----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:22:04]------------------------- 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: [2 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.693673370000000 -5.261058150000000 0.000000000000000 b 3.693673370000000 5.261058150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.632530340000000 Atomic positions (fractional): *1 S 0.06541731831547 0.38810329667007 0.34632535926247 32.065 2 S 0.93458268168453 0.61189670332993 0.84632535926247 32.065 3 S 0.61189670332993 0.93458268168453 0.34632535926247 32.065 4 S 0.38810329667007 0.06541731831547 0.84632535926247 32.065 *5 S 0.20276735424186 0.79723264575814 0.99944852985088 32.065 6 S 0.79723264575814 0.20276735424186 0.49944852985088 32.065 *7 Rb 0.57807866960393 0.42192133039607 0.18958752025095 85.468 8 Rb 0.42192133039607 0.57807866960393 0.68958752025095 85.468 *9 Rb 0.10358973227414 0.89641026772586 0.46091321137324 85.468 10 Rb 0.89641026772586 0.10358973227414 0.96091321137324 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.387346739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.522116300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.632530340000000 Atomic positions (fractional): *1 S 0.22676030749277 0.16134298917730 0.34632535926247 32.065 > 1 2 S 0.77323969250723 0.83865701082270 0.84632535926247 32.065 > 2 3 S 0.77323969250723 0.16134298917730 0.34632535926247 32.065 > 3 4 S 0.22676030749277 0.83865701082270 0.84632535926247 32.065 > 4 *5 S 0.50000000000000 0.29723264575814 0.99944852985088 32.065 > 5 6 S 0.50000000000000 0.70276735424186 0.49944852985088 32.065 > 6 7 S 0.72676030749277 0.66134298917730 0.34632535926247 32.065 > 1 8 S 0.27323969250723 0.33865701082270 0.84632535926247 32.065 > 2 9 S 0.27323969250723 0.66134298917730 0.34632535926247 32.065 > 3 10 S 0.72676030749277 0.33865701082270 0.84632535926247 32.065 > 4 11 S 0.00000000000000 0.79723264575814 0.99944852985088 32.065 > 5 12 S 0.00000000000000 0.20276735424186 0.49944852985088 32.065 > 6 *13 Rb 0.50000000000000 0.92192133039607 0.18958752025095 85.468 > 7 14 Rb 0.50000000000000 0.07807866960393 0.68958752025095 85.468 > 8 *15 Rb 0.50000000000000 0.39641026772586 0.46091321137324 85.468 > 9 16 Rb 0.50000000000000 0.60358973227414 0.96091321137324 85.468 > 10 17 Rb 0.00000000000000 0.42192133039607 0.18958752025095 85.468 > 7 18 Rb 0.00000000000000 0.57807866960393 0.68958752025095 85.468 > 8 19 Rb 0.00000000000000 0.89641026772586 0.46091321137324 85.468 > 9 20 Rb 0.00000000000000 0.10358973227414 0.96091321137324 85.468 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.774693479999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.522116300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.265060679999999 Atomic positions (fractional): *1 S 0.11338015374638 0.16134298917730 0.17316267963123 32.065 > 1 2 S 0.61338015374638 0.16134298917730 0.17316267963123 32.065 > 1 3 S 0.11338015374638 0.16134298917730 0.67316267963123 32.065 > 1 4 S 0.61338015374638 0.16134298917730 0.67316267963123 32.065 > 1 5 S 0.38661984625362 0.83865701082270 0.42316267963123 32.065 > 2 6 S 0.88661984625362 0.83865701082270 0.42316267963123 32.065 > 2 7 S 0.38661984625362 0.83865701082270 0.92316267963123 32.065 > 2 8 S 0.88661984625362 0.83865701082270 0.92316267963123 32.065 > 2 9 S 0.38661984625362 0.16134298917730 0.17316267963123 32.065 > 3 10 S 0.88661984625362 0.16134298917730 0.17316267963123 32.065 > 3 11 S 0.38661984625362 0.16134298917730 0.67316267963123 32.065 > 3 12 S 0.88661984625362 0.16134298917730 0.67316267963123 32.065 > 3 13 S 0.11338015374638 0.83865701082270 0.42316267963123 32.065 > 4 14 S 0.61338015374638 0.83865701082270 0.42316267963123 32.065 > 4 15 S 0.11338015374638 0.83865701082270 0.92316267963123 32.065 > 4 16 S 0.61338015374638 0.83865701082270 0.92316267963123 32.065 > 4 *17 S 0.25000000000000 0.29723264575814 0.49972426492544 32.065 > 5 18 S 0.75000000000000 0.29723264575814 0.49972426492544 32.065 > 5 19 S 0.25000000000000 0.29723264575814 0.99972426492544 32.065 > 5 20 S 0.75000000000000 0.29723264575814 0.99972426492544 32.065 > 5 21 S 0.25000000000000 0.70276735424186 0.24972426492544 32.065 > 6 22 S 0.75000000000000 0.70276735424186 0.24972426492544 32.065 > 6 23 S 0.25000000000000 0.70276735424186 0.74972426492544 32.065 > 6 24 S 0.75000000000000 0.70276735424186 0.74972426492544 32.065 > 6 25 S 0.36338015374638 0.66134298917730 0.17316267963123 32.065 > 1 26 S 0.86338015374638 0.66134298917730 0.17316267963123 32.065 > 1 27 S 0.36338015374638 0.66134298917730 0.67316267963123 32.065 > 1 28 S 0.86338015374638 0.66134298917730 0.67316267963123 32.065 > 1 29 S 0.13661984625362 0.33865701082270 0.42316267963123 32.065 > 2 30 S 0.63661984625362 0.33865701082270 0.42316267963123 32.065 > 2 31 S 0.13661984625362 0.33865701082270 0.92316267963123 32.065 > 2 32 S 0.63661984625362 0.33865701082270 0.92316267963123 32.065 > 2 33 S 0.13661984625362 0.66134298917730 0.17316267963123 32.065 > 3 34 S 0.63661984625362 0.66134298917730 0.17316267963123 32.065 > 3 35 S 0.13661984625362 0.66134298917730 0.67316267963123 32.065 > 3 36 S 0.63661984625362 0.66134298917730 0.67316267963123 32.065 > 3 37 S 0.36338015374638 0.33865701082270 0.42316267963123 32.065 > 4 38 S 0.86338015374638 0.33865701082270 0.42316267963123 32.065 > 4 39 S 0.36338015374638 0.33865701082270 0.92316267963123 32.065 > 4 40 S 0.86338015374638 0.33865701082270 0.92316267963123 32.065 > 4 41 S 0.00000000000000 0.79723264575814 0.49972426492544 32.065 > 5 42 S 0.50000000000000 0.79723264575814 0.49972426492544 32.065 > 5 43 S 0.00000000000000 0.79723264575814 0.99972426492544 32.065 > 5 44 S 0.50000000000000 0.79723264575814 0.99972426492544 32.065 > 5 45 S 0.00000000000000 0.20276735424186 0.24972426492544 32.065 > 6 46 S 0.50000000000000 0.20276735424186 0.24972426492544 32.065 > 6 47 S 0.00000000000000 0.20276735424186 0.74972426492544 32.065 > 6 48 S 0.50000000000000 0.20276735424186 0.74972426492544 32.065 > 6 *49 Rb 0.25000000000000 0.92192133039607 0.09479376012547 85.468 > 7 50 Rb 0.75000000000000 0.92192133039607 0.09479376012547 85.468 > 7 51 Rb 0.25000000000000 0.92192133039607 0.59479376012547 85.468 > 7 52 Rb 0.75000000000000 0.92192133039607 0.59479376012547 85.468 > 7 53 Rb 0.25000000000000 0.07807866960393 0.34479376012547 85.468 > 8 54 Rb 0.75000000000000 0.07807866960393 0.34479376012547 85.468 > 8 55 Rb 0.25000000000000 0.07807866960393 0.84479376012547 85.468 > 8 56 Rb 0.75000000000000 0.07807866960393 0.84479376012547 85.468 > 8 *57 Rb 0.25000000000000 0.39641026772586 0.23045660568662 85.468 > 9 58 Rb 0.75000000000000 0.39641026772586 0.23045660568662 85.468 > 9 59 Rb 0.25000000000000 0.39641026772586 0.73045660568662 85.468 > 9 60 Rb 0.75000000000000 0.39641026772586 0.73045660568662 85.468 > 9 61 Rb 0.25000000000000 0.60358973227414 0.48045660568662 85.468 > 10 62 Rb 0.75000000000000 0.60358973227414 0.48045660568662 85.468 > 10 63 Rb 0.25000000000000 0.60358973227414 0.98045660568662 85.468 > 10 64 Rb 0.75000000000000 0.60358973227414 0.98045660568662 85.468 > 10 65 Rb 0.00000000000000 0.42192133039607 0.09479376012547 85.468 > 7 66 Rb 0.50000000000000 0.42192133039607 0.09479376012547 85.468 > 7 67 Rb 0.00000000000000 0.42192133039607 0.59479376012547 85.468 > 7 68 Rb 0.50000000000000 0.42192133039607 0.59479376012547 85.468 > 7 69 Rb 0.00000000000000 0.57807866960393 0.34479376012547 85.468 > 8 70 Rb 0.50000000000000 0.57807866960393 0.34479376012547 85.468 > 8 71 Rb 0.00000000000000 0.57807866960393 0.84479376012547 85.468 > 8 72 Rb 0.50000000000000 0.57807866960393 0.84479376012547 85.468 > 8 73 Rb 0.00000000000000 0.89641026772586 0.23045660568662 85.468 > 9 74 Rb 0.50000000000000 0.89641026772586 0.23045660568662 85.468 > 9 75 Rb 0.00000000000000 0.89641026772586 0.73045660568662 85.468 > 9 76 Rb 0.50000000000000 0.89641026772586 0.73045660568662 85.468 > 9 77 Rb 0.00000000000000 0.10358973227414 0.48045660568662 85.468 > 10 78 Rb 0.50000000000000 0.10358973227414 0.48045660568662 85.468 > 10 79 Rb 0.00000000000000 0.10358973227414 0.98045660568662 85.468 > 10 80 Rb 0.50000000000000 0.10358973227414 0.98045660568662 85.468 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8956485 0.0000000 0.0000000 0.0000000 3.4468973 0.0000000 0.0000000 0.0000000 3.9247987 -------------------------- Born effective charges -------------------------- 1 S -1.8783430 0.3242518 0.5611466 0.1548197 -1.0251557 -0.0909938 0.1555126 -0.1141635 -1.0681775 2 S -1.8783430 0.3242518 -0.5611466 0.1548197 -1.0251557 0.0909938 -0.1555126 0.1141635 -1.0681775 3 S -1.8783430 -0.3242518 -0.5611466 -0.1548197 -1.0251557 -0.0909938 -0.1555126 -0.1141635 -1.0681775 4 S -1.8783430 -0.3242518 0.5611466 -0.1548197 -1.0251557 0.0909938 0.1555126 0.1141635 -1.0681775 5 S 1.4949006 0.0000000 0.0000000 0.0000000 -0.6110018 -0.3893734 0.0000000 -0.4305797 -0.1630288 6 S 1.4949006 0.0000000 0.0000000 0.0000000 -0.6110018 0.3893734 0.0000000 0.4305797 -0.1630288 7 Rb 1.3018807 0.0000000 0.0000000 0.0000000 1.3357483 0.0287138 0.0000000 -0.0164051 1.1047737 8 Rb 1.3018807 0.0000000 0.0000000 0.0000000 1.3357483 -0.0287138 0.0000000 0.0164051 1.1047737 9 Rb 0.9599046 0.0000000 0.0000000 0.0000000 1.3255648 -0.0638474 0.0000000 -0.0745673 1.1946100 10 Rb 0.9599046 0.0000000 0.0000000 0.0000000 1.3255648 0.0638474 0.0000000 0.0745673 1.1946100 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 4656/4656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 963 Number of blocks in projector: 963 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 133 Use standard eigh solver. Tree of FC basis block matrices: - (963, 939), data: False |-- (133, 129), data: True |-- (133, 129), data: True |-- (133, 129), data: True |-- (164, 162), data: True |-- (164, 162), data: True |-- (236, 228), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.706 Solver_block: 200 / 320 - Time: 0.805 Solver_block: 300 / 320 - Time: 0.716 Solver_block: 320 / 320 - Time: 0.247 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.589 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 4656/4656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 963 Number of blocks in projector: 963 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 133 Use standard eigh solver. Tree of FC basis block matrices: - (963, 939), data: False |-- (133, 129), data: True |-- (133, 129), data: True |-- (133, 129), data: True |-- (164, 162), data: True |-- (164, 162), data: True |-- (236, 228), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:22:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:22:20]------------------------- 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): [2 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.693673370000000 -5.261058150000000 0.000000000000000 b 3.693673370000000 5.261058150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.632530340000000 Atomic positions (fractional): 1 S 0.06541731831547 0.38810329667007 0.34632535926247 32.065 2 S 0.93458268168453 0.61189670332993 0.84632535926247 32.065 3 S 0.61189670332993 0.93458268168453 0.34632535926247 32.065 4 S 0.38810329667007 0.06541731831547 0.84632535926247 32.065 5 S 0.20276735424186 0.79723264575814 0.99944852985088 32.065 6 S 0.79723264575814 0.20276735424186 0.49944852985088 32.065 7 Rb 0.57807866960393 0.42192133039607 0.18958752025095 85.468 8 Rb 0.42192133039607 0.57807866960393 0.68958752025095 85.468 9 Rb 0.10358973227414 0.89641026772586 0.46091321137324 85.468 10 Rb 0.89641026772586 0.10358973227414 0.96091321137324 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.774693479999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.522116300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.265060679999999 Atomic positions (fractional): 1 S 0.11338015374638 0.16134298917730 0.17316267963123 32.065 > 1 2 S 0.61338015374638 0.16134298917730 0.17316267963123 32.065 > 1 3 S 0.11338015374638 0.16134298917730 0.67316267963123 32.065 > 1 4 S 0.61338015374638 0.16134298917730 0.67316267963123 32.065 > 1 5 S 0.38661984625362 0.83865701082270 0.42316267963123 32.065 > 5 6 S 0.88661984625362 0.83865701082270 0.42316267963123 32.065 > 5 7 S 0.38661984625362 0.83865701082270 0.92316267963123 32.065 > 5 8 S 0.88661984625362 0.83865701082270 0.92316267963123 32.065 > 5 9 S 0.38661984625362 0.16134298917730 0.17316267963123 32.065 > 9 10 S 0.88661984625362 0.16134298917730 0.17316267963123 32.065 > 9 11 S 0.38661984625362 0.16134298917730 0.67316267963123 32.065 > 9 12 S 0.88661984625362 0.16134298917730 0.67316267963123 32.065 > 9 13 S 0.11338015374638 0.83865701082270 0.42316267963123 32.065 > 13 14 S 0.61338015374638 0.83865701082270 0.42316267963123 32.065 > 13 15 S 0.11338015374638 0.83865701082270 0.92316267963123 32.065 > 13 16 S 0.61338015374638 0.83865701082270 0.92316267963123 32.065 > 13 17 S 0.25000000000000 0.29723264575814 0.49972426492544 32.065 > 17 18 S 0.75000000000000 0.29723264575814 0.49972426492544 32.065 > 17 19 S 0.25000000000000 0.29723264575814 0.99972426492544 32.065 > 17 20 S 0.75000000000000 0.29723264575814 0.99972426492544 32.065 > 17 21 S 0.25000000000000 0.70276735424186 0.24972426492544 32.065 > 21 22 S 0.75000000000000 0.70276735424186 0.24972426492544 32.065 > 21 23 S 0.25000000000000 0.70276735424186 0.74972426492544 32.065 > 21 24 S 0.75000000000000 0.70276735424186 0.74972426492544 32.065 > 21 25 S 0.36338015374638 0.66134298917730 0.17316267963123 32.065 > 1 26 S 0.86338015374638 0.66134298917730 0.17316267963123 32.065 > 1 27 S 0.36338015374638 0.66134298917730 0.67316267963123 32.065 > 1 28 S 0.86338015374638 0.66134298917730 0.67316267963123 32.065 > 1 29 S 0.13661984625362 0.33865701082270 0.42316267963123 32.065 > 5 30 S 0.63661984625362 0.33865701082270 0.42316267963123 32.065 > 5 31 S 0.13661984625362 0.33865701082270 0.92316267963123 32.065 > 5 32 S 0.63661984625362 0.33865701082270 0.92316267963123 32.065 > 5 33 S 0.13661984625362 0.66134298917730 0.17316267963123 32.065 > 9 34 S 0.63661984625362 0.66134298917730 0.17316267963123 32.065 > 9 35 S 0.13661984625362 0.66134298917730 0.67316267963123 32.065 > 9 36 S 0.63661984625362 0.66134298917730 0.67316267963123 32.065 > 9 37 S 0.36338015374638 0.33865701082270 0.42316267963123 32.065 > 13 38 S 0.86338015374638 0.33865701082270 0.42316267963123 32.065 > 13 39 S 0.36338015374638 0.33865701082270 0.92316267963123 32.065 > 13 40 S 0.86338015374638 0.33865701082270 0.92316267963123 32.065 > 13 41 S 0.00000000000000 0.79723264575814 0.49972426492544 32.065 > 17 42 S 0.50000000000000 0.79723264575814 0.49972426492544 32.065 > 17 43 S 0.00000000000000 0.79723264575814 0.99972426492544 32.065 > 17 44 S 0.50000000000000 0.79723264575814 0.99972426492544 32.065 > 17 45 S 0.00000000000000 0.20276735424186 0.24972426492544 32.065 > 21 46 S 0.50000000000000 0.20276735424186 0.24972426492544 32.065 > 21 47 S 0.00000000000000 0.20276735424186 0.74972426492544 32.065 > 21 48 S 0.50000000000000 0.20276735424186 0.74972426492544 32.065 > 21 49 Rb 0.25000000000000 0.92192133039607 0.09479376012547 85.468 > 49 50 Rb 0.75000000000000 0.92192133039607 0.09479376012547 85.468 > 49 51 Rb 0.25000000000000 0.92192133039607 0.59479376012547 85.468 > 49 52 Rb 0.75000000000000 0.92192133039607 0.59479376012547 85.468 > 49 53 Rb 0.25000000000000 0.07807866960393 0.34479376012547 85.468 > 53 54 Rb 0.75000000000000 0.07807866960393 0.34479376012547 85.468 > 53 55 Rb 0.25000000000000 0.07807866960393 0.84479376012547 85.468 > 53 56 Rb 0.75000000000000 0.07807866960393 0.84479376012547 85.468 > 53 57 Rb 0.25000000000000 0.39641026772586 0.23045660568662 85.468 > 57 58 Rb 0.75000000000000 0.39641026772586 0.23045660568662 85.468 > 57 59 Rb 0.25000000000000 0.39641026772586 0.73045660568662 85.468 > 57 60 Rb 0.75000000000000 0.39641026772586 0.73045660568662 85.468 > 57 61 Rb 0.25000000000000 0.60358973227414 0.48045660568662 85.468 > 61 62 Rb 0.75000000000000 0.60358973227414 0.48045660568662 85.468 > 61 63 Rb 0.25000000000000 0.60358973227414 