 ( 0.000 0.000 3.541) 3.541 2.025 ( -0.345 -0.598 8.185) 8.214 2.025 ( 0.345 0.598 8.185) 8.214 2.225 ( -0.000 -0.000 5.254) 5.254 2.584 ( -0.000 -0.000 8.714) 8.714 2.750 ( -1.354 -2.344 11.360) 11.678 2.750 ( 1.354 2.344 11.360) 11.678 3.559 ( -0.594 -1.028 -25.257) 25.285 3.559 ( 0.594 1.028 -25.257) 25.285 3.938 ( -0.000 -0.000 -38.739) 38.739 4.546 ( -0.165 -0.286 -3.294) 3.310 4.546 ( 0.165 0.286 -3.294) 3.310 4.573 ( -0.000 -0.000 -15.843) 15.843 4.887 ( -0.000 -0.000 49.403) 49.403 4.994 ( -2.074 -3.592 5.682) 7.035 4.994 ( 2.074 3.592 5.682) 7.035 5.748 ( -0.583 -1.011 7.999) 8.084 5.748 ( 0.583 1.011 7.999) 8.084 7.030 ( -1.443 -2.499 3.458) 4.504 7.030 ( 1.443 2.499 3.458) 4.504 7.171 ( -0.000 -0.000 21.965) 21.965 7.199 ( -0.000 -0.000 -5.208) 5.208 7.673 ( -0.239 -0.414 14.621) 14.629 7.673 ( 0.239 0.414 14.621) 14.629 8.651 ( -0.000 -0.000 28.653) 28.653 8.900 ( -0.156 -0.271 20.375) 20.378 8.900 ( 0.156 0.271 20.375) 20.378 9.072 ( -0.000 -0.000 -2.375) 2.375 10.196 ( -0.930 -1.612 -4.583) 4.947 10.196 ( 0.930 1.612 -4.583) 4.947 11.122 ( -0.000 -0.000 -4.869) 4.869 11.275 ( -0.991 -1.716 15.378) 15.506 11.275 ( 0.991 1.716 15.378) 15.506 11.819 ( 0.000 0.000 3.423) 3.423 11.822 ( -1.620 -2.807 29.582) 29.759 11.822 ( 1.620 2.807 29.582) 29.759 12.683 ( -0.000 -0.000 41.586) 41.586 14.187 ( -0.000 -0.000 -2.099) 2.099 14.504 ( -1.180 -2.044 -24.956) 25.067 14.504 ( 1.180 2.044 -24.956) 25.067 16.408 ( -0.000 -0.000 0.675) 0.675 17.834 ( -0.193 -0.335 5.759) 5.772 17.834 ( 0.193 0.335 5.759) 5.772 18.758 ( -0.611 -1.058 -4.702) 4.858 18.758 ( 0.611 1.058 -4.702) 4.858 18.947 ( -0.000 -0.000 -1.353) 1.353 20.175 ( -3.102 -5.373 -10.922) 12.561 20.175 ( 3.102 5.373 -10.922) 12.561 20.337 ( -0.000 -0.000 -6.959) 6.959 ======================= Grid point 172 (29/49) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 0.000 0.000 -1.917) 1.917 0.994 ( 0.000 0.000 -1.917) 1.917 1.564 ( 0.000 0.000 -6.070) 6.070 1.827 ( 0.000 -0.000 1.167) 1.167 1.827 ( 0.000 0.000 1.167) 1.167 1.835 ( 0.000 0.000 -2.925) 2.925 2.317 ( -0.000 0.000 1.601) 1.601 2.317 ( 0.000 0.000 1.601) 1.601 2.576 ( 0.000 -0.000 11.764) 11.764 2.619 ( 0.000 0.000 -1.500) 1.500 2.619 ( -0.000 0.000 -1.500) 1.500 2.848 ( 0.000 -0.000 10.352) 10.352 3.184 ( 0.000 -0.000 -1.736) 1.736 3.184 ( 0.000 0.000 -1.736) 1.736 3.251 ( 0.000 0.000 -33.248) 33.248 4.246 ( 0.000 0.000 -16.045) 16.045 4.480 ( 0.000 0.000 -3.044) 3.044 4.480 ( -0.000 0.000 -3.044) 3.044 4.691 ( 0.000 0.000 -6.975) 6.975 4.691 ( -0.000 0.000 -6.975) 6.975 6.054 ( 0.000 0.000 15.373) 15.373 6.054 ( 0.000 0.000 15.373) 15.373 6.236 ( 0.000 0.000 35.314) 35.314 7.082 ( 0.000 -0.000 0.868) 0.868 7.163 ( -0.000 0.000 1.306) 1.306 7.163 ( -0.000 0.000 1.306) 1.306 7.592 ( 0.000 -0.000 18.393) 18.393 8.001 ( 0.000 0.000 15.085) 15.085 8.001 ( -0.000 0.000 15.085) 15.085 9.048 ( 0.000 0.000 -6.727) 6.727 9.286 ( 0.000 0.000 22.974) 22.974 9.298 ( 0.000 0.000 18.482) 18.482 9.298 ( -0.000 0.000 18.482) 18.482 9.936 ( 0.000 0.000 -11.655) 11.655 9.936 ( 0.000 0.000 -11.655) 11.655 10.918 ( 0.000 0.000 -4.500) 4.500 11.254 ( 0.000 0.000 -9.589) 9.589 11.254 ( -0.000 0.000 -9.589) 9.589 11.695 ( 0.000 -0.000 -9.447) 9.447 12.650 ( -0.000 0.000 44.709) 44.709 12.650 ( 0.000 0.000 44.709) 44.709 13.929 ( 0.000 -0.000 40.964) 40.964 13.994 ( -0.000 0.000 -7.800) 7.800 13.994 ( -0.000 0.000 -7.800) 7.800 14.244 ( 0.000 -0.000 -2.558) 2.558 17.083 ( 0.000 -0.000 -16.880) 16.880 17.821 ( 0.000 0.000 0.850) 0.850 17.821 ( 0.000 0.000 0.850) 0.850 18.560 ( 0.000 0.000 -4.289) 4.289 18.560 ( -0.000 0.000 -4.289) 4.289 19.116 ( 0.000 -0.000 -1.256) 1.256 19.752 ( 0.000 -0.000 -3.703) 3.703 19.752 ( 0.000 0.000 -3.703) 3.703 20.188 ( 0.000 -0.000 -10.989) 10.989 ======================= Grid point 173 (30/49) ======================= q-point: ( 0.17 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -0.564 -0.326 -1.640) 1.765 1.032 ( 3.062 1.768 -2.106) 4.115 1.532 ( -2.552 -1.473 -5.875) 6.573 1.819 ( -0.186 -0.107 -0.540) 0.581 1.825 ( -0.113 -0.065 0.744) 0.756 1.863 ( 1.701 0.982 -2.030) 2.824 2.297 ( -1.602 -0.925 3.525) 3.980 2.305 ( -0.859 -0.496 4.001) 4.122 2.516 ( -2.639 -1.523 10.781) 11.204 2.639 ( 1.486 0.858 -3.836) 4.202 2.679 ( 2.513 1.451 -6.912) 7.496 2.842 ( -0.500 -0.289 10.392) 10.408 3.173 ( -0.900 -0.520 -17.002) 17.034 3.195 ( 0.733 0.423 -2.991) 3.108 3.272 ( 1.840 1.062 -13.038) 13.210 4.247 ( 0.102 0.059 -15.663) 15.663 4.481 ( 0.027 0.016 -3.200) 3.201 4.494 ( 0.785 0.453 -2.611) 2.764 4.720 ( 2.278 1.315 -6.772) 7.265 4.752 ( 5.257 3.035 -6.893) 9.185 6.037 ( -1.403 -0.810 15.659) 15.743 6.047 ( -0.741 -0.428 15.351) 15.374 6.160 ( -5.730 -3.308 34.811) 35.434 7.047 ( -2.125 -1.227 1.357) 2.804 7.160 ( -0.573 -0.331 0.651) 0.928 7.166 ( -0.068 -0.039 0.007) 0.079 7.594 ( 0.181 0.104 18.666) 18.667 8.000 ( -0.102 -0.059 15.634) 15.635 8.014 ( 1.021 0.589 16.487) 16.529 9.037 ( -0.848 -0.490 -6.142) 6.219 9.262 ( -1.679 -0.970 22.705) 22.787 9.299 ( -0.008 -0.004 18.590) 18.590 9.302 ( 0.322 0.186 18.708) 18.712 9.937 ( 0.015 0.009 -11.750) 11.750 9.964 ( 2.096 1.210 -12.045) 12.285 10.930 ( 0.984 0.568 -5.119) 5.244 11.239 ( -1.202 -0.694 -9.023) 9.129 11.267 ( 0.986 0.570 -9.398) 9.467 11.697 ( 0.104 0.060 -9.405) 9.405 12.657 ( 0.569 0.328 44.188) 44.193 12.674 ( 1.869 1.079 42.907) 42.961 13.843 ( -4.312 -2.489 34.982) 35.335 14.006 ( 0.967 0.558 -7.508) 7.591 14.084 ( 4.531 2.616 0.714) 5.280 14.222 ( -1.599 -0.923 -2.445) 3.064 16.888 ( -13.722 -7.922 -11.180) 19.392 17.831 ( 0.775 0.447 0.525) 1.037 17.858 ( 2.063 1.191 -0.184) 2.389 18.578 ( 1.189 0.687 -4.543) 4.746 18.590 ( 2.277 1.315 -5.279) 5.898 19.078 ( -2.960 -1.709 -1.428) 3.704 19.785 ( 2.384 1.376 -3.922) 4.792 19.825 ( 5.433 3.137 -6.311) 8.898 20.179 ( -0.686 -0.396 -11.098) 11.126 ======================= Grid point 174 (31/49) ======================= q-point: ( 0.33 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 139 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -0.631 -0.364 -1.028) 1.260 1.123 ( 4.147 2.394 -2.393) 5.353 1.454 ( -3.702 -2.137 -5.506) 6.971 1.815 ( -0.185 -0.107 0.677) 0.710 1.825 ( 0.113 0.065 -1.185) 1.192 1.906 ( 1.749 1.010 -3.964) 4.449 2.251 ( -2.004 -1.157 7.032) 7.403 2.284 ( -0.751 -0.433 