----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:41:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.611009010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.671282189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.459680170000000 Atomic positions (fractional): *1 Ba 0.47986332417671 0.25000000000000 0.07920652335875 137.327 *2 Ba 0.21035966596989 0.54130037130407 0.20918340955855 137.327 3 Ba 0.21035966596989 0.95869962869593 0.20918340955855 137.327 4 Ba 0.71035966596989 0.54130037130407 0.29081659044145 137.327 5 Ba 0.71035966596989 0.95869962869593 0.29081659044145 137.327 6 Ba 0.97986332417671 0.25000000000000 0.42079347664125 137.327 7 Ba 0.02013667582329 0.75000000000000 0.57920652335875 137.327 8 Ba 0.28964033403011 0.04130037130407 0.70918340955855 137.327 9 Ba 0.28964033403011 0.45869962869593 0.70918340955855 137.327 10 Ba 0.78964033403011 0.04130037130407 0.79081659044145 137.327 11 Ba 0.78964033403011 0.45869962869593 0.79081659044145 137.327 12 Ba 0.52013667582329 0.75000000000000 0.92079347664125 137.327 *13 Si 0.95875886665924 0.75000000000000 0.01338361042357 28.085 14 Si 0.45875886665924 0.75000000000000 0.48661638957643 28.085 15 Si 0.54124113334076 0.25000000000000 0.51338361042357 28.085 16 Si 0.04124113334076 0.25000000000000 0.98661638957643 28.085 *17 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 18 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 19 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 20 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.611009010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.671282189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.459680170000000 Atomic positions (fractional): *1 Ba 0.47986332417671 0.25000000000000 0.07920652335875 137.327 > 1 *2 Ba 0.21035966596989 0.54130037130407 0.20918340955855 137.327 > 2 3 Ba 0.21035966596989 0.95869962869593 0.20918340955855 137.327 > 3 4 Ba 0.71035966596989 0.54130037130407 0.29081659044145 137.327 > 4 5 Ba 0.71035966596989 0.95869962869593 0.29081659044145 137.327 > 5 6 Ba 0.97986332417671 0.25000000000000 0.42079347664125 137.327 > 6 7 Ba 0.02013667582329 0.75000000000000 0.57920652335875 137.327 > 7 8 Ba 0.28964033403011 0.04130037130407 0.70918340955855 137.327 > 8 9 Ba 0.28964033403011 0.45869962869593 0.70918340955855 137.327 > 9 10 Ba 0.78964033403011 0.04130037130407 0.79081659044145 137.327 > 10 11 Ba 0.78964033403011 0.45869962869593 0.79081659044145 137.327 > 11 12 Ba 0.52013667582329 0.75000000000000 0.92079347664125 137.327 > 12 *13 Si 0.95875886665924 0.75000000000000 0.01338361042357 28.085 > 13 14 Si 0.45875886665924 0.75000000000000 0.48661638957643 28.085 > 14 15 Si 0.54124113334076 0.25000000000000 0.51338361042357 28.085 > 15 16 Si 0.04124113334076 0.25000000000000 0.98661638957643 28.085 > 16 *17 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 17 18 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 18 19 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 19 20 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.222018020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.671282189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.919360340000001 Atomic positions (fractional): *1 Ba 0.23993166208836 0.25000000000000 0.03960326167937 137.327 > 1 2 Ba 0.73993166208836 0.25000000000000 0.03960326167937 137.327 > 1 3 Ba 0.23993166208836 0.25000000000000 0.53960326167937 137.327 > 1 4 Ba 0.73993166208836 0.25000000000000 0.53960326167937 137.327 > 1 *5 Ba 0.10517983298494 0.54130037130407 0.10459170477927 137.327 > 2 6 Ba 0.60517983298494 0.54130037130407 0.10459170477927 137.327 > 2 7 Ba 0.10517983298494 0.54130037130407 0.60459170477927 137.327 > 2 8 Ba 0.60517983298494 0.54130037130407 0.60459170477927 137.327 > 2 9 Ba 0.10517983298494 0.95869962869593 0.10459170477927 137.327 > 3 10 Ba 0.60517983298494 0.95869962869593 0.10459170477927 137.327 > 3 11 Ba 0.10517983298494 0.95869962869593 0.60459170477927 137.327 > 3 12 Ba 0.60517983298494 0.95869962869593 0.60459170477927 137.327 > 3 13 Ba 0.35517983298494 0.54130037130407 0.14540829522073 137.327 > 4 14 Ba 0.85517983298494 0.54130037130407 0.14540829522073 137.327 > 4 15 Ba 0.35517983298494 0.54130037130407 0.64540829522073 137.327 > 4 16 Ba 0.85517983298494 0.54130037130407 0.64540829522073 137.327 > 4 17 Ba 0.35517983298494 0.95869962869593 0.14540829522073 137.327 > 5 18 Ba 