0.98045660568662 85.468 > 61 64 Rb 0.75000000000000 0.60358973227414 0.98045660568662 85.468 > 61 65 Rb 0.00000000000000 0.42192133039607 0.09479376012547 85.468 > 49 66 Rb 0.50000000000000 0.42192133039607 0.09479376012547 85.468 > 49 67 Rb 0.00000000000000 0.42192133039607 0.59479376012547 85.468 > 49 68 Rb 0.50000000000000 0.42192133039607 0.59479376012547 85.468 > 49 69 Rb 0.00000000000000 0.57807866960393 0.34479376012547 85.468 > 53 70 Rb 0.50000000000000 0.57807866960393 0.34479376012547 85.468 > 53 71 Rb 0.00000000000000 0.57807866960393 0.84479376012547 85.468 > 53 72 Rb 0.50000000000000 0.57807866960393 0.84479376012547 85.468 > 53 73 Rb 0.00000000000000 0.89641026772586 0.23045660568662 85.468 > 57 74 Rb 0.50000000000000 0.89641026772586 0.23045660568662 85.468 > 57 75 Rb 0.00000000000000 0.89641026772586 0.73045660568662 85.468 > 57 76 Rb 0.50000000000000 0.89641026772586 0.73045660568662 85.468 > 57 77 Rb 0.00000000000000 0.10358973227414 0.48045660568662 85.468 > 61 78 Rb 0.50000000000000 0.10358973227414 0.48045660568662 85.468 > 61 79 Rb 0.00000000000000 0.10358973227414 0.98045660568662 85.468 > 61 80 Rb 0.50000000000000 0.10358973227414 0.98045660568662 85.468 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8956485 0.0000000 0.0000000 0.0000000 3.4468973 0.0000000 0.0000000 0.0000000 3.9247987 -------------------------- Born effective charges -------------------------- 1 S -1.8783430 0.3242518 0.5611466 0.1548197 -1.0251557 -0.0909938 0.1555126 -0.1141635 -1.0681775 2 S -1.8783430 0.3242518 -0.5611466 0.1548197 -1.0251557 0.0909938 -0.1555126 0.1141635 -1.0681775 3 S -1.8783430 -0.3242518 -0.5611466 -0.1548197 -1.0251557 -0.0909938 -0.1555126 -0.1141635 -1.0681775 4 S -1.8783430 -0.3242518 0.5611466 -0.1548197 -1.0251557 0.0909938 0.1555126 0.1141635 -1.0681775 5 S 1.4949006 0.0000000 0.0000000 0.0000000 -0.6110018 -0.3893734 0.0000000 -0.4305797 -0.1630288 6 S 1.4949006 0.0000000 0.0000000 0.0000000 -0.6110018 0.3893734 0.0000000 0.4305797 -0.1630288 7 Rb 1.3018807 0.0000000 0.0000000 0.0000000 1.3357483 0.0287138 0.0000000 -0.0164051 1.1047737 8 Rb 1.3018807 0.0000000 0.0000000 0.0000000 1.3357483 -0.0287138 0.0000000 0.0164051 1.1047737 9 Rb 0.9599046 0.0000000 0.0000000 0.0000000 1.3255648 -0.0638474 0.0000000 -0.0745673 1.1946100 10 Rb 0.9599046 0.0000000 0.0000000 0.0000000 1.3255648 0.0638474 0.0000000 0.0745673 1.1946100 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yzz) -0.00000001 (yzz) -0.00000001 (yzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (zy) 0.00000001 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:22:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:22:29]------------------------- 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): [2 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.693673370000000 -5.261058150000000 0.000000000000000 b 3.693673370000000 5.261058150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.632530340000000 Atomic positions (fractional): 1 S 0.06541731831547 0.38810329667007 0.34632535926247 32.065 2 S 0.93458268168453 0.61189670332993 0.84632535926247 32.065 3 S 0.61189670332993 0.93458268168453 0.34632535926247 32.065 4 S 0.38810329667007 0.06541731831547 0.84632535926247 32.065 5 S 0.20276735424186 0.79723264575814 0.99944852985088 32.065 6 S 0.79723264575814 0.20276735424186 0.49944852985088 32.065 7 Rb 0.57807866960393 0.42192133039607 0.18958752025095 85.468 8 Rb 0.42192133039607 0.57807866960393 0.68958752025095 85.468 9 Rb 0.10358973227414 0.89641026772586 0.46091321137324 85.468 10 Rb 0.89641026772586 0.10358973227414 0.96091321137324 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.774693479999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.522116300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.265060679999999 Atomic positions (fractional): 1 S 0.11338015374638 0.16134298917730 0.17316267963123 32.065 > 1 2 S 0.61338015374638 0.16134298917730 0.17316267963123 32.065 > 1 3 S 0.11338015374638 0.16134298917730 0.67316267963123 32.065 > 1 4 S 0.61338015374638 0.16134298917730 0.67316267963123 32.065 > 1 5 S 0.38661984625362 0.83865701082270 0.42316267963123 32.065 > 5 6 S 0.88661984625362 0.83865701082270 0.42316267963123 32.065 > 5 7 S 0.38661984625362 0.83865701082270 0.92316267963123 32.065 > 5 8 S 0.88661984625362 0.83865701082270 0.92316267963123 32.065 > 5 9 S 0.38661984625362 0.16134298917730 0.17316267963123 32.065 > 9 10 S 0.88661984625362 0.16134298917730 0.17316267963123 32.065 > 9 11 S 0.38661984625362 0.16134298917730 0.67316267963123 32.065 > 9 12 S 0.88661984625362 0.16134298917730 0.67316267963123 32.065 > 9 13 S 0.11338015374638 0.83865701082270 0.42316267963123 32.065 > 13 14 S 0.61338015374638 0.83865701082270 0.42316267963123 32.065 > 13 15 S 0.11338015374638 0.83865701082270 0.92316267963123 32.065 > 13 16 S 0.61338015374638 0.83865701082270 0.92316267963123 32.065 > 13 17 S 0.25000000000000 0.29723264575814 0.49972426492544 32.065 > 17 18 S 0.75000000000000 0.29723264575814 0.49972426492544 32.065 > 17 19 S 0.25000000000000 0.29723264575814 0.99972426492544 32.065 > 17 20 S 0.75000000000000 0.29723264575814 0.99972426492544 32.065 > 17 21 S 0.25000000000000 0.70276735424186 0.24972426492544 32.065 > 21 22 S 0.75000000000000 0.70276735424186 0.24972426492544 32.065 > 21 23 S 0.25000000000000 0.70276735424186 0.74972426492544 32.065 > 21 24 S 0.75000000000000 0.70276735424186 0.74972426492544 32.065 > 21 25 S 0.36338015374638 0.66134298917730 0.17316267963123 32.065 > 1 26 S 0.86338015374638 0.66134298917730 0.17316267963123 32.065 > 1 27 S 0.36338015374638 0.66134298917730 0.67316267963123 32.065 > 1 28 S 0.86338015374638 0.66134298917730 0.67316267963123 32.065 > 1 29 S 0.13661984625362 0.33865701082270 0.42316267963123 32.065 > 5 30 S 0.63661984625362 0.33865701082270 0.42316267963123 32.065 > 5 31 S 0.13661984625362 0.33865701082270 0.92316267963123 32.065 > 5 32 S 0.63661984625362 0.33865701082270 0.92316267963123 32.065 > 5 33 S 0.13661984625362 0.66134298917730 0.17316267963123 32.065 > 9 34 S 0.63661984625362 0.66134298917730 0.17316267963123 32.065 > 9 35 S 0.13661984625362 0.66134298917730 0.67316267963123 32.065 > 9 36 S 0.63661984625362 0.66134298917730 0.67316267963123 32.065 > 9 37 S 0.36338015374638 0.33865701082270 0.42316267963123 32.065 > 13 38 S 0.86338015374638 0.33865701082270 0.42316267963123 32.065 > 13 39 S 0.36338015374638 0.33865701082270 0.92316267963123 32.065 > 13 40 S 0.86338015374638 0.33865701082270 0.92316267963123 32.065 > 13 41 S 0.00000000000000 0.79723264575814 0.49972426492544 32.065 > 17 42 S 0.50000000000000 0.79723264575814 0.49972426492544 32.065 > 17 43 S 0.00000000000000 0.79723264575814 0.99972426492544 32.065 > 17 44 S 0.50000000000000 0.79723264575814 0.99972426492544 32.065 > 17 45 S 0.00000000000000 0.20276735424186 0.24972426492544 32.065 > 21 46 S 0.50000000000000 0.20276735424186 0.24972426492544 32.065 > 21 47 S 0.00000000000000 0.20276735424186 0.74972426492544 32.065 > 21 48 S 0.50000000000000 0.20276735424186 0.74972426492544 32.065 > 21 49 Rb 0.25000000000000 0.92192133039607 0.09479376012547 85.468 > 49 50 Rb 0.75000000000000 0.92192133039607 0.09479376012547 85.468 > 49 51 Rb 0.25000000000000 0.92192133039607 0.59479376012547 85.468 > 49 52 Rb 0.75000000000000 0.92192133039607 0.59479376012547 85.468 > 49 53 Rb 0.25000000000000 0.07807866960393 0.34479376012547 85.468 > 53 54 Rb 0.75000000000000 0.07807866960393 0.34479376012547 85.468 > 53 55 Rb 0.25000000000000 0.07807866960393 0.84479376012547 85.468 > 53 56 Rb 0.75000000000000 0.07807866960393 0.84479376012547 85.468 > 53 57 Rb 0.25000000000000 0.39641026772586 0.23045660568662 85.468 > 57 58 Rb 0.75000000000000 0.39641026772586 0.23045660568662 85.468 > 57 59 Rb 0.25000000000000 0.39641026772586 0.73045660568662 85.468 > 57 60 Rb 0.75000000000000 0.39641026772586 0.73045660568662 85.468 > 57 61 Rb 0.25000000000000 0.60358973227414 0.48045660568662 85.468 > 61 62 Rb 0.75000000000000 0.60358973227414 0.48045660568662 85.468 > 61 63 Rb 0.25000000000000 0.60358973227414 0.98045660568662 85.468 > 61 64 Rb 0.75000000000000 0.60358973227414 0.98045660568662 85.468 > 61 65 Rb 0.00000000000000 0.42192133039607 0.09479376012547 85.468 > 49 66 Rb 0.50000000000000 0.42192133039607 0.09479376012547 85.468 > 49 67 Rb 0.00000000000000 0.42192133039607 0.59479376012547 85.468 > 49 68 Rb 0.50000000000000 0.42192133039607 0.59479376012547 85.468 > 49 69 Rb 0.00000000000000 0.57807866960393 0.34479376012547 85.468 > 53 70 Rb 0.50000000000000 0.57807866960393 0.34479376012547 85.468 > 53 71 Rb 0.00000000000000 0.57807866960393 0.84479376012547 85.468 > 53 72 Rb 0.50000000000000 0.57807866960393 0.84479376012547 85.468 > 53 73 Rb 0.00000000000000 0.89641026772586 0.23045660568662 85.468 > 57 74 Rb 0.50000000000000 0.89641026772586 0.23045660568662 85.468 > 57 75 Rb 0.00000000000000 0.89641026772586 0.73045660568662 85.468 > 57 76 Rb 0.50000000000000 0.89641026772586 0.73045660568662 85.468 > 57 77 Rb 0.00000000000000 0.10358973227414 0.48045660568662 85.468 > 61 78 Rb 0.50000000000000 0.10358973227414 0.48045660568662 85.468 > 61 79 Rb 0.00000000000000 0.10358973227414 0.98045660568662 85.468 > 61 80 Rb 0.50000000000000 0.10358973227414 0.98045660568662 85.468 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8956485 0.0000000 0.0000000 0.0000000 3.4468973 0.0000000 0.0000000 0.0000000 3.9247987 -------------------------- Born effective charges -------------------------- 1 S -1.8783430 0.3242518 0.5611466 0.1548197 -1.0251557 -0.0909938 0.1555126 -0.1141635 -1.0681775 2 S -1.8783430 0.3242518 -0.5611466 0.1548197 -1.0251557 0.0909938 -0.1555126 0.1141635 -1.0681775 3 S -1.8783430 -0.3242518 -0.5611466 -0.1548197 -1.0251557 -0.0909938 -0.1555126 -0.1141635 -1.0681775 4 S -1.8783430 -0.3242518 0.5611466 -0.1548197 -1.0251557 0.0909938 0.1555126 0.1141635 -1.0681775 5 S 1.4949006 0.0000000 0.0000000 0.0000000 -0.6110018 -0.3893734 0.0000000 -0.4305797 -0.1630288 6 S 1.4949006 0.0000000 0.0000000 0.0000000 -0.6110018 0.3893734 0.0000000 0.4305797 -0.1630288 7 Rb 1.3018807 0.0000000 0.0000000 0.0000000 1.3357483 0.0287138 0.0000000 -0.0164051 1.1047737 8 Rb 1.3018807 0.0000000 0.0000000 0.0000000 1.3357483 -0.0287138 0.0000000 0.0164051 1.1047737 9 Rb 0.9599046 0.0000000 0.0000000 0.0000000 1.3255648 -0.0638474 0.0000000 -0.0745673 1.1946100 10 Rb 0.9599046 0.0000000 0.0000000 0.0000000 1.3255648 0.0638474 0.0000000 0.0745673 1.1946100 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yzz) -0.00000001 (yzz) -0.00000001 (yzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 7 ] 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: 0.62, Number of G-points: 291, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 84 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 1.322 ( 0.000 0.000 0.000) 0.000 1.329 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 -0.000) 0.000 1.827 ( 0.000 0.000 -0.000) 0.000 2.107 ( 0.000 0.000 -0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 -0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 -0.000) 0.000 2.356 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.980 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 -0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 -0.000) 0.000 4.129 ( 0.000 0.000 -0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 6.823 ( 0.000 0.000 -0.000) 0.000 6.860 ( 0.000 0.000 0.000) 0.000 13.129 ( 0.000 0.000 0.000) 0.000 13.255 ( 0.000 0.000 0.000) 0.000 13.490 ( 0.000 0.000 -0.000) 0.000 13.606 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 15.261 -6.522 0.000) 16.596 0.346 ( 14.383 -8.219 0.000) 16.566 0.658 ( 24.469 -18.152 0.000) 30.467 1.367 ( 3.683 -1.516 0.000) 3.982 1.417 ( 2.780 -9.684 0.000) 10.075 1.725 ( 1.087 0.564 0.000) 1.225 1.840 ( -2.736 -4.678 0.000) 5.419 2.057 ( -2.141 5.072 0.000) 5.506 2.124 ( 0.056 2.241 0.000) 2.241 2.191 ( -2.810 -0.386 0.000) 2.836 2.274 ( 0.982 -1.661 0.000) 1.930 2.384 ( 2.070 3.610 0.000) 4.161 2.484 ( 2.833 -1.868 0.000) 3.393 2.633 ( 7.018 10.375 0.000) 12.526 2.965 ( -1.858 -0.299 0.000) 1.881 3.155 ( -2.388 0.582 0.000) 2.458 3.317 ( 5.831 -0.211 0.000) 5.835 3.507 ( 2.242 4.071 0.000) 4.647 4.022 ( -3.743 2.186 0.000) 4.335 4.122 ( -1.034 -1.665 0.000) 1.960 4.260 ( -0.034 -6.082 0.000) 6.082 4.539 ( -15.118 -13.816 0.000) 20.480 4.760 ( 1.135 -2.640 0.000) 2.874 5.256 ( -2.877 0.032 0.000) 2.877 6.811 ( -0.058 1.399 0.000) 1.400 6.873 ( -0.930 -2.413 0.000) 2.586 13.254 ( -0.074 -0.165 0.000) 0.181 13.469 ( 4.234 6.214 0.000) 7.520 13.589 ( -1.911 0.103 0.000) 1.914 13.621 ( 8.577 12.079 0.000) 14.814 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 13.609 -5.967 0.000) 14.859 0.680 ( 13.480 -8.142 0.000) 15.748 1.229 ( 19.416 -12.468 0.000) 23.075 1.456 ( 3.617 -1.919 0.000) 4.094 1.616 ( 4.031 -13.264 0.000) 13.863 1.741 ( -0.207 -0.141 0.000) 0.250 1.790 ( -6.709 -1.956 0.000) 6.988 1.946 ( -3.100 5.737 0.000) 6.521 2.131 ( 2.028 -0.955 0.000) 2.242 2.197 ( 0.319 -4.028 0.000) 4.041 2.268 ( -1.561 3.590 0.000) 3.914 2.368 ( 1.068 -1.277 0.000) 1.665 2.587 ( 5.654 -0.980 0.000) 5.739 2.618 ( 2.090 6.088 0.000) 6.437 2.934 ( -2.198 -0.615 0.000) 2.282 3.098 ( -3.147 0.965 0.000) 3.292 3.429 ( 6.802 0.649 0.000) 6.833 3.501 ( 1.611 1.665 0.000) 2.317 3.918 ( -3.698 4.092 0.000) 5.515 4.119 ( -3.481 -3.032 0.000) 4.616 4.312 ( -1.723 -4.318 0.000) 4.649 4.448 ( -2.989 1.216 0.000) 3.227 4.822 ( 3.039 -1.763 0.000) 3.513 5.187 ( -4.917 0.098 0.000) 4.918 6.796 ( 0.221 1.123 0.000) 1.145 6.881 ( -1.354 -2.076 0.000) 2.479 13.262 ( 0.620 -0.684 0.000) 0.923 13.462 ( 2.457 4.549 0.000) 5.170 13.542 ( -3.216 0.291 0.000) 3.229 13.624 ( 3.264 4.331 0.000) 5.424 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 10.120 -5.586 0.000) 11.559 0.987 ( 12.014 -6.358 0.000) 13.592 1.486 ( 1.811 -0.548 0.000) 1.892 1.521 ( -0.282 -2.312 0.000) 2.330 1.600 ( -7.658 3.875 0.000) 8.582 1.782 ( -1.061 1.409 0.000) 1.764 1.892 ( 2.245 -4.114 0.000) 4.687 1.907 ( 10.621 -11.064 0.000) 15.336 2.156 ( -0.585 0.848 0.000) 1.030 2.173 ( -2.315 2.407 0.000) 3.339 2.278 ( 1.354 -3.940 0.000) 4.166 2.466 ( 4.363 -6.055 0.000) 7.463 2.543 ( -2.086 6.413 0.000) 6.744 2.665 ( 2.826 1.342 0.000) 3.129 2.914 ( -0.895 -1.155 0.000) 1.461 3.026 ( -3.402 1.920 0.000) 3.906 3.494 ( 3.181 1.613 0.000) 3.567 3.545 ( 3.210 -0.354 0.000) 3.229 3.817 ( -2.180 3.535 0.000) 4.153 4.056 ( -6.800 -1.938 0.000) 7.071 4.327 ( 0.844 -1.293 0.000) 1.544 4.416 ( 0.264 2.100 0.000) 2.117 4.902 ( 4.364 -1.039 0.000) 4.486 5.095 ( -5.591 0.176 0.000) 5.594 6.792 ( 0.446 0.632 0.000) 0.774 6.878 ( -1.255 -1.244 0.000) 1.767 13.294 ( 1.608 -1.322 0.000) 2.082 13.438 ( -0.099 3.417 0.000) 3.419 13.488 ( -2.071 0.223 0.000) 2.083 13.628 ( 1.280 1.600 0.000) 2.049 ======================= Grid point 4 (5/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 0.000 -0.000 0.000) 0.000 1.169 ( 0.000 -0.000 0.000) 0.000 1.440 ( -0.000 -0.000 0.000) 0.000 1.483 ( -0.000 -0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 -0.000 0.000) 0.000 1.995 ( 0.000 -0.000 0.000) 0.000 2.032 ( -0.000 0.000 0.000) 0.000 2.124 ( 0.000 -0.000 0.000) 0.000 2.198 ( 0.000 -0.000 0.000) 0.000 2.364 ( 0.000 -0.000 0.000) 0.000 2.388 ( -0.000 0.000 0.000) 0.000 2.607 ( 0.000 -0.000 0.000) 0.000 2.639 ( -0.000 0.000 0.000) 0.000 2.936 ( -0.000 0.000 0.000) 0.000 2.958 ( 0.000 -0.000 0.000) 0.000 3.518 ( 0.000 -0.000 0.000) 0.000 3.573 ( 0.000 -0.000 0.000) 0.000 3.778 ( 0.000 -0.000 0.000) 0.000 3.996 ( -0.000 -0.000 0.000) 0.000 4.359 ( 0.000 -0.000 0.000) 0.000 4.394 ( 0.000 -0.000 0.000) 0.000 4.979 ( 0.000 -0.000 0.000) 0.000 5.012 ( 0.000 -0.000 0.000) 0.000 6.793 ( 0.000 -0.000 0.000) 0.000 6.873 ( 0.000 -0.000 0.000) 0.000 13.329 ( 0.000 -0.000 0.000) 0.000 13.399 ( 0.000 -0.000 0.000) 0.000 13.472 ( 0.000 -0.000 0.000) 0.000 13.629 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/84) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 16.936 0.000 0.000) 16.936 0.643 ( 18.660 0.000 0.000) 18.660 1.015 ( 27.591 