7.858) 7.906 2.472 ( -1.131 -0.653 10.080) 10.165 2.679 ( 1.612 0.931 -8.945) 9.137 2.720 ( 1.132 0.654 -14.003) 14.064 2.827 ( -0.767 -0.443 8.458) 8.504 3.150 ( -0.826 -0.477 -27.120) 27.137 3.205 ( 0.041 0.024 -6.184) 6.184 3.328 ( 2.393 1.381 6.755) 7.298 4.252 ( 0.268 0.154 -14.971) 14.974 4.478 ( -0.268 -0.155 -3.558) 3.572 4.506 ( 0.222 0.128 -2.116) 2.132 4.782 ( 2.481 1.433 -6.279) 6.902 4.917 ( 7.526 4.345 -7.370) 11.395 5.943 ( -7.108 -4.104 30.495) 31.581 6.012 ( -1.402 -0.810 16.362) 16.442 6.068 ( -1.015 -0.586 19.538) 19.573 7.009 ( -0.841 -0.485 1.412) 1.713 7.123 ( -2.201 -1.271 -1.534) 2.968 7.167 ( 0.105 0.060 -0.430) 0.447 7.600 ( 0.239 0.138 19.317) 19.319 7.997 ( -0.057 -0.033 16.572) 16.572 8.042 ( 1.135 0.656 18.858) 18.903 9.016 ( -0.791 -0.457 -4.994) 5.077 9.221 ( -1.488 -0.859 23.074) 23.138 9.298 ( -0.012 -0.007 18.347) 18.347 9.310 ( 0.271 0.157 18.659) 18.661 9.935 ( -0.101 -0.058 -11.894) 11.895 10.016 ( 1.859 1.073 -12.845) 13.023 10.960 ( 1.415 0.817 -6.585) 6.784 11.204 ( -1.523 -0.880 -7.718) 7.916 11.292 ( 0.910 0.525 -8.901) 8.962 11.700 ( 0.130 0.075 -9.429) 9.431 12.672 ( 0.553 0.319 43.167) 43.171 12.725 ( 2.057 1.188 38.830) 38.902 13.755 ( -2.889 -1.668 43.833) 43.960 14.033 ( 1.113 0.643 -6.691) 6.813 14.152 ( -0.167 -0.096 -2.064) 2.073 14.204 ( 1.431 0.826 -2.686) 3.153 16.571 ( -11.059 -6.385 -5.062) 13.736 17.853 ( 0.966 0.558 -0.190) 1.131 17.891 ( 0.674 0.389 -0.207) 0.805 18.600 ( 0.559 0.323 -4.782) 4.825 18.655 ( 2.884 1.665 -5.850) 6.732 18.996 ( -3.478 -2.008 -1.533) 4.299 19.841 ( 1.923 1.110 -4.441) 4.965 19.959 ( 4.955 2.861 -10.348) 11.824 20.161 ( -0.729 -0.421 -11.415) 11.446 ======================= Grid point 175 (32/49) ======================= q-point: (-0.50 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 0.000 0.000 -0.677) 0.677 1.188 ( 0.000 0.000 -2.331) 2.331 1.395 ( 0.000 0.000 -5.506) 5.506 1.812 ( 0.000 0.000 1.077) 1.077 1.827 ( 0.000 0.000 -1.741) 1.741 1.931 ( 0.000 0.000 -5.496) 5.496 2.222 ( 0.000 0.000 8.850) 8.850 2.275 ( 0.000 0.000 9.446) 9.446 2.459 ( 0.000 0.000 9.675) 9.675 2.699 ( 0.000 0.000 -15.631) 15.631 2.736 ( -0.000 -0.000 -11.096) 11.096 2.813 ( 0.000 0.000 6.296) 6.296 3.140 ( 0.000 0.000 -28.639) 28.639 3.204 ( 0.000 0.000 -6.813) 6.813 3.360 ( 0.000 0.000 11.807) 11.807 4.256 ( 0.000 0.000 -14.667) 14.667 4.473 ( 0.000 0.000 -3.703) 3.703 4.508 ( 0.000 0.000 -1.914) 1.914 4.815 ( 0.000 0.000 -6.018) 6.018 5.026 ( 0.000 0.000 -9.208) 9.208 5.834 ( 0.000 0.000 35.805) 35.805 5.994 ( 0.000 0.000 16.079) 16.079 6.059 ( 0.000 0.000 16.444) 16.444 7.004 ( 0.000 0.000 1.499) 1.499 7.088 ( 0.000 0.000 -2.414) 2.414 7.168 ( 0.000 0.000 -0.775) 0.775 7.603 ( 0.000 0.000 19.690) 19.690 7.997 ( 0.000 0.000 16.965) 16.965 8.057 ( 0.000 0.000 19.856) 19.856 9.006 ( 0.000 0.000 -4.428) 4.428 9.202 ( 0.000 0.000 23.232) 23.232 9.298 ( 0.000 0.000 18.208) 18.208 9.313 ( 0.000 0.000 18.646) 18.646 9.934 ( 0.000 0.000 -11.947) 11.947 10.039 ( 0.000 0.000 -13.251) 13.251 10.981 ( 0.000 0.000 -7.573) 7.573 11.182 ( 0.000 0.000 -6.829) 6.829 11.303 ( 0.000 0.000 -8.598) 8.598 11.701 ( 0.000 0.000 -9.496) 9.496 12.679 ( 0.000 0.000 42.666) 42.666 12.752 ( 0.000 0.000 36.446) 36.446 13.718 ( 0.000 0.000 48.505) 48.505 14.049 ( 0.000 0.000 -6.097) 6.097 14.138 ( 0.000 0.000 -2.320) 2.320 14.232 ( 0.000 0.000 -3.856) 3.856 16.432 ( 0.000 0.000 -3.279) 3.279 17.867 ( 0.000 0.000 -0.755) 0.755 17.896 ( 0.000 0.000 0.168) 0.168 18.606 ( 0.000 0.000 -4.598) 4.598 18.698 ( 0.000 0.000 -6.305) 6.305 18.946 ( 0.000 0.000 -1.273) 1.273 19.864 ( 0.000 0.000 -4.742) 4.742 20.023 ( 0.000 0.000 -11.771) 11.771 20.151 ( 0.000 0.000 -11.676) 11.676 ======================= Grid point 180 (33/49) ======================= q-point: ( 0.17 0.17 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -0.556 -0.964 -0.969) 1.476 1.101 ( 2.646 4.582 -2.583) 5.888 1.476 ( -2.215 -3.836 -5.544) 7.097 1.819 ( 0.060 0.105 -1.072) 1.079 1.820 ( -0.127 -0.221 0.668) 0.714 1.895 ( 1.089 1.886 -3.324) 3.974 2.267 ( -1.038 -1.799 6.278) 6.612 2.287 ( -0.642 -1.112 6.771) 6.891 2.479 ( -0.916 -1.586 10.599) 10.756 2.670 ( 1.168 2.023 -6.478) 6.887 2.709 ( 0.664 1.151 -14.445) 14.506 2.831 ( -0.412 -0.713 9.319) 9.356 3.153 ( -0.685 -1.186 -29.221) 29.253 3.216 ( 0.762 1.319 0.246) 1.543 3.302 ( 0.970 1.681 1.001) 2.184 4.251 ( 0.160 0.278 -15.124) 15.128 4.481 ( -0.060 -0.104 -3.285) 3.287 4.501 ( 0.024 0.042 -2.428) 2.428 4.779 ( 2.306 3.994 -6.619) 8.067 4.858 ( 3.885 6.729 -6.749) 10.291 5.983 ( -3.047 -5.278 24.683) 25.425 6.039 ( -0.365 -0.632 14.572) 14.590 6.062 ( -2.399 -4.156 26.710) 27.137 7.019 ( -0.592 -1.025 1.358) 1.801 7.149 ( -0.601 -1.040 0.483) 1.295 7.150 ( -0.742 -1.285 -1.866) 2.384 7.598 ( 0.151 0.262 19.141) 19.144 8.001 ( 0.116 0.201 16.637) 16.639 8.031 ( 0.542 0.939 18.108) 18.140 9.021 ( -0.518 -0.898 -5.304) 5.405 9.231 ( -0.994 -1.722 23.041) 23.127 9.301 ( 0.023 0.039 18.787) 18.787 9.305 ( 0.115 0.199 18.256) 18.258 9.944 ( 0.323 0.559 -11.994) 12.012 9.996 ( 0.909 1.574 -12.521) 12.653 10.951 ( 0.819 1.419 -6.153) 6.368 11.221 ( -0.546 -0.946 -8.144) 8.217 11.280 ( 0.295 0.510 -9.008) 9.027 11.698 ( 0.054 0.093 -9.380) 9.380 12.674 ( 0.630 1.091 43.004) 43.023 12.706 ( 1.089 1.887 40.348) 40.406 13.772 ( -2.096 -3.630 41.335) 41.548 14.032 ( 1.062 1.840 -6.893) 7.213 14.151 ( 1.713 2.968 -1.526) 3.751 14.191 ( -1.067 -1.848 -2.318) 3.150 16.646 ( -7.554 -13.084 -6.274) 16.359 17.847 ( 0.606 1.050 0.054) 1.213 17.885 ( 0.613 1.061 -0.351) 1.274 18.615 ( 1.252 2.168 -4.648) 5.279 18.616 ( 0.778 1.347 -5.718) 5.926 19.018 ( -2.167 -3.754 -1.547) 4.602 19.842 ( 2.027 3.511 -4.777) 6.265 19.914 ( 2.808 4.863 -9.097) 10.691 20.166 ( -0.486 -0.842 -11.330) 11.372 ======================= Grid point 181 (34/49) ======================= q-point: ( 0.33 0.17 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -0.052 -0.985 -0.122) 0.994 1.198 ( 1.961 4.642 -3.128) 5.931 1.391 ( -1.969 -3.918 -5.185) 6.791 1.815 ( -0.243 0.129 0.436) 0.516 1.823 ( 0.236 -0.174 -1.284) 1.317 1.929 ( 0.682 0.932 -5.066) 5.196 2.234 ( -1.091 -0.188 8.749) 8.818 2.268 ( -0.012 -1.101 9.138) 9.204 2.458 ( -0.248 -0.568 10.538) 10.556 2.706 ( 0.204 1.545 -13.926) 14.013 2.728 ( 0.894 0.140 -15.574) 15.600 