0.85517983298494 0.95869962869593 0.14540829522073 137.327 > 5 19 Ba 0.35517983298494 0.95869962869593 0.64540829522073 137.327 > 5 20 Ba 0.85517983298494 0.95869962869593 0.64540829522073 137.327 > 5 21 Ba 0.48993166208836 0.25000000000000 0.21039673832063 137.327 > 6 22 Ba 0.98993166208836 0.25000000000000 0.21039673832063 137.327 > 6 23 Ba 0.48993166208836 0.25000000000000 0.71039673832063 137.327 > 6 24 Ba 0.98993166208836 0.25000000000000 0.71039673832063 137.327 > 6 25 Ba 0.01006833791164 0.75000000000000 0.28960326167937 137.327 > 7 26 Ba 0.51006833791164 0.75000000000000 0.28960326167937 137.327 > 7 27 Ba 0.01006833791164 0.75000000000000 0.78960326167937 137.327 > 7 28 Ba 0.51006833791164 0.75000000000000 0.78960326167937 137.327 > 7 29 Ba 0.14482016701506 0.04130037130407 0.35459170477927 137.327 > 8 30 Ba 0.64482016701506 0.04130037130407 0.35459170477927 137.327 > 8 31 Ba 0.14482016701506 0.04130037130407 0.85459170477927 137.327 > 8 32 Ba 0.64482016701506 0.04130037130407 0.85459170477927 137.327 > 8 33 Ba 0.14482016701506 0.45869962869593 0.35459170477927 137.327 > 9 34 Ba 0.64482016701506 0.45869962869593 0.35459170477927 137.327 > 9 35 Ba 0.14482016701506 0.45869962869593 0.85459170477927 137.327 > 9 36 Ba 0.64482016701506 0.45869962869593 0.85459170477927 137.327 > 9 37 Ba 0.39482016701506 0.04130037130407 0.39540829522073 137.327 > 10 38 Ba 0.89482016701506 0.04130037130407 0.39540829522073 137.327 > 10 39 Ba 0.39482016701506 0.04130037130407 0.89540829522073 137.327 > 10 40 Ba 0.89482016701506 0.04130037130407 0.89540829522073 137.327 > 10 41 Ba 0.39482016701506 0.45869962869593 0.39540829522073 137.327 > 11 42 Ba 0.89482016701506 0.45869962869593 0.39540829522073 137.327 > 11 43 Ba 0.39482016701506 0.45869962869593 0.89540829522073 137.327 > 11 44 Ba 0.89482016701506 0.45869962869593 0.89540829522073 137.327 > 11 45 Ba 0.26006833791164 0.75000000000000 0.46039673832063 137.327 > 12 46 Ba 0.76006833791164 0.75000000000000 0.46039673832063 137.327 > 12 47 Ba 0.26006833791164 0.75000000000000 0.96039673832063 137.327 > 12 48 Ba 0.76006833791164 0.75000000000000 0.96039673832063 137.327 > 12 *49 Si 0.47937943332962 0.75000000000000 0.00669180521179 28.085 > 13 50 Si 0.97937943332962 0.75000000000000 0.00669180521179 28.085 > 13 51 Si 0.47937943332962 0.75000000000000 0.50669180521179 28.085 > 13 52 Si 0.97937943332962 0.75000000000000 0.50669180521179 28.085 > 13 53 Si 0.22937943332962 0.75000000000000 0.24330819478821 28.085 > 14 54 Si 0.72937943332962 0.75000000000000 0.24330819478821 28.085 > 14 55 Si 0.22937943332962 0.75000000000000 0.74330819478821 28.085 > 14 56 Si 0.72937943332962 0.75000000000000 0.74330819478821 28.085 > 14 57 Si 0.27062056667038 0.25000000000000 0.25669180521179 28.085 > 15 58 Si 0.77062056667038 0.25000000000000 0.25669180521179 28.085 > 15 59 Si 0.27062056667038 0.25000000000000 0.75669180521179 28.085 > 15 60 Si 0.77062056667038 0.25000000000000 0.75669180521179 28.085 > 15 61 Si 0.02062056667038 0.25000000000000 0.49330819478821 28.085 > 16 62 Si 0.52062056667038 0.25000000000000 0.49330819478821 28.085 > 16 63 Si 0.02062056667038 0.25000000000000 0.99330819478821 28.085 > 16 64 Si 0.52062056667038 0.25000000000000 0.99330819478821 28.085 > 16 *65 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 17 66 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 17 67 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 17 68 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 17 69 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 18 70 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 18 71 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 18 72 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 18 73 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 19 74 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 19 75 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 19 76 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 19 77 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 20 78 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 20 79 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 20 80 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.1003719 0.0000000 0.0000000 0.0000000 23.5265509 0.0000000 0.0000000 0.0000000 19.7764388 -------------------------- Born effective charges -------------------------- 1 Ba 2.3097893 0.0000000 0.2830399 