0.000 0.000) 27.591 1.422 ( 4.843 0.000 0.000) 4.843 1.439 ( 4.448 0.000 0.000) 4.448 1.755 ( -3.864 -0.000 0.000) 3.864 1.755 ( 1.249 0.000 0.000) 1.249 2.051 ( -3.037 -0.000 0.000) 3.037 2.111 ( 0.149 0.000 0.000) 0.149 2.167 ( -3.596 -0.000 0.000) 3.596 2.282 ( 3.093 0.000 0.000) 3.093 2.346 ( -3.690 -0.000 0.000) 3.690 2.582 ( 6.694 0.000 0.000) 6.694 2.712 ( -1.643 -0.000 0.000) 1.643 2.925 ( -2.390 -0.000 0.000) 2.390 3.111 ( -3.000 -0.000 0.000) 3.000 3.425 ( 6.995 0.000 0.000) 6.995 3.554 ( 0.131 0.000 0.000) 0.131 3.985 ( -4.048 -0.000 0.000) 4.048 4.011 ( -2.837 -0.000 0.000) 2.837 4.237 ( 2.226 0.000 0.000) 2.226 4.467 ( 0.533 0.000 0.000) 0.533 4.801 ( 4.082 0.000 0.000) 4.082 5.188 ( -4.895 -0.000 0.000) 4.895 6.833 ( -0.613 0.000 0.000) 0.613 6.833 ( 0.004 0.000 0.000) 0.004 13.253 ( 0.289 0.000 0.000) 0.289 13.510 ( 0.649 0.000 0.000) 0.649 13.545 ( -3.175 -0.000 0.000) 3.175 13.718 ( -1.576 -0.000 0.000) 1.576 ======================= Grid point 11 (7/84) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 15.556 -2.629 0.000) 15.777 0.922 ( 16.869 3.346 0.000) 17.197 1.439 ( 12.401 -1.882 0.000) 12.543 1.483 ( 0.939 -0.240 0.000) 0.969 1.596 ( 10.107 -10.149 0.000) 14.323 1.694 ( -1.719 -0.032 0.000) 1.719 1.760 ( 1.037 1.228 0.000) 1.607 1.966 ( -2.740 5.222 0.000) 5.897 2.120 ( -1.023 -1.596 0.000) 1.896 2.148 ( 0.012 -4.173 0.000) 4.173 2.279 ( -1.877 2.634 0.000) 3.235 2.371 ( 4.355 -2.802 0.000) 5.178 2.651 ( -3.354 2.434 0.000) 4.144 2.676 ( 3.925 -0.109 0.000) 3.927 2.894 ( -1.422 -0.490 0.000) 1.504 3.061 ( -2.247 0.834 0.000) 2.397 3.534 ( 5.110 -0.162 0.000) 5.112 3.544 ( 0.425 1.773 0.000) 1.823 3.901 ( -3.558 2.563 0.000) 4.385 3.990 ( -2.981 -2.655 0.000) 3.992 4.274 ( 0.626 -2.050 0.000) 2.143 4.449 ( -1.947 0.692 0.000) 2.066 4.885 ( 5.420 -0.333 0.000) 5.430 5.098 ( -5.507 0.074 0.000) 5.507 6.805 ( -1.042 0.362 0.000) 1.103 6.857 ( 1.087 -0.459 0.000) 1.180 13.268 ( 1.108 -0.621 0.000) 1.270 13.485 ( -3.536 0.394 0.000) 3.558 13.508 ( -0.121 1.126 0.000) 1.133 13.673 ( -1.606 1.660 0.000) 2.310 ======================= Grid point 12 (8/84) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 12.599 3.030 0.000) 12.958 1.152 ( 12.803 -0.521 0.000) 12.813 1.426 ( -5.262 1.687 0.000) 5.526 1.493 ( -1.871 2.052 0.000) 2.777 1.614 ( 0.168 3.251 0.000) 3.255 1.790 ( 0.900 -2.981 0.000) 3.114 1.892 ( 1.127 1.777 0.000) 2.104 2.020 ( 14.641 -8.624 0.000) 16.992 2.107 ( -3.003 -2.078 0.000) 3.651 2.176 ( -1.809 1.659 0.000) 2.455 2.244 ( 0.459 -2.417 0.000) 2.460 2.491 ( 3.950 -0.519 0.000) 3.984 2.547 ( -3.326 1.609 0.000) 3.695 2.706 ( -0.021 1.152 0.000) 1.152 2.899 ( 0.941 -1.635 0.000) 1.887 3.012 ( -1.254 2.682 0.000) 2.961 3.525 ( -1.246 0.763 0.000) 1.461 3.584 ( 0.581 0.610 0.000) 0.842 3.812 ( -2.363 2.867 0.000) 3.715 3.988 ( 1.223 -0.940 0.000) 1.543 4.308 ( -0.680 -3.297 0.000) 3.366 4.393 ( -4.081 -0.341 0.000) 4.095 4.982 ( 4.303 0.216 0.000) 4.308 5.011 ( -3.111 -0.074 0.000) 3.111 6.788 ( -0.935 -0.269 0.000) 0.973 6.883 ( 2.069 0.584 0.000) 2.150 13.301 ( 0.986 -1.409 0.000) 1.720 13.420 ( -3.065 0.891 0.000) 3.192 13.488 ( -0.224 1.128 0.000) 1.150 13.633 ( -1.858 0.282 0.000) 1.879 ======================= Grid point 13 (9/84) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -5.674 9.627 0.000) 11.175 1.170 ( 0.309 11.455 0.000) 11.459 1.425 ( 3.202 -3.709 0.000) 4.899 1.520 ( 7.341 -3.236 0.000) 8.023 1.590 ( 1.396 3.349 0.000) 3.629 1.809 ( 2.534 3.008 0.000) 3.933 1.948 ( -0.336 -4.146 0.000) 4.160 2.067 ( -3.210 -1.951 0.000) 3.756 2.078 ( -1.445 6.510 0.000) 6.669 2.209 ( 0.120 -0.419 0.000) 0.436 2.352 ( -0.468 -2.377 0.000) 2.423 2.379 ( -1.066 -0.138 0.000) 1.075 2.607 ( -1.034 -1.711 0.000) 1.999 2.657 ( 1.453 6.225 0.000) 6.392 2.942 ( 0.708 0.280 0.000) 0.761 2.986 ( 2.950 -0.198 0.000) 2.957 3.470 ( -4.868 -0.500 0.000) 4.893 3.551 ( -2.925 0.400 0.000) 2.953 3.774 ( 0.364 0.491 0.000) 0.611 4.072 ( 6.905 -0.497 0.000) 6.923 4.309 ( -2.887 -2.809 0.000) 4.028 4.352 ( -2.781 -3.116 0.000) 4.177 4.927 ( -3.501 0.866 0.000) 3.607 5.091 ( 5.850 -0.069 0.000) 5.851 6.780 ( -0.487 -0.350 0.000) 0.600 6.911 ( 2.523 1.393 0.000) 2.882 13.310 ( -2.025 -0.704 0.000) 2.144 13.375 ( -1.995 -0.847 0.000) 2.167 13.489 ( 1.834 0.378 0.000) 1.872 13.601 ( -2.366 -0.784 0.000) 2.492 ======================= Grid point 14 (10/84) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -7.825 12.612 0.000) 14.842 0.961 ( -4.688 14.586 0.000) 15.321 1.454 ( -2.181 4.157 0.000) 4.694 1.533 ( -3.622 5.381 0.000) 6.487 1.711 ( 7.516 -3.628 0.000) 8.346 1.854 ( 5.084 2.799 0.000) 5.804 1.861 ( -2.921 4.067 0.000) 5.007 1.957 ( -0.832 8.670 0.000) 8.710 2.135 ( 2.366 -5.535 0.000) 6.020 2.180 ( -1.529 1.404 0.000) 2.076 2.250 ( -5.183 -0.702 0.000) 5.231 2.413 ( -6.080 -0.527 0.000) 6.103 2.520 ( -1.891 2.319 0.000) 2.992 2.636 ( 0.190 3.926 0.000) 3.931 2.951 ( 1.834 0.904 0.000) 2.044 3.070 ( 3.915 -1.448 0.000) 4.174 3.392 ( -5.837 -1.697 0.000) 6.079 3.490 ( -3.522 -0.246 0.000) 3.530 3.821 ( 3.394 -3.112 0.000) 4.605 4.140 ( -0.755 -0.485 0.000) 0.898 4.320 ( -4.033 -2.834 0.000) 4.930 4.407 ( 9.471 -3.468 0.000) 10.085 4.869 ( -1.320 1.643 0.000) 2.108 5.185 ( 4.956 -0.066 0.000) 4.956 6.781 ( 0.168 -0.256 0.000) 0.307 6.930 ( 2.085 2.024 0.000) 2.906 13.272 ( -2.577 -0.539 0.000) 2.633 13.349 ( -4.368 -2.969 0.000) 5.281 13.534 ( 2.852 -0.261 0.000) 2.864 13.570 ( -2.507 -1.086 0.000) 2.732 ======================= Grid point 15 (11/84) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( -5.648 14.792 0.000) 15.834 0.697 ( -3.648 17.150 0.000) 17.534 1.158 ( -10.888 21.322 0.000) 23.941 1.428 ( -2.837 3.322 0.000) 4.369 1.750 ( -0.694 3.009 0.000) 3.087 1.753 ( -0.174 13.715 0.000) 13.716 1.918 ( 3.895 -3.476 0.000) 5.220 1.986 ( 6.938 3.940 0.000) 7.978 2.093 ( -3.109 1.602 0.000) 3.498 2.192 ( -3.216 -3.030 0.000) 4.419 2.245 ( 0.361 -5.699 0.000) 5.710 2.304 ( -3.231 1.699 0.000) 3.650 2.462 ( -7.437 -2.655 0.000) 7.897 2.583 ( 0.576 4.231 0.000) 4.269 2.975 ( 1.723 0.512 0.000) 1.798 3.136 ( 2.397 -0.780 0.000) 2.520 3.304 ( -6.008 -1.026 0.000) 6.095 3.459 ( -1.295 -1.257 0.000) 1.805 3.943 ( 5.018 -4.107 0.000) 6.484 4.114 ( -2.641 -1.409 0.000) 2.993 4.265 ( -5.261 -2.278 0.000) 5.733 4.637 ( 9.154 -2.729 0.000) 9.552 4.879 ( 8.183 2.505 0.000) 8.558 5.254 ( 2.985 -0.065 0.000) 2.986 6.792 ( 0.749 -0.304 0.000) 0.808 6.931 ( 1.099 2.422 0.000) 2.659 13.231 ( -6.614 -3.690 0.000) 7.574 13.292 ( -4.718 -1.391 0.000) 4.919 13.535 ( -2.198 -0.771 0.000) 2.329 13.585 ( 1.957 -0.196 0.000) 1.967 ======================= Grid point 16 (12/84) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( -0.000 16.445 0.000) 16.445 0.454 ( -0.000 18.522 0.000) 18.522 0.722 ( -0.000 29.181 0.000) 29.181 1.361 ( -0.000 3.030 0.000) 3.030 1.557 ( -0.000 16.262 0.000) 16.262 1.718 ( -0.000 1.277 0.000) 1.277 1.925 ( -0.000 6.617 0.000) 6.617 2.018 ( 0.000 -5.267 0.000) 5.267 2.138 ( 0.000 -1.285 0.000) 1.285 2.189 ( 0.000 -3.524 0.000) 3.524 2.263 ( 0.000 -0.018 0.000) 0.018 2.279 ( -0.000 1.890 0.000) 1.890 2.377 ( 0.000 -3.000 0.000) 3.000 2.559 ( -0.000 2.236 0.000) 2.236 2.986 ( -0.000 0.388 0.000) 0.388 3.171 ( 0.000 -0.958 0.000) 0.958 3.250 ( 0.000 -0.520 0.000) 0.520 3.462 ( 0.000 -0.867 0.000) 0.867 4.044 ( 0.000 -2.414 0.000) 2.414 4.103 ( 0.000 -2.062 0.000) 2.062 4.231 ( 0.000 -1.452 0.000) 1.452 4.716 ( 0.000 -1.336 0.000) 1.336 5.066 ( 0.000 -3.936 0.000) 3.936 5.282 ( 0.000 -0.021 0.000) 0.021 6.808 ( 0.000 -0.692 0.000) 0.692 6.912 ( -0.000 2.249 0.000) 2.249 13.124 ( 0.000 -0.400 0.000) 0.400 13.262 ( -0.000 0.601 0.000) 0.601 13.518 ( 0.000 -0.178 0.000) 0.178 13.604 ( 0.000 -0.125 0.000) 0.125 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 14.233 0.000 0.000) 14.233 1.202 ( 12.063 0.000 0.000) 12.063 1.496 ( 1.118 0.000 0.000) 1.118 1.550 ( 3.359 0.000 0.000) 3.359 1.644 ( -2.273 -0.000 0.000) 2.273 1.679 ( 1.331 0.000 0.000) 1.331 1.898 ( 14.118 0.000 0.000) 14.118 1.957 ( -1.792 -0.000 0.000) 1.792 2.079 ( -2.369 -0.000 0.000) 2.369 2.133 ( 1.380 0.000 0.000) 1.380 2.267 ( -1.043 -0.000 0.000) 1.043 2.459 ( 7.361 0.000 0.000) 7.361 2.591 ( -4.723 -0.000 0.000) 4.723 2.705 ( -0.059 -0.000 0.000) 0.059 2.878 ( -0.044 -0.000 0.000) 0.044 3.047 ( -0.207 -0.000 0.000) 0.207 3.540 ( -2.364 -0.000 0.000) 2.364 3.592 ( 1.486 0.000 0.000) 1.486 3.877 ( -0.593 -0.000 0.000) 0.593 3.956 ( -0.229 -0.000 0.000) 0.229 4.256 ( -1.094 -0.000 0.000) 1.094 4.386 ( -5.611 -0.000 0.000) 5.611 4.985 ( 6.316 0.000 0.000) 6.316 5.010 ( -4.748 -0.000 0.000) 4.748 6.785 ( -1.055 -0.000 0.000) 1.055 6.891 ( 2.636 0.000 0.000) 2.636 13.283 ( 0.804 0.000 0.000) 0.804 13.430 ( -3.139 -0.000 0.000) 3.139 13.505 ( -0.706 -0.000 0.000) 0.706 13.637 ( -3.033 -0.000 0.000) 3.033 ======================= Grid point 20 (14/84) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 5.257 3.038 0.000) 6.072 1.353 ( 7.778 -2.178 0.000) 8.077 1.464 ( 1.794 9.643 0.000) 9.809 1.543 ( 1.674 7.275 0.000) 7.465 1.630 ( 1.771 -2.127 0.000) 2.768 1.731 ( -0.113 -6.921 0.000) 6.922 1.936 ( 0.594 1.140 0.000) 1.286 2.010 ( -4.376 -2.342 0.000) 4.963 2.148 ( -1.337 -1.018 0.000) 1.680 2.170 ( 9.798 -2.724 0.000) 10.169 2.253 ( 0.541 1.271 0.000) 1.381 2.470 ( -6.256 0.799 0.000) 6.306 2.603 ( 6.234 3.401 0.000) 7.102 2.715 ( 2.777 -1.736 0.000) 3.274 2.899 ( 1.478 -1.760 0.000) 2.298 3.040 ( 0.629 2.123 0.000) 2.214 3.467 ( -5.817 0.110 0.000) 5.818 3.572 ( -3.235 0.914 0.000) 3.362 3.851 ( 1.453 5.661 0.000) 5.845 4.016 ( 4.466 -4.754 0.000) 6.523 4.237 ( -3.299 -1.732 0.000) 3.726 4.283 ( -6.563 -2.172 0.000) 6.913 4.940 ( -3.384 0.222 0.000) 3.392 5.091 ( 6.050 0.039 0.000) 6.050 6.775 ( -0.144 -0.082 0.000) 0.166 6.936 ( 2.979 0.620 0.000) 3.043 13.280 ( -2.131 -0.884 0.000) 2.307 13.380 ( -2.497 0.377 0.000) 2.525 13.501 ( 1.119 0.433 0.000) 1.199 13.587 ( -2.935 -0.347 0.000) 2.956 ======================= Grid point 21 (15/84) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( -3.036 12.588 0.000) 12.949 1.291 ( -3.189 11.506 0.000) 11.940 1.498 ( 3.707 1.348 0.000) 3.944 1.603 ( 5.858 -2.787 0.000) 6.487 1.671 ( 4.557 3.903 0.000) 6.000 1.836 ( 2.072 -5.994 0.000) 6.342 1.932 ( -0.215 1.620 0.000) 1.634 1.975 ( -2.382 -4.483 0.000) 5.077 2.118 ( -2.324 0.081 0.000) 2.326 2.201 ( -0.417 3.554 0.000) 3.579 2.269 ( -6.270 -1.488 0.000) 6.444 2.377 ( 0.632 2.829 0.000) 2.898 2.606 ( 0.335 3.688 0.000) 3.703 2.801 ( 5.876 5.880 0.000) 8.313 2.962 ( 2.397 -1.618 0.000) 2.892 3.038 ( 2.770 0.324 0.000) 2.789 3.362 ( -6.353 -0.775 0.000) 6.400 3.485 ( -5.196 0.207 0.000) 5.200 3.818 ( 1.963 3.628 0.000) 4.125 4.120 ( -2.484 -0.869 0.000) 2.632 4.232 ( -2.524 -4.526 0.000) 5.182 4.260 ( 3.308 -7.892 0.000) 8.557 4.892 ( -1.670 0.429 0.000) 1.725 5.185 ( 4.895 0.026 0.000) 4.895 6.780 ( 0.602 0.075 0.000) 0.607 6.972 ( 2.494 1.350 0.000) 2.836 13.233 ( -4.929 -1.658 0.000) 5.200 13.336 ( -2.109 0.514 0.000) 2.171 13.532 ( 1.914 0.097 0.000) 1.917 13.551 ( -1.417 -0.613 0.000) 1.544 ======================= Grid point 22 (16/84) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -2.471 15.693 0.000) 15.886 1.079 ( -2.905 14.503 0.000) 14.791 1.494 ( -0.576 2.797 0.000) 2.856 1.586 ( -0.875 11.982 0.000) 12.014 1.768 ( 4.516 -3.757 0.000) 5.874 1.856 ( -1.407 3.419 0.000) 3.698 1.950 ( 2.919 -1.503 0.000) 3.283 2.045 ( 2.443 -2.889 0.000) 3.783 2.080 ( -4.503 -4.760 0.000) 6.552 2.152 ( -3.307 1.045 0.000) 3.468 2.159 ( -0.397 2.932 0.000) 2.958 2.350 ( -0.422 3.370 0.000) 3.397 2.519 ( -3.338 6.020 0.000) 6.883 2.755 ( 1.842 10.364 0.000) 10.526 2.995 ( 1.843 1.187 0.000) 2.192 3.115 ( 3.094 -1.370 0.000) 3.384 3.277 ( -5.104 -1.092 0.000) 5.220 3.422 ( -2.787 -1.850 0.000) 3.345 3.859 ( 4.297 -1.857 0.000) 4.681 4.066 ( -4.633 -2.370 0.000) 5.204 4.198 ( -4.266 -2.906 0.000) 5.161 4.495 ( 6.986 -9.208 0.000) 11.558 4.886 ( 1.473 -0.614 0.000) 1.596 5.252 ( 2.911 -0.108 0.000) 2.913 6.791 ( 0.811 0.144 0.000) 0.824 6.985 ( 1.352 2.013 0.000) 2.425 13.163 ( -5.523 -1.753 0.000) 5.795 13.299 ( -1.293 0.681 0.000) 1.462 13.522 ( -1.287 -0.399 0.000) 1.348 13.581 ( 1.956 -0.167 0.000) 1.964 ======================= Grid point 23 (17/84) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -0.000 16.478 0.000) 16.478 0.868 ( -0.000 16.175 0.000) 16.175 1.352 ( -0.000 22.405 0.000) 22.405 1.446 ( -0.000 3.654 0.000) 3.654 1.788 ( -0.000 4.379 0.000) 4.379 1.856 ( 0.000 -1.084 0.000) 1.084 1.947 ( -0.000 5.427 0.000) 5.427 2.047 ( 0.000 -1.333 0.000) 1.333 2.098 ( 0.000 -0.969 0.000) 0.969 2.127 ( -0.000 1.021 0.000) 1.021 2.202 ( 0.000 -6.760 0.000) 6.760 2.292 ( -0.000 3.946 0.000) 3.946 2.404 ( -0.000 4.936 0.000) 4.936 2.659 ( -0.000 7.402 0.000) 7.402 3.000 ( -0.000 0.946 0.000) 0.946 3.152 ( 0.000 -0.601 0.000) 0.601 3.235 ( 0.000 -0.739 0.000) 0.739 3.427 ( 0.000 -2.111 0.000) 2.111 3.962 ( 0.000 -4.135 0.000) 4.135 4.040 ( 0.000 -2.979 0.000) 2.979 4.185 ( 0.000 -2.210 0.000) 2.210 4.644 ( 0.000 -5.642 0.000) 5.642 4.952 ( 0.000 -4.638 0.000) 4.638 5.280 ( 0.000 -0.163 0.000) 0.163 6.799 ( 0.000 -0.097 0.000) 0.097 6.970 ( -0.000 2.411 0.000) 2.411 13.113 ( 0.000 -0.458 0.000) 0.458 13.279 ( -0.000 0.745 0.000) 0.745 13.513 ( 0.000 -0.226 0.000) 0.226 13.600 ( 0.000 -0.191 0.000) 0.191 ======================= Grid point 28 (18/84) ======================= q-point: ( 0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 3.155 0.000 0.000) 3.155 1.475 ( 5.053 0.000 0.000) 5.053 1.540 ( -1.356 -0.000 0.000) 1.356 1.542 ( -4.188 -0.000 0.000) 4.188 1.685 ( 4.644 0.000 0.000) 4.644 1.736 ( 6.555 0.000 0.000) 6.555 1.920 ( -4.073 -0.000 0.000) 4.073 1.934 ( -0.929 -0.000 0.000) 0.929 2.102 ( -3.625 -0.000 0.000) 3.625 2.228 ( -3.533 -0.000 0.000) 3.533 2.271 ( 0.229 0.000 0.000) 0.229 2.423 ( 2.697 0.000 0.000) 2.697 2.710 ( 3.014 0.000 0.000) 3.014 2.823 ( 10.649 0.000 0.000) 10.649 2.912 ( 1.441 0.000 0.000) 1.441 3.067 ( 0.864 0.000 0.000) 0.864 3.354 ( -6.906 -0.000 0.000) 6.906 3.493 ( -6.328 -0.000 0.000) 6.328 3.989 ( 5.312 0.000 0.000) 5.312 4.004 ( 2.718 0.000 0.000) 2.718 4.128 ( -8.227 -0.000 0.000) 8.227 4.186 ( -2.706 -0.000 0.000) 2.706 4.896 ( -1.930 -0.000 0.000) 1.930 5.185 ( 4.810 0.000 0.000) 4.810 6.781 ( 0.756 0.000 0.000) 0.756 6.989 ( 2.620 0.000 0.000) 2.620 13.213 ( -4.744 -0.000 0.000) 4.744 13.344 ( -2.080 -0.000 0.000) 2.080 13.537 ( 2.551 0.000 0.000) 2.551 13.540 ( -2.146 -0.000 0.000) 2.146 ======================= Grid point 30 (19/84) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 0.141 12.930 0.000) 12.931 1.376 ( -1.946 11.047 0.000) 11.217 1.510 ( -0.579 -1.940 0.000) 2.024 1.634 ( 2.355 -7.125 0.000) 7.505 1.774 ( 1.392 1.527 0.000) 2.066 1.825 ( 4.342 -3.181 0.000) 5.382 1.893 ( -0.561 -3.776 0.000) 3.818 1.927 ( -0.195 -0.541 0.000) 0.576 2.031 ( -4.758 -0.481 0.000) 4.782 2.129 ( -6.369 -1.418 0.000) 6.525 2.263 ( 0.798 2.603 0.000) 2.723 2.471 ( 3.527 3.953 0.000) 5.297 2.705 ( 1.911 9.103 0.000) 9.302 2.938 ( 1.712 1.793 0.000) 2.479 2.992 ( 5.653 -2.308 0.000) 6.106 3.081 ( 1.916 -0.025 0.000) 1.917 3.257 ( -4.534 -0.542 0.000) 4.566 3.388 ( -5.329 -0.752 0.000) 5.382 3.926 ( 2.080 8.250 0.000) 8.508 4.019 ( -5.361 -1.058 0.000) 5.464 4.144 ( -2.481 -1.505 0.000) 2.902 4.218 ( 4.165 -12.982 0.000) 13.634 4.875 ( -0.548 -0.190 0.000) 0.580 5.250 ( 2.715 -0.068 0.000) 2.716 6.795 ( 0.803 0.116 0.000) 0.811 7.020 ( 1.501 0.800 0.000) 1.701 13.138 ( -3.962 -0.460 0.000) 3.988 13.311 ( -1.376 0.305 0.000) 1.410 13.515 ( -0.952 -0.146 0.000) 0.963 13.578 ( 1.897 -0.061 0.000) 1.898 ======================= Grid point 31 (20/84) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -0.000 16.217 0.000) 16.217 1.215 ( -0.000 12.757 0.000) 12.757 1.510 ( -0.000 1.092 0.000) 1.092 1.702 ( -0.000 4.590 0.000) 4.590 1.759 ( 0.000 -2.633 0.000) 2.633 1.903 ( -0.000 4.548 0.000) 4.548 1.913 ( 0.000 -6.273 0.000) 6.273 1.990 ( 0.000 -2.972 0.000) 2.972 1.994 ( 0.000 -7.513 0.000) 7.513 2.088 ( 0.000 -1.531 0.000) 1.531 2.229 ( -0.000 4.682 0.000) 4.682 2.440 ( -0.000 6.515 0.000) 6.515 2.583 ( -0.000 10.569 0.000) 