2.814 ( -0.485 -0.734 8.293) 8.339 3.134 ( -0.149 -0.842 -34.068) 34.078 3.234 ( -1.053 2.465 0.941) 2.841 3.333 ( 1.746 -1.056 9.552) 9.767 4.257 ( 0.113 0.296 -14.648) 14.651 4.476 ( -0.306 0.055 -3.388) 3.403 4.499 ( 0.315 -0.709 -2.262) 2.392 4.851 ( -0.260 5.007 -6.427) 8.151 4.986 ( 4.226 1.419 -8.046) 9.199 5.855 ( -3.474 -3.457 36.023) 36.355 6.005 ( -1.311 -0.059 15.895) 15.949 6.039 ( 0.898 -1.801 15.741) 15.870 7.017 ( -0.033 1.528 1.100) 1.883 7.100 ( -2.150 -0.934 -1.841) 2.980 7.142 ( 1.178 -2.371 -1.190) 2.903 7.603 ( 0.089 0.170 19.682) 19.683 8.006 ( -0.279 0.851 17.612) 17.635 8.046 ( 0.698 -0.367 19.446) 19.462 9.007 ( -0.274 -0.352 -4.517) 4.539 9.203 ( -0.498 -0.734 23.413) 23.430 9.300 ( -0.136 0.167 18.332) 18.333 9.309 ( 0.261 -0.191 18.402) 18.405 9.953 ( -0.681 1.626 -12.227) 12.354 10.021 ( 1.211 -0.675 -13.021) 13.094 10.978 ( 0.608 0.713 -7.363) 7.423 11.205 ( -1.206 1.165 -7.223) 7.415 11.286 ( 0.829 -1.230 -8.433) 8.562 11.700 ( 0.078 -0.043 -9.398) 9.398 12.692 ( -0.253 1.557 41.584) 41.614 12.739 ( 1.149 0.071 37.587) 37.605 13.715 ( -0.828 -1.815 48.060) 48.101 14.071 ( 0.063 2.982 -5.880) 6.593 14.147 ( -1.520 -0.311 -2.366) 2.829 14.200 ( 2.153 -1.557 -3.672) 4.533 16.441 ( -3.573 -5.209 -3.480) 7.212 17.868 ( 0.437 0.882 -0.481) 1.096 17.895 ( 0.017 -0.106 -0.157) 0.190 18.623 ( -0.856 1.659 -4.806) 5.156 18.671 ( 2.431 -0.146 -5.503) 6.018 18.947 ( -1.438 -2.359 -1.381) 3.088 19.898 ( -0.582 3.962 -6.010) 7.222 19.997 ( 2.701 0.513 -10.770) 11.115 20.149 ( -0.316 -0.747 -11.693) 11.721 ======================= Grid point 187 (35/49) ======================= q-point: ( 0.33 0.33 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -0.000 -0.000 0.586) 0.586 1.299 ( -2.465 -4.269 -4.349) 6.574 1.299 ( 2.465 4.269 -4.349) 6.574 1.819 ( -0.113 -0.195 -0.580) 0.622 1.819 ( 0.113 0.195 -0.580) 0.622 1.939 ( -0.000 -0.000 -5.394) 5.394 2.244 ( -0.515 -0.892 9.567) 9.622 2.244 ( 0.515 0.892 9.567) 9.622 2.452 ( -0.000 -0.000 11.257) 11.257 2.728 ( -0.136 -0.236 -18.507) 18.509 2.728 ( 0.136 0.236 -18.507) 18.509 2.803 ( -0.000 -0.000 12.266) 12.266 3.124 ( -0.000 -0.000 -37.543) 37.543 3.291 ( -1.374 -2.381 7.667) 8.145 3.291 ( 1.374 2.381 7.667) 8.145 4.261 ( -0.000 -0.000 -14.497) 14.497 4.483 ( -0.325 -0.563 -2.820) 2.893 4.483 ( 0.325 0.563 -2.820) 2.893 4.955 ( -2.069 -3.584 -7.437) 8.511 4.955 ( 2.069 3.584 -7.437) 8.511 5.820 ( -0.000 -0.000 38.856) 38.856 6.010 ( -0.395 -0.684 14.742) 14.764 6.010 ( 0.395 0.684 14.742) 14.764 7.068 ( -1.445 -2.503 0.578) 2.947 7.068 ( 1.445 2.503 0.578) 2.947 7.103 ( -0.000 -0.000 -3.886) 3.886 7.605 ( -0.000 -0.000 19.867) 19.867 8.028 ( -0.598 -1.036 18.977) 19.014 8.028 ( 0.598 1.036 18.977) 19.014 9.003 ( -0.000 -0.000 -4.339) 4.339 9.195 ( -0.000 -0.000 23.678) 23.678 9.304 ( -0.117 -0.203 18.270) 18.271 9.304 ( 0.117 0.203 18.270) 18.271 9.992 ( -0.963 -1.668 -12.773) 12.917 9.992 ( 0.963 1.668 -12.773) 12.917 10.985 ( -0.000 -0.000 -7.614) 7.614 11.246 ( -1.192 -2.065 -7.652) 8.015 11.246 ( 1.192 2.065 -7.652) 8.015 11.699 ( -0.000 -0.000 -9.338) 9.338 12.725 ( -0.684 -1.185 38.851) 38.876 12.725 ( 0.684 1.185 38.851) 38.876 13.694 ( -0.000 -0.000 50.119) 50.119 14.143 ( -1.666 -2.885 -5.003) 6.010 14.143 ( 1.666 2.885 -5.003) 6.010 14.143 ( -0.000 -0.000 -2.010) 2.010 16.385 ( -0.000 -0.000 -3.031) 3.031 17.886 ( -0.368 -0.637 -0.391) 0.833 17.886 ( 0.368 0.637 -0.391) 0.833 18.655 ( -0.635 -1.100 -4.939) 5.100 18.655 ( 0.635 1.100 -4.939) 5.100 18.919 ( -0.000 -0.000 -1.253) 1.253 19.974 ( -1.397 -2.420 -8.881) 9.310 19.974 ( 1.397 2.420 -8.881) 9.310 20.139 ( -0.000 -0.000 -11.887) 11.887 ======================= Grid point 215 (36/49) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 0.000 0.000 -2.631) 2.631 0.942 ( 0.000 0.000 -2.631) 2.631 1.450 ( 0.000 0.000 -4.640) 4.640 1.757 ( 0.000 -0.000 -5.011) 5.011 1.796 ( -0.000 0.000 -5.121) 5.121 1.796 ( 0.000 0.000 -5.121) 5.121 2.037 ( 0.000 -0.000 -18.650) 18.650 2.037 ( 0.000 -0.000 -18.650) 18.650 2.511 ( 0.000 0.000 -19.234) 19.234 2.679 ( 0.000 0.000 5.684) 5.684 2.679 ( -0.000 0.000 5.684) 5.684 2.916 ( 0.000 -0.000 3.395) 3.395 3.076 ( 0.000 -0.000 11.503) 11.503 3.413 ( 0.000 -0.000 17.209) 17.209 3.413 ( 0.000 0.000 17.209) 17.209 3.928 ( 0.000 -0.000 -14.684) 14.684 4.375 ( 0.000 0.000 -8.000) 8.000 4.375 ( -0.000 0.000 -8.000) 8.000 4.553 ( -0.000 0.000 -5.090) 5.090 4.553 ( -0.000 0.000 -5.090) 5.090 6.339 ( 0.000 0.000 11.373) 11.373 6.339 ( -0.000 0.000 11.373) 11.373 6.765 ( 0.000 -0.000 14.821) 14.821 7.149 ( 0.000 -0.000 6.619) 6.619 7.160 ( -0.000 0.000 -0.934) 0.934 7.160 ( 0.000 0.000 -0.934) 0.934 7.946 ( 0.000 -0.000 15.520) 15.520 8.341 ( 0.000 0.000 16.920) 16.920 8.341 ( -0.000 0.000 16.920) 16.920 8.891 ( 0.000 -0.000 -8.314) 8.314 9.584 ( 0.000 0.000 -0.208) 0.208 9.584 ( 0.000 0.000 -0.208) 0.208 9.698 ( 0.000 0.000 16.448) 16.448 9.735 ( 0.000 0.000 1.527) 1.527 9.735 ( 0.000 -0.000 1.527) 1.527 10.826 ( 0.000 0.000 -4.108) 4.108 11.053 ( -0.000 0.000 -9.312) 9.312 11.053 ( -0.000 0.000 -9.312) 9.312 11.509 ( 0.000 0.000 -8.131) 8.131 13.020 ( 0.000 -0.000 -3.486) 3.486 13.020 ( 0.000 0.000 -3.486) 3.486 14.200 ( 0.000 0.000 -1.676) 1.676 14.333 ( 0.000 0.000 33.450) 33.450 14.333 ( 0.000 0.000 33.450) 33.450 14.783 ( 0.000 0.000 40.246) 40.246 16.725 ( 0.000 -0.000 -18.166) 18.166 17.794 ( 0.000 0.000 -3.057) 3.057 17.794 ( -0.000 0.000 -3.057) 3.057 18.480 ( -0.000 0.000 -3.225) 3.225 18.480 ( -0.000 0.000 -3.225) 3.225 19.096 ( -0.000 0.000 -0.703) 0.703 19.657 ( -0.000 0.000 -5.007) 5.007 19.657 ( -0.000 0.000 -5.007) 5.007 19.946 ( 0.000 0.000 -11.403) 11.403 ======================= Grid point 216 (37/49) ======================= q-point: ( 0.17 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -0.176 -0.102 -2.487) 2.495 0.978 ( 2.855 1.648 -2.768) 4.305 1.418 ( -2.565 -1.481 -4.919) 5.742 1.725 ( -2.031 -1.173 -10.129) 10.397 1.786 ( -0.699 -0.404 -6.064) 6.118 1.806 ( 0.370 0.214 -3.821) 3.845 2.046 ( 0.678 0.391 -16.666) 16.685 2.059 ( 1.655 0.956 -17.952) 18.054 2.479 ( -2.460 -1.420 -20.646) 20.841 2.665 ( -1.010 -0.583 6.234) 6.342 2.671 ( -0.619 -0.357 6.085) 6.127 2.859 ( -3.674 -2.121 4.475) 6.166 3.077 ( 0.021 0.012 12.003) 12.003 3.426 ( 0.953 0.550 17.261) 17.296 