0.0000000 2.7713611 0.0000000 0.6987794 0.0000000 2.1838335 2 Ba 2.5941688 0.3672414 -0.0259295 -0.3154043 2.8693086 0.3440805 0.2678930 0.2078271 2.7900127 3 Ba 2.5941688 -0.3672414 -0.0259295 0.3154043 2.8693086 -0.3440805 0.2678930 -0.2078271 2.7900127 4 Ba 2.5941688 0.3672414 0.0259295 -0.3154043 2.8693086 -0.3440805 -0.2678930 -0.2078271 2.7900127 5 Ba 2.5941688 -0.3672414 0.0259295 0.3154043 2.8693086 0.3440805 -0.2678930 0.2078271 2.7900127 6 Ba 2.3097893 0.0000000 -0.2830399 0.0000000 2.7713611 0.0000000 -0.6987794 0.0000000 2.1838335 7 Ba 2.3097893 0.0000000 -0.2830399 0.0000000 2.7713611 0.0000000 -0.6987794 0.0000000 2.1838335 8 Ba 2.5941688 -0.3672414 0.0259295 0.3154043 2.8693086 0.3440805 -0.2678930 0.2078271 2.7900127 9 Ba 2.5941688 0.3672414 0.0259295 -0.3154043 2.8693086 -0.3440805 -0.2678930 -0.2078271 2.7900127 10 Ba 2.5941688 -0.3672414 -0.0259295 0.3154043 2.8693086 -0.3440805 0.2678930 -0.2078271 2.7900127 11 Ba 2.5941688 0.3672414 -0.0259295 -0.3154043 2.8693086 0.3440805 0.2678930 0.2078271 2.7900127 12 Ba 2.3097893 0.0000000 0.2830399 0.0000000 2.7713611 0.0000000 0.6987794 0.0000000 2.1838335 13 Si -4.6357032 0.0000000 0.2684711 0.0000000 -5.5776742 0.0000000 -0.2241226 0.0000000 -5.0228859 14 Si -4.6357032 0.0000000 -0.2684711 0.0000000 -5.5776742 0.0000000 0.2241226 0.0000000 -5.0228859 15 Si -4.6357032 0.0000000 -0.2684711 0.0000000 -5.5776742 0.0000000 0.2241226 0.0000000 -5.0228859 16 Si -4.6357032 0.0000000 0.2684711 0.0000000 -5.5776742 0.0000000 -0.2241226 0.0000000 -5.0228859 17 O -2.8624236 0.6496004 0.2057612 0.1555868 -2.9323039 0.7258759 -0.1042995 -0.0669369 -2.7409731 18 O -2.8624236 -0.6496004 0.2057612 -0.1555868 -2.9323039 -0.7258759 -0.1042995 0.0669369 -2.7409731 19 O -2.8624236 0.6496004 -0.2057612 0.1555868 -2.9323039 -0.7258759 0.1042995 0.0669369 -2.7409731 20 O -2.8624236 -0.6496004 -0.2057612 -0.1555868 -2.9323039 0.7258759 0.1042995 -0.0669369 -2.7409731 ---------------------------------------------------------------------------- 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: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 994 Number of blocks in projector: 994 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: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (994, 966), data: False |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (236, 228), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.753 Solver_block: 200 / 320 - Time: 0.746 Solver_block: 300 / 320 - Time: 0.744 Solver_block: 320 / 320 - Time: 0.193 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.453 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 994 Number of blocks in projector: 994 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: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (994, 966), data: False |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (172, 168), data: True |-- (172, 168), 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 2026-01-08 23:42:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:42:02]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.611009010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.671282189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.459680170000000 Atomic positions (fractional): 1 Ba 0.47986332417671 0.25000000000000 0.07920652335875 137.327 2 Ba 0.21035966596989 0.54130037130407 0.20918340955855 137.327 3 Ba 0.21035966596989 0.95869962869593 0.20918340955855 137.327 4 Ba 0.71035966596989 0.54130037130407 0.29081659044145 137.327 5 Ba 0.71035966596989 0.95869962869593 0.29081659044145 137.327 6 Ba 0.97986332417671 0.25000000000000 0.42079347664125 137.327 7 Ba 0.02013667582329 0.75000000000000 0.57920652335875 137.327 8 Ba 0.28964033403011 0.04130037130407 0.70918340955855 137.327 9 Ba 0.28964033403011 0.45869962869593 0.70918340955855 137.327 10 Ba 0.78964033403011 0.04130037130407 0.79081659044145 137.327 11 Ba 0.78964033403011 0.45869962869593 0.79081659044145 137.327 12 Ba 0.52013667582329 0.75000000000000 0.92079347664125 137.327 13 Si 0.95875886665924 0.75000000000000 0.01338361042357 28.085 14 Si 0.45875886665924 0.75000000000000 0.48661638957643 28.085 15 Si 0.54124113334076 0.25000000000000 0.51338361042357 28.085 16 Si 0.04124113334076 0.25000000000000 0.98661638957643 28.085 17 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 18 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 