10.569 2.892 ( -0.000 8.537 0.000) 8.537 3.031 ( -0.000 1.373 0.000) 1.373 3.129 ( 0.000 -1.790 0.000) 1.790 3.219 ( 0.000 -0.484 0.000) 0.484 3.365 ( 0.000 -2.753 0.000) 2.753 3.903 ( -0.000 1.321 0.000) 1.321 3.976 ( 0.000 -2.112 0.000) 2.112 4.136 ( 0.000 -1.674 0.000) 1.674 4.419 ( 0.000 -12.827 0.000) 12.827 4.882 ( 0.000 -1.355 0.000) 1.355 5.275 ( 0.000 -0.201 0.000) 0.201 6.801 ( -0.000 0.149 0.000) 0.149 7.019 ( -0.000 1.552 0.000) 1.552 13.104 ( 0.000 -0.276 0.000) 0.276 13.295 ( -0.000 0.482 0.000) 0.482 13.509 ( 0.000 -0.141 0.000) 0.141 13.596 ( 0.000 -0.146 0.000) 0.146 ======================= Grid point 39 (21/84) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 0.000 -0.000 0.000) 0.000 1.462 ( -0.000 0.000 0.000) 0.000 1.514 ( -0.000 0.000 0.000) 0.000 1.523 ( 0.000 -0.000 0.000) 0.000 1.794 ( 0.000 -0.000 0.000) 0.000 1.819 ( 0.000 -0.000 0.000) 0.000 1.884 ( 0.000 -0.000 0.000) 0.000 1.950 ( 0.000 -0.000 0.000) 0.000 1.972 ( 0.000 -0.000 0.000) 0.000 2.056 ( 0.000 -0.000 0.000) 0.000 2.285 ( 0.000 -0.000 0.000) 0.000 2.528 ( 0.000 -0.000 0.000) 0.000 2.816 ( 0.000 -0.000 0.000) 0.000 2.927 ( 0.000 -0.000 0.000) 0.000 3.048 ( 0.000 -0.000 0.000) 0.000 3.097 ( 0.000 -0.000 0.000) 0.000 3.214 ( 0.000 -0.000 0.000) 0.000 3.325 ( 0.000 -0.000 0.000) 0.000 3.950 ( 0.000 -0.000 0.000) 0.000 4.075 ( 0.000 -0.000 0.000) 0.000 4.104 ( -0.000 0.000 0.000) 0.000 4.115 ( 0.000 -0.000 0.000) 0.000 4.869 ( 0.000 -0.000 0.000) 0.000 5.273 ( 0.000 -0.000 0.000) 0.000 6.803 ( 0.000 -0.000 0.000) 0.000 7.038 ( 0.000 -0.000 0.000) 0.000 13.101 ( 0.000 -0.000 0.000) 0.000 13.301 ( 0.000 -0.000 0.000) 0.000 13.507 ( 0.000 -0.000 0.000) 0.000 13.594 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 69 (22/84) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 0.000 0.000 16.798) 16.798 0.340 ( 0.000 0.000 17.887) 17.887 0.499 ( 0.000 0.000 26.164) 26.164 1.319 ( 0.000 0.000 -1.257) 1.257 1.327 ( 0.000 0.000 0.271) 0.271 1.719 ( 0.000 0.000 0.410) 0.410 1.796 ( 0.000 0.000 -3.126) 3.126 2.039 ( 0.000 0.000 -5.309) 5.309 2.103 ( 0.000 0.000 -4.717) 4.717 2.231 ( 0.000 0.000 -0.678) 0.678 2.251 ( 0.000 0.000 -0.856) 0.856 2.330 ( 0.000 0.000 -3.651) 3.651 2.336 ( 0.000 0.000 4.083) 4.083 2.447 ( 0.000 0.000 -2.065) 2.065 3.230 ( 0.000 0.000 4.578) 4.578 3.272 ( 0.000 0.000 1.567) 1.567 3.462 ( 0.000 0.000 -0.995) 0.995 3.725 ( 0.000 0.000 -2.333) 2.333 4.124 ( 0.000 0.000 1.421) 1.421 4.133 ( 0.000 0.000 0.507) 0.507 4.135 ( 0.000 0.000 0.692) 0.692 4.244 ( 0.000 0.000 -0.494) 0.494 4.797 ( 0.000 0.000 1.723) 1.723 5.253 ( 0.000 0.000 -2.894) 2.894 6.858 ( 0.000 0.000 -0.196) 0.196 6.862 ( 0.000 0.000 -0.231) 0.231 13.135 ( 0.000 0.000 0.638) 0.638 13.248 ( 0.000 0.000 -0.666) 0.666 13.497 ( 0.000 0.000 0.770) 0.770 13.658 ( 0.000 0.000 -1.083) 1.083 ======================= Grid point 70 (23/84) ======================= q-point: ( 0.12 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 8.104 -6.359 10.450) 14.673 0.481 ( 10.365 -6.078 12.083) 17.040 0.854 ( 20.108 -13.612 16.297) 29.244 1.369 ( 3.309 -1.646 -0.108) 3.697 1.406 ( 2.840 -9.438 -1.253) 9.935 1.724 ( 0.685 0.778 -0.315) 1.084 1.809 ( -2.299 -4.914 -2.830) 6.119 1.999 ( -0.935 5.013 -5.320) 7.369 2.083 ( -1.198 0.595 -3.395) 3.649 2.187 ( -3.210 0.206 -1.175) 3.425 2.258 ( 1.481 -1.233 -2.082) 2.837 2.358 ( 2.008 1.949 -2.478) 3.738 2.463 ( 7.651 0.974 -1.013) 7.779 2.523 ( 5.783 -2.979 -2.446) 6.950 3.165 ( -4.105 1.796 2.138) 4.964 3.237 ( -10.646 9.367 12.164) 18.682 3.348 ( 4.781 0.269 3.031) 5.667 3.514 ( 1.858 5.286 0.928) 5.679 4.034 ( -3.975 2.169 1.311) 4.714 4.124 ( -1.555 -2.031 0.176) 2.564 4.251 ( 0.083 -5.896 -0.762) 5.946 4.437 ( -1.593 -8.706 -6.931) 11.241 4.795 ( 0.018 -1.616 2.667) 3.118 5.230 ( -2.674 -0.054 -2.658) 3.771 6.820 ( -1.091 1.342 0.644) 1.845 6.869 ( -1.037 -2.124 -0.412) 2.400 13.250 ( 0.377 -0.007 -0.424) 0.567 13.365 ( 13.904 5.292 -9.254) 17.520 13.510 ( 0.947 -0.896 -0.531) 1.408 13.635 ( -0.713 2.167 -0.583) 2.354 ======================= Grid point 71 (24/84) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 13.070 -7.292 3.083) 15.281 0.747 ( 11.384 -6.398 7.901) 15.263 1.332 ( 15.831 -10.212 9.022) 20.888 1.451 ( 2.967 -2.481 -0.663) 3.925 1.604 ( 4.185 -12.553 -1.165) 13.283 1.731 ( 0.208 -1.033 -1.464) 1.804 1.780 ( -5.889 -1.836 -0.718) 6.210 1.914 ( -1.235 4.947 -2.797) 5.816 2.086 ( 2.154 -0.081 -3.257) 3.906 2.176 ( -0.693 -3.950 -2.348) 4.647 2.283 ( 0.727 1.324 0.016) 1.510 2.360 ( 0.593 -1.041 -0.394) 1.261 2.566 ( 5.708 1.779 -1.164) 6.091 2.614 ( 3.495 0.796 0.149) 3.587 3.022 ( -4.948 3.362 6.624) 8.925 3.095 ( -4.021 1.019 0.013) 4.148 3.439 ( 5.866 1.358 0.999) 6.104 3.509 ( 1.900 1.280 0.842) 2.441 3.928 ( -3.971 3.912 1.100) 5.681 4.113 ( -4.186 -2.928 -0.769) 5.166 4.303 ( -0.794 -3.461 -0.738) 3.626 4.431 ( -0.910 1.318 -1.748) 2.371 4.840 ( 2.633 -1.620 1.882) 3.619 5.168 ( -4.541 -0.039 -1.989) 4.958 6.798 ( -0.078 0.899 0.246) 0.935 6.873 ( -1.386 -1.960 -0.752) 2.516 13.264 ( 0.981 -0.500 0.141) 1.110 13.435 ( 3.897 4.472 -3.029) 6.661 13.527 ( -0.934 -0.228 -1.006) 1.391 13.603 ( 0.883 2.402 -1.508) 2.971 ======================= Grid point 72 (25/84) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 10.734 -5.816 3.372) 12.666 1.004 ( 10.556 -5.482 3.334) 12.353 1.451 ( -3.393 -0.789 -3.346) 4.830 1.552 ( 0.243 0.094 2.488) 2.502 1.620 ( -5.352 1.259 1.554) 5.714 1.759 ( 0.855 0.433 -1.613) 1.877 1.879 ( 3.180 -5.217 -1.516) 6.295 1.947 ( 9.625 -7.911 3.815) 13.030 2.104 ( 0.939 1.942 -2.676) 3.437 2.213 ( -2.360 -1.772 0.880) 3.080 2.277 ( 0.664 -2.915 0.428) 3.020 2.430 ( 3.380 -2.480 -2.422) 4.842 2.570 ( -0.279 2.793 1.924) 3.403 2.659 ( 2.588 1.709 -0.673) 3.174 2.946 ( -2.045 0.067 2.848) 3.507 3.018 ( -3.176 1.698 -0.701) 3.669 3.494 ( 3.230 1.481 0.119) 3.556 3.552 ( 2.794 -0.175 0.640) 2.872 3.824 ( -2.536 3.479 0.709) 4.363 4.039 ( -6.668 -1.375 -1.762) 7.033 4.328 ( 1.257 -1.170 0.111) 1.721 4.412 ( 0.312 1.881 -0.503) 1.972 4.912 ( 3.855 -1.008 1.034) 4.116 5.085 ( -5.086 0.064 -1.032) 5.190 6.793 ( 0.340 0.513 0.139) 0.631 6.869 ( -1.242 -1.209 -0.856) 1.933 13.296 ( 1.675 -1.029 0.271) 1.985 13.427 ( 0.322 2.775 -1.064) 2.990 13.494 ( -1.728 0.396 0.520) 1.848 13.604 ( 1.126 1.163 -2.232) 2.757 ======================= Grid point 73 (26/84) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 0.000 -0.000 4.393) 4.393 1.183 ( 0.000 -0.000 1.311) 1.311 1.370 ( 0.000 -0.000 -4.772) 4.772 1.490 ( 0.000 -0.000 0.714) 0.714 1.593 ( 0.000 -0.000 4.027) 4.027 1.758 ( 0.000 -0.000 -0.327) 0.327 1.992 ( 0.000 -0.000 -0.212) 0.212 2.013 ( -0.000 0.000 -2.134) 2.134 2.143 ( 0.000 -0.000 1.813) 1.813 2.205 ( 0.000 -0.000 0.567) 0.567 2.368 ( 0.000 -0.000 0.336) 0.336 2.388 ( -0.000 0.000 0.530) 0.530 2.608 ( 0.000 -0.000 -0.113) 0.113 2.635 ( -0.000 0.000 -0.455) 0.455 2.940 ( 0.000 -0.000 0.443) 0.443 2.966 ( 0.000 -0.000 0.729) 0.729 3.519 ( 0.000 -0.000 0.157) 0.157 3.577 ( 0.000 -0.000 0.398) 0.398 3.780 ( -0.000 -0.000 0.255) 0.255 3.978 ( -0.000 -0.000 -1.917) 1.917 4.361 ( -0.000 -0.000 0.173) 0.173 4.391 ( -0.000 -0.000 -0.254) 0.254 4.980 ( 0.000 -0.000 0.157) 0.157 5.011 ( 0.000 -0.000 -0.100) 0.100 6.794 ( 0.000 -0.000 0.115) 0.115 6.865 ( 0.000 -0.000 -0.860) 0.860 13.327 ( 0.000 -0.000 -0.129) 0.129 13.400 ( 0.000 -0.000 0.072) 0.072 13.477 ( 0.000 -0.000 0.556) 0.556 13.607 ( 0.000 -0.000 -2.178) 2.178 ======================= Grid point 79 (27/84) ======================= q-point: ( 0.12 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 16.405 0.000 3.121) 16.699 0.717 ( 16.665 0.000 7.385) 18.228 1.160 ( 22.890 0.000 12.488) 26.075 1.417 ( 5.377 0.000 -0.581) 5.408 1.430 ( 3.417 0.000 -1.369) 3.681 1.720 ( -3.056 -0.000 -3.167) 4.401 1.759 ( 1.074 0.000 0.311) 1.118 2.041 ( -1.836 -0.000 -1.209) 2.198 2.046 ( 0.708 0.000 -5.691) 5.735 2.131 ( -3.788 -0.000 -3.320) 5.037 2.278 ( 2.996 0.000 -1.150) 3.209 2.352 ( -1.878 -0.000 0.095) 1.881 2.587 ( 6.538 0.000 0.583) 6.564 2.625 ( 4.340 0.000 -3.268) 5.433 3.089 ( -9.995 -0.000 10.072) 14.189 3.106 ( -3.802 -0.000 -0.312) 3.815 3.448 ( 6.205 0.000 2.129) 6.560 3.553 ( -0.178 -0.000 -0.152) 0.234 3.995 ( -4.290 -0.000 0.991) 4.403 4.015 ( -2.988 -0.000 0.417) 3.017 4.243 ( 2.242 0.000 0.689) 2.345 4.449 ( 1.348 0.000 -1.773) 2.228 4.820 ( 3.434 0.000 1.985) 3.966 5.168 ( -4.489 -0.000 -2.167) 4.985 6.828 ( 0.393 0.000 -0.452) 0.599 6.831 ( -1.372 -0.000 -0.201) 1.386 13.257 ( 0.661 0.000 0.360) 0.753 13.505 ( 0.326 0.000 -4.756) 4.767 13.512 ( 0.439 0.000 0.201) 0.483 13.650 ( 0.175 0.000 -4.573) 4.576 ======================= Grid point 80 (28/84) ======================= q-point: ( 0.25 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 15.768 -2.507 1.091) 16.004 0.978 ( 15.587 2.479 5.560) 16.733 1.446 ( 0.279 1.164 -2.497) 2.769 1.491 ( 7.175 -2.908 2.689) 8.195 1.610 ( 9.099 -6.791 1.733) 11.485 1.705 ( 1.802 -3.993 0.341) 4.394 1.758 ( 2.599 2.662 1.025) 3.859 1.961 ( -1.268 4.994 -0.883) 5.228 2.091 ( -0.326 -3.803 -2.755) 4.708 2.111 ( 0.219 -2.445 -3.008) 3.883 2.301 ( -1.379 2.131 1.715) 3.063 2.364 ( 4.032 -2.559 -0.688) 4.825 2.638 ( -1.068 1.859 -0.338) 2.171 2.676 ( 3.375 -0.092 -0.018) 3.376 2.958 ( -4.512 0.618 5.232) 6.936 3.050 ( -2.154 0.739 -1.039) 2.503 3.536 ( 2.677 1.289 -0.075) 2.972 3.547 ( 2.034 0.139 0.660) 2.143 3.907 ( -3.709 2.598 0.561) 4.564 3.987 ( -3.206 -2.193 -0.273) 3.894 4.280 ( 0.642 -1.883 0.577) 2.072 4.440 ( -1.687 0.574 -0.979) 2.033 4.896 ( 4.886 -0.341 1.052) 5.010 5.086 ( -4.932 0.025 -1.241) 5.086 6.805 ( -0.922 0.347 -0.051) 0.986 6.848 ( 0.942 -0.511 -0.858) 1.373 13.276 ( 1.236 -0.509 0.768) 1.542 13.472 ( -2.393 0.796 -1.384) 2.877 13.509 ( -0.513 0.645 0.121) 0.833 13.636 ( -0.659 1.136 -3.421) 3.664 ======================= Grid point 81 (29/84) ======================= q-point: ( 0.38 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 11.823 -0.574 0.978) 11.877 1.188 ( 12.589 2.292 3.837) 13.359 1.385 ( -3.758 3.171 -2.910) 5.714 1.534 ( -2.914 1.852 2.912) 4.517 1.612 ( 0.390 2.166 -0.282) 2.219 1.772 ( 1.445 -3.136 -1.555) 3.787 1.903 ( 1.415 1.819 0.632) 2.390 2.047 ( 10.705 -6.544 2.305) 12.757 2.112 ( -0.190 -2.854 0.674) 2.939 2.149 ( -0.558 -1.315 -2.420) 2.810 2.259 ( -0.140 -0.316 1.522) 1.561 2.478 ( 4.685 -0.468 -0.821) 4.779 2.557 ( -3.996 1.254 0.688) 4.244 2.701 ( -0.008 1.162 -0.632) 1.323 2.921 ( -0.134 -0.779 2.108) 2.252 3.009 ( -0.708 2.411 -0.235) 2.523 3.524 ( -1.305 0.516 -0.031) 1.403 3.585 ( 0.472 0.444 0.047) 0.650 3.815 ( -2.439 2.907 0.372) 3.812 3.973 ( 0.667 -0.586 -1.456) 1.705 4.311 ( -0.681 -3.180 0.363) 3.273 4.389 ( -3.857 -0.432 -0.388) 3.901 4.983 ( 3.881 0.212 0.144) 3.889 5.010 ( -2.574 -0.094 -0.122) 2.578 6.790 ( -0.771 -0.229 0.183) 0.825 6.873 ( 1.983 0.502 -0.990) 2.273 13.306 ( 0.781 -1.129 0.489) 1.458 13.417 ( -2.659 0.817 -0.305) 2.798 13.490 ( -0.330 0.861 0.210) 0.945 13.610 ( -1.435 0.195 -2.283) 2.703 ======================= Grid point 82 (30/84) ======================= q-point: (-0.50 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -5.944 7.975 0.344) 9.952 1.206 ( -0.026 11.940 3.694) 12.499 1.415 ( 6.400 -3.221 -1.430) 7.306 1.533 ( 5.598 -1.333 1.660) 5.989 1.607 ( 1.072 1.112 1.264) 1.996 1.799 ( 1.931 2.646 -0.961) 3.414 1.947 ( 0.200 -4.142 0.041) 4.147 2.051 ( -1.673 6.065 -2.487) 6.765 2.082 ( -4.385 -0.892 1.562) 4.739 2.225 ( 1.056 -0.605 1.087) 1.632 2.349 ( 0.175 -2.923 -0.035) 2.928 2.401 ( -1.822 1.623 2.042) 3.182 2.592 ( -0.651 -1.449 -1.414) 2.127 2.655 ( 0.705 5.217 -0.250) 5.270 2.953 ( 1.508 -0.144 1.030) 1.832 2.989 ( 2.402 0.339 0.325) 2.447 3.472 ( -4.655 -0.514 0.267) 4.691 3.554 ( -2.967 0.221 0.253) 2.986 3.779 ( 0.618 0.297 0.550) 0.879 4.046 ( 6.441 -0.668 -2.666) 7.003 4.312 ( -3.111 -2.523 0.290) 4.016 4.350 ( -2.671 -3.119 -0.192) 4.110 4.936 ( -2.987 0.851 0.959) 3.251 5.084 ( 5.438 0.024 -0.767) 5.492 6.784 ( -0.287 -0.252 0.424) 0.570 6.901 ( 2.448 1.303 -1.045) 2.963 13.307 ( -2.116 -0.573 -0.181) 2.199 13.376 ( -2.133 -0.758 0.042) 2.264 13.492 ( 1.607 0.222 0.238) 1.639 13.583 ( -1.964 -0.645 -1.706) 2.680 ======================= Grid point 83 (31/84) ======================= q-point: (-0.38 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -8.067 11.585 1.405) 14.187 1.013 ( -3.820 13.790 5.543) 15.346 1.475 ( -0.879 1.935 0.400) 2.162 1.569 ( -1.668 5.653 4.066) 7.161 1.702 ( 6.149 -3.917 -1.031) 7.363 1.807 ( 3.358 4.529 -2.500) 6.167 1.898 ( -2.212 5.055 0.885) 5.589 1.939 ( -1.269 7.535 -0.761) 7.679 2.057 ( -0.729 -2.676 -3.639) 4.576 2.220 ( -2.610 -0.353 0.058) 2.634 2.281 ( -2.915 -0.277 2.575) 3.899 2.397 ( -3.573 1.270 -0.945) 3.908 2.523 ( -3.231 1.325 0.171) 3.496 2.630 ( 0.145 3.241 -0.452) 3.275 2.979 ( 2.085 -0.371 2.443) 3.233 3.067 ( 4.262 -1.271 -0.255) 4.454 3.397 ( -5.466 -1.610 0.598) 5.730 3.496 ( -3.634 -0.545 0.485) 3.706 3.834 ( 3.702 -3.218 1.369) 5.092 4.131 ( 0.661 -0.683 -1.120) 1.469 4.309 ( -3.345 -2.660 -1.082) 4.409 4.388 ( 6.245 -3.225 -1.831) 7.263 4.884 ( -1.329 1.607 1.600) 2.628 5.170 ( 4.647 0.110 -1.582) 4.910 6.787 ( 0.391 -0.142 0.647) 0.770 6.920 ( 2.062 1.927 -1.028) 3.004 13.268 ( -2.882 -0.689 -0.385) 2.988 13.342 ( -4.394 -2.195 -0.681) 4.959 13.527 ( 1.452 -0.102 -0.638) 1.589 13.564 ( -0.780 -1.081 -0.546) 1.441 ======================= Grid point 84 (32/84) ======================= q-point: (-0.25 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -5.436 13.239 4.023) 14.866 0.774 ( -3.375 15.161 7.708) 17.340 1.277 ( -8.865 18.622 10.644) 23.209 1.432 ( -3.008 3.677 0.313) 4.761 1.739 ( 0.130 11.854 -1.582) 11.960 1.755 ( -0.307 5.479 0.021) 5.488 1.868 ( 2.645 -3.968 -5.133) 7.007 1.957 ( 5.350 5.157 -2.311) 7.782 2.050 ( -0.524 -0.695 -3.063) 3.184 2.185 ( -2.310 -2.029 -0.772) 3.170 2.232 ( -2.900 -2.377 -0.986) 3.877 2.339 ( -1.251 1.339 1.851) 2.605 2.439 ( -7.156 -0.654 -1.453) 7.331 2.589 ( -0.014 3.136 -0.304) 3.151 3.039 ( 2.365 -3.701 5.594) 7.112 3.149 ( 3.793 -1.377 1.504) 4.307 3.321 ( -5.521 -1.480 1.657) 5.952 3.459 ( -2.022 -1.297 -0.070) 2.403 3.959 ( 5.160 -3.978 1.688) 6.731 4.119 ( -2.272 -1.395 0.482) 2.710 4.259 ( -5.100 -2.293 -0.649) 5.629 4.574 ( 9.461 -0.743 -6.647) 11.586 4.866 ( 2.827 2.757 -0.007) 3.949 5.233 ( 2.758 0.132 -2.286) 3.585 6.801 ( 0.969 -0.324 0.872) 1.343 6.923 ( 1.152 2.295 -0.868) 2.710 13.219 ( -6.776 -2.973 -1.047) 7.474 13.281 ( -3.482 -0.229 -0.978) 3.624 13.521 ( -1.052 0.024 -0.714) 1.272 13.594 ( 1.485 -1.094 0.264) 1.864 ======================= Grid point 85 (33/84) ======================= q-point: (-0.12 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( -0.000 12.499 8.705) 15.232 0.564 ( -0.000 14.627 10.425) 17.962 0.910 ( -0.000 23.877 16.077) 28.786 1.365 ( -0.000 2.911 0.153) 2.915 1.546 ( -0.000 16.266 -1.519) 16.337 1.720 ( -0.000 1.381 0.235) 1.400 1.896 ( -0.000 6.659 -2.814) 7.229 1.951 ( 0.000 -4.914 -5.918) 7.692 2.102 ( 0.000 -1.216 -3.068) 3.301 2.184 ( 0.000 -3.317 -0.458) 3.348 2.255 ( 0.000 -0.048 -0.817) 0.818 2.310 ( -0.000 1.777 1.344) 2.228 2.343 ( 0.000 -1.914 -1.610) 2.501 2.548 ( -0.000 4.341 -2.295) 4.910 3.145 ( 0.000 -9.154 9.371) 13.100 3.234 ( 0.000 -5.412 7.377) 9.149 3.266 ( 0.000 -0.522 1.562) 1.647 3.453 ( 0.000 -0.833 -0.964) 1.274 4.061 ( 0.000 -2.232 1.732) 2.825 4.110 ( 0.000 -2.058 0.704) 2.176 4.226 ( 0.000 -1.498 -0.553) 1.597 4.645 ( -0.000 4.330 -10.594) 11.445 4.878 ( -0.000 5.330 -6.969) 8.774 5.255 ( -0.000 0.150 -2.727) 2.731 6.822 ( 0.000 -1.053 0.853) 1.355 6.906 ( -0.000 2.158 -0.644) 2.252 13.131 ( 0.000 -0.361 0.693) 0.781 13.255 ( -0.000 0.541 -0.747) 0.922 13.509 ( -0.000 0.393 -0.132) 0.414 13.623 ( 0.000 -1.481 0.473) 1.554 ======================= Grid point 88 (34/84) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 13.962 0.000 0.577) 13.974 1.234 ( 10.866 0.000 3.163) 11.318 1.473 ( 2.474 0.000 -2.010) 3.188 1.554 ( 3.104 0.000 0.492) 3.143 1.662 ( -1.525 -0.000 1.448) 2.103 1.680 ( -0.029 -0.000 0.012) 0.032 1.927 ( 12.392 0.000 2.535) 12.649 1.957 ( -1.223 -0.000 -0.051) 1.224 2.064 ( 0.911 0.000 -1.128) 1.450 