3.493 ( 5.628 3.249 16.615) 17.841 3.935 ( 0.579 0.334 -14.480) 14.496 4.379 ( 0.177 0.102 -7.586) 7.589 4.412 ( 2.279 1.316 -6.475) 6.989 4.577 ( 1.983 1.145 -5.703) 6.146 4.592 ( 3.722 2.149 -6.822) 8.063 6.325 ( -1.046 -0.604 11.436) 11.500 6.327 ( -0.861 -0.497 11.220) 11.264 6.704 ( -4.834 -2.791 16.432) 17.355 7.097 ( -2.887 -1.667 3.588) 4.897 7.153 ( -1.214 -0.701 -0.121) 1.408 7.155 ( -0.741 -0.428 -0.327) 0.916 7.953 ( 0.573 0.331 15.694) 15.707 8.349 ( 0.607 0.351 17.298) 17.312 8.375 ( 2.535 1.464 17.631) 17.872 8.891 ( -0.019 -0.011 -7.848) 7.848 9.585 ( 0.042 0.024 -0.313) 0.316 9.593 ( 0.617 0.356 2.796) 2.886 9.686 ( -0.888 -0.513 16.409) 16.441 9.732 ( -0.266 -0.154 1.244) 1.281 9.736 ( 0.122 0.071 -1.987) 1.992 10.825 ( -0.102 -0.059 -4.750) 4.752 11.047 ( -0.449 -0.259 -8.918) 8.934 11.068 ( 1.199 0.692 -9.213) 9.317 11.509 ( 0.064 0.037 -8.126) 8.126 13.024 ( 0.315 0.182 -3.368) 3.388 13.032 ( 0.918 0.530 -3.041) 3.221 14.179 ( -1.606 -0.927 -1.517) 2.396 14.347 ( 0.985 0.568 33.231) 33.250 14.373 ( 3.258 1.881 33.176) 33.388 14.769 ( -1.207 -0.697 40.042) 40.066 16.618 ( -8.093 -4.673 -15.082) 17.743 17.798 ( 0.284 0.164 -3.322) 3.338 17.816 ( 1.470 0.849 -3.492) 3.883 18.493 ( 0.928 0.536 -3.379) 3.545 18.500 ( 1.684 0.973 -3.469) 3.977 19.054 ( -3.200 -1.848 -0.904) 3.804 19.688 ( 2.142 1.237 -5.476) 6.009 19.692 ( 2.692 1.554 -5.816) 6.595 19.935 ( -0.875 -0.505 -11.491) 11.535 ======================= Grid point 217 (38/49) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 139 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -0.224 -0.129 -2.243) 2.258 1.065 ( 4.112 2.374 -2.938) 5.583 1.340 ( -3.766 -2.174 -5.398) 6.932 1.680 ( -1.501 -0.866 -16.125) 16.218 1.770 ( -0.559 -0.323 -8.779) 8.802 1.809 ( -0.021 -0.012 -3.506) 3.507 2.062 ( 0.584 0.337 -13.385) 13.402 2.099 ( 1.437 0.830 -17.179) 17.259 2.415 ( -2.395 -1.383 -22.686) 22.854 2.641 ( -0.853 -0.493 6.998) 7.067 2.652 ( -0.917 -0.529 7.832) 7.903 2.788 ( -1.944 -1.122 3.911) 4.509 3.075 ( -0.218 -0.126 13.144) 13.146 3.447 ( 0.665 0.384 17.516) 17.533 3.622 ( 4.429 2.557 16.451) 17.228 3.952 ( 0.703 0.406 -14.085) 14.108 4.379 ( -0.215 -0.124 -6.928) 6.932 4.451 ( 0.991 0.572 -3.867) 4.032 4.633 ( 2.333 1.347 -6.733) 7.252 4.716 ( 5.608 3.238 -10.283) 12.152 6.296 ( -1.234 -0.713 11.449) 11.538 6.304 ( -0.924 -0.534 11.402) 11.452 6.572 ( -5.290 -3.054 19.309) 20.252 7.040 ( -1.593 -0.920 1.912) 2.654 7.099 ( -2.646 -1.528 -0.014) 3.056 7.145 ( -0.302 -0.174 -1.348) 1.392 7.969 ( 0.673 0.388 16.042) 16.061 8.365 ( 0.561 0.324 18.039) 18.050 8.439 ( 2.345 1.354 18.866) 19.060 8.891 ( 0.022 0.013 -6.929) 6.929 9.585 ( -0.048 -0.028 1.435) 1.436 9.609 ( 0.749 0.432 8.370) 8.414 9.661 ( -1.201 -0.694 14.064) 14.132 9.724 ( -0.278 -0.160 1.923) 1.950 9.740 ( 0.191 0.110 -9.502) 9.505 10.823 ( 0.026 0.015 -6.244) 6.244 11.034 ( -0.536 -0.310 -7.987) 8.011 11.100 ( 1.219 0.704 -8.960) 9.070 11.511 ( 0.076 0.044 -8.094) 8.095 13.032 ( 0.322 0.186 -3.127) 3.149 13.055 ( 0.887 0.512 -2.218) 2.443 14.137 ( -1.599 -0.923 -1.342) 2.282 14.371 ( 0.902 0.521 33.015) 33.032 14.473 ( 4.686 2.706 32.146) 32.598 14.727 ( -2.227 -1.285 40.227) 40.309 16.413 ( -7.717 -4.455 -10.376) 13.677 17.806 ( 0.345 0.199 -3.916) 3.936 17.846 ( 0.885 0.511 -3.653) 3.793 18.515 ( 0.784 0.453 -3.291) 3.413 18.551 ( 2.290 1.322 -4.076) 4.859 18.970 ( -3.363 -1.942 -1.005) 4.012 19.736 ( 1.608 0.928 -5.669) 5.965 19.764 ( 2.877 1.661 -8.081) 8.737 19.911 ( -1.029 -0.594 -11.692) 11.753 ======================= Grid point 218 (39/49) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 0.000 0.000 -2.149) 2.149 1.133 ( 0.000 0.000 -2.587) 2.587 1.276 ( 0.000 0.000 -6.002) 6.002 1.662 ( 0.000 0.000 -18.265) 18.265 1.763 ( 0.000 0.000 -10.773) 10.773 1.808 ( 0.000 0.000 -3.311) 3.311 2.070 ( 0.000 0.000 -11.773) 11.773 2.117 ( 0.000 0.000 -17.128) 17.128 2.385 ( 0.000 0.000 -23.353) 23.353 2.630 ( 0.000 0.000 7.270) 7.270 2.638 ( 0.000 0.000 9.188) 9.188 2.767 ( 0.000 0.000 2.623) 2.623 3.071 ( -0.000 -0.000 13.871) 13.871 3.455 ( 0.000 0.000 17.676) 17.676 3.677 ( 0.000 0.000 16.463) 16.463 3.961 ( 0.000 0.000 -13.878) 13.878 4.375 ( 0.000 0.000 -6.665) 6.665 4.463 ( 0.000 0.000 -3.063) 3.063 4.665 ( 0.000 0.000 -7.150) 7.150 4.794 ( 0.000 0.000 -11.876) 11.876 6.279 ( 0.000 0.000 11.650) 11.650 6.292 ( -0.000 -0.000 11.847) 11.847 6.502 ( 0.000 0.000 20.409) 20.409 7.026 ( 0.000 0.000 0.674) 0.674 7.058 ( 0.000 0.000 0.317) 0.317 7.141 ( 0.000 0.000 -1.500) 1.500 7.978 ( 0.000 0.000 16.216) 16.216 8.372 ( 0.000 0.000 18.405) 18.405 8.469 ( 0.000 0.000 19.411) 19.411 8.891 ( 0.000 0.000 -6.471) 6.471 9.584 ( 0.000 0.000 4.168) 4.168 9.631 ( -0.000 -0.000 12.388) 12.388 9.632 ( 0.000 0.000 8.929) 8.929 9.721 ( 0.000 0.000 3.688) 3.688 9.743 ( 0.000 0.000 -13.807) 13.807 10.824 ( 0.000 0.000 -7.128) 7.128 11.027 ( 0.000 0.000 -7.414) 7.414 11.116 ( 0.000 0.000 -8.808) 8.808 11.512 ( -0.000 -0.000 -8.071) 8.071 13.036 ( 0.000 0.000 -3.003) 3.003 13.067 ( 0.000 0.000 -1.841) 1.841 14.116 ( 0.000 0.000 -1.286) 1.286 14.383 ( 0.000 0.000 32.957) 32.957 14.548 ( -0.000 -0.000 29.728) 29.728 14.686 ( 0.000 0.000 42.335) 42.335 16.313 ( 0.000 0.000 -8.556) 8.556 17.810 ( 0.000 0.000 -4.266) 4.266 17.856 ( 0.000 0.000 -3.528) 3.528 18.525 ( 0.000 0.000 -3.131) 3.131 18.584 ( 0.000 0.000 -4.503) 4.503 18.924 ( 0.000 0.000 -0.851) 0.851 19.755 ( 0.000 0.000 -5.695) 5.695 19.804 ( 0.000 0.000 -9.251) 9.251 19.896 ( 0.000 0.000 -11.761) 11.761 ======================= Grid point 223 (40/49) ======================= q-point: ( 0.17 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -0.084 -0.145 -2.061) 2.068 1.038 ( 2.305 3.993 -3.207) 5.616 1.363 ( -2.160 -3.741 -5.249) 6.798 1.695 ( -0.810 -1.403 -14.609) 14.699 1.767 ( -0.719 -1.246 -7.422) 7.560 1.814 ( 0.219 0.379 -4.114) 4.137 2.061 ( 0.522 0.905 -14.474) 14.511 2.086 ( 0.849 1.470 -17.108) 17.192 2.431 ( -1.620 -2.806 -22.557) 22.788 2.646 ( -0.568 -0.984 7.233) 7.321 2.660 ( -0.373 -0.646 6.546) 6.588 2.794 ( -2.020 -3.499 4.986) 6.417 3.076 ( -0.054 -0.094 12.925) 12.925 3.463 ( 1.373 2.378 17.085) 17.304 3.575 ( 2.338 4.050 16.583) 17.230 3.947 ( 0.458 0.794 -14.192) 14.221 4.387 ( 0.197 0.341 -6.720) 6.731 4.435 ( 0.402 0.696 -4.818) 4.884 4.625 ( 