19 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 20 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.222018020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.671282189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.919360340000001 Atomic positions (fractional): 1 Ba 0.23993166208836 0.25000000000000 0.03960326167937 137.327 > 1 2 Ba 0.73993166208836 0.25000000000000 0.03960326167937 137.327 > 1 3 Ba 0.23993166208836 0.25000000000000 0.53960326167937 137.327 > 1 4 Ba 0.73993166208836 0.25000000000000 0.53960326167937 137.327 > 1 5 Ba 0.10517983298494 0.54130037130407 0.10459170477927 137.327 > 5 6 Ba 0.60517983298494 0.54130037130407 0.10459170477927 137.327 > 5 7 Ba 0.10517983298494 0.54130037130407 0.60459170477927 137.327 > 5 8 Ba 0.60517983298494 0.54130037130407 0.60459170477927 137.327 > 5 9 Ba 0.10517983298494 0.95869962869593 0.10459170477927 137.327 > 9 10 Ba 0.60517983298494 0.95869962869593 0.10459170477927 137.327 > 9 11 Ba 0.10517983298494 0.95869962869593 0.60459170477927 137.327 > 9 12 Ba 0.60517983298494 0.95869962869593 0.60459170477927 137.327 > 9 13 Ba 0.35517983298494 0.54130037130407 0.14540829522073 137.327 > 13 14 Ba 0.85517983298494 0.54130037130407 0.14540829522073 137.327 > 13 15 Ba 0.35517983298494 0.54130037130407 0.64540829522073 137.327 > 13 16 Ba 0.85517983298494 0.54130037130407 0.64540829522073 137.327 > 13 17 Ba 0.35517983298494 0.95869962869593 0.14540829522073 137.327 > 17 18 Ba 0.85517983298494 0.95869962869593 0.14540829522073 137.327 > 17 19 Ba 0.35517983298494 0.95869962869593 0.64540829522073 137.327 > 17 20 Ba 0.85517983298494 0.95869962869593 0.64540829522073 137.327 > 17 21 Ba 0.48993166208836 0.25000000000000 0.21039673832063 137.327 > 21 22 Ba 0.98993166208836 0.25000000000000 0.21039673832063 137.327 > 21 23 Ba 0.48993166208836 0.25000000000000 0.71039673832063 137.327 > 21 24 Ba 0.98993166208836 0.25000000000000 0.71039673832063 137.327 > 21 25 Ba 0.01006833791164 0.75000000000000 0.28960326167937 137.327 > 25 26 Ba 0.51006833791164 0.75000000000000 0.28960326167937 137.327 > 25 27 Ba 0.01006833791164 0.75000000000000 0.78960326167937 137.327 > 25 28 Ba 0.51006833791164 0.75000000000000 0.78960326167937 137.327 > 25 29 Ba 0.14482016701506 0.04130037130407 0.35459170477927 137.327 > 29 30 Ba 0.64482016701506 0.04130037130407 0.35459170477927 137.327 > 29 31 Ba 0.14482016701506 0.04130037130407 0.85459170477927 137.327 > 29 32 Ba 0.64482016701506 0.04130037130407 0.85459170477927 137.327 > 29 33 Ba 0.14482016701506 0.45869962869593 0.35459170477927 137.327 > 33 34 Ba 0.64482016701506 0.45869962869593 0.35459170477927 137.327 > 33 35 Ba 0.14482016701506 0.45869962869593 0.85459170477927 137.327 > 33 36 Ba 0.64482016701506 0.45869962869593 0.85459170477927 137.327 > 33 37 Ba 0.39482016701506 0.04130037130407 0.39540829522073 137.327 > 37 38 Ba 0.89482016701506 0.04130037130407 0.39540829522073 137.327 > 37 39 Ba 0.39482016701506 0.04130037130407 0.89540829522073 137.327 > 37 40 Ba 0.89482016701506 0.04130037130407 0.89540829522073 137.327 > 37 41 Ba 0.39482016701506 0.45869962869593 0.39540829522073 137.327 > 41 42 Ba 0.89482016701506 0.45869962869593 0.39540829522073 137.327 > 41 43 Ba 0.39482016701506 0.45869962869593 0.89540829522073 137.327 > 41 44 Ba 0.89482016701506 0.45869962869593 0.89540829522073 137.327 > 41 45 Ba 0.26006833791164 0.75000000000000 0.46039673832063 137.327 > 45 46 Ba 0.76006833791164 0.75000000000000 0.46039673832063 137.327 > 45 47 Ba 0.26006833791164 0.75000000000000 0.96039673832063 137.327 > 45 48 Ba 0.76006833791164 0.75000000000000 0.96039673832063 137.327 > 45 49 Si 0.47937943332962 0.75000000000000 0.00669180521179 28.085 > 49 50 Si 0.97937943332962 0.75000000000000 0.00669180521179 28.085 > 49 51 Si 0.47937943332962 0.75000000000000 0.50669180521179 28.085 > 49 52 Si 0.97937943332962 0.75000000000000 0.50669180521179 28.085 > 49 53 Si 0.22937943332962 0.75000000000000 0.24330819478821 28.085 > 53 54 Si 0.72937943332962 0.75000000000000 0.24330819478821 28.085 > 53 55 Si 0.22937943332962 0.75000000000000 0.74330819478821 28.085 > 53 56 Si 0.72937943332962 0.75000000000000 0.74330819478821 28.085 > 53 57 Si 0.27062056667038 0.25000000000000 0.25669180521179 28.085 > 57 58 Si 0.77062056667038 0.25000000000000 0.25669180521179 28.085 > 57 59 Si 0.27062056667038 0.25000000000000 0.75669180521179 28.085 > 57 60 Si 0.77062056667038 