2.114 ( 1.140 0.000 -1.669) 2.021 2.288 ( -1.491 -0.000 2.116) 2.589 2.446 ( 7.079 0.000 -1.176) 7.176 2.597 ( -4.598 -0.000 0.518) 4.627 2.701 ( -0.051 -0.000 -0.526) 0.529 2.912 ( -1.135 -0.000 3.113) 3.314 3.042 ( 0.307 0.000 -0.543) 0.624 3.534 ( -2.314 -0.000 -0.502) 2.368 3.591 ( 1.056 0.000 -0.143) 1.066 3.879 ( -0.931 -0.000 0.207) 0.954 3.950 ( -0.637 -0.000 -0.649) 0.909 4.261 ( -1.223 -0.000 0.536) 1.335 4.381 ( -5.323 -0.000 -0.557) 5.352 4.987 ( 5.836 0.000 0.137) 5.838 5.009 ( -4.086 -0.000 -0.149) 4.088 6.787 ( -0.856 -0.000 0.239) 0.889 6.880 ( 2.552 0.000 -1.108) 2.782 13.291 ( 0.660 0.000 0.829) 1.060 13.427 ( -2.935 -0.000 -0.356) 2.957 13.503 ( -0.694 -0.000 -0.170) 0.715 13.613 ( -2.319 -0.000 -2.408) 3.343 ======================= Grid point 89 (35/84) ======================= q-point: ( 0.38 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 5.453 3.186 0.053) 6.316 1.352 ( 6.318 -1.073 0.228) 6.413 1.479 ( 2.520 7.907 1.525) 8.437 1.558 ( 1.367 6.642 1.589) 6.965 1.629 ( 1.915 -2.223 -0.191) 2.940 1.724 ( -0.368 -5.808 -0.521) 5.843 1.947 ( 0.970 1.412 1.093) 2.032 2.020 ( -2.463 -3.033 0.881) 4.006 2.121 ( -0.150 0.065 -2.451) 2.457 2.196 ( 7.594 -2.615 2.132) 8.310 2.260 ( -0.599 0.395 0.882) 1.137 2.472 ( -6.283 0.419 -0.071) 6.297 2.592 ( 6.765 3.091 -0.749) 7.476 2.710 ( 2.282 -1.207 -0.418) 2.615 2.922 ( 1.516 -1.211 2.167) 2.908 3.043 ( 0.961 2.094 0.231) 2.316 3.466 ( -5.407 -0.034 -0.002) 5.407 3.568 ( -3.293 0.640 -0.427) 3.382 3.849 ( 1.141 5.247 -0.116) 5.371 3.996 ( 3.782 -4.018 -2.001) 5.870 4.241 ( -3.184 -2.004 0.383) 3.782 4.282 ( -6.508 -2.098 -0.102) 6.839 4.949 ( -2.794 0.235 0.973) 2.967 5.086 ( 5.704 0.069 -0.618) 5.737 6.780 ( 0.057 -0.049 0.585) 0.590 6.924 ( 2.916 0.575 -1.230) 3.216 13.284 ( -2.275 -0.712 0.420) 2.420 13.378 ( -2.589 0.281 -0.217) 2.614 13.500 ( 1.035 0.320 -0.107) 1.088 13.572 ( -2.471 -0.295 -1.508) 2.910 ======================= Grid point 90 (36/84) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -3.187 12.283 -0.428) 12.697 1.323 ( -2.895 10.894 3.578) 11.827 1.494 ( 3.603 0.220 -0.732) 3.683 1.610 ( 4.697 -2.466 0.514) 5.329 1.679 ( 4.795 3.265 0.581) 5.830 1.814 ( 2.023 -6.049 -1.524) 6.558 1.941 ( 0.081 1.356 0.511) 1.452 1.999 ( -2.663 -1.657 2.749) 4.170 2.099 ( -0.202 2.325 -2.182) 3.195 2.204 ( -2.410 0.896 0.457) 2.611 2.269 ( -6.241 -1.952 -0.119) 6.540 2.394 ( 0.359 1.971 1.202) 2.336 2.602 ( 0.756 4.424 0.069) 4.489 2.783 ( 5.561 5.474 -1.445) 7.936 2.982 ( 2.546 -0.964 1.711) 3.216 3.043 ( 2.879 0.619 0.420) 2.974 3.370 ( -5.886 -0.715 0.859) 5.992 3.484 ( -5.213 -0.033 -0.098) 5.214 3.820 ( 2.040 2.950 0.369) 3.606 4.103 ( -0.044 -1.459 -1.943) 2.430 4.219 ( -2.736 -4.870 -0.947) 5.665 4.257 ( 0.511 -6.534 -0.398) 6.566 4.908 ( -1.382 0.547 1.758) 2.302 5.173 ( 4.664 0.138 -1.219) 4.823 6.788 ( 0.752 0.123 0.843) 1.137 6.960 ( 2.461 1.278 -1.256) 3.044 13.234 ( -4.750 -1.370 0.190) 4.947 13.332 ( -2.417 0.375 -0.440) 2.485 13.526 ( 1.076 0.092 -0.559) 1.216 13.545 ( -0.439 -0.637 -0.626) 0.995 ======================= Grid point 91 (37/84) ======================= q-point: (-0.38 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -2.504 14.951 0.690) 15.175 1.122 ( -3.099 13.444 4.452) 14.497 1.493 ( -0.677 2.554 -0.208) 2.651 1.643 ( 0.215 8.051 4.100) 9.038 1.752 ( 4.435 -2.688 -1.362) 5.361 1.861 ( -0.915 3.306 0.428) 3.457 1.937 ( 1.276 -0.172 -1.797) 2.211 2.004 ( 0.928 -2.326 -1.915) 3.152 2.077 ( 0.182 1.198 -0.361) 1.264 2.134 ( -2.385 2.363 -1.131) 3.543 2.186 ( -4.087 -1.953 1.154) 4.674 2.364 ( -1.828 2.293 0.795) 3.038 2.523 ( -1.923 6.147 0.802) 6.490 2.742 ( 1.995 10.275 -1.183) 10.534 3.011 ( 1.622 0.587 1.432) 2.242 3.120 ( 3.491 -1.329 0.472) 3.765 3.290 ( -4.759 -1.006 1.298) 5.035 3.421 ( -3.139 -1.865 -0.161) 3.655 3.872 ( 4.486 -2.348 1.482) 5.276 4.071 ( -4.200 -2.432 0.429) 4.872 4.191 ( -4.251 -2.998 -0.794) 5.262 4.454 ( 6.513 -8.636 -4.244) 11.619 4.895 ( 0.652 0.278 1.314) 1.492 5.236 ( 2.751 0.103 -1.764) 3.270 6.800 ( 0.883 0.169 0.974) 1.326 6.974 ( 1.359 1.905 -1.176) 2.619 13.166 ( -5.060 -1.432 0.362) 5.271 13.291 ( -1.539 0.596 -0.805) 1.836 13.517 ( -0.906 -0.260 -0.398) 1.023 13.577 ( 1.716 -0.475 -0.469) 1.841 ======================= Grid point 92 (38/84) ======================= q-point: (-0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -0.000 15.448 2.402) 15.633 0.923 ( -0.000 14.745 5.568) 15.761 1.447 ( -0.000 3.524 -0.106) 3.526 1.458 ( -0.000 19.626 9.597) 21.846 1.793 ( -0.000 4.388 0.562) 4.424 1.837 ( 0.000 -3.326 -2.629) 4.239 1.903 ( -0.000 8.439 -3.990) 9.335 2.033 ( -0.000 1.427 -1.695) 2.216 2.072 ( 0.000 -0.419 -3.705) 3.729 2.094 ( 0.000 -2.425 -0.101) 2.427 2.235 ( 0.000 -4.549 2.359) 5.124 2.276 ( -0.000 3.101 -1.632) 3.504 2.428 ( -0.000 6.277 1.523) 6.459 2.652 ( -0.000 6.726 -1.109) 6.816 3.028 ( 0.000 -1.193 3.013) 3.240 3.172 ( 0.000 -1.659 1.786) 2.437 3.250 ( 0.000 -0.717 1.566) 1.722 3.420 ( 0.000 -1.979 -0.777) 2.126 3.982 ( 0.000 -4.195 2.122) 4.701 4.047 ( 0.000 -3.003 0.695) 3.082 4.179 ( 0.000 -2.287 -0.710) 2.395 4.604 ( 0.000 -5.858 -4.983) 7.691 4.916 ( 0.000 -0.791 -1.949) 2.103 5.259 ( -0.000 0.121 -2.230) 2.234 6.809 ( 0.000 -0.114 0.970) 0.976 6.960 ( -0.000 2.263 -1.002) 2.475 13.121 ( 0.000 -0.413 0.806) 0.906 13.271 ( -0.000 0.670 -0.924) 1.142 13.511 ( 0.000 -0.111 -0.118) 0.162 13.599 ( 0.000 -0.657 -0.323) 0.732 ======================= Grid point 97 (39/84) ======================= q-point: ( 0.38 -0.62 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 2.999 0.000 1.496) 3.351 1.447 ( 3.842 0.000 -2.440) 4.552 1.544 ( -1.590 -0.000 0.656) 1.720 1.551 ( -3.547 -0.000 0.816) 3.640 1.664 ( 3.120 0.000 -1.390) 3.415 1.738 ( 5.803 0.000 0.167) 5.806 1.955 ( -0.976 -0.000 2.230) 2.434 1.966 ( -1.319 -0.000 3.786) 4.009 2.099 ( -2.828 -0.000 -0.548) 2.880 2.230 ( -4.415 -0.000 0.125) 4.417 2.251 ( -0.082 -0.000 -1.844) 1.846 2.417 ( 1.820 0.000 -0.802) 1.989 2.727 ( 3.537 0.000 1.685) 3.918 2.792 ( 9.414 0.000 -2.323) 9.696 2.947 ( 2.702 0.000 2.970) 4.015 3.075 ( 1.161 0.000 0.785) 1.402 3.362 ( -6.269 -0.000 0.830) 6.324 3.489 ( -6.148 -0.000 -0.465) 6.166 3.973 ( 4.757 0.000 -1.569) 5.009 3.985 ( 2.452 0.000 -1.856) 3.076 4.132 ( -7.985 -0.000 0.380) 7.994 4.183 ( -3.004 -0.000 -0.333) 3.022 4.914 ( -1.503 -0.000 1.910) 2.431 5.175 ( 4.618 0.000 -1.079) 4.742 6.789 ( 0.887 0.000 0.903) 1.266 6.976 ( 2.587 0.000 -1.353) 2.919 13.217 ( -4.635 -0.000 0.510) 4.663 13.338 ( -2.333 -0.000 -0.613) 2.413 13.532 ( -1.792 -0.000 -0.766) 1.949 13.533 ( 2.305 0.000 -0.477) 2.354 ======================= Grid point 99 (40/84) ======================= q-point: (-0.50 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -0.196 13.548 -1.137) 13.597 1.394 ( -2.375 9.260 2.134) 9.795 1.509 ( -0.191 -1.837 -0.172) 1.855 1.620 ( 1.489 -7.244 -1.410) 7.529 1.734 ( 1.480 -1.981 -2.589) 3.580 1.827 ( 4.185 -2.017 0.215) 4.651 1.925 ( -1.220 0.318 1.336) 1.837 1.976 ( 0.643 -0.544 4.720) 4.794 2.039 ( -4.088 -1.195 1.230) 4.433 2.125 ( -6.546 -1.603 -0.413) 6.752 2.249 ( 1.547 2.614 -1.344) 3.321 2.451 ( 1.858 2.826 -2.288) 4.083 2.721 ( 2.468 9.640 1.848) 10.121 2.915 ( 3.485 0.907 -1.701) 3.982 3.021 ( 3.816 -0.768 2.311) 4.527 3.094 ( 2.384 0.107 1.234) 2.687 3.273 ( -4.211 -0.475 1.652) 4.549 3.386 ( -5.283 -0.732 -0.162) 5.336 3.918 ( 2.146 7.301 -0.718) 7.644 4.021 ( -5.178 -1.251 0.215) 5.332 4.133 ( -1.956 -2.034 -1.262) 3.091 4.194 ( 3.040 -11.834 -2.466) 12.465 4.898 ( -0.430 0.035 2.349) 2.388 5.237 ( 2.621 0.020 -1.386) 2.965 6.805 ( 0.855 0.130 1.049) 1.359 7.007 ( 1.489 0.756 -1.372) 2.162 13.145 ( -3.774 -0.396 0.743) 3.867 13.302 ( -1.559 0.263 -0.973) 1.857 13.512 ( -0.755 -0.128 -0.313) 0.828 13.570 ( 1.702 -0.144 -0.843) 1.905 ======================= Grid point 100 (41/84) ======================= q-point: (-0.38 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( -0.000 15.580 -0.293) 15.583 1.242 ( -0.000 11.770 2.822) 12.104 1.509 ( -0.000 1.102 -0.197) 1.120 1.699 ( 0.000 -1.108 -1.617) 1.960 1.765 ( 0.000 -1.774 0.743) 1.924 1.885 ( -0.000 0.293 -0.394) 0.491 1.943 ( 0.000 -1.874 -2.555) 3.169 1.955 ( 0.000 -1.248 2.862) 3.122 2.042 ( 0.000 -3.176 3.312) 4.588 2.080 ( 0.000 -1.362 -0.774) 1.566 2.232 ( -0.000 3.556 0.196) 3.562 2.406 ( -0.000 6.039 -3.419) 6.939 2.608 ( -0.000 10.371 2.582) 10.688 2.884 ( -0.000 8.619 -0.843) 8.660 3.041 ( -0.000 1.393 0.906) 1.662 3.140 ( 0.000 -1.205 0.984) 1.556 3.236 ( 0.000 -0.384 1.661) 1.705 3.362 ( 0.000 -2.566 -0.341) 2.588 3.909 ( -0.000 0.151 0.790) 0.805 3.982 ( 0.000 -2.158 0.610) 2.243 4.128 ( 0.000 -1.743 -0.900) 1.962 4.381 ( 0.000 -12.361 -4.033) 13.002 4.898 ( 0.000 -0.430 1.856) 1.905 5.260 ( 0.000 -0.009 -1.651) 1.651 6.811 ( -0.000 0.171 1.059) 1.073 7.006 ( -0.000 1.462 -1.300) 1.957 13.113 ( 0.000 -0.249 0.901) 0.935 13.284 ( -0.000 0.433 -1.082) 1.166 13.507 ( 0.000 -0.149 -0.129) 0.197 13.588 ( 0.000 -0.314 -0.887) 0.941 ======================= Grid point 108 (42/84) ======================= q-point: (-0.50 0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 0.000 -0.000 0.769) 0.769 1.467 ( -0.000 0.000 0.452) 0.452 1.488 ( 0.000 -0.000 -2.870) 2.870 1.505 ( -0.000 0.000 -0.826) 0.826 1.742 ( 0.000 -0.000 -2.906) 2.906 1.834 ( 0.000 -0.000 1.619) 1.619 1.933 ( 0.000 -0.000 -1.941) 1.941 1.986 ( -0.000 0.000 7.487) 7.487 1.995 ( 0.000 -0.000 2.383) 2.383 2.048 ( 0.000 -0.000 -0.929) 0.929 2.276 ( 0.000 -0.000 -0.936) 0.936 2.488 ( 0.000 -0.000 -4.035) 4.035 2.837 ( 0.000 -0.000 2.152) 2.152 2.922 ( 0.000 -0.000 -0.613) 0.613 3.068 ( 0.000 -0.000 2.163) 2.163 3.113 ( -0.000 0.000 1.614) 1.614 3.233 ( 0.000 -0.000 1.826) 1.826 3.324 ( 0.000 -0.000 -0.081) 0.081 3.955 ( 0.000 -0.000 0.546) 0.546 4.053 ( 0.000 -0.000 -2.272) 2.272 4.082 ( -0.000 0.000 -2.291) 2.291 4.106 ( 0.000 -0.000 -0.993) 0.993 4.894 ( 0.000 -0.000 2.627) 2.627 5.260 ( 0.000 -0.000 -1.412) 1.412 6.814 ( 0.000 -0.000 1.100) 1.100 7.025 ( 0.000 -0.000 -1.413) 1.413 13.110 ( 0.000 -0.000 0.936) 0.936 13.290 ( 0.000 -0.000 -1.144) 1.144 13.505 ( 0.000 -0.000 -0.161) 0.161 13.584 ( 0.000 -0.000 -1.063) 1.063 ======================= Grid point 138 (43/84) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 0.000 0.000 15.754) 15.754 0.664 ( 0.000 0.000 16.656) 16.656 0.970 ( 0.000 0.000 23.889) 23.889 1.268 ( 0.000 0.000 -4.617) 4.617 1.308 ( 0.000 0.000 -3.168) 3.168 1.726 ( 0.000 0.000 0.151) 0.151 1.732 ( 0.000 0.000 -2.829) 2.829 1.957 ( 0.000 0.000 -2.556) 2.556 1.970 ( 0.000 0.000 -9.686) 9.686 2.208 ( 0.000 0.000 -8.353) 8.353 2.216 ( 0.000 0.000 -0.818) 0.818 2.231 ( 0.000 0.000 -1.157) 1.157 2.402 ( 0.000 0.000 2.774) 2.774 2.434 ( 0.000 0.000 0.328) 0.328 3.310 ( 0.000 0.000 2.341) 2.341 3.336 ( 0.000 0.000 6.365) 6.365 3.436 ( 0.000 0.000 -1.734) 1.734 3.663 ( 0.000 0.000 -4.192) 4.192 4.146 ( 0.000 0.000 0.812) 0.812 4.152 ( 0.000 0.000 1.283) 1.283 4.154 ( 0.000 0.000 1.247) 1.247 4.230 ( 0.000 0.000 -0.990) 0.990 4.850 ( 0.000 0.000 3.992) 3.992 5.176 ( 0.000 0.000 -5.247) 5.247 6.853 ( 0.000 0.000 -0.223) 0.223 6.857 ( 0.000 0.000 -0.312) 0.312 13.153 ( 0.000 0.000 1.156) 1.156 13.231 ( 0.000 0.000 -1.191) 1.191 13.519 ( 0.000 0.000 1.474) 1.474 13.630 ( 0.000 0.000 -1.864) 1.864 ======================= Grid point 139 (44/84) ======================= q-point: ( 0.12 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 2.156 -2.233 15.674) 15.978 0.735 ( 6.235 -5.515 14.241) 16.495 1.184 ( 13.789 -9.260 17.399) 24.054 1.339 ( 2.145 -2.448 -3.807) 5.008 1.357 ( 3.623 -8.194 -4.173) 9.883 1.705 ( -1.519 -0.534 -1.403) 2.136 1.763 ( -0.168 -3.013 -1.759) 3.493 1.906 ( -0.039 3.996 -3.636) 5.403 2.001 ( -0.194 -1.743 -5.253) 5.538 2.135 ( -4.302 -0.777 -4.665) 6.393 2.219 ( 1.105 -0.496 -1.556) 1.972 2.288 ( 3.307 0.231 -4.290) 5.422 2.476 ( 6.969 1.176 1.611) 7.249 2.511 ( 6.083 -2.015 0.215) 6.412 3.214 ( -6.323 1.534 3.240) 7.269 3.355 ( -7.913 5.082 1.637) 9.546 3.405 ( 4.408 1.197 3.084) 5.511 3.534 ( -0.271 6.228 0.525) 6.256 4.066 ( -4.359 1.755 1.920) 5.076 4.127 ( -2.845 -2.323 0.062) 3.674 4.240 ( 1.520 -3.781 -0.222) 4.081 4.336 ( 4.768 -2.188 -3.972) 6.580 4.856 ( 0.330 -1.052 4.080) 4.226 5.159 ( -2.085 -0.294 -4.799) 5.241 6.830 ( -1.282 0.772 0.403) 1.550 6.859 ( -1.111 -1.520 -0.617) 1.981 13.237 ( 3.087 0.756 -1.064) 3.351 13.256 ( 7.232 0.178 -2.653) 7.705 13.520 ( 0.096 -0.028 1.093) 1.098 13.613 ( -1.209 0.801 -1.561) 2.131 ======================= Grid point 140 (45/84) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 8.050 -5.719 9.596) 13.769 0.938 ( 8.741 -5.501 11.706) 15.611 1.378 ( 0.278 -2.140 -5.410) 5.825 1.489 ( 5.575 -7.738 -0.084) 9.538 1.603 ( 9.338 -9.933 4.261) 14.284 1.706 ( -0.589 -2.073 -0.220) 2.166 1.759 ( -0.496 -0.340 -0.787) 0.990 1.885 ( 0.942 0.132 0.352) 1.015 2.028 ( 2.509 -0.411 -3.104) 4.012 2.118 ( -1.141 -4.658 -3.627) 6.013 2.258 ( 2.618 -0.013 -1.687) 3.115 2.345 ( 2.372 -1.822 -1.971) 3.582 2.564 ( 5.449 2.377 0.937) 6.018 2.620 ( 4.337 0.251 0.267) 4.352 3.086 ( -5.443 2.236 1.172) 6.000 3.136 ( -7.828 4.578 2.903) 9.521 3.464 ( 4.303 2.136 1.634) 5.074 3.526 ( 2.365 1.045 0.673) 2.671 3.958 ( -4.642 3.350 2.019) 6.070 4.089 ( -5.363 -1.912 -1.756) 5.958 4.295 ( 1.238 -1.742 0.106) 2.140 4.389 ( 1.902 1.127 -2.478) 3.321 4.889 ( 1.650 -1.408 3.256) 3.913 5.115 ( -3.440 -0.394 -3.548) 4.957 6.806 ( -0.636 0.373 0.549) 0.919 6.856 ( -1.414 -1.556 -1.045) 2.348 13.267 ( 1.952 -0.107 0.299) 1.978 13.364 ( 5.601 2.085 -3.813) 7.089 13.520 ( -0.244 0.033 0.259) 0.357 13.578 ( -1.191 1.125 -1.244) 2.058 ======================= Grid point 141 (46/84) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 9.799 -5.507 4.067) 11.953 1.134 ( 7.128 -3.742 9.024) 12.093 1.368 ( -3.765 -1.059 -5.397) 6.665 1.565 ( -2.322 1.321 -2.103) 3.399 1.655 ( -2.211 -1.727 2.273) 3.611 1.743 ( 1.601 -0.733 -0.160) 1.768 1.844 ( 3.889 -3.651 -1.318) 5.495 2.007 ( 4.631 -1.619 0.282) 4.914 2.083 ( 5.034 -2.453 1.653) 5.839 2.198 ( 0.412 -6.453 -1.623) 6.666 2.295 ( 1.462 -1.493 1.286) 2.453 2.407 ( 2.783 -1.295 0.094) 3.071 2.597 ( 1.014 1.864 0.766) 2.256 2.641 ( 0.872 2.165 -1.095) 2.577 2.996 ( -3.036 1.544 1.901) 3.901 3.005 ( -3.155 1.327 -0.447) 3.452 3.503 ( 2.972 1.215 0.910) 3.337 3.563 ( 2.263 0.234 0.316) 2.297 3.844 ( -3.488 3.269 1.507) 5.012 3.994 ( -6.207 0.044 -2.916) 6.859 4.334 ( 1.745 -0.845 0.572) 2.021 4.397 ( 0.660 1.309 -1.095) 1.830 4.939 ( 2.486 -0.929 1.789) 3.200 5.058 ( -3.675 -0.217 -1.820) 4.106 6.798 ( 0.014 0.197 0.413) 0.458 6.849 ( -1.156 -1.027 -1.209) 1.963 13.305 ( 1.906 -0.423 0.691) 2.071 13.400 ( 1.546 1.601 -1.854) 2.897 13.504 ( -1.110 0.405 0.525) 1.293 13.560 ( 0.182 0.628 -2.097) 2.197 ======================= Grid point 142 (47/84) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -0.000 0.000 1.229) 1.229 1.216 ( 0.000 -0.000 5.513) 5.513 1.300 ( -0.000 -0.000 -1.632) 1.632 1.502 ( 0.000 -0.000 0.067) 0.067 1.655 ( 0.000 -0.000 2.645) 2.645 1.752 ( 0.000 -0.000 -0.220) 0.220 1.956 ( 0.000 -0.000 -3.466) 3.466 1.985 ( -0.000 0.000 -0.750) 0.750 2.182 ( -0.000 -0.000 1.956) 1.956 2.211 ( 0.000 -0.000 0.031) 0.031 2.378 ( 0.000 -0.000 0.918) 0.918 2.422 ( -0.000 0.000 2.806) 2.806 2.594 ( 0.000 -0.000 -1.340) 1.340 2.624 ( 0.000 0.000 -0.667) 0.667 2.952 ( 0.000 -0.000 0.794) 0.794 2.979 ( 0.000 -0.000 0.465) 0.465 3.527 ( 0.000 -0.000 0.812) 0.812 3.583 ( 0.000 -0.000 0.052) 0.052 3.789 ( -0.000 -0.000 0.896) 0.896 3.929 ( -0.000 -0.000 -3.105) 3.105 4.365 ( -0.000 -0.000 0.243) 0.243 4.385 ( -0.000 -0.000 -0.430) 0.430 4.985 ( 0.000 -0.000 0.348) 0.348 5.008 ( 0.000 -0.000 -0.267) 0.267 6.798 ( 0.000 -0.000 0.332) 0.332 6.845 ( -0.000 -0.000 -1.205) 1.205 13.329 ( 0.000 -0.000 0.421) 0.421 13.397 ( 0.000 -0.000 -0.585) 0.585 13.490 ( 0.000 -0.000 0.733) 0.733 13.559 ( 0.000 -0.000 -2.547) 2.547 ======================= Grid point 148 (48/84) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 9.044 0.000 11.292) 14.467 0.893 ( 13.138 0.000 10.777) 16.992 1.359 ( 8.449 0.000 0.575) 8.468 1.361 ( 1.006 0.000 -6.526) 6.603 1.446 ( 15.301 0.000 10.591) 18.609 1.671 ( -0.782 -0.000 -1.228) 1.456 1.762 ( 0.909 0.000 -0.152) 0.922 1.943 ( 0.661 0.000 -4.297) 4.347 1.997 ( 1.119 0.000 -3.598) 3.768 2.058 ( -3.330 -0.000 -4.317) 5.452 2.247 ( 3.172 0.000 -1.533) 3.523 2.331 ( 1.858 0.000 -2.433) 3.062 2.604 ( 6.154 0.000 1.091) 6.250 2.611 ( 5.508 0.000 0.749) 5.559 3.113 ( -6.188 -0.000 1.370) 6.338 3.210 ( -11.188 -0.000 2.783) 11.529 3.493 ( 4.558 0.000 2.383) 5.143 3.550 ( -0.385 -0.000 -0.116) 0.402 4.018 ( -4.708 -0.000 1.271) 4.877 4.026 ( -3.442 -0.000 0.698) 3.512 4.263 ( 2.349 0.000 1.401) 2.735 4.404 ( 2.476 0.000 -2.900) 3.813 4.871 ( 2.178 0.000 3.369) 4.012 5.110 ( -3.304 -0.000 -3.838) 5.064 6.821 ( -0.400 -0.000 -0.263) 0.478 6.826 ( -1.281 -0.000 -0.292) 1.314 13.265 ( 1.682 0.000 0.565) 1.774 13.394 ( 5.406 0.000 -5.627) 7.803 13.520 ( -0.092 -0.000 0.709) 0.715 13.595 ( -1.374 -0.000 -1.897) 2.342 ======================= Grid point 149 (49/84) ======================= q-point: ( 0.25 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 12.895 -2.052 5.487) 14.163 1.114 ( 12.832 1.131 8.490) 15.428 1.366 ( 0.276 0.967 -5.752) 5.839 1.510 ( 5.713 -4.122 -1.274) 7.160 1.652 ( 1.410 0.023 1.861) 2.336 1.695 ( 0.884 -1.230 -0.731) 1.682 1.825 ( 9.750 -2.065 4.941) 11.123 1.936 ( 2.799 2.089 -0.740) 3.570 2.022 ( -0.876 -5.007 -4.109) 6.536 2.069 ( 1.988 -1.693 -1.565) 3.044 2.313 ( 3.305 1.020 -0.436) 3.486 2.363 ( 2.395 -1.626 0.587) 2.953 2.646 ( -0.049 1.710 0.843) 1.907 2.675 ( 1.576 0.326 -0.145) 1.616 3.030 ( -2.627 0.824 -0.296) 2.769 3.041 ( -6.520 1.215 2.364) 7.041 3.537 ( 0.993 1.380 0.372) 1.741 3.562 ( 2.076 -0.343 0.639) 2.199 3.922 ( -4.119 2.535 1.037) 4.947 3.980 ( -3.804 -0.968 -0.573) 3.967 4.297 ( 0.627 -1.487 1.278) 2.058 4.413 ( -0.962 0.223 -1.949) 2.185 4.923 ( 3.452 -0.351 1.850) 3.932 5.054 ( -3.323 -0.098 -2.136) 3.951 6.804 ( -0.647 0.246 0.019) 0.693 6.830 ( 0.487 -0.520 -0.963) 1.198 13.295 ( 1.614 -0.243 1.314) 2.096 13.431 ( 0.217 0.792 -2.955) 3.067 13.513 ( -0.716 0.247 0.297) 0.814 13.574 ( -0.613 0.449 -2.605) 2.714 ======================= Grid point 150 (50/84) ======================= q-point: ( 0.38 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 10.861 -1.564 1.891) 11.135 1.280 ( 6.994 1.407 4.591) 8.484 1.341 ( 1.626 5.360 -0.725) 5.648 1.572 ( -1.839 4.049 -0.165) 4.451 1.614 ( 0.387 -1.429 1.538) 2.135 1.742 ( 1.284 -3.325 -1.567) 3.893 1.900 ( 2.900 1.512 -0.778) 3.362 2.050 ( 0.810 -0.038 -3.212) 3.313 2.116 ( -0.002 -6.112 0.843) 6.170 2.148 ( 7.487 -4.253 1.918) 8.822 2.307 ( 0.267 0.702 3.846) 3.919 2.470 ( 5.892 -1.111 -0.088) 5.997 2.567 ( -5.668 1.359 0.418) 5.844 2.677 ( 0.115 1.209 -2.062) 2.393 2.963 ( -1.351 0.673 2.013) 2.516 3.004 ( 0.310 1.668 -0.237) 1.713 3.527 ( -1.264 0.063 0.541) 1.377 3.584 ( -0.131 0.053 -0.306) 0.337 3.827 ( -2.510 2.903 0.928) 3.948 3.937 ( -0.591 0.356 -2.326) 2.426 4.321 ( -0.861 -2.799 0.718) 3.015 4.378 ( -3.202 -0.755 -0.843) 3.396 4.988 ( 2.870 0.172 0.289) 2.889 5.007 ( -1.288 -0.104 -0.249) 1.316 6.796 ( -0.318 -0.131 0.433) 0.552 6.850 ( 1.651 0.318 -1.373) 2.171 13.320 ( 0.362 -0.524 1.011) 1.195 13.406 ( -1.713 0.542 -0.981) 2.047 13.495 ( -0.511 0.365 0.385) 0.736 13.560 ( -0.790 0.076 -2.605) 2.723 ======================= Grid point 151 (51/84) ======================= q-point: (-0.50 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( -5.438 6.764 2.076) 8.924 1.301 ( 1.587 9.441 5.926) 11.259 1.374 ( 6.159 -0.590 -2.550) 6.692 1.564 ( 5.532 1.652 0.572) 5.801 1.633 ( -0.189 -2.197 1.936) 2.934 1.776 ( 1.255 0.922 -1.520) 2.176 1.946 ( 0.884 -1.619 -0.612) 1.943 1.998 ( -2.129 4.859 -2.369) 5.810 2.124 ( -3.663 -1.111 2.638) 4.649 2.231 ( 0.864 0.015 -0.490) 0.993 2.357 ( -1.137 -2.145 0.898) 2.589 2.440 ( -2.553 1.375 1.355) 3.200 2.569 ( 0.579 0.070 -0.364) 0.688 2.648 ( 0.667 3.434 -0.595) 3.549 2.973 ( 2.402 -0.358 0.964) 2.612 2.997 ( 1.465 1.016 0.333) 1.814 3.482 ( -4.219 -0.584 0.958) 4.366 3.555 ( -3.090 -0.289 -0.296) 3.118 3.797 ( 1.400 -0.106 1.511) 2.063 3.981 ( 5.322 -0.848 -4.054) 6.744 4.318 ( -3.366 -2.206 0.388) 4.043 4.344 ( -2.682 -2.959 -0.420) 4.015 4.961 ( -1.576 0.811 1.659) 2.428 5.063 ( 4.254 0.255 -1.418) 4.492 6.796 ( 0.250 -0.000 0.869) 0.905 6.875 ( 2.177 1.049 -1.609) 2.904 13.308 ( -2.314 -0.302 0.342) 2.358 13.371 ( -2.506 -0.528 -0.687) 2.652 13.497 ( 1.032 -0.080 0.338) 1.089 13.547 ( -0.906 -0.459 -1.888) 2.143 ======================= Grid point 152 (52/84) ======================= q-point: (-0.38 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -5.876 9.049 6.427) 12.558 1.154 ( -2.927 11.373 9.042) 14.821 1.438 ( 1.501 2.105 -4.560) 5.242 1.611 ( 1.298 1.648 -2.355) 3.154 1.694 ( 2.867 -1.371 1.574) 3.547 1.775 ( 2.744 4.649 -1.250) 5.541 1.867 ( -1.896 7.163 -1.461) 7.552 1.967 ( -1.526 2.443 0.849) 3.003 2.033 ( -3.550 1.757 1.944) 4.413 2.208 ( -2.997 0.231 -1.187) 3.232 2.287 ( -4.821 2.414 -0.874) 5.462 2.400 ( -1.148 2.273 0.305) 2.565 2.525 ( -3.773 0.661 0.370) 3.849 2.621 ( -0.563 2.399 -0.678) 2.556 3.021 ( 2.764 -1.991 1.782) 3.845 3.065 ( 5.088 -1.577 0.139) 5.329 3.417 ( -4.739 -1.558 1.527) 5.217 3.501 ( -3.917 -1.167 -0.085) 4.088 3.873 ( 4.554 -3.294 2.745) 6.255 4.091 ( 4.141 -1.348 -3.214) 5.412 4.290 ( -3.353 -2.287 -0.575) 4.099 4.349 ( 0.388 -2.801 -2.083) 3.512 4.928 ( -0.749 1.548 3.014) 3.470 5.127 ( 3.730 0.554 -2.912) 4.764 6.804 ( 0.861 0.171 1.183) 1.473 6.895 ( 1.953 1.616 -1.643) 3.021 13.263 ( -3.350 -0.670 -0.013) 3.416 13.323 ( -4.353 -0.929 -1.362) 4.655 13.517 ( 0.407 -0.167 -0.233) 0.498 13.551 ( 0.836 -1.028 -0.792) 1.544 ======================= Grid point 153 (53/84) ======================= q-point: (-0.25 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -2.707 8.756 12.045) 15.136 0.957 ( -3.442 11.643 11.122) 16.465 1.394 ( -1.256 3.962 -2.196) 4.701 1.501 ( -5.364 12.631 6.572) 15.216 1.654 ( -1.189 10.617 -5.197) 11.881 1.761 ( 0.148 4.568 0.783) 4.637 1.795 ( 2.818 0.821 -1.408) 3.256 1.922 ( 0.937 5.378 -1.245) 5.599 1.999 ( 0.530 -0.861 -2.271) 2.486 2.161 ( -0.835 0.045 -1.925) 2.099 2.213 ( -1.991 -0.850 -0.942) 2.361 2.318 ( -3.947 3.694 -4.088) 6.777 2.445 ( -5.431 -0.749 2.022) 5.844 2.567 ( -2.100 2.789 -1.702) 3.884 3.131 ( 4.460 -5.573 3.720) 8.049 3.192 ( 5.748 -4.570 2.523) 7.764 3.358 ( -4.768 -2.021 2.196) 5.625 3.455 ( -3.530 -1.708 -0.401) 3.942 4.004 ( 5.476 -3.474 3.019) 7.153 4.129 ( -0.666 -1.351 0.364) 1.549 4.244 ( -4.889 -2.269 -0.707) 5.436 4.425 ( 4.982 1.105 -8.022) 9.507 4.900 ( 0.136 2.208 3.436) 4.087 5.171 ( 2.196 0.657 -4.165) 4.754 6.821 ( 1.120 -0.021 1.176) 1.624 6.901 ( 1.196 1.884 -1.403) 2.636 13.205 ( -5.390 -1.441 -0.208) 5.583 13.259 ( -2.609 0.358 -1.316) 2.944 13.518 ( -0.180 -0.162 0.455) 0.516 13.587 ( 1.213 -1.206 -0.998) 1.981 ======================= Grid point 154 (54/84) ======================= q-point: (-0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -0.000 6.271 16.178) 17.351 0.795 ( -0.000 9.709 13.355) 16.511 1.232 ( -0.000 17.476 16.796) 24.239 1.346 ( -0.000 2.958 -2.808) 4.078 1.477 ( -0.000 14.830 -6.103) 16.037 1.726 ( -0.000 2.020 0.449) 2.070 1.835 ( -0.000 6.163 -3.231) 6.958 1.854 ( 0.000 -3.643 -3.512) 5.060 2.032 ( -0.000 0.640 -4.178) 4.227 2.177 ( 0.000 -2.646 -0.145) 2.650 2.219 ( -0.000 1.941 -7.938) 8.172 2.233 ( 0.000 -0.221 -1.431) 1.448 2.389 ( 0.000 -0.733 3.181) 3.264 2.501 ( -0.000 4.073 -2.064) 4.566 3.265 ( 0.000 -5.987 5.289) 7.989 3.304 ( 0.000 -0.540 2.324) 2.386 3.371 ( 0.000 -12.499 4.807) 13.391 3.427 ( 0.000 -0.753 -1.691) 1.851 4.106 ( 0.000 -1.398 3.010) 3.318 4.129 ( 0.000 -2.025 1.291) 2.402 4.210 ( 0.000 -1.622 -1.089) 1.954 4.418 ( -0.000 8.459 -10.385) 13.394 4.876 ( -0.000 2.155 3.439) 4.058 5.183 ( -0.000 0.563 -4.875) 4.907 6.836 ( 0.000 -0.473 0.706) 0.850 6.890 ( -0.000 1.745 -1.049) 2.036 13.149 ( 0.000 -0.245 1.263) 1.287 13.235 ( -0.000 0.378 -1.330) 1.383 13.518 ( 0.000 -0.071 1.064) 1.066 13.612 ( 0.000 -1.184 -1.346) 1.793 ======================= Grid point 157 (55/84) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 12.192 0.000 2.650) 12.477 1.303 ( 6.764 0.000 3.084) 7.434 1.438 ( 6.976 0.000 -0.806) 7.022 1.568 ( 3.275 0.000 0.745) 3.359 1.675 ( -1.012 -0.000 -0.689) 1.224 1.679 ( -0.275 -0.000 0.161) 0.319 1.945 ( 3.800 0.000 -1.324) 4.024 1.953 ( 0.774 0.000 -0.423) 0.882 2.072 ( 9.846 0.000 2.219) 10.093 2.085 ( 0.602 0.000 -1.168) 1.314 2.344 ( -1.817 -0.000 3.684) 4.108 2.428 ( 7.085 0.000 -0.290) 7.091 2.603 ( -5.441 -0.000 0.002) 5.441 2.681 ( -0.239 -0.000 -1.708) 1.724 2.972 ( -1.923 -0.000 2.800) 3.397 3.029 ( 1.209 0.000 -0.730) 1.413 3.529 ( -2.203 -0.000 0.158) 2.209 3.584 ( -0.022 -0.000 -0.604) 0.604 3.885 ( -1.705 -0.000 0.448) 1.763 3.933 ( -1.567 -0.000 -1.032) 1.876 4.277 ( -1.625 -0.000 1.133) 1.981 4.364 ( -4.511 -0.000 -1.234) 4.677 4.990 ( 4.490 0.000 0.233) 4.496 5.005 ( -2.307 -0.000 -0.232) 2.318 6.794 ( -0.296 -0.000 0.518) 0.596 6.854 ( 2.175 0.000 -1.526) 2.657 13.312 ( 0.333 0.000 1.439) 1.477 13.413 ( -2.186 -0.000 -1.188) 2.488 13.501 ( -0.729 -0.000 0.017) 0.729 13.561 ( -1.226 -0.000 -2.674) 2.941 ======================= Grid point 158 (56/84) ======================= q-point: ( 0.38 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 4.850 2.170 0.387) 5.328 1.360 ( 4.462 1.828 0.249) 4.829 1.522 ( 3.374 4.939 3.049) 6.714 1.596 ( 1.922 3.951 2.161) 4.896 1.624 ( 0.835 -1.247 -0.163) 1.510 1.712 ( 0.285 -3.412 -0.904) 3.541 1.966 ( 2.822 1.834 0.301) 3.379 2.038 ( 1.670 -3.612 -0.245) 3.987 2.072 ( -1.452 0.295 -0.644) 1.616 2.229 ( 4.649 -0.825 0.791) 4.788 2.292 ( -2.548 -1.147 2.501) 3.750 2.451 ( -6.960 0.044 -2.306) 7.332 2.593 ( 7.305 1.606 1.106) 7.561 2.699 ( 2.811 -0.009 -0.877) 2.944 2.970 ( 1.452 -0.056 2.658) 3.029 3.046 ( 1.633 1.923 -0.020) 2.523 3.471 ( -4.582 -0.296 0.681) 4.642 3.554 ( -3.461 0.089 -1.138) 3.645 3.850 ( 0.512 4.009 0.264) 4.050 3.949 ( 2.348 -2.312 -2.827) 4.342 4.250 ( -3.382 -2.323 0.504) 4.134 4.279 ( -6.131 -2.021 -0.306) 6.462 4.974 ( -1.208 0.262 1.654) 2.065 5.068 ( 4.669 0.142 -1.195) 4.821 6.797 ( 0.605 0.038 1.133) 1.285 6.894 ( 2.651 0.456 -1.922) 3.306 13.297 ( -2.552 -0.349 0.931) 2.739 13.369 ( -2.811 0.093 -0.796) 2.923 13.499 ( 0.741 0.093 -0.048) 0.749 13.539 ( -1.394 -0.211 -1.792) 2.280 ======================= Grid point 159 (57/84) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -2.537 10.212 2.428) 10.799 1.415 ( -2.659 9.255 5.708) 11.194 1.460 ( 4.052 -0.088 -3.021) 5.055 1.616 ( 0.114 -0.609 -0.080) 0.624 1.685 ( 5.291 0.286 0.307) 5.307 1.788 ( 2.835 -4.051 -1.662) 5.216 1.960 ( -1.256 2.929 1.382) 3.474 2.041 ( 1.311 2.213 -1.759) 3.116 2.066 ( -0.790 0.430 2.403) 2.566 2.214 ( -3.432 0.051 0.102) 3.434 2.262 ( -6.346 -2.175 -0.197) 6.711 2.393 ( -0.687 -1.023 -1.631) 2.044 2.627 ( 1.941 5.927 2.654) 6.778 2.758 ( 5.206 5.158 -1.167) 7.421 3.013 ( 2.379 0.269 1.474) 2.812 3.051 ( 3.070 1.163 0.299) 3.296 3.392 ( -5.052 -0.611 1.465) 5.295 3.478 ( -5.146 -0.524 -0.693) 5.219 3.837 ( 2.440 1.154 1.558) 3.117 4.045 ( 3.671 -2.461 -4.152) 6.063 4.209 ( -4.937 -4.195 -0.119) 6.480 4.245 ( -2.492 -5.161 -0.889) 5.800 4.955 ( -0.393 0.750 3.119) 3.232 5.139 ( 3.942 0.411 -2.373) 4.620 6.810 ( 1.128 0.267 1.553) 1.938 6.928 ( 2.321 1.074 -2.078) 3.295 13.242 ( -4.341 -0.784 0.722) 4.469 13.318 ( -3.073 0.141 -1.136) 3.280 13.515 ( 0.174 -0.022 -0.552) 0.579 13.531 ( 0.728 -0.668 -0.762) 1.247 ======================= Grid point 160 (58/84) ======================= q-point: (-0.38 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -1.344 11.653 6.456) 13.389 1.233 ( -3.838 10.861 6.989) 13.473 1.474 ( -0.151 2.576 -2.260) 3.430 1.633 ( 0.850 -0.317 -5.174) 5.253 1.764 ( 3.919 0.930 1.997) 4.496 1.858 ( 1.934 1.293 -1.907) 3.008 1.892 ( -1.618 2.396 -0.790) 2.997 2.014 ( -1.116 1.856 1.051) 2.407 2.063 ( 3.127 4.653 0.024) 5.606 2.138 ( -3.439 1.099 1.426) 3.882 2.191 ( -3.615 -1.422 0.070) 3.885 2.359 ( -4.621 0.108 -1.397) 4.829 2.553 ( -0.092 7.894 2.177) 8.189 2.713 ( 1.530 10.637 -1.972) 10.926 3.043 ( 1.951 -0.982 1.956) 2.932 3.127 ( 4.036 -1.623 0.031) 4.350 3.322 ( -4.194 -0.964 1.960) 4.729 3.414 ( -3.789 -1.837 -0.706) 4.269 3.916 ( 4.992 -3.285 3.240) 6.798 4.079 ( -2.109 -2.536 0.252) 3.308 4.172 ( -4.613 -3.387 -0.925) 5.798 4.348 ( 3.893 -7.009 -6.511) 10.329 4.942 ( 0.190 1.220 3.630) 3.834 5.187 ( 2.301 0.611 -3.366) 4.123 6.826 ( 1.012 0.346 1.663) 1.977 6.944 ( 1.339 1.603 -1.992) 2.886 13.178 ( -4.063 -0.815 1.002) 4.263 13.269 ( -2.027 0.396 -1.532) 2.572 13.512 ( -0.269 -0.299 0.043) 0.404 13.562 ( 1.232 -0.818 -1.074) 1.828 ======================= Grid point 161 (59/84) ======================= q-point: (-0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -0.000 11.091 10.626) 15.360 1.060 ( -0.000 11.558 8.499) 14.347 1.430 ( -0.000 3.637 -2.064) 4.182 1.604 ( -0.000 7.859 -0.596) 7.882 1.756 ( -0.000 6.871 -0.132) 6.872 1.810 ( -0.000 4.525 1.347) 4.721 1.859 ( -0.000 4.101 -0.728) 4.165 1.981 ( -0.000 4.484 -3.622) 5.764 2.028 ( -0.000 1.430 -0.663) 1.576 2.105 ( 0.000 -2.847 1.303) 3.131 2.236 ( -0.000 1.368 -2.427) 2.786 2.257 ( 0.000 -1.258 -0.796) 1.488 2.450 ( -0.000 8.107 1.313) 8.213 2.612 ( -0.000 6.896 -2.943) 7.498 3.100 ( 0.000 -4.931 4.190) 6.471 3.205 ( 0.000 -3.925 1.332) 4.145 3.287 ( 0.000 -0.743 2.245) 2.364 3.399 ( 0.000 -1.645 -1.410) 2.167 4.042 ( 0.000 -4.089 4.318) 5.947 4.066 ( 0.000 -3.020 1.355) 3.310 4.159 ( 0.000 -2.489 -1.348) 2.830 4.459 ( 0.000 -3.952 -9.416) 10.212 4.928 ( -0.000 1.717 3.061) 3.510 5.199 ( -0.000 0.728 -4.061) 4.125 6.832 ( -0.000 0.153 1.461) 1.469 6.934 ( -0.000 1.873 -1.727) 2.548 13.143 ( 0.000 -0.279 1.484) 1.510 13.246 ( -0.000 0.470 -1.631) 1.697 13.514 ( 0.000 -0.289 0.508) 0.584 13.584 ( 0.000 -1.044 -1.215) 1.602 ======================= Grid point 166 (60/84) ======================= q-point: ( 0.38 -0.62 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 2.480 0.000 -1.507) 2.902 1.421 ( 2.006 0.000 0.030) 2.006 1.570 ( -2.485 -0.000 1.255) 2.783 1.571 ( -1.516 -0.000 2.012) 2.519 1.654 ( 1.280 0.000 0.462) 1.361 1.741 ( 4.787 0.000 -0.026) 4.787 2.011 ( -2.970 -0.000 2.965) 4.196 2.025 ( 2.615 0.000 1.973) 3.275 2.081 ( 0.592 0.000 -0.523) 0.790 2.224 ( -1.394 -0.000 -0.531) 1.492 2.227 ( -6.528 -0.000 -0.571) 6.553 2.382 ( 0.417 0.000 -3.265) 3.292 2.761 ( 8.626 0.000 -0.647) 8.650 2.762 ( 4.904 0.000 1.668) 5.180 3.008 ( 3.266 0.000 3.342) 4.673 3.090 ( 1.905 0.000 0.630) 2.007 3.384 ( -5.072 -0.000 1.547) 5.303 3.475 ( -5.597 -0.000 -1.059) 5.696 3.937 ( 3.478 0.000 -2.076) 4.051 3.942 ( 1.804 0.000 -2.414) 3.014 4.141 ( -7.427 -0.000 0.509) 7.444 4.174 ( -3.883 -0.000 -0.593) 3.928 4.964 ( -0.304 -0.000 3.250) 3.264 5.145 ( 3.991 0.000 -2.174) 4.545 6.814 ( 1.236 0.000 1.675) 2.082 6.941 ( 2.445 0.000 -2.247) 3.321 13.232 ( -4.342 -0.000 1.104) 4.481 13.320 ( -2.928 -0.000 -1.299) 3.203 13.516 ( -0.939 -0.000 -0.784) 1.223 13.521 ( 1.662 0.000 -0.678) 1.795 ======================= Grid point 168 (61/84) ======================= q-point: (-0.50 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 0.178 11.112 1.160) 11.173 1.448 ( -3.684 6.912 3.351) 8.519 1.494 ( 1.240 -1.754 -1.742) 2.766 1.589 ( -1.185 -4.344 -1.579) 4.772 1.704 ( 1.704 -3.174 -0.495) 3.637 1.823 ( 3.866 -1.464 -1.319) 4.339 1.942 ( -3.645 0.616 1.020) 3.835 2.040 ( -1.500 1.810 2.019) 3.099 2.083 ( -1.058 -1.133 1.693) 2.295 2.125 ( -2.880 -2.231 1.304) 3.870 2.227 ( 1.949 2.220 -0.548) 3.005 2.386 ( -0.836 1.211 -4.362) 4.604 2.771 ( 3.352 8.892 3.152) 10.012 2.888 ( 4.264 0.974 -1.098) 4.510 3.065 ( 2.669 1.557 2.254) 3.825 3.119 ( 3.308 0.788 1.233) 3.617 3.310 ( -3.785 -0.271 2.055) 4.315 3.381 ( -5.037 -0.596 -0.450) 5.092 3.907 ( 2.232 4.072 -0.172) 4.647 4.025 ( -3.121 -1.748 -0.131) 3.579 4.094 ( -0.497 -5.065 -2.769) 5.793 4.141 ( -1.492 -6.763 -2.580) 7.390 4.960 ( 0.078 0.376 4.202) 4.220 5.198 ( 2.306 0.229 -2.832) 3.659 6.833 ( 0.987 0.193 1.903) 2.152 6.971 ( 1.435 0.639 -2.336) 2.815 13.166 ( -3.324 -0.248 1.464) 3.641 13.276 ( -1.966 0.166 -1.772) 2.652 13.507 ( -0.317 -0.144 -0.126) 0.370 13.549 ( 1.217 -0.282 -1.284) 