1.914 3.315 -6.876) 7.870 4.677 ( 3.167 5.485 -8.987) 10.995 6.305 ( -0.698 -1.209 11.792) 11.874 6.310 ( -0.581 -1.007 10.852) 10.915 6.606 ( -3.450 -5.976 18.723) 19.954 7.055 ( -1.125 -1.948 2.557) 3.405 7.122 ( -1.297 -2.246 -0.305) 2.611 7.136 ( -0.710 -1.230 -1.153) 1.830 7.965 ( 0.434 0.753 15.957) 15.981 8.367 ( 0.687 1.190 17.908) 17.961 8.417 ( 1.292 2.239 18.535) 18.715 8.891 ( 0.008 0.013 -7.170) 7.170 9.590 ( 0.233 0.403 -0.248) 0.528 9.601 ( 0.227 0.394 7.939) 7.952 9.669 ( -0.627 -1.086 15.672) 15.722 9.729 ( -0.148 -0.257 0.670) 0.732 9.734 ( -0.051 -0.089 -7.274) 7.275 10.823 ( -0.007 -0.012 -5.830) 5.830 11.044 ( -0.044 -0.076 -8.316) 8.316 11.086 ( 0.534 0.926 -8.980) 9.043 11.511 ( 0.043 0.074 -8.095) 8.096 13.032 ( 0.306 0.531 -3.129) 3.189 13.048 ( 0.506 0.877 -2.475) 2.674 14.147 ( -1.060 -1.836 -1.375) 2.527 14.377 ( 1.178 2.040 32.705) 32.790 14.432 ( 2.119 3.671 32.898) 33.170 14.741 ( -1.170 -2.026 40.024) 40.092 16.464 ( -5.105 -8.842 -11.447) 15.339 17.805 ( 0.312 0.541 -3.669) 3.722 17.838 ( 0.566 0.980 -3.763) 3.929 18.518 ( 0.823 1.425 -3.641) 3.995 18.527 ( 1.085 1.879 -3.550) 4.161 18.991 ( -2.193 -3.798 -1.036) 4.506 19.735 ( 1.507 2.610 -5.220) 6.027 19.736 ( 1.590 2.754 -7.917) 8.532 19.917 ( -0.685 -1.186 -11.673) 11.753 ======================= Grid point 224 (41/49) ======================= q-point: ( 0.33 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -0.158 0.079 -1.568) 1.578 1.126 ( 2.471 3.452 -3.703) 5.634 1.279 ( -2.255 -3.566 -5.580) 6.995 1.677 ( -0.803 0.670 -16.712) 16.745 1.745 ( 0.263 -1.832 -9.958) 10.128 1.819 ( -0.234 0.630 -4.822) 4.869 2.076 ( -0.026 0.986 -12.814) 12.852 2.109 ( 0.676 -0.008 -16.361) 16.374 2.384 ( -0.775 -1.459 -24.485) 24.541 2.634 ( -0.112 0.032 8.015) 8.016 2.644 ( -0.835 -0.242 8.004) 8.051 2.742 ( 0.172 -2.850 4.348) 5.202 3.075 ( -0.126 0.219 13.800) 13.802 3.498 ( -1.342 4.048 17.157) 17.679 3.639 ( 2.713 -1.069 16.581) 16.835 3.962 ( 0.249 0.516 -13.931) 13.943 4.388 ( -0.693 0.933 -6.001) 6.113 4.444 ( 0.942 -1.163 -3.777) 4.063 4.688 ( 0.226 3.759 -7.941) 8.788 4.774 ( 2.580 1.561 -10.830) 11.242 6.285 ( -0.514 -0.155 11.611) 11.623 6.292 ( -0.380 -0.513 11.247) 11.265 6.501 ( -1.837 -3.263 21.020) 21.351 7.034 ( -0.164 0.526 0.938) 1.088 7.069 ( -2.062 -1.176 -0.394) 2.406 7.119 ( 0.807 -2.256 -1.183) 2.672 7.978 ( 0.238 0.430 16.225) 16.233 8.388 ( -0.317 1.852 18.573) 18.668 8.453 ( 1.245 -0.210 19.280) 19.321 8.891 ( 0.014 0.022 -6.520) 6.520 9.595 ( -0.513 0.927 4.568) 4.690 9.616 ( 1.181 0.263 9.857) 9.931 9.643 ( -1.014 -1.009 12.618) 12.699 9.722 ( -0.235 -0.062 -0.181) 0.303 9.735 ( 0.363 -0.563 -11.475) 11.494 10.824 ( 0.034 0.037 -7.063) 7.063 11.043 ( -0.679 1.159 -7.699) 7.816 11.101 ( 0.870 -0.666 -8.638) 8.707 11.512 ( 0.034 0.020 -8.037) 8.037 13.041 ( -0.039 0.673 -2.821) 2.901 13.062 ( 0.435 0.032 -2.024) 2.070 14.117 ( -0.538 -0.884 -1.363) 1.712 14.410 ( -0.735 3.171 32.439) 32.602 14.511 ( 3.433 0.490 31.186) 31.378 14.692 ( -1.461 -1.913 41.522) 41.592 16.318 ( -2.630 -4.005 -8.698) 9.931 17.816 ( 0.001 0.815 -4.075) 4.156 17.849 ( 0.362 -0.276 -3.732) 3.760 18.537 ( -0.332 1.504 -3.351) 3.688 18.569 ( 1.557 0.380 -4.045) 4.351 18.923 ( -1.231 -2.225 -0.933) 2.708 19.770 ( -0.183 2.095 -6.330) 6.670 19.794 ( 1.687 1.140 -8.469) 8.710 19.892 ( -0.453 -1.190 -11.963) 12.030 ======================= Grid point 230 (42/49) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -0.000 -0.000 -0.926) 0.926 1.202 ( -1.944 -3.367 -5.072) 6.391 1.202 ( 1.944 3.367 -5.072) 6.391 1.705 ( -0.941 -1.629 -13.360) 13.492 1.705 ( 0.941 1.629 -13.360) 13.492 1.826 ( -0.000 -0.000 -5.715) 5.715 2.098 ( -0.481 -0.833 -14.330) 14.362 2.098 ( 0.481 0.833 -14.330) 14.362 2.367 ( -0.000 -0.000 -26.127) 26.127 2.640 ( -0.134 -0.232 8.440) 8.444 2.640 ( 0.134 0.232 8.440) 8.444 2.704 ( -0.000 -0.000 4.993) 4.993 3.079 ( 0.000 0.000 14.018) 14.018 3.585 ( -1.946 -3.371 16.777) 17.222 3.585 ( 1.946 3.371 16.777) 17.222 3.968 ( -0.000 -0.000 -13.903) 13.903 4.414 ( -0.765 -1.325 -4.651) 4.897 4.414 ( 0.765 1.325 -4.651) 4.897 4.762 ( -1.336 -2.314 -9.767) 10.126 4.762 ( 1.336 2.314 -9.767) 10.126 6.287 ( -0.019 -0.034 11.095) 11.095 6.287 ( 0.019 0.034 11.095) 11.095 6.463 ( -0.000 -0.000 22.593) 22.593 7.051 ( -0.000 -0.000 -0.707) 0.707 7.069 ( -1.016 -1.760 -0.290) 2.053 7.069 ( 1.016 1.760 -0.290) 2.053 7.983 ( -0.000 -0.000 16.324) 16.324 8.430 ( -0.932 -1.615 19.166) 19.256 8.430 ( 0.932 1.615 19.166) 19.256 8.891 ( -0.000 -0.000 -6.350) 6.350 9.618 ( -0.000 -0.000 16.798) 16.798 9.620 ( -0.428 -0.741 6.207) 6.266 9.620 ( 0.428 0.741 6.207) 6.266 9.724 ( -0.163 -0.283 -7.128) 7.135 9.724 ( 0.163 0.283 -7.128) 7.135 10.825 ( -0.000 -0.000 -7.448) 7.448 11.075 ( -0.848 -1.470 -8.046) 8.223 11.075 ( 0.848 1.470 -8.046) 8.223 11.512 ( -0.000 -0.000 -7.983) 7.983 13.056 ( -0.298 -0.516 -2.302) 2.377 13.056 ( 0.298 0.516 -2.302) 2.377 14.107 ( -0.000 -0.000 -1.449) 1.449 14.482 ( -1.553 -2.690 31.146) 31.301 14.482 ( 1.553 2.690 31.146) 31.301 14.668 ( -0.000 -0.000 42.887) 42.887 16.274 ( -0.000 -0.000 -8.070) 8.070 17.836 ( -0.477 -0.826 -3.958) 4.071 17.836 ( 0.477 0.826 -3.958) 4.071 18.564 ( -0.446 -0.772 -3.648) 3.755 18.564 ( 0.446 0.772 -3.648) 3.755 18.897 ( -0.000 -0.000 -0.877) 0.877 19.803 ( -0.299 -0.518 -7.399) 7.423 19.803 ( 0.299 0.518 -7.399) 7.423 19.874 ( -0.000 -0.000 -12.637) 12.637 ======================= Grid point 258 (43/49) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 0.000 0.000 -1.213) 1.213 0.900 ( 0.000 0.000 -1.213) 1.213 1.382 ( 0.000 0.000 -1.772) 1.772 1.569 ( -0.000 0.000 -9.930) 9.930 1.569 ( -0.000 0.000 -9.930) 9.930 1.639 ( 0.000 0.000 -4.680) 4.680 1.861 ( -0.000 0.000 -1.794) 1.794 1.861 ( -0.000 0.000 -1.794) 1.794 2.218 ( 0.000 0.000 -6.815) 6.815 2.766 ( -0.000 0.000 2.291) 2.291 2.766 ( 0.000 0.000 2.291) 2.291 3.001 ( 0.000 0.000 2.539) 2.539 3.313 ( 0.000 -0.000 10.521) 10.521 3.648 ( -0.000 -0.000 -11.550) 11.550 3.769 ( -0.000 0.000 15.476) 15.476 3.769 ( 0.000 0.000 15.476) 15.476 4.151 ( 0.000 0.000 -12.212) 12.212 4.151 ( 0.000 0.000 -12.212) 12.212 4.494 ( 0.000 0.000 -1.156) 1.156 4.494 ( 0.000 0.000 -1.156) 1.156 6.503 ( -0.000 0.000 4.151) 4.151 6.503 ( -0.000 0.000 4.151) 4.151 6.906 ( 0.000 -0.000 1.946) 