0.25000000000000 0.75669180521179 28.085 > 57 61 Si 0.02062056667038 0.25000000000000 0.49330819478821 28.085 > 61 62 Si 0.52062056667038 0.25000000000000 0.49330819478821 28.085 > 61 63 Si 0.02062056667038 0.25000000000000 0.99330819478821 28.085 > 61 64 Si 0.52062056667038 0.25000000000000 0.99330819478821 28.085 > 61 65 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 65 66 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 65 67 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 65 68 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 65 69 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 69 70 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 69 71 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 69 72 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 69 73 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 73 75 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 73 76 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 73 77 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 77 78 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 77 79 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 77 80 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.1003719 0.0000000 0.0000000 0.0000000 23.5265509 0.0000000 0.0000000 0.0000000 19.7764388 -------------------------- Born effective charges -------------------------- 1 Ba 2.3097893 0.0000000 0.2830399 0.0000000 2.7713611 0.0000000 0.6987794 0.0000000 2.1838335 2 Ba 2.5941688 0.3672414 -0.0259295 -0.3154043 2.8693086 0.3440805 0.2678930 0.2078271 2.7900127 3 Ba 2.5941688 -0.3672414 -0.0259295 0.3154043 2.8693086 -0.3440805 0.2678930 -0.2078271 2.7900127 4 Ba 2.5941688 0.3672414 0.0259295 -0.3154043 2.8693086 -0.3440805 -0.2678930 -0.2078271 2.7900127 5 Ba 2.5941688 -0.3672414 0.0259295 0.3154043 2.8693086 0.3440805 -0.2678930 0.2078271 2.7900127 6 Ba 2.3097893 0.0000000 -0.2830399 0.0000000 2.7713611 0.0000000 -0.6987794 0.0000000 2.1838335 7 Ba 2.3097893 0.0000000 -0.2830399 0.0000000 2.7713611 0.0000000 -0.6987794 0.0000000 2.1838335 8 Ba 2.5941688 -0.3672414 0.0259295 0.3154043 2.8693086 0.3440805 -0.2678930 0.2078271 2.7900127 9 Ba 2.5941688 0.3672414 0.0259295 -0.3154043 2.8693086 -0.3440805 -0.2678930 -0.2078271 2.7900127 10 Ba 2.5941688 -0.3672414 -0.0259295 0.3154043 2.8693086 -0.3440805 0.2678930 -0.2078271 2.7900127 11 Ba 2.5941688 0.3672414 -0.0259295 -0.3154043 2.8693086 0.3440805 0.2678930 0.2078271 2.7900127 12 Ba 2.3097893 0.0000000 0.2830399 0.0000000 2.7713611 0.0000000 0.6987794 0.0000000 2.1838335 13 Si -4.6357032 0.0000000 0.2684711 0.0000000 -5.5776742 0.0000000 -0.2241226 0.0000000 -5.0228859 14 Si -4.6357032 0.0000000 -0.2684711 0.0000000 -5.5776742 0.0000000 0.2241226 0.0000000 -5.0228859 15 Si -4.6357032 0.0000000 -0.2684711 0.0000000 -5.5776742 0.0000000 0.2241226 0.0000000 -5.0228859 16 Si -4.6357032 0.0000000 0.2684711 0.0000000 -5.5776742 0.0000000 -0.2241226 0.0000000 -5.0228859 17 O -2.8624236 0.6496004 0.2057612 0.1555868 -2.9323039 0.7258759 -0.1042995 -0.0669369 -2.7409731 18 O -2.8624236 -0.6496004 0.2057612 -0.1555868 -2.9323039 -0.7258759 -0.1042995 0.0669369 -2.7409731 19 O -2.8624236 0.6496004 -0.2057612 0.1555868 -2.9323039 -0.7258759 0.1042995 0.0669369 -2.7409731 20 O -2.8624236 -0.6496004 -0.2057612 -0.1555868 -2.9323039 0.7258759 0.1042995 -0.0669369 -2.7409731 ---------------------------------------------------------------------------- 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[ 5, 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[ 65, 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: -0.00000002 (xzz) -0.00000002 (xzz) -0.00000002 (xzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xy) -0.00000001 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:42:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:42:12]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.611009010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.671282189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.459680170000000 Atomic positions (fractional): 1 Ba 0.47986332417671 0.25000000000000 0.07920652335875 137.327 2 Ba 0.21035966596989 0.54130037130407 0.20918340955855 137.327 3 Ba 0.21035966596989 0.95869962869593 0.20918340955855 137.327 4 Ba 0.71035966596989 0.54130037130407 0.29081659044145 137.327 5 Ba 0.71035966596989 0.95869962869593 0.29081659044145 137.327 6 Ba 