1.792 ======================= Grid point 169 (62/84) ======================= q-point: (-0.38 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -0.000 12.490 4.632) 13.321 1.312 ( -0.000 9.192 4.363) 10.175 1.497 ( -0.000 1.514 -1.147) 1.899 1.628 ( 0.000 -2.266 -5.764) 6.193 1.774 ( 0.000 -4.716 0.275) 4.724 1.884 ( 0.000 -0.620 -3.798) 3.849 1.893 ( -0.000 0.826 1.266) 1.511 2.000 ( -0.000 0.068 0.952) 0.954 2.073 ( 0.000 -0.767 1.017) 1.274 2.127 ( -0.000 1.201 5.260) 5.396 2.236 ( -0.000 1.226 0.350) 1.275 2.323 ( -0.000 4.741 -5.166) 7.012 2.671 ( -0.000 11.009 3.936) 11.691 2.862 ( -0.000 9.248 -1.544) 9.376 3.063 ( -0.000 1.280 1.498) 1.971 3.154 ( 0.000 -0.026 0.162) 0.164 3.273 ( 0.000 -0.353 2.091) 2.121 3.353 ( 0.000 -2.038 -0.698) 2.154 3.940 ( 0.000 -2.849 2.729) 3.945 4.000 ( 0.000 -2.240 1.323) 2.602 4.104 ( 0.000 -1.917 -1.647) 2.528 4.275 ( 0.000 -10.691 -6.936) 12.744 4.955 ( -0.000 0.695 4.181) 4.238 5.214 ( -0.000 0.437 -3.275) 3.304 6.839 ( -0.000 0.302 1.868) 1.892 6.973 ( -0.000 1.226 -2.232) 2.546 13.137 ( 0.000 -0.167 1.672) 1.680 13.256 ( -0.000 0.304 -1.898) 1.922 13.507 ( 0.000 -0.258 0.171) 0.309 13.565 ( 0.000 -0.571 -1.459) 1.567 ======================= Grid point 177 (63/84) ======================= q-point: (-0.50 0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 0.000 -0.000 -0.784) 0.784 1.471 ( 0.000 -0.000 0.931) 0.931 1.477 ( -0.000 0.000 0.589) 0.589 1.490 ( -0.000 0.000 -0.656) 0.656 1.704 ( 0.000 -0.000 -1.061) 1.061 1.873 ( 0.000 -0.000 -4.445) 4.445 1.877 ( 0.000 -0.000 2.792) 2.792 2.022 ( 0.000 -0.000 -1.747) 1.747 2.058 ( -0.000 0.000 4.242) 4.242 2.119 ( 0.000 -0.000 6.163) 6.163 2.256 ( 0.000 -0.000 -0.982) 0.982 2.390 ( 0.000 -0.000 -6.190) 6.190 2.884 ( -0.000 0.000 2.293) 2.293 2.909 ( 0.000 -0.000 -0.549) 0.549 3.123 ( 0.000 -0.000 3.325) 3.325 3.151 ( -0.000 0.000 2.260) 2.260 3.271 ( -0.000 0.000 2.000) 2.000 3.322 ( 0.000 -0.000 -0.173) 0.173 3.971 ( 0.000 -0.000 1.269) 1.269 3.999 ( 0.000 -0.000 -3.151) 3.151 4.025 ( -0.000 0.000 -3.482) 3.482 4.079 ( 0.000 -0.000 -1.789) 1.789 4.964 ( 0.000 -0.000 4.633) 4.633 5.219 ( 0.000 -0.000 -2.948) 2.948 6.843 ( 0.000 -0.000 1.999) 1.999 6.988 ( 0.000 -0.000 -2.420) 2.420 13.135 ( 0.000 -0.000 1.742) 1.742 13.260 ( 0.000 -0.000 -2.001) 2.001 13.503 ( 0.000 -0.000 0.054) 0.054 13.558 ( 0.000 -0.000 -1.583) 1.583 ======================= Grid point 207 (64/84) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 0.000 0.000 13.668) 13.668 0.956 ( 0.000 0.000 14.283) 14.283 1.125 ( 0.000 0.000 -9.709) 9.709 1.186 ( 0.000 0.000 -9.838) 9.838 1.395 ( 0.000 0.000 20.332) 20.332 1.709 ( 0.000 0.000 0.182) 0.182 1.721 ( 0.000 0.000 -0.661) 0.661 1.734 ( 0.000 0.000 -15.545) 15.545 1.960 ( 0.000 0.000 2.890) 2.890 2.057 ( 0.000 0.000 -7.078) 7.078 2.206 ( 0.000 0.000 -0.155) 0.155 2.212 ( 0.000 0.000 -0.759) 0.759 2.437 ( 0.000 0.000 0.974) 0.974 2.442 ( 0.000 0.000 0.274) 0.274 3.356 ( 0.000 0.000 2.416) 2.416 3.399 ( 0.000 0.000 -2.179) 2.179 3.457 ( 0.000 0.000 6.407) 6.407 3.571 ( 0.000 0.000 -5.580) 5.580 4.161 ( 0.000 0.000 0.654) 0.654 4.166 ( 0.000 0.000 0.166) 0.166 4.180 ( 0.000 0.000 1.501) 1.501 4.208 ( 0.000 0.000 -1.384) 1.384 4.945 ( 0.000 0.000 5.980) 5.980 5.064 ( 0.000 0.000 -6.452) 6.452 6.850 ( 0.000 0.000 -0.051) 0.051 6.852 ( 0.000 0.000 -0.188) 0.188 13.177 ( 0.000 0.000 1.456) 1.456 13.205 ( 0.000 0.000 -1.471) 1.471 13.551 ( 0.000 0.000 1.994) 1.994 13.591 ( 0.000 0.000 -2.167) 2.167 ======================= Grid point 208 (65/84) ======================= q-point: ( 0.12 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 0.675 -1.907 14.643) 14.782 0.995 ( 4.065 -5.369 13.077) 14.709 1.192 ( 1.279 -3.103 -10.732) 11.244 1.211 ( 2.702 -5.177 -9.663) 11.290 1.519 ( 8.494 -5.746 14.904) 18.091 1.687 ( -1.104 -1.737 -2.045) 2.901 1.738 ( 1.210 -1.151 0.062) 1.672 1.823 ( 5.362 -2.979 -7.454) 9.653 1.942 ( -1.913 -0.864 1.418) 2.533 2.023 ( -2.883 -0.585 -6.211) 6.873 2.205 ( 0.868 0.069 0.152) 0.884 2.226 ( 1.929 0.230 -2.157) 2.903 2.503 ( 6.462 0.478 1.118) 6.575 2.515 ( 6.446 -0.557 -0.115) 6.471 3.280 ( -6.952 2.015 3.589) 8.079 3.339 ( -6.718 2.735 -2.431) 7.650 3.468 ( 3.170 2.387 3.304) 5.164 3.520 ( 0.683 3.975 -1.981) 4.494 4.101 ( -4.459 0.451 1.620) 4.766 4.123 ( -4.032 -1.314 -0.677) 4.295 4.247 ( 3.527 -1.143 1.017) 3.844 4.279 ( 4.853 -0.260 -2.336) 5.392 4.948 ( -0.191 -0.867 5.564) 5.635 5.057 ( -1.172 -0.605 -5.893) 6.039 6.837 ( -1.165 0.020 0.457) 1.251 6.847 ( -1.114 -0.775 -0.598) 1.483 13.223 ( 4.367 0.382 -0.096) 4.385 13.230 ( 3.038 -0.169 -0.798) 3.146 13.546 ( -0.391 0.263 1.698) 1.762 13.581 ( -0.856 0.465 -1.871) 2.110 ======================= Grid point 209 (66/84) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 2.822 -4.049 11.895) 12.878 1.163 ( 6.488 -5.365 11.389) 14.163 1.225 ( 0.020 -2.904 -9.871) 10.289 1.372 ( 5.096 -6.249 -9.646) 12.572 1.672 ( 1.980 -2.639 1.792) 3.754 1.699 ( -0.467 -0.781 -1.159) 1.474 1.834 ( 3.999 -2.995 6.871) 8.496 1.911 ( 2.609 -1.575 0.420) 3.076 1.977 ( 3.147 -4.637 -0.522) 5.628 2.043 ( 1.882 -6.427 -4.581) 8.114 2.245 ( 3.399 -0.618 0.618) 3.510 2.287 ( 4.656 -1.729 -3.519) 6.087 2.592 ( 4.755 2.176 1.641) 5.481 2.616 ( 4.684 1.165 -0.804) 4.893 3.117 ( -7.284 2.915 2.141) 8.133 3.152 ( -8.100 4.174 -0.989) 9.166 3.499 ( 3.226 2.020 1.892) 4.250 3.526 ( 2.687 1.437 -0.803) 3.151 4.001 ( -5.311 2.219 2.532) 6.288 4.049 ( -5.676 0.266 -2.443) 6.185 4.309 ( 2.614 -0.494 1.380) 2.997 4.344 ( 2.950 0.419 -2.254) 3.736 4.959 ( 0.102 -1.180 4.165) 4.330 5.040 ( -1.765 -0.828 -4.323) 4.742 6.819 ( -1.065 -0.267 0.829) 1.376 6.836 ( -1.316 -0.941 -1.020) 1.913 13.278 ( 3.245 0.185 0.948) 3.386 13.307 ( 4.675 0.598 -2.251) 5.223 13.533 ( -0.680 0.419 1.021) 1.296 13.555 ( -1.181 0.703 -1.250) 1.858 ======================= Grid point 210 (67/84) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 4.869 -3.778 6.338) 8.840 1.252 ( -0.342 -1.953 -6.685) 6.973 1.313 ( 4.597 -2.804 9.541) 10.955 1.474 ( 1.053 -1.149 -7.175) 7.342 1.693 ( -0.685 -1.516 1.763) 2.425 1.726 ( 0.727 -1.913 -1.692) 2.656 1.871 ( 1.594 -1.193 3.894) 4.374 1.956 ( 1.164 0.061 -4.425) 4.576 2.132 ( 4.403 -4.079 2.285) 6.422 2.167 ( 2.618 -5.279 -1.660) 6.122 2.343 ( 5.162 -3.014 3.752) 7.058 2.402 ( 4.189 -2.522 -1.680) 5.170 2.604 ( 0.827 2.547 0.465) 2.718 2.621 ( -0.891 2.298 -1.114) 2.705 3.004 ( -2.984 1.348 0.437) 3.304 3.013 ( -3.689 1.832 -0.128) 4.121 3.529 ( 2.455 0.962 1.696) 3.134 3.557 ( 2.157 0.633 -1.044) 2.479 3.882 ( -4.598 2.732 2.512) 5.909 3.936 ( -5.495 1.625 -3.142) 6.536 4.350 ( 1.690 -0.274 1.094) 2.032 4.373 ( 1.231 0.516 -1.342) 1.893 4.977 ( 0.542 -0.785 2.201) 2.399 5.019 ( -1.653 -0.538 -2.222) 2.822 6.809 ( -0.458 -0.226 0.778) 0.930 6.827 ( -0.895 -0.667 -1.101) 1.568 13.325 ( 2.258 0.067 1.497) 2.710 13.360 ( 2.367 0.592 -2.186) 3.276 13.515 ( -0.809 0.408 0.686) 1.137 13.531 ( -0.681 0.490 -1.099) 1.382 ======================= Grid point 211 (68/84) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 0.000 -0.000 0.553) 0.553 1.237 ( -0.000 0.000 -0.868) 0.868 1.374 ( 0.000 -0.000 6.516) 6.516 1.473 ( -0.000 -0.000 -3.490) 3.490 1.700 ( 0.000 -0.000 2.296) 2.296 1.740 ( 0.000 -0.000 -1.544) 1.544 1.918 ( 0.000 -0.000 0.311) 0.311 1.954 ( -0.000 0.000 -2.465) 2.465 2.206 ( -0.000 -0.000 0.611) 0.611 2.210 ( 0.000 -0.000 -0.056) 0.056 2.411 ( 0.000 -0.000 2.576) 2.576 2.452 ( 0.000 -0.000 -0.728) 0.728 2.582 ( 0.000 -0.000 0.853) 0.853 2.608 ( -0.000 -0.000 -1.181) 1.181 2.966 ( 0.000 -0.000 0.714) 0.714 2.978 ( 0.000 -0.000 -0.479) 0.479 3.549 ( 0.000 -0.000 1.455) 1.455 3.574 ( 0.000 -0.000 -1.000) 1.000 3.817 ( 0.000 -0.000 2.156) 2.156 3.868 ( -0.000 -0.000 -3.165) 3.165 4.370 ( 0.000 -0.000 0.302) 0.302 4.377 ( -0.000 -0.000 -0.416) 0.416 4.993 ( -0.000 -0.000 0.470) 0.470 5.002 ( 0.000 -0.000 -0.429) 0.429 6.807 ( 0.000 -0.000 0.668) 0.668 6.823 ( -0.000 -0.000 -1.038) 1.038 13.345 ( 0.000 -0.000 1.362) 1.362 13.375 ( 0.000 -0.000 -1.606) 1.606 13.504 ( 0.000 -0.000 0.759) 0.759 13.522 ( 0.000 -0.000 -1.356) 1.356 ======================= Grid point 217 (69/84) ======================= q-point: ( 0.12 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 3.436 0.000 12.852) 13.304 1.097 ( 9.686 0.000 9.987) 13.913 1.192 ( 1.476 0.000 -10.578) 10.681 1.275 ( 8.192 0.000 -7.421) 11.054 1.657 ( 7.176 0.000 6.648) 9.783 1.674 ( 0.227 0.000 0.977) 1.003 1.769 ( 5.096 0.000 3.587) 6.231 1.902 ( 5.649 0.000 -6.816) 8.853 1.915 ( -0.242 -0.000 1.352) 1.374 1.974 ( -1.689 -0.000 -4.353) 4.669 2.236 ( 3.236 0.000 0.632) 3.297 2.273 ( 3.672 0.000 -3.105) 4.809 2.622 ( 5.869 0.000 0.685) 5.909 2.625 ( 5.664 0.000 0.375) 5.677 3.157 ( -8.482 -0.000 3.066) 9.019 3.211 ( -9.855 -0.000 -2.065) 10.069 3.529 ( 2.624 0.000 1.420) 2.983 3.546 ( 0.695 0.000 -0.447) 0.827 4.036 ( -4.686 -0.000 0.573) 4.720 4.037 ( -4.122 -0.000 0.384) 4.139 4.297 ( 2.623 0.000 2.273) 3.470 4.347 ( 2.835 0.000 -3.010) 4.135 4.944 ( 0.492 0.000 4.357) 4.384 5.030 ( -1.506 -0.000 -4.611) 4.851 6.819 ( -0.925 -0.000 0.036) 0.926 6.821 ( -1.157 -0.000 -0.232) 1.180 13.280 ( 3.158 0.000 1.151) 3.361 13.315 ( 4.853 0.000 -2.848) 5.627 13.538 ( -0.735 -0.000 1.234) 1.436 13.564 ( -1.315 -0.000 -1.484) 1.983 ======================= Grid point 218 (70/84) ======================= q-point: ( 0.25 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 7.846 -1.162 8.092) 11.331 1.215 ( 3.626 -0.793 -5.641) 6.753 1.301 ( 10.186 0.717 6.528) 12.120 1.439 ( 8.109 -1.829 -6.193) 10.366 1.672 ( -0.552 0.098 0.684) 0.884 1.684 ( -0.674 -0.232 -0.584) 0.921 1.884 ( 2.044 0.820 2.288) 3.176 1.943 ( 0.167 -1.390 -3.594) 3.857 1.985 ( 7.963 -4.890 3.870) 10.114 2.041 ( 4.577 -3.628 -1.892) 6.139 2.318 ( 6.008 -0.081 1.442) 6.179 2.355 ( 5.303 -1.014 -1.705) 5.662 2.661 ( -0.505 1.704 0.657) 1.895 2.671 ( -0.652 1.016 -0.363) 1.261 3.034 ( -4.092 0.849 1.022) 4.302 3.056 ( -5.994 1.247 -0.682) 6.160 3.551 ( 0.734 0.746 0.955) 1.417 3.565 ( 1.198 0.026 -0.384) 1.258 3.944 ( -4.494 1.921 1.241) 5.042 3.965 ( -4.394 0.602 -0.984) 4.543 4.328 ( 0.428 -0.958 2.038) 2.292 4.371 ( -0.121 -0.334 -2.396) 2.422 4.963 ( 1.380 -0.324 2.362) 2.755 5.009 ( -1.039 -0.234 -2.503) 2.720 6.806 ( -0.362 -0.005 0.259) 0.445 6.815 ( -0.023 -0.324 -0.623) 0.702 13.326 ( 2.080 0.033 2.002) 2.887 13.372 ( 2.020 0.336 -2.983) 3.618 13.522 ( -1.017 0.179 0.731) 1.265 13.540 ( -1.193 0.246 -1.252) 1.746 ======================= Grid point 219 (71/84) ======================= q-point: ( 0.38 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 7.327 -0.144 2.855) 7.865 1.269 ( 2.494 1.532 -2.830) 4.072 1.427 ( 7.160 3.883 6.455) 10.393 1.528 ( 3.110 3.374 -3.993) 6.082 1.659 ( -0.786 -1.814 2.574) 3.246 1.706 ( 0.288 -2.702 -2.400) 3.625 1.903 ( 2.460 0.420 1.902) 3.138 1.969 ( 0.935 -0.559 -4.526) 4.655 2.144 ( 2.113 -4.232 1.589) 4.990 2.164 ( 4.385 -3.693 -0.330) 5.743 2.395 ( 1.375 0.234 4.770) 4.969 2.459 ( 3.600 -0.588 -1.769) 4.054 2.582 ( -3.793 0.819 1.620) 4.205 2.628 ( -0.270 0.818 -2.889) 3.014 2.989 ( -0.686 1.373 0.852) 1.756 3.000 ( 0.238 1.278 -0.340) 1.344 3.546 ( -1.174 -0.225 1.317) 1.779 3.570 ( -0.852 -0.241 -1.117) 1.426 3.852 ( -2.365 2.503 1.752) 3.864 3.891 ( -1.762 1.544 -2.379) 3.339 4.338 ( -1.412 -2.141 1.043) 2.768 4.359 ( -2.278 -1.368 -1.132) 2.889 4.994 ( 1.612 0.073 0.377) 1.657 5.001 ( 0.204 -0.042 -0.353) 0.409 6.807 ( 0.334 -0.010 0.781) 0.849 6.825 ( 1.051 0.135 -1.177) 1.584 13.345 ( -0.051 -0.045 1.656) 1.658 13.379 ( -0.686 0.227 -1.837) 1.974 13.505 ( -0.627 0.063 0.639) 0.898 13.522 ( -0.646 0.026 -1.379) 1.523 ======================= Grid point 220 (72/84) ======================= q-point: (-0.50 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( -1.408 4.788 3.542) 6.120 1.303 ( 3.745 2.073 -3.656) 5.629 1.434 ( 1.532 6.927 6.538) 9.648 1.534 ( 3.349 4.033 -3.698) 6.416 1.681 ( 0.312 -2.380 2.847) 3.724 1.736 ( 0.381 -1.176 -2.860) 3.116 1.937 ( 0.990 1.895 0.643) 2.232 1.966 ( -0.029 1.805 -1.754) 2.517 2.173 ( -2.374 -0.529 2.448) 3.451 2.211 ( -0.630 0.310 -1.578) 1.727 2.385 ( -2.792 -1.407 2.122) 3.779 2.429 ( -3.203 -1.500 -2.141) 4.135 2.593 ( 1.520 2.491 2.295) 3.713 2.630 ( 1.297 2.559 -1.441) 3.210 2.988 ( 2.095 0.359 0.645) 2.221 2.997 ( 1.536 0.909 -0.295) 1.809 3.508 ( -3.765 -0.764 1.697) 4.200 3.539 ( -3.360 -0.744 -1.383) 3.709 3.838 ( 2.596 -0.489 2.881) 3.909 3.903 ( 3.957 -0.772 -3.983) 5.667 4.326 ( -3.278 -2.270 0.446) 4.012 4.335 ( -2.965 -2.600 -0.500) 3.975 4.996 ( 0.387 0.715 1.961) 2.123 5.032 ( 2.469 0.519 -1.851) 3.129 6.816 ( 0.963 0.331 1.302) 1.653 6.844 ( 1.660 0.697 -1.620) 2.422 13.322 ( -2.549 -0.135 1.220) 2.829 13.350 ( -2.715 -0.234 -1.521) 3.120 13.505 ( 0.484 -0.327 0.536) 0.793 13.519 ( 0.040 -0.429 -1.043) 1.128 ======================= Grid point 221 (73/84) ======================= q-point: (-0.38 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -1.759 6.103 9.482) 11.412 1.306 ( 0.827 4.145 -7.021) 8.195 1.338 ( -1.553 7.934 8.129) 11.465 1.506 ( -1.256 4.754 -7.942) 9.341 1.724 ( 2.783 0.219 1.231) 3.051 1.747 ( 1.504 2.240 -1.410) 3.044 1.886 ( -0.442 3.546 2.746) 4.506 1.941 ( -1.027 1.829 -2.701) 3.420 2.107 ( -3.255 2.927 4.190) 6.059 2.170 ( -2.319 1.433 -2.736) 3.863 2.303 ( -5.537 4.104 2.892) 7.474 2.371 ( -4.292 3.332 -3.367) 6.393 2.551 ( -2.301 1.132 2.318) 3.457 2.596 ( -1.654 1.823 -2.076) 3.220 3.048 ( 4.195 -2.326 1.184) 4.941 3.064 ( 5.059 -2.394 -0.484) 5.617 3.452 ( -4.292 -1.688 2.119) 5.075 3.488 ( -4.135 -1.634 -1.418) 4.667 3.936 ( 5.555 -2.979 3.952) 7.440 4.016 ( 5.918 -2.249 -4.436) 7.730 4.292 ( -3.814 -2.177 0.738) 4.453 4.315 ( -2.857 -2.416 -1.585) 4.063 4.992 ( 0.633 1.406 3.789) 4.091 5.064 ( 2.297 1.056 -3.726) 4.503 6.830 ( 1.328 0.622 1.578) 2.154 6.862 ( 1.705 1.139 -1.778) 2.714 13.271 ( -3.665 -0.400 0.891) 3.793 13.295 ( -4.027 -0.337 -1.528) 4.320 13.521 ( 0.538 -0.541 0.566) 0.950 13.535 ( 0.891 -0.855 -0.887) 1.520 ======================= Grid point 222 (74/84) ======================= q-point: (-0.25 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 0.489 5.878 14.082) 15.267 1.171 ( -3.854 8.533 11.402) 14.754 1.283 ( 1.042 4.652 -9.391) 10.532 1.390 ( -3.328 6.864 -11.462) 13.768 1.712 ( 1.004 7.448 4.143) 8.582 1.760 ( 3.834 4.185 -1.457) 5.860 1.832 ( -2.553 4.970 4.846) 7.396 1.901 ( -2.095 2.361 -2.030) 3.753 1.994 ( -0.852 5.108 3.232) 6.105 2.098 ( -0.517 5.246 -5.394) 7.542 2.203 ( -2.522 0.064 0.138) 2.527 2.233 ( -4.703 2.362 -3.545) 6.345 2.490 ( -4.301 -0.100 2.432) 4.942 2.532 ( -3.641 1.313 -2.032) 4.371 3.187 ( 6.161 -5.372 2.384) 8.515 3.215 ( 6.475 -5.962 -0.336) 8.808 3.402 ( -4.616 -2.372 2.362) 5.702 3.439 ( -4.414 -2.336 -1.446) 5.199 4.067 ( 5.429 -2.544 3.467) 6.926 4.120 ( 3.063 -1.643 -1.725) 3.881 4.245 ( -4.492 -1.606 1.219) 4.923 4.301 ( -0.778 0.030 -4.886) 4.948 4.983 ( 0.472 1.833 5.103) 5.443 5.082 ( 1.373 1.309 -5.243) 5.575 6.845 ( 1.139 0.577 1.402) 1.896 6.873 ( 1.170 1.263 -1.543) 2.312 13.212 ( -3.734 -0.454 0.855) 3.858 13.234 ( -2.797 0.118 -1.358) 3.111 13.535 ( 0.333 -0.615 1.258) 1.440 13.562 ( 0.785 -0.969 -1.495) 1.946 ======================= Grid point 223 (75/84) ======================= q-point: (-0.12 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( -0.000 5.993 16.049) 17.132 1.040 ( -0.000 6.450 12.364) 13.945 1.240 ( -0.000 4.174 -8.544) 9.509 1.262 ( -0.000 8.526 -12.343) 15.001 1.568 ( -0.000 13.406 14.485) 19.736 1.744 ( -0.000 3.226 1.620) 3.610 1.782 ( -0.000 4.130 -6.895) 8.037 1.783 ( -0.000 4.602 -2.390) 5.186 1.979 ( -0.000 1.475 0.319) 1.509 2.061 ( -0.000 1.432 -7.599) 7.733 2.183 ( 0.000 -1.634 0.782) 1.812 2.205 ( 0.000 -0.725 -1.480) 1.648 2.439 ( -0.000 0.314 2.092) 2.116 2.471 ( -0.000 1.956 -1.447) 2.433 3.348 ( 0.000 -0.588 2.386) 2.457 3.354 ( 0.000 -7.422 4.022) 8.442 3.391 ( 0.000 -0.663 -2.139) 2.239 3.404 ( 0.000 -10.105 -0.892) 10.145 4.156 ( 0.000 -1.932 1.587) 2.501 4.173 ( -0.000 0.673 4.163) 4.217 4.186 ( 0.000 -1.784 -1.493) 2.326 4.267 ( -0.000 4.301 -6.180) 7.530 4.966 ( -0.000 1.632 5.726) 5.954 5.079 ( -0.000 1.138 -6.059) 6.165 6.850 ( -0.000 0.301 0.898) 0.947 6.869 ( -0.000 1.077 -1.097) 1.537 13.177 ( 0.000 -0.064 1.601) 1.603 13.207 ( -0.000 0.159 -1.631) 1.639 13.545 ( 0.000 -0.500 1.731) 1.802 13.580 ( 0.000 -0.830 -1.917) 2.089 ======================= Grid point 226 (76/84) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 8.893 0.000 4.363) 9.906 1.293 ( 5.224 0.000 -3.532) 6.306 1.485 ( 9.249 0.000 4.895) 10.464 1.562 ( 6.055 0.000 -2.201) 6.443 1.661 ( -1.129 -0.000 -0.279) 1.163 1.670 ( -0.385 -0.000 -0.882) 0.963 1.920 ( 1.931 0.000 -0.328) 1.959 1.935 ( 1.804 0.000 -1.407) 2.288 2.083 ( 2.861 0.000 0.986) 3.026 2.100 ( 7.596 0.000 -0.016) 7.596 2.413 ( 0.588 0.000 3.096) 3.151 2.437 ( 6.275 0.000 0.507) 6.295 2.602 ( -5.691 -0.000 0.466) 5.710 2.636 ( -1.769 -0.000 -2.774) 3.290 3.007 ( -0.674 -0.000 1.003) 1.208 3.018 ( 0.991 0.000 -0.407) 1.072 3.542 ( -1.933 -0.000 1.190) 2.270 3.567 ( -1.189 -0.000 -1.232) 1.712 3.896 ( -2.355 -0.000 0.772) 2.478 3.913 ( -2.329 -0.000 -1.041) 2.551 4.303 ( -2.354 -0.000 1.661) 2.881 4.336 ( -3.399 -0.000 -1.733) 3.815 4.995 ( 2.478 0.000 0.275) 2.493 5.000 ( 0.071 0.000 -0.268) 0.277 6.807 ( 0.524 0.000 0.880) 1.025 6.827 ( 1.433 0.000 -1.303) 1.937 13.344 ( -0.104 -0.000 1.919) 1.922 13.382 ( -0.950 -0.000 -2.034) 2.244 13.506 ( -0.865 -0.000 0.521) 1.009 13.523 ( -0.946 -0.000 -1.407) 1.695 ======================= Grid point 227 (77/84) ======================= q-point: ( 0.38 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 4.096 1.965 1.319) 4.731 1.353 ( 3.640 2.431 -1.046) 4.500 1.583 ( 2.956 2.803 2.892) 4.996 1.612 ( 1.854 0.588 -0.424) 1.990 1.644 ( 1.089 1.342 2.065) 2.693 1.686 ( 1.277 -1.251 -2.018) 2.696 1.961 ( 3.611 0.597 0.048) 3.660 1.988 ( 2.180 -0.375 -2.735) 3.518 2.136 ( 1.622 -1.602 4.831) 5.342 2.213 ( 3.891 -0.284 -2.701) 4.745 2.343 ( -6.457 -1.118 2.813) 7.132 2.397 ( -8.592 -0.358 -3.021) 9.114 2.629 ( 7.082 0.546 2.456) 7.516 2.673 ( 5.029 0.487 -1.971) 5.424 3.013 ( 1.682 1.009 1.897) 2.729 3.039 ( 1.959 1.598 -0.803) 2.652 3.493 ( -4.000 -0.409 1.585) 4.322 3.526 ( -3.700 -0.300 -1.757) 4.107 3.863 ( 0.299 2.066 1.279) 2.448 3.898 ( 0.986 -0.183 -2.409) 2.609 4.260 ( -4.195 -2.302 0.590) 4.822 4.271 ( -5.270 -2.114 -0.538) 5.703 5.008 ( 0.902 0.265 1.869) 2.092 5.042 ( 2.998 0.221 -1.658) 3.434 6.823 ( 1.353 0.160 1.623) 2.120 6.857 ( 2.103 0.305 -1.969) 2.897 13.319 ( -2.775 -0.080 1.439) 3.127 13.348 ( -2.906 0.002 -1.467) 3.255 13.500 ( 0.251 -0.095 0.290) 0.395 13.512 ( -0.398 -0.183 -1.001) 1.093 ======================= Grid point 228 (78/84) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( -0.306 6.480 5.020) 8.202 1.383 ( 2.402 2.517 -4.909) 6.017 1.521 ( -2.480 6.212 5.237) 8.495 1.595 ( -1.897 2.269 -2.403) 3.811 1.701 ( 4.090 -1.484 1.485) 4.597 1.743 ( 2.970 -1.756 -2.835) 4.465 1.985 ( -0.269 3.547 1.339) 3.800 2.010 ( 3.093 2.681 -1.255) 4.281 2.125 ( -2.920 -0.102 3.269) 4.385 2.184 ( -4.482 0.950 -2.884) 5.414 2.287 ( -3.540 -3.246 2.600) 5.462 2.344 ( -1.625 -3.176 -3.174) 4.775 2.686 ( 3.102 6.206 3.142) 7.616 2.733 ( 4.424 5.565 -1.808) 7.335 3.036 ( 2.372 1.283 0.991) 2.874 3.050 ( 2.858 1.526 -0.422) 3.267 3.424 ( -4.696 -0.693 1.818) 5.083 3.456 ( -4.884 -0.785 -1.541) 5.181 3.883 ( 3.351 -0.889 3.389) 4.848 3.960 ( 4.276 -2.237 -4.616) 6.678 4.213 ( -5.366 -3.965 0.554) 6.695 4.227 ( -4.385 -4.338 -0.890) 6.232 5.020 ( 1.142 0.826 3.636) 3.900 5.086 ( 2.718 0.692 -3.286) 4.320 6.845 ( 1.591 0.501 2.069) 2.658 6.886 ( 2.021 0.790 -2.306) 3.167 13.262 ( -3.931 -0.296 1.378) 4.176 13.291 ( -3.582 -0.030 -1.615) 3.929 13.510 ( 0.315 -0.314 0.114) 0.459 13.518 ( 0.690 -0.578 -0.627) 1.097 ======================= Grid point 229 (79/84) ======================= q-point: (-0.38 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 1.058 7.143 10.137) 12.445 1.363 ( -2.705 6.681 3.492) 8.009 1.392 ( 0.135 4.553 -3.707) 5.872 1.508 ( -3.780 3.550 -7.283) 8.941 1.789 ( 3.857 -1.360 0.959) 4.200 1.813 ( 3.113 -0.883 -1.863) 3.734 1.917 ( -1.229 4.069 2.598) 4.982 1.977 ( -0.984 4.321 -3.395) 5.583 2.106 ( 0.770 0.746 2.604) 2.816 2.142 ( 0.458 0.226 -1.221) 1.324 2.235 ( -4.988 1.640 4.398) 6.849 2.314 ( -4.817 0.211 -3.435) 5.920 2.602 ( -0.013 10.196 3.117) 10.662 2.664 ( 0.437 11.174 -3.218) 11.636 3.082 ( 3.038 -2.190 2.120) 4.303 3.115 ( 3.898 -2.194 -1.256) 4.646 3.360 ( -4.028 -1.240 2.002) 4.667 3.393 ( -4.085 -1.634 -1.499) 4.648 3.990 ( 5.247 -3.604 4.363) 7.717 4.061 ( 2.841 -2.917 -2.638) 4.851 4.174 ( -5.169 -4.173 1.570) 6.826 4.235 ( -1.249 -5.376 -4.962) 7.421 5.023 ( 0.764 1.427 4.787) 5.054 5.112 ( 1.601 1.148 -4.530) 4.940 6.861 ( 1.137 0.713 2.109) 2.500 6.903 ( 1.256 1.171 -2.276) 2.851 13.203 ( -3.142 -0.281 1.624) 3.548 13.236 ( -2.513 0.112 -1.857) 3.126 13.520 ( 0.234 -0.592 0.776) 1.003 13.540 ( 0.705 -0.834 -1.218) 1.636 ======================= Grid point 230 (80/84) ======================= q-point: (-0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -0.000 6.885 14.703) 16.235 1.222 ( -0.000 8.084 8.396) 11.655 1.358 ( -0.000 5.145 -5.732) 7.702 1.418 ( -0.000 4.288 -13.879) 14.526 1.833 ( -0.000 3.005 2.894) 4.172 1.848 ( -0.000 4.824 2.716) 5.536 1.856 ( -0.000 0.321 -0.158) 0.358 1.910 ( -0.000 5.080 -3.766) 6.324 2.072 ( -0.000 8.813 5.623) 10.454 2.140 ( 0.000 -1.552 2.343) 2.810 2.188 ( 0.000 -0.177 -2.662) 2.667 2.192 ( -0.000 6.439 -5.817) 8.678 2.490 ( -0.000 6.577 2.870) 7.176 2.551 ( -0.000 6.537 -3.426) 7.380 3.171 ( 0.000 -6.362 3.112) 7.083 3.210 ( 0.000 -5.823 -0.909) 5.894 3.330 ( 0.000 -0.924 2.195) 2.382 3.368 ( 0.000 -1.250 -1.870) 2.250 4.096 ( 0.000 -2.937 1.774) 3.431 4.130 ( 0.000 -2.738 -1.761) 3.255 4.143 ( 0.000 -3.539 6.534) 7.431 4.286 ( 0.000 -3.052 -8.617) 9.141 5.010 ( -0.000 1.849 5.223) 5.541 5.111 ( -0.000 1.404 -5.247) 5.432 6.863 ( -0.000 0.698 1.808) 1.938 6.899 ( -0.000 1.318 -1.970) 2.370 13.175 ( 0.000 -0.065 1.908) 1.909 13.212 ( -0.000 0.202 -1.973) 1.983 13.530 ( 0.000 -0.686 1.217) 1.397 13.557 ( 0.000 -0.995 -1.565) 1.855 ======================= Grid point 235 (81/84) ======================= q-point: ( 0.38 -0.62 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 1.783 0.000 0.290) 1.806 1.409 ( 1.486 0.000 -0.942) 1.759 1.595 ( -1.609 -0.000 1.063) 1.928 1.600 ( -1.566 -0.000 0.701) 1.716 1.681 ( 0.560 0.000 2.300) 2.367 1.726 ( 2.709 0.000 -1.848) 3.279 2.024 ( 1.381 0.000 0.009) 1.381 2.035 ( 4.627 0.000 -0.573) 4.662 2.136 ( -3.550 -0.000 4.895) 6.046 2.204 ( -8.593 -0.000 -2.059) 8.836 2.235 ( -1.048 -0.000 1.787) 2.072 2.300 ( 1.120 0.000 -4.849) 4.977 2.767 ( 7.456 0.000 0.910) 7.511 2.779 ( 6.302 0.000 0.020) 6.302 3.064 ( 3.317 0.000 2.370) 4.076 3.092 ( 2.794 0.000 -0.614) 2.861 3.417 ( -4.472 -0.000 1.849) 4.839 3.450 ( -4.831 -0.000 -1.610) 5.093 3.906 ( 2.068 0.000 -0.996) 2.295 3.907 ( 1.414 0.000 -1.126) 1.807 4.151 ( -6.474 -0.000 0.571) 6.499 4.162 ( -5.166 -0.000 -0.636) 5.205 5.030 ( 1.317 0.000 3.631) 3.863 5.094 ( 2.862 0.000 -3.142) 4.250 6.851 ( 1.696 0.000 2.243) 2.812 6.896 ( 2.137 0.000 -2.502) 3.291 13.258 ( -3.954 -0.000 1.633) 4.278 13.291 ( -3.508 -0.000 -1.753) 3.921 13.507 ( -0.014 -0.000 -0.158) 0.158 13.510 ( 0.841 0.000 -0.452) 0.955 ======================= Grid point 237 (82/84) ======================= q-point: (-0.50 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 1.488 5.972 3.622) 7.141 1.442 ( 2.263 0.656 -3.502) 4.221 1.511 ( -4.563 3.916 3.170) 6.797 1.560 ( -3.831 0.299 -1.921) 4.296 1.716 ( 1.609 -3.061 1.801) 3.899 1.770 ( 1.965 -1.547 -3.608) 4.389 1.982 ( -4.384 0.670 3.023) 5.367 2.037 ( -5.068 0.939 -2.311) 5.648 2.115 ( 1.952 0.487 2.387) 3.121 2.145 ( 4.199 -0.153 -0.344) 4.216 2.242 ( -0.442 0.169 2.194) 2.245 2.303 ( -2.068 -0.199 -4.120) 4.614 2.827 ( 3.762 5.844 2.693) 7.453 2.867 ( 4.084 2.739 -1.491) 5.139 3.104 ( 2.808 3.143 1.914) 4.628 3.129 ( 3.469 2.459 -0.444) 4.275 3.345 ( -3.913 -0.073 1.567) 4.216 3.368 ( -4.499 -0.259 -0.953) 4.606 3.924 ( 2.599 -0.736 2.197) 3.482 3.985 ( 2.898 -3.916 -3.799) 6.178 4.074 ( -4.944 -3.482 0.840) 6.105 4.101 ( -4.239 -3.488 -1.841) 5.790 5.047 ( 0.907 0.514 4.786) 4.899 5.132 ( 1.721 0.436 -4.137) 4.502 6.874 ( 1.155 0.317 2.482) 2.756 6.923 ( 1.318 0.480 -2.685) 3.029 13.199 ( -2.828 -0.087 2.010) 3.471 13.238 ( -2.390 0.050 -2.156) 3.219 13.510 ( 0.152 -0.239 0.503) 0.578 13.525 ( 0.654 -0.319 -1.120) 1.335 ======================= Grid point 238 (83/84) ======================= q-point: (-0.38 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -0.000 7.347 8.915) 11.552 1.395 ( -0.000 5.933 4.191) 7.264 1.461 ( -0.000 3.093 -2.784) 4.161 1.489 ( -0.000 1.789 -8.870) 9.049 1.784 ( 0.000 -4.494 0.952) 4.594 1.818 ( 0.000 -2.435 -2.820) 3.726 1.930 ( -0.000 1.260 2.483) 2.785 1.978 ( -0.000 0.817 -2.417) 2.551 2.131 ( -0.000 0.897 4.419) 4.509 2.210 ( -0.000 0.936 3.047) 3.187 2.223 ( -0.000 2.861 -5.279) 6.005 2.239 ( -0.000 0.087 -0.372) 0.382 2.748 ( -0.000 11.861 4.157) 12.569 2.819 ( -0.000 10.922 -3.171) 11.373 3.099 ( -0.000 0.880 2.279) 2.443 3.139 ( -0.000 0.668 -1.677) 1.805 3.309 ( 0.000 -0.681 1.689) 1.821 3.336 ( 0.000 -1.323 -1.143) 1.748 4.017 ( 0.000 -6.076 5.448) 8.161 4.030 ( 0.000 -2.243 1.913) 2.948 4.068 ( 0.000 -2.117 -2.042) 2.941 4.138 ( 0.000 -8.542 -7.259) 11.210 5.045 ( -0.000 1.045 5.157) 5.262 5.139 ( -0.000 0.875 -4.631) 4.713 6.879 ( -0.000 0.571 2.401) 2.468 6.927 ( -0.000 0.906 -2.582) 2.736 13.174 ( 0.000 -0.035 2.173) 2.173 13.216 ( -0.000 0.133 -2.273) 2.277 13.516 ( 0.000 -0.473 0.823) 0.949 13.537 ( 0.000 -0.628 -1.403) 1.537 ======================= Grid point 246 (84/84) ======================= q-point: (-0.50 0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 0.000 -0.000 1.253) 1.253 1.478 ( -0.000 0.000 -0.769) 0.769 1.484 ( 0.000 -0.000 0.421) 0.421 1.486 ( -0.000 0.000 0.260) 0.260 1.710 ( 0.000 -0.000 1.983) 1.983 1.779 ( 0.000 -0.000 -5.005) 5.005 1.932 ( 0.000 -0.000 2.949) 2.949 1.983 ( 0.000 -0.000 -2.439) 2.439 2.151 ( 0.000 -0.000 5.721) 5.721 2.206 ( 0.000 -0.000 3.040) 3.040 2.240 ( 0.000 -0.000 -0.990) 0.990 2.268 ( 0.000 -0.000 -6.563) 6.563 2.907 ( -0.000 0.000 0.269) 0.269 2.909 ( 0.000 -0.000 0.373) 0.373 3.176 ( 0.000 -0.000 1.965) 1.965 3.186 ( 0.000 -0.000 0.978) 0.978 3.301 ( -0.000 0.000 1.188) 1.188 3.316 ( 0.000 -0.000 -0.472) 0.472 3.954 ( 0.000 -0.000 -1.085) 1.085 3.967 ( -0.000 0.000 -2.286) 2.286 4.002 ( 0.000 -0.000 1.947) 1.947 4.041 ( 0.000 -0.000 -2.163) 2.163 5.058 ( 0.000 -0.000 5.195) 5.195 5.150 ( 0.000 -0.000 -4.405) 4.405 6.887 ( 0.000 -0.000 2.604) 2.604 6.938 ( 0.000 -0.000 -2.802) 2.802 13.173 ( 0.000 -0.000 2.274) 2.274 13.218 ( 0.000 -0.000 -2.389) 2.389 13.510 ( 0.000 -0.000 0.684) 0.684 13.529 ( 0.000 -0.000 -1.365) 1.365 =================== 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 3/13440 10.0 82.225 79.247 92.210 0.000 0.000 -0.000 3/13440 20.0 15.457 18.192 17.067 0.000 0.000 -0.000 3/13440 30.0 6.964 8.436 7.563 0.000 0.000 -0.000 3/13440 40.0 4.326 5.236 4.606 0.000 0.000 -0.000 3/13440 50.0 3.131 3.765 3.279 0.000 0.000 -0.000 3/13440 60.0 2.463 2.942 2.548 0.000 0.000 -0.000 3/13440 70.0 2.038 2.420 2.089 0.000 0.000 -0.000 3/13440 80.0 1.743 2.060 1.774 0.000 0.000 -0.000 3/13440 90.0 1.526 1.796 1.545 0.000 0.000 -0.000 3/13440 100.0 1.360 1.595 1.371 0.000 0.000 -0.000 3/13440 110.0 1.228 1.435 1.233 0.000 0.000 -0.000 3/13440 120.0 1.121 1.306 1.122 0.000 0.000 -0.000 3/13440 130.0 1.032 1.199 1.030 0.000 0.000 -0.000 3/13440 140.0 0.958 1.109 0.952 0.000 0.000 -0.000 3/13440 150.0 0.894 1.032 0.886 0.000 0.000 -0.000 3/13440 160.0 0.839 0.965 0.829 0.000 0.000 -0.000 3/13440 170.0 0.790 0.907 0.779 0.000 0.000 -0.000 3/13440 180.0 0.748 0.856 0.735 0.000 0.000 -0.000 3/13440 190.0 0.710 0.811 0.696 0.000 0.000 -0.000 3/13440 200.0 0.676 0.770 0.661 0.000 0.000 -0.000 3/13440 210.0 0.646 0.733 0.630 0.000 0.000 -0.000 3/13440 220.0 0.619 0.700 0.601 0.000 0.000 -0.000 3/13440 230.0 0.594 0.670 0.575 0.000 0.000 -0.000 3/13440 240.0 0.571 0.643 0.552 0.000 0.000 -0.000 3/13440 250.0 0.550 0.617 0.530 0.000 0.000 -0.000 3/13440 260.0 0.530 0.594 0.510 0.000 0.000 -0.000 3/13440 270.0 0.512 0.573 0.492 0.000 0.000 -0.000 3/13440 280.0 0.496 0.553 0.475 0.000 0.000 -0.000 3/13440 290.0 0.480 0.534 0.459 0.000 0.000 -0.000 3/13440 300.0 0.466 0.517 0.444 0.000 0.000 -0.000 3/13440 310.0 0.453 0.501 0.430 0.000 0.000 -0.000 3/13440 320.0 0.440 0.486 0.417 0.000 0.000 -0.000 3/13440 330.0 0.428 0.471 0.405 0.000 0.000 -0.000 3/13440 340.0 0.417 0.458 0.393 0.000 0.000 -0.000 3/13440 350.0 0.406 0.446 0.383 0.000 0.000 -0.000 3/13440 360.0 0.397 0.434 0.372 0.000 0.000 -0.000 3/13440 370.0 0.387 0.423 0.363 0.000 0.000 -0.000 3/13440 380.0 0.378 0.412 0.354 0.000 0.000 -0.000 3/13440 390.0 0.370 0.402 0.345 0.000 0.000 -0.000 3/13440 400.0 0.362 0.392 0.337 0.000 0.000 -0.000 3/13440 410.0 0.354 0.383 0.329 0.000 0.000 -0.000 3/13440 420.0 0.347 0.375 0.322 0.000 0.000 -0.000 3/13440 430.0 0.340 0.366 0.315 0.000 0.000 -0.000 3/13440 440.0 0.333 0.358 0.308 0.000 0.000 -0.000 3/13440 450.0 0.327 0.351 0.301 0.000 0.000 -0.000 3/13440 460.0 0.321 0.344 0.295 0.000 0.000 -0.000 3/13440 470.0 0.315 0.337 0.289 0.000 0.000 -0.000 3/13440 480.0 0.309 0.330 0.283 0.000 0.000 -0.000 3/13440 490.0 0.304 0.324 0.278 0.000 0.000 -0.000 3/13440 500.0 0.299 0.318 0.273 0.000 0.000 -0.000 3/13440 510.0 0.294 0.312 0.268 0.000 0.000 -0.000 3/13440 520.0 0.289 0.306 0.263 0.000 0.000 -0.000 3/13440 530.0 0.285 0.301 0.258 0.000 0.000 -0.000 3/13440 540.0 0.280 0.296 0.254 0.000 0.000 -0.000 3/13440 550.0 0.276 0.291 0.250 0.000 0.000 -0.000 3/13440 560.0 0.272 0.286 0.245 0.000 0.000 -0.000 3/13440 570.0 0.268 0.281 0.241 0.000 0.000 -0.000 3/13440 580.0 0.264 0.277 0.237 0.000 0.000 -0.000 3/13440 590.0 0.261 0.272 0.234 0.000 0.000 -0.000 3/13440 600.0 0.257 0.268 0.230 0.000 0.000 -0.000 3/13440 610.0 0.254 0.264 0.227 0.000 0.000 -0.000 3/13440 620.0 0.250 0.260 0.223 0.000 0.000 -0.000 3/13440 630.0 0.247 0.256 0.220 0.000 0.000 -0.000 3/13440 640.0 0.244 0.253 0.217 0.000 0.000 -0.000 3/13440 650.0 0.241 0.249 0.214 0.000 0.000 -0.000 3/13440 660.0 0.238 0.246 0.211 0.000 0.000 -0.000 3/13440 670.0 0.235 0.242 0.208 0.000 0.000 -0.000 3/13440 680.0 0.232 0.239 0.205 0.000 0.000 -0.000 3/13440 690.0 0.229 0.236 0.202 0.000 0.000 -0.000 3/13440 700.0 0.227 0.233 0.200 0.000 0.000 -0.000 3/13440 710.0 0.224 0.230 0.197 0.000 0.000 -0.000 3/13440 720.0 0.222 0.227 0.194 0.000 0.000 -0.000 3/13440 730.0 0.219 0.224 0.192 0.000 0.000 -0.000 3/13440 740.0 0.217 0.221 0.190 0.000 0.000 -0.000 3/13440 750.0 0.215 0.218 0.187 0.000 0.000 -0.000 3/13440 760.0 0.212 0.216 0.185 0.000 0.000 -0.000 3/13440 770.0 0.210 0.213 0.183 0.000 0.000 -0.000 3/13440 780.0 0.208 0.211 0.181 0.000 0.000 -0.000 3/13440 790.0 0.206 0.208 0.179 0.000 0.000 -0.000 3/13440 800.0 0.204 0.206 0.177 0.000 0.000 -0.000 3/13440 810.0 0.202 0.204 0.175 0.000 0.000 -0.000 3/13440 820.0 0.200 0.201 0.173 0.000 0.000 -0.000 3/13440 830.0 0.198 0.199 0.171 0.000 0.000 -0.000 3/13440 840.0 0.196 0.197 0.169 0.000 0.000 -0.000 3/13440 850.0 0.195 0.195 0.167 0.000 0.000 -0.000 3/13440 860.0 0.193 0.193 0.165 0.000 0.000 -0.000 3/13440 870.0 0.191 0.191 0.164 0.000 0.000 -0.000 3/13440 880.0 0.190 0.189 0.162 0.000 0.000 -0.000 3/13440 890.0 0.188 0.187 0.160 0.000 0.000 -0.000 3/13440 900.0 0.186 0.185 0.159 0.000 0.000 -0.000 3/13440 910.0 0.185 0.183 0.157 0.000 0.000 -0.000 3/13440 920.0 0.183 0.182 0.156 0.000 0.000 -0.000 3/13440 930.0 0.182 0.180 0.154 0.000 0.000 -0.000 3/13440 940.0 0.180 0.178 0.153 0.000 0.000 -0.000 3/13440 950.0 0.179 0.176 0.151 0.000 0.000 -0.000 3/13440 960.0 0.177 0.175 0.150 0.000 0.000 -0.000 3/13440 970.0 0.176 0.173 0.148 0.000 0.000 -0.000 3/13440 980.0 0.175 0.172 0.147 0.000 0.000 -0.000 3/13440 990.0 0.173 0.170 0.146 0.000 0.000 -0.000 3/13440 1000.0 0.172 0.168 0.144 0.000 0.000 -0.000 3/13440 Thermal conductivity related properties were written into "kappa-m887.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:23:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|