1.946 7.142 ( -0.000 0.000 -0.555) 0.555 7.142 ( -0.000 0.000 -0.555) 0.555 7.303 ( 0.000 -0.000 5.168) 5.168 8.210 ( -0.000 0.000 8.625) 8.625 8.649 ( 0.000 -0.000 10.526) 10.526 8.649 ( 0.000 0.000 10.526) 10.526 8.727 ( 0.000 0.000 -6.186) 6.186 9.384 ( -0.000 0.000 -8.953) 8.953 9.384 ( -0.000 0.000 -8.953) 8.953 9.911 ( 0.000 0.000 6.281) 6.281 9.911 ( -0.000 0.000 6.281) 6.281 9.942 ( 0.000 0.000 6.442) 6.442 10.761 ( -0.000 0.000 -1.855) 1.855 10.898 ( -0.000 0.000 -4.621) 4.621 10.898 ( 0.000 0.000 -4.621) 4.621 11.382 ( 0.000 -0.000 -3.469) 3.469 12.901 ( 0.000 0.000 -4.125) 4.125 12.901 ( -0.000 0.000 -4.125) 4.125 14.176 ( 0.000 0.000 -0.579) 0.579 14.910 ( 0.000 0.000 16.530) 16.530 14.910 ( 0.000 0.000 16.530) 16.530 15.521 ( -0.000 -0.000 27.882) 27.882 16.327 ( 0.000 0.000 -18.705) 18.705 17.724 ( 0.000 0.000 -2.581) 2.581 17.724 ( -0.000 0.000 -2.581) 2.581 18.434 ( -0.000 0.000 -1.142) 1.142 18.434 ( -0.000 0.000 -1.142) 1.142 19.086 ( 0.000 0.000 -0.219) 0.219 19.573 ( -0.000 0.000 -2.481) 2.481 19.573 ( -0.000 0.000 -2.481) 2.481 19.764 ( 0.000 0.000 -5.082) 5.082 ======================= Grid point 259 (44/49) ======================= q-point: ( 0.17 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -0.267 -0.154 -1.360) 1.394 0.931 ( 2.548 1.471 -1.426) 3.270 1.334 ( -3.670 -2.119 -2.977) 5.179 1.432 ( -7.117 -4.109 -11.139) 13.843 1.559 ( -1.186 -0.685 -9.037) 9.141 1.715 ( 2.601 1.502 -3.987) 4.991 1.872 ( 1.007 0.581 -2.841) 3.069 1.884 ( 1.768 1.021 -1.996) 2.855 2.172 ( -3.442 -1.987 -6.788) 7.866 2.761 ( -0.381 -0.220 2.511) 2.549 2.766 ( 0.078 0.045 2.505) 2.507 2.962 ( -2.886 -1.666 3.017) 4.495 3.326 ( 0.924 0.534 11.164) 11.215 3.654 ( 0.499 0.288 -11.810) 11.824 3.787 ( 1.300 0.751 15.900) 15.971 3.839 ( 5.117 2.954 15.366) 16.463 4.158 ( 0.412 0.238 -12.614) 12.623 4.202 ( 3.697 2.135 -12.409) 13.123 4.509 ( 1.245 0.719 -1.328) 1.957 4.513 ( 1.752 1.011 -1.421) 2.472 6.488 ( -1.181 -0.682 4.068) 4.291 6.492 ( -0.810 -0.468 4.191) 4.294 6.869 ( -2.875 -1.660 2.381) 4.085 7.116 ( -2.050 -1.183 -0.288) 2.384 7.134 ( -0.591 -0.341 -0.589) 0.901 7.252 ( -3.829 -2.210 4.675) 6.434 8.219 ( 0.680 0.393 8.593) 8.628 8.664 ( 1.187 0.685 10.853) 10.940 8.696 ( 3.480 2.009 11.028) 11.737 8.734 ( 0.640 0.370 -5.797) 5.844 9.379 ( -0.400 -0.231 -9.246) 9.257 9.396 ( 0.911 0.526 -9.535) 9.593 9.889 ( -1.559 -0.900 5.888) 6.157 9.904 ( -0.619 -0.357 6.155) 6.196 9.936 ( -0.499 -0.288 6.676) 6.701 10.748 ( -0.991 -0.572 -2.211) 2.489 10.900 ( 0.127 0.073 -4.365) 4.367 10.916 ( 1.375 0.794 -4.527) 4.798 11.384 ( 0.144 0.083 -3.415) 3.419 12.907 ( 0.457 0.264 -4.082) 4.116 12.920 ( 1.424 0.822 -3.977) 4.304 14.156 ( -1.533 -0.885 -0.565) 1.858 14.921 ( 0.835 0.482 16.498) 16.526 14.944 ( 2.725 1.573 16.359) 16.659 15.500 ( -1.684 -0.972 27.368) 27.437 16.267 ( -4.699 -2.713 -17.223) 18.057 17.724 ( -0.042 -0.024 -2.694) 2.694 17.741 ( 1.225 0.707 -2.667) 3.018 18.445 ( 0.864 0.499 -1.193) 1.555 18.450 ( 1.395 0.806 -1.216) 2.019 19.041 ( -3.386 -1.955 -0.320) 3.922 19.586 ( 1.071 0.619 -2.982) 3.228 19.607 ( 2.399 1.385 -2.415) 3.675 19.752 ( -0.920 -0.531 -5.064) 5.174 ======================= Grid point 260 (45/49) ======================= q-point: ( 0.33 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 139 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -0.676 -0.390 -2.250) 2.382 1.011 ( 3.935 2.272 -1.985) 4.959 1.228 ( -4.789 -2.765 -4.989) 7.448 1.293 ( -4.196 -2.422 -12.894) 13.775 1.510 ( -2.579 -1.489 -8.942) 9.425 1.750 ( 0.656 0.379 -2.578) 2.688 1.906 ( 1.534 0.886 -4.311) 4.661 1.931 ( 2.104 1.215 -2.090) 3.205 2.083 ( -3.611 -2.085 -6.577) 7.787 2.752 ( -0.355 -0.205 2.889) 2.918 2.775 ( 0.706 0.408 3.152) 3.255 2.888 ( -3.014 -1.740 3.141) 4.688 3.348 ( 0.810 0.468 12.531) 12.566 3.668 ( 0.612 0.353 -12.486) 12.506 3.817 ( 0.943 0.544 16.854) 16.889 3.963 ( 4.444 2.566 15.639) 16.460 4.165 ( 0.142 0.082 -13.209) 13.210 4.288 ( 2.970 1.715 -12.073) 12.550 4.545 ( 1.532 0.884 -1.845) 2.556 4.572 ( 2.793 1.613 -2.845) 4.301 6.456 ( -1.260 -0.728 3.961) 4.220 6.472 ( -0.735 -0.424 4.271) 4.354 6.792 ( -3.119 -1.801 3.631) 5.114 7.062 ( -2.110 -1.218 0.127) 2.439 7.120 ( -0.546 -0.315 -0.505) 0.808 7.156 ( -3.534 -2.041 3.365) 5.290 8.238 ( 0.784 0.453 8.546) 8.593 8.695 ( 1.213 0.701 11.621) 11.705 8.746 ( 0.593 0.342 -4.081) 4.138 8.788 ( 3.313 1.913 11.195) 11.831 9.368 ( -0.466 -0.269 -9.981) 9.995 9.421 ( 0.984 0.568 -10.908) 10.967 9.853 ( -1.169 -0.675 5.658) 5.817 9.877 ( -1.553 -0.897 5.999) 6.261 9.926 ( -0.247 -0.142 6.630) 6.636 10.722 ( -1.004 -0.580 -2.954) 3.174 10.903 ( 0.136 0.079 -3.843) 3.846 10.952 ( 1.415 0.817 -4.347) 4.644 11.388 ( 0.173 0.100 -3.296) 3.302 12.919 ( 0.466 0.269 -3.996) 4.032 12.956 ( 1.369 0.790 -3.686) 4.011 14.116 ( -1.537 -0.888 -0.538) 1.855 14.942 ( 0.805 0.464 16.449) 16.476 15.024 ( 3.528 2.037 15.868) 16.383 15.454 ( -1.871 -1.080 26.784) 26.871 16.139 ( -5.155 -2.976 -14.810) 15.961 17.723 ( -0.032 -0.018 -2.944) 2.944 17.769 ( 0.952 0.549 -2.694) 2.909 18.468 ( 0.916 0.529 -1.174) 1.580 18.493 ( 1.878 1.084 -1.447) 2.607 18.955 ( -3.286 -1.897 -0.359) 3.812 19.617 ( 1.416 0.817 -3.888) 4.218 19.657 ( 1.287 0.743 -2.744) 3.120 19.730 ( -0.670 -0.387 -4.750) 4.813 ======================= Grid point 261 (46/49) ======================= q-point: (-0.50 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.000 0.000 -3.172) 3.172 1.092 ( 0.000 0.000 -1.193) 1.193 1.137 ( -0.000 -0.000 -6.505) 6.505 1.243 ( 0.000 0.000 -13.662) 13.662 1.472 ( 0.000 0.000 -9.382) 9.382 1.756 ( 0.000 0.000 -2.207) 2.207 1.926 ( 0.000 0.000 -4.368) 4.368 1.971 ( 0.000 0.000 -1.150) 1.150 2.025 ( 0.000 0.000 -7.685) 7.685 2.747 ( 0.000 0.000 3.055) 3.055 2.791 ( -0.000 -0.000 4.187) 4.187 2.842 ( 0.000 0.000 2.320) 2.320 3.358 ( -0.000 -0.000 13.250) 13.250 3.677 ( 0.000 0.000 -12.951) 12.951 3.827 ( 0.000 0.000 17.349) 17.349 4.019 ( 0.000 0.000 15.796) 15.796 4.166 ( 0.000 0.000 -13.352) 13.352 4.325 ( 0.000 0.000 -11.353) 11.353 4.566 ( 0.000 0.000 -2.184) 2.184 4.612 ( 0.000 0.000 -4.076) 4.076 6.439 ( 0.000 0.000 3.948) 3.948 6.463 ( 0.000 0.000 4.314) 4.314 6.750 ( 0.000 0.000 4.466) 4.466 7.034 ( 0.000 0.000 0.180) 0.180 7.105 ( 0.000 0.000 2.405) 2.405 7.119 ( 0.000 0.000 -0.165) 