0.97986332417671 0.25000000000000 0.42079347664125 137.327 7 Ba 0.02013667582329 0.75000000000000 0.57920652335875 137.327 8 Ba 0.28964033403011 0.04130037130407 0.70918340955855 137.327 9 Ba 0.28964033403011 0.45869962869593 0.70918340955855 137.327 10 Ba 0.78964033403011 0.04130037130407 0.79081659044145 137.327 11 Ba 0.78964033403011 0.45869962869593 0.79081659044145 137.327 12 Ba 0.52013667582329 0.75000000000000 0.92079347664125 137.327 13 Si 0.95875886665924 0.75000000000000 0.01338361042357 28.085 14 Si 0.45875886665924 0.75000000000000 0.48661638957643 28.085 15 Si 0.54124113334076 0.25000000000000 0.51338361042357 28.085 16 Si 0.04124113334076 0.25000000000000 0.98661638957643 28.085 17 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 18 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 19 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 20 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.222018020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.671282189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.919360340000001 Atomic positions (fractional): 1 Ba 0.23993166208836 0.25000000000000 0.03960326167937 137.327 > 1 2 Ba 0.73993166208836 0.25000000000000 0.03960326167937 137.327 > 1 3 Ba 0.23993166208836 0.25000000000000 0.53960326167937 137.327 > 1 4 Ba 0.73993166208836 0.25000000000000 0.53960326167937 137.327 > 1 5 Ba 0.10517983298494 0.54130037130407 0.10459170477927 137.327 > 5 6 Ba 0.60517983298494 0.54130037130407 0.10459170477927 137.327 > 5 7 Ba 0.10517983298494 0.54130037130407 0.60459170477927 137.327 > 5 8 Ba 0.60517983298494 0.54130037130407 0.60459170477927 137.327 > 5 9 Ba 0.10517983298494 0.95869962869593 0.10459170477927 137.327 > 9 10 Ba 0.60517983298494 0.95869962869593 0.10459170477927 137.327 > 9 11 Ba 0.10517983298494 0.95869962869593 0.60459170477927 137.327 > 9 12 Ba 0.60517983298494 0.95869962869593 0.60459170477927 137.327 > 9 13 Ba 0.35517983298494 0.54130037130407 0.14540829522073 137.327 > 13 14 Ba 0.85517983298494 0.54130037130407 0.14540829522073 137.327 > 13 15 Ba 0.35517983298494 0.54130037130407 0.64540829522073 137.327 > 13 16 Ba 0.85517983298494 0.54130037130407 0.64540829522073 137.327 > 13 17 Ba 0.35517983298494 0.95869962869593 0.14540829522073 137.327 > 17 18 Ba 0.85517983298494 0.95869962869593 0.14540829522073 137.327 > 17 19 Ba 0.35517983298494 0.95869962869593 0.64540829522073 137.327 > 17 20 Ba 0.85517983298494 0.95869962869593 0.64540829522073 137.327 > 17 21 Ba 0.48993166208836 0.25000000000000 0.21039673832063 137.327 > 21 22 Ba 0.98993166208836 0.25000000000000 0.21039673832063 137.327 > 21 23 Ba 0.48993166208836 0.25000000000000 0.71039673832063 137.327 > 21 24 Ba 0.98993166208836 0.25000000000000 0.71039673832063 137.327 > 21 25 Ba 0.01006833791164 0.75000000000000 0.28960326167937 137.327 > 25 26 Ba 0.51006833791164 0.75000000000000 0.28960326167937 137.327 > 25 27 Ba 0.01006833791164 0.75000000000000 0.78960326167937 137.327 > 25 28 Ba 0.51006833791164 0.75000000000000 0.78960326167937 137.327 > 25 29 Ba 0.14482016701506 0.04130037130407 0.35459170477927 137.327 > 29 30 Ba 0.64482016701506 0.04130037130407 0.35459170477927 137.327 > 29 31 Ba 0.14482016701506 0.04130037130407 0.85459170477927 137.327 > 29 32 Ba 0.64482016701506 0.04130037130407 0.85459170477927 137.327 > 29 33 Ba 0.14482016701506 0.45869962869593 0.35459170477927 137.327 > 33 34 Ba 0.64482016701506 0.45869962869593 0.35459170477927 137.327 > 33 35 Ba 0.14482016701506 0.45869962869593 0.85459170477927 137.327 > 33 36 Ba 0.64482016701506 0.45869962869593 0.85459170477927 137.327 > 33 37 Ba 0.39482016701506 0.04130037130407 0.39540829522073 137.327 > 37 38 Ba 0.89482016701506 0.04130037130407 0.39540829522073 137.327 > 37 39 Ba 0.39482016701506 0.04130037130407 0.89540829522073 137.327 > 37 40 Ba 0.89482016701506 0.04130037130407 0.89540829522073 137.327 > 37 41 Ba 0.39482016701506 0.45869962869593 0.39540829522073 137.327 > 41 42 Ba 0.89482016701506 0.45869962869593 0.39540829522073 137.327 > 41 43 Ba 0.39482016701506 0.45869962869593 0.89540829522073 137.327 > 41 44 Ba 0.89482016701506 0.45869962869593 0.89540829522073 137.327 > 41 45 Ba 0.26006833791164 0.75000000000000 0.46039673832063 137.327 > 45 46 Ba 0.76006833791164 0.75000000000000 0.46039673832063 137.327 > 45 47 Ba 0.26006833791164 0.75000000000000 0.96039673832063 137.327 > 45 48 Ba 0.76006833791164 0.75000000000000 