0.165 8.248 ( 0.000 0.000 8.531) 8.531 8.711 ( -0.000 -0.000 12.170) 12.170 8.753 ( 0.000 0.000 -4.450) 4.450 8.831 ( 0.000 0.000 12.476) 12.476 9.362 ( 0.000 0.000 -10.437) 10.437 9.434 ( 0.000 0.000 -11.748) 11.748 9.842 ( 0.000 0.000 5.949) 5.949 9.850 ( 0.000 0.000 5.689) 5.689 9.924 ( 0.000 0.000 6.534) 6.534 10.709 ( 0.000 0.000 -3.338) 3.338 10.905 ( 0.000 0.000 -3.580) 3.580 10.971 ( 0.000 0.000 -4.259) 4.259 11.390 ( -0.000 -0.000 -3.233) 3.233 12.925 ( 0.000 0.000 -3.952) 3.952 12.974 ( 0.000 0.000 -3.542) 3.542 14.096 ( 0.000 0.000 -0.525) 0.525 14.953 ( 0.000 0.000 16.436) 16.436 15.074 ( -0.000 -0.000 15.413) 15.413 15.428 ( 0.000 0.000 26.936) 26.936 16.070 ( 0.000 0.000 -13.945) 13.945 17.722 ( 0.000 0.000 -3.079) 3.079 17.781 ( 0.000 0.000 -2.660) 2.660 18.480 ( 0.000 0.000 -1.123) 1.123 18.519 ( 0.000 0.000 -1.608) 1.608 18.912 ( 0.000 0.000 -0.299) 0.299 19.642 ( 0.000 0.000 -4.185) 4.185 19.662 ( 0.000 0.000 -3.834) 3.834 19.726 ( 0.000 0.000 -3.842) 3.842 ======================= Grid point 266 (47/49) ======================= q-point: ( 0.17 0.17 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 0.100 0.173 -1.342) 1.357 0.974 ( 1.492 2.584 -2.654) 3.993 1.260 ( -2.773 -4.803 -4.145) 6.923 1.328 ( -2.397 -4.152 -12.677) 13.553 1.536 ( -1.253 -2.170 -8.345) 8.713 1.726 ( -0.229 -0.397 -3.881) 3.908 1.902 ( 1.165 2.018 -3.560) 4.255 1.916 ( 1.109 1.920 -2.152) 3.090 2.106 ( -2.267 -3.927 -6.511) 7.934 2.758 ( -0.025 -0.044 2.871) 2.871 2.767 ( 0.100 0.173 2.841) 2.848 2.906 ( -1.959 -3.394 3.313) 5.132 3.343 ( 0.602 1.043 12.194) 12.253 3.664 ( 0.393 0.681 -12.262) 12.287 3.825 ( 1.392 2.412 16.315) 16.551 3.919 ( 2.361 4.090 15.767) 16.459 4.176 ( 0.657 1.138 -12.961) 13.027 4.252 ( 1.368 2.369 -12.419) 12.717 4.536 ( 1.127 1.951 -1.788) 2.876 4.558 ( 1.750 3.031 -2.278) 4.176 6.467 ( -0.691 -1.197 3.963) 4.197 6.474 ( -0.600 -1.040 4.258) 4.424 6.813 ( -1.963 -3.400 3.272) 5.111 7.082 ( -1.111 -1.924 0.025) 2.222 7.116 ( -0.674 -1.168 -0.579) 1.468 7.179 ( -2.467 -4.274 3.787) 6.220 8.233 ( 0.513 0.889 8.560) 8.621 8.693 ( 1.112 1.925 11.179) 11.398 8.746 ( 0.416 0.721 -5.243) 5.309 8.756 ( 1.899 3.289 12.089) 12.672 9.375 ( -0.085 -0.147 -9.789) 9.790 9.409 ( 0.391 0.677 -10.503) 10.532 9.859 ( -0.866 -1.500 5.689) 5.947 9.897 ( -0.366 -0.633 5.953) 5.998 9.920 ( -0.657 -1.138 6.726) 6.853 10.728 ( -0.665 -1.151 -2.767) 3.070 10.907 ( 0.308 0.534 -4.021) 4.068 10.939 ( 0.723 1.252 -4.348) 4.582 11.387 ( 0.113 0.195 -3.324) 3.332 12.919 ( 0.455 0.788 -3.994) 4.096 12.945 ( 0.777 1.346 -3.783) 4.090 14.126 ( -1.026 -1.778 -0.546) 2.124 14.945 ( 0.948 1.642 16.389) 16.498 14.993 ( 1.741 3.015 16.104) 16.476 15.466 ( -1.188 -2.058 26.850) 26.955 16.173 ( -3.303 -5.722 -15.354) 16.715 17.726 ( 0.139 0.240 -2.832) 2.846 17.760 ( 0.501 0.868 -2.747) 2.924 18.467 ( 0.804 1.392 -1.271) 2.049 18.476 ( 0.965 1.671 -1.286) 2.319 18.976 ( -2.210 -3.828 -0.377) 4.436 19.609 ( 0.853 1.477 -3.683) 4.059 19.650 ( 1.324 2.294 -2.444) 3.604 19.733 ( -0.721 -1.248 -5.014) 5.217 ======================= Grid point 267 (48/49) ======================= q-point: ( 0.33 0.17 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -1.069 1.386 -1.898) 2.582 1.038 ( 3.734 0.708 -4.649) 6.004 1.154 ( -3.243 -4.256 -5.670) 7.796 1.294 ( -1.478 3.132 -11.519) 12.028 1.474 ( -1.760 -2.564 -8.789) 9.323 1.718 ( 1.290 -2.706 -4.641) 5.525 1.936 ( 0.090 1.771 -3.477) 3.904 1.957 ( 1.761 1.075 -2.052) 2.910 2.031 ( -1.883 -2.620 -6.345) 7.118 2.757 ( -0.537 0.833 3.150) 3.303 2.781 ( 1.163 0.159 3.612) 3.798 2.841 ( -1.411 -2.581 3.026) 4.220 3.361 ( 0.216 0.717 13.259) 13.280 3.678 ( 0.232 0.497 -12.967) 12.979 3.861 ( -0.984 3.418 16.936) 17.306 3.983 ( 2.589 -0.846 16.046) 16.275 4.191 ( -0.966 2.243 -13.027) 13.254 4.290 ( 2.093 -1.395 -11.789) 12.055 4.576 ( 0.418 2.129 -2.465) 3.284 4.612 ( 1.010 1.590 -3.642) 4.100 6.445 ( -0.667 -0.214 3.954) 4.015 6.459 ( -0.034 -0.718 4.248) 4.308 6.755 ( -1.155 -1.460 4.519) 4.887 7.048 ( -1.242 -0.032 0.111) 1.247 7.097 ( 0.102 -1.727 0.150) 1.736 7.108 ( -0.809 -2.255 2.150) 3.219 8.249 ( 0.271 0.525 8.549) 8.570 8.729 ( 0.012 2.447 11.716) 11.969 8.756 ( -0.109 0.468 -4.178) 4.205 8.810 ( 1.792 -0.073 12.575) 12.702 9.373 ( -0.531 0.790 -10.558) 10.600 9.420 ( 0.746 -0.670 -11.504) 11.548 9.844 ( 0.109 0.248 5.799) 5.805 9.868 ( -1.945 -0.158 5.885) 6.200 9.907 ( 0.756 -1.676 6.426) 6.684 10.709 ( -0.339 -0.567 -3.348) 3.412 10.916 ( -0.316 1.154 -3.702) 3.891 10.959 ( 0.836 -0.225 -4.147) 4.236 11.390 ( 0.060 0.116 -3.224) 3.227 12.933 ( -0.076 1.039 -3.887) 4.024 12.966 ( 0.678 0.013 -3.612) 3.675 14.096 ( -0.511 -0.901 -0.530) 1.163 14.973 ( -0.441 2.436 16.267) 16.454 15.050 ( 2.138 0.188 15.665) 15.811 15.429 ( -0.717 -1.144 26.886) 26.920 16.073 ( -1.872 -2.940 -13.998) 14.425 17.731 ( -0.266 0.843 -2.987) 3.115 17.771 ( 0.549 -0.453 -2.751) 2.842 18.489 ( -0.059 1.336 -1.213) 1.805 18.511 ( 1.113 0.570 -1.469) 1.929 18.910 ( -1.115 -2.171 -0.333) 2.463 19.641 ( 0.886 1.524 -4.374) 4.716 19.676 ( -0.769 0.908 -3.252) 3.463 19.714 ( 0.468 -1.212 -4.222) 4.417 ======================= Grid point 273 (49/49) ======================= q-point: ( 0.33 0.33 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 0.000 0.000 -0.561) 0.561 1.073 ( -1.568 -2.715 -6.669) 7.370 1.073 ( 1.568 2.715 -6.669) 7.370 1.391 ( -2.634 -4.562 -9.231) 10.628 1.391 ( 2.634 4.562 -9.231) 10.628 1.683 ( -0.000 -0.000 -6.767) 6.767 1.967 ( -0.267 -0.463 -1.654) 1.738 1.967 ( 0.267 0.463 -1.654) 1.738 1.994 ( 0.000 0.000 -7.573) 7.573 2.781 ( -0.236 -0.409 3.807) 3.837 2.781 ( 0.236 0.409 3.807) 3.837 2.799 ( -0.000 -0.000 2.565) 2.565 3.370 ( 0.000 0.000 13.624) 13.624 3.684 ( -0.000 -0.000 -13.321) 13.321 3.935 ( -1.698 -2.942 16.532) 16.878 3.935 ( 1.698 2.942 16.532) 16.878 4.245 ( -1.371 -2.375 -12.213) 12.517 4.245 ( 1.371 2.375 -12.213) 12.517 4.616 ( -0.616 -1.067 -3.380) 3.598 4.616 ( 0.616 1.067 -3.380) 3.598 6.447 ( -0.179 -0.310 4.066) 4.082 6.447 ( 0.179 0.310 4.066) 4.082 6.739 ( -0.000 -0.000 5.102) 5.102 7.063 ( -0.708 -1.227 -0.200) 1.431 7.063 ( 0.708 1.227 -0.200) 1.431 7.081 ( -0.000 -0.000 2.445) 2.445 8.255 ( -0.000 -0.000 8.568) 8.568 8.760 ( 0.000 0.000 -5.129) 5.129 8.783 ( -1.140 -1.974 12.948) 13.147 8.783 ( 