0.96039673832063 137.327 > 45 49 Si 0.47937943332962 0.75000000000000 0.00669180521179 28.085 > 49 50 Si 0.97937943332962 0.75000000000000 0.00669180521179 28.085 > 49 51 Si 0.47937943332962 0.75000000000000 0.50669180521179 28.085 > 49 52 Si 0.97937943332962 0.75000000000000 0.50669180521179 28.085 > 49 53 Si 0.22937943332962 0.75000000000000 0.24330819478821 28.085 > 53 54 Si 0.72937943332962 0.75000000000000 0.24330819478821 28.085 > 53 55 Si 0.22937943332962 0.75000000000000 0.74330819478821 28.085 > 53 56 Si 0.72937943332962 0.75000000000000 0.74330819478821 28.085 > 53 57 Si 0.27062056667038 0.25000000000000 0.25669180521179 28.085 > 57 58 Si 0.77062056667038 0.25000000000000 0.25669180521179 28.085 > 57 59 Si 0.27062056667038 0.25000000000000 0.75669180521179 28.085 > 57 60 Si 0.77062056667038 0.25000000000000 0.75669180521179 28.085 > 57 61 Si 0.02062056667038 0.25000000000000 0.49330819478821 28.085 > 61 62 Si 0.52062056667038 0.25000000000000 0.49330819478821 28.085 > 61 63 Si 0.02062056667038 0.25000000000000 0.99330819478821 28.085 > 61 64 Si 0.52062056667038 0.25000000000000 0.99330819478821 28.085 > 61 65 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 65 66 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 65 67 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 65 68 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 65 69 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 69 70 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 69 71 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 69 72 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 69 73 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 73 75 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 73 76 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 73 77 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 77 78 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 77 79 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 77 80 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 19.1003719 0.0000000 0.0000000 0.0000000 23.5265509 0.0000000 0.0000000 0.0000000 19.7764388 -------------------------- Born effective charges -------------------------- 1 Ba 2.3097893 0.0000000 0.2830399 0.0000000 2.7713611 0.0000000 0.6987794 0.0000000 2.1838335 2 Ba 2.5941688 0.3672414 -0.0259295 -0.3154043 2.8693086 0.3440805 0.2678930 0.2078271 2.7900127 3 Ba 2.5941688 -0.3672414 -0.0259295 0.3154043 2.8693086 -0.3440805 0.2678930 -0.2078271 2.7900127 4 Ba 2.5941688 0.3672414 0.0259295 -0.3154043 2.8693086 -0.3440805 -0.2678930 -0.2078271 2.7900127 5 Ba 2.5941688 -0.3672414 0.0259295 0.3154043 2.8693086 0.3440805 -0.2678930 0.2078271 2.7900127 6 Ba 2.3097893 0.0000000 -0.2830399 0.0000000 2.7713611 0.0000000 -0.6987794 0.0000000 2.1838335 7 Ba 2.3097893 0.0000000 -0.2830399 0.0000000 2.7713611 0.0000000 -0.6987794 0.0000000 2.1838335 8 Ba 2.5941688 -0.3672414 0.0259295 0.3154043 2.8693086 0.3440805 -0.2678930 0.2078271 2.7900127 9 Ba 2.5941688 0.3672414 0.0259295 -0.3154043 2.8693086 -0.3440805 -0.2678930 -0.2078271 2.7900127 10 Ba 2.5941688 -0.3672414 -0.0259295 0.3154043 2.8693086 -0.3440805 0.2678930 -0.2078271 2.7900127 11 Ba 2.5941688 0.3672414 -0.0259295 -0.3154043 2.8693086 0.3440805 0.2678930 0.2078271 2.7900127 12 Ba 2.3097893 0.0000000 0.2830399 0.0000000 2.7713611 0.0000000 0.6987794 0.0000000 2.1838335 13 Si -4.6357032 0.0000000 0.2684711 0.0000000 -5.5776742 0.0000000 -0.2241226 0.0000000 -5.0228859 14 Si -4.6357032 0.0000000 -0.2684711 0.0000000 -5.5776742 0.0000000 0.2241226 0.0000000 -5.0228859 15 Si -4.6357032 0.0000000 -0.2684711 0.0000000 -5.5776742 0.0000000 0.2241226 0.0000000 -5.0228859 16 Si -4.6357032 0.0000000 0.2684711 0.0000000 -5.5776742 0.0000000 -0.2241226 0.0000000 -5.0228859 17 O -2.8624236 0.6496004 0.2057612 0.1555868 -2.9323039 0.7258759 -0.1042995 -0.0669369 -2.7409731 18 O -2.8624236 -0.6496004 0.2057612 -0.1555868 -2.9323039 -0.7258759 -0.1042995 0.0669369 -2.7409731 19 O -2.8624236 0.6496004 -0.2057612 0.1555868 -2.9323039 -0.7258759 0.1042995 0.0669369 -2.7409731 20 O -2.8624236 -0.6496004 -0.2057612 -0.1555868 -2.9323039 0.7258759 0.1042995 -0.0669369 -2.7409731 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xzz) -0.00000002 (xzz) -0.00000002 (xzz) 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 ... [ 7 5 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: 0.49, Number of