1.140 1.974 12.948) 13.147 9.397 ( -0.691 -1.197 -11.292) 11.376 9.397 ( 0.691 1.197 -11.292) 11.376 9.867 ( -0.405 -0.701 5.663) 5.720 9.867 ( 0.405 0.701 5.663) 5.720 9.868 ( 0.000 0.000 6.651) 6.651 10.703 ( -0.000 -0.000 -3.554) 3.554 10.943 ( -0.624 -1.080 -3.843) 4.040 10.943 ( 0.624 1.080 -3.843) 4.040 11.392 ( -0.000 -0.000 -3.182) 3.182 12.956 ( -0.478 -0.829 -3.705) 3.827 12.956 ( 0.478 0.829 -3.705) 3.827 14.086 ( -0.000 -0.000 -0.528) 0.528 15.027 ( -1.149 -1.990 15.857) 16.022 15.027 ( 1.149 1.990 15.857) 16.022 15.416 ( -0.000 -0.000 27.072) 27.072 16.040 ( -0.000 -0.000 -13.734) 13.734 17.753 ( -0.576 -0.998 -2.892) 3.113 17.753 ( 0.576 0.998 -2.892) 3.113 18.511 ( -0.306 -0.529 -1.345) 1.478 18.511 ( 0.306 0.529 -1.345) 1.478 18.884 ( -0.000 -0.000 -0.314) 0.314 19.670 ( -0.000 -0.000 -5.782) 5.782 19.688 ( -0.266 -0.461 -3.147) 3.192 19.688 ( 0.266 0.461 -3.147) 3.192 =================== 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 3/25272 10.0 51.181 51.181 37.123 -0.000 -0.000 0.000 3/25272 20.0 7.911 7.911 15.028 -0.000 -0.000 0.000 3/25272 30.0 3.636 3.636 10.333 -0.000 -0.000 0.000 3/25272 40.0 2.311 2.311 8.462 -0.000 -0.000 0.000 3/25272 50.0 1.695 1.695 7.532 -0.000 0.000 0.000 3/25272 60.0 1.345 1.345 7.028 -0.000 0.000 0.000 3/25272 70.0 1.120 1.120 6.744 -0.000 0.000 0.000 3/25272 80.0 0.965 0.965 6.567 -0.000 0.000 0.000 3/25272 90.0 0.851 0.851 6.433 -0.000 0.000 0.000 3/25272 100.0 0.763 0.763 6.309 -0.000 0.000 0.000 3/25272 110.0 0.694 0.694 6.180 -0.000 0.000 0.000 3/25272 120.0 0.638 0.638 6.041 -0.000 0.000 0.000 3/25272 130.0 0.591 0.591 5.893 -0.000 0.000 0.000 3/25272 140.0 0.551 0.551 5.738 -0.000 0.000 0.000 3/25272 150.0 0.517 0.517 5.579 -0.000 0.000 0.000 3/25272 160.0 0.488 0.488 5.418 -0.000 0.000 0.000 3/25272 170.0 0.461 0.461 5.259 -0.000 0.000 0.000 3/25272 180.0 0.438 0.438 5.101 -0.000 0.000 0.000 3/25272 190.0 0.417 0.417 4.947 -0.000 0.000 0.000 3/25272 200.0 0.398 0.398 4.798 -0.000 0.000 0.000 3/25272 210.0 0.381 0.381 4.654 -0.000 0.000 0.000 3/25272 220.0 0.366 0.366 4.515 -0.000 0.000 0.000 3/25272 230.0 0.351 0.351 4.382 -0.000 0.000 0.000 3/25272 240.0 0.338 0.338 4.254 -0.000 0.000 0.000 3/25272 250.0 0.326 0.326 4.131 -0.000 0.000 0.000 3/25272 260.0 0.315 0.315 4.014 -0.000 0.000 0.000 3/25272 270.0 0.304 0.304 3.902 -0.000 0.000 0.000 3/25272 280.0 0.294 0.294 3.795 -0.000 0.000 0.000 3/25272 290.0 0.285 0.285 3.693 -0.000 0.000 0.000 3/25272 300.0 0.276 0.276 3.596 -0.000 0.000 0.000 3/25272 310.0 0.268 0.268 3.502 -0.000 0.000 0.000 3/25272 320.0 0.261 0.261 3.413 -0.000 0.000 0.000 3/25272 330.0 0.253 0.253 3.328 -0.000 0.000 0.000 3/25272 340.0 0.247 0.247 3.247 -0.000 0.000 0.000 3/25272 350.0 0.240 0.240 3.168 -0.000 0.000 0.000 3/25272 360.0 0.234 0.234 3.094 -0.000 0.000 0.000 3/25272 370.0 0.228 0.228 3.022 -0.000 0.000 0.000 3/25272 380.0 0.223 0.223 2.954 -0.000 0.000 0.000 3/25272 390.0 0.217 0.217 2.888 -0.000 0.000 0.000 3/25272 400.0 0.212 0.212 2.825 -0.000 0.000 0.000 3/25272 410.0 0.207 0.207 2.764 -0.000 0.000 0.000 3/25272 420.0 0.203 0.203 2.706 -0.000 0.000 0.000 3/25272 430.0 0.198 0.198 2.650 -0.000 0.000 0.000 3/25272 440.0 0.194 0.194 2.596 -0.000 0.000 0.000 3/25272 450.0 0.190 0.190 2.544 -0.000 0.000 0.000 3/25272 460.0 0.186 0.186 2.494 -0.000 0.000 0.000 3/25272 470.0 0.182 0.182 2.446 -0.000 0.000 0.000 3/25272 480.0 0.179 0.179 2.399 -0.000 0.000 0.000 3/25272 490.0 0.175 0.175 2.355 -0.000 0.000 0.000 3/25272 500.0 0.172 0.172 2.311 -0.000 0.000 0.000 3/25272 510.0 0.169 0.169 2.270 -0.000 0.000 0.000 3/25272 520.0 0.166 0.166 2.229 -0.000 0.000 0.000 3/25272 530.0 0.163 0.163 2.191 -0.000 0.000 0.000 3/25272 540.0 0.160 0.160 2.153 -0.000 0.000 0.000 3/25272 550.0 0.157 0.157 2.116 -0.000 0.000 0.000 3/25272 560.0 0.154 0.154 2.081 -0.000 0.000 0.000 3/25272 570.0 0.152 0.152 2.047 -0.000 0.000 0.000 3/25272 580.0 0.149 0.149 2.014 -0.000 0.000 0.000 3/25272 590.0 0.147 0.147 1.982 -0.000 0.000 0.000 3/25272 600.0 0.145 0.145 1.951 -0.000 0.000 0.000 3/25272 610.0 0.142 0.142 1.921 -0.000 0.000 0.000 3/25272 620.0 0.140 0.140 1.891 -0.000 0.000 0.000 3/25272 630.0 0.138 0.138 1.863 -0.000 0.000 0.000 3/25272 640.0 0.136 0.136 1.835 -0.000 0.000 0.000 3/25272 650.0 0.134 0.134 1.809 -0.000 0.000 0.000 3/25272 660.0 0.132 0.132 1.783 -0.000 0.000 0.000 3/25272 670.0 0.130 0.130 1.757 -0.000 0.000 0.000 3/25272 680.0 0.128 0.128 1.733 -0.000 0.000 0.000 3/25272 690.0 0.126 0.126 1.709 -0.000 0.000 0.000 3/25272 700.0 0.125 0.125 1.685 -0.000 0.000 0.000 3/25272 710.0 0.123 0.123 1.663 -0.000 0.000 0.000 3/25272 720.0 0.121 0.121 1.640 -0.000 0.000 0.000 3/25272 730.0 0.120 0.120 1.619 -0.000 0.000 0.000 3/25272 740.0 0.118 0.118 1.598 -0.000 0.000 0.000 3/25272 750.0 0.116 0.116 1.577 -0.000 0.000 0.000 3/25272 760.0 0.115 0.115 1.557 -0.000 0.000 0.000 3/25272 770.0 0.114 0.114 1.538 -0.000 0.000 0.000 3/25272 780.0 0.112 0.112 1.519 -0.000 0.000 0.000 3/25272 790.0 0.111 0.111 1.500 -0.000 0.000 0.000 3/25272 800.0 0.109 0.109 1.482 -0.000 0.000 0.000 3/25272 810.0 0.108 0.108 1.464 -0.000 0.000 0.000 3/25272 820.0 0.107 0.107 1.447 -0.000 0.000 0.000 3/25272 830.0 0.106 0.106 1.430 -0.000 0.000 0.000 3/25272 840.0 0.104 0.104 1.414 -0.000 0.000 0.000 3/25272 850.0 0.103 0.103 1.398 -0.000 0.000 0.000 3/25272 860.0 0.102 0.102 1.382 -0.000 0.000 0.000 3/25272 870.0 0.101 0.101 1.366 -0.000 0.000 0.000 3/25272 880.0 0.100 0.100 1.351 -0.000 0.000 0.000 3/25272 890.0 0.099 0.099 1.337 -0.000 0.000 0.000 3/25272 900.0 0.097 0.097 1.322 -0.000 0.000 0.000 3/25272 910.0 0.096 0.096 1.308 -0.000 0.000 0.000 3/25272 920.0 0.095 0.095 1.294 -0.000 0.000 0.000 3/25272 930.0 0.094 0.094 1.281 -0.000 0.000 0.000 3/25272 940.0 0.093 0.093 1.267 -0.000 0.000 0.000 3/25272 950.0 0.092 0.092 1.254 -0.000 0.000 0.000 3/25272 960.0 0.091 0.091 1.242 -0.000 0.000 0.000 3/25272 970.0 0.091 0.091 1.229 -0.000 0.000 0.000 3/25272 980.0 0.090 0.090 1.217 -0.000 0.000 0.000 3/25272 990.0 0.089 0.089 1.205 -0.000 0.000 0.000 3/25272 1000.0 0.088 0.088 1.193 -0.000 0.000 0.000 3/25272 Thermal conductivity related properties were written into "kappa-m6613.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:32:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|