G-points: 319, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 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 0.961 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.236 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.883 ( 0.000 0.000 0.000) 0.000 2.941 ( 0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.267 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.954 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 4.311 ( 0.000 0.000 0.000) 0.000 4.328 ( 0.000 0.000 0.000) 0.000 4.585 ( 0.000 0.000 0.000) 0.000 4.665 ( 0.000 0.000 0.000) 0.000 4.734 ( 0.000 0.000 0.000) 0.000 5.210 ( 0.000 0.000 0.000) 0.000 5.284 ( 0.000 0.000 0.000) 0.000 5.348 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.390 ( 0.000 0.000 0.000) 0.000 5.707 ( 0.000 0.000 0.000) 0.000 5.725 ( 0.000 0.000 0.000) 0.000 5.733 ( 0.000 0.000 0.000) 0.000 5.865 ( 0.000 0.000 0.000) 0.000 5.888 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 8.341 ( 0.000 0.000 0.000) 0.000 8.514 ( 0.000 0.000 0.000) 0.000 8.578 ( 0.000 0.000 0.000) 0.000 8.666 ( 0.000 0.000 0.000) 0.000 8.675 ( 0.000 0.000 0.000) 0.000 8.903 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 20.161 0.000 0.000) 20.161 0.415 ( 21.591 0.000 0.000) 21.591 0.646 ( 31.972 0.000 0.000) 31.972 0.978 ( 1.636 0.000 0.000) 1.636 1.174 ( 1.155 0.000 0.000) 1.155 1.194 ( -2.783 0.000 0.000) 2.783 1.213 ( -1.261 0.000 0.000) 1.261 1.406 ( 9.637 0.000 0.000) 9.637 1.566 ( 3.817 0.000 0.000) 3.817 1.608 ( -5.102 0.000 0.000) 5.102 1.619 ( -4.928 0.000 0.000) 4.928 1.748 ( -0.247 0.000 0.000) 0.247 1.765 ( -2.969 0.000 0.000) 2.969 1.815 ( -4.145 0.000 0.000) 4.145 1.830 ( -3.711 0.000 0.000) 3.711 1.946 ( -2.334 0.000 0.000) 2.334 1.990 ( -11.249 0.000 0.000) 11.249 2.000 ( 2.100 0.000 0.000) 2.100 2.076 ( 6.109 0.000 0.000) 6.109 2.128 ( 3.113 0.000 0.000) 3.113 2.376 ( -5.916 0.000 0.000) 5.916 2.500 ( 11.295 0.000 0.000) 11.295 2.653 ( 3.446 0.000 0.000) 3.446 2.710 ( 6.478 0.000 0.000) 6.478 2.735 ( -4.849 0.000 0.000) 4.849 2.857 ( -5.045 0.000 0.000) 5.045 2.910 ( -1.496 0.000 0.000) 1.496 2.967 ( 1.505 0.000 0.000) 1.505 3.025 ( -3.939 0.000 0.000) 3.939 3.135 ( -7.481 0.000 0.000) 7.481 3.136 ( 1.662 0.000 0.000) 1.662 3.316 ( 12.766 0.000 0.000) 12.766 3.350 ( 5.258 0.000 0.000) 5.258 3.363 ( -2.071 0.000 0.000) 2.071 3.956 ( -3.159 0.000 0.000) 3.159 4.011 ( 6.100 0.000 0.000) 6.100 4.208 ( 12.058 0.000 0.000) 12.058 4.379 ( 4.965 0.000 0.000) 4.965 4.387 ( 7.573 0.000 0.000) 7.573 4.518 ( -6.472 0.000 0.000) 6.472 4.681 ( 1.784 0.000 0.000) 1.784 4.750 ( 0.790 0.000 0.000) 0.790 4.858 ( 5.188 0.000 0.000) 5.188 5.217 ( 1.125 0.000 0.000) 1.125 5.296 ( 1.386 0.000 0.000) 1.386 5.441 ( 5.003 0.000 0.000) 5.003 5.472 ( 5.138 0.000 0.000) 5.138 5.481 ( 10.676 0.000 0.000) 10.676 5.709 ( -11.936 0.000 0.000) 11.936 5.830 ( 1.423 0.000 0.000) 1.423 5.856 ( 17.473 0.000 0.000) 17.473 5.945 ( 17.630 0.000 0.000) 17.630 6.374 ( 20.216 0.000 0.000) 20.216 6.872 ( 10.835 0.000 0.000) 10.835 8.293 ( -5.154 0.000 0.000) 5.154 8.426 ( -9.216 0.000 0.000) 9.216 8.564 ( -11.682 0.000 0.000) 11.682 8.594 ( -6.887 0.000 0.000) 6.887 8.654 ( -1.191 0.000 0.000) 1.191 8.814 ( -8.075 0.000 0.000) 8.075 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 16.267 0.000 0.000) 16.267 0.800 ( 19.181 0.000 0.000) 19.181 1.016 ( 2.279 0.000 0.000) 2.279 1.119 ( 12.151 0.000 0.000) 12.151 1.135 ( -2.592 0.000 0.000) 2.592 1.178 ( 2.809 0.000 0.000) 2.809 1.183 ( -1.995 0.000 0.000) 1.995 1.481 ( -6.445 0.000 0.000) 6.445 1.523 ( -3.953 0.000 0.000) 3.953 1.613 ( 9.263 0.000 0.000) 9.263 1.694 ( -4.060 0.000 0.000) 4.060 1.701 ( -4.001 0.000 0.000) 4.001 1.715 ( -7.599 0.000 0.000) 7.599 1.749 ( 0.176 0.000 0.000) 0.176 1.759 ( 15.320 0.000 0.000) 15.320 1.897 ( -4.524 0.000 0.000) 4.524 1.911 ( 2.393 0.000 0.000) 2.393 2.041 ( -7.854 0.000 0.000) 7.854 2.053 ( 2.849 0.000 0.000) 2.849 2.229 ( 8.983 0.000 0.000) 8.983 2.410 ( 7.191 0.000 0.000) 7.191 2.647 ( 5.160 0.000 0.000) 5.160 2.658 ( -2.381 0.000 0.000) 2.381 2.686 ( -10.966 0.000 0.000) 10.966 2.774 ( 8.844 0.000 0.000) 8.844 2.856 ( 6.706 0.000 0.000) 6.706 2.896 ( -0.575 0.000 0.000) 0.575 2.921 ( -12.202 0.000 0.000) 12.202 2.932 ( -5.589 0.000 0.000) 5.589 2.979 ( -3.139 0.000 0.000) 3.139 3.154 ( -0.424 0.000 0.000) 0.424 3.291 ( -6.091 0.000 0.000) 6.091 3.472 ( 7.208 0.000 0.000) 7.208 3.588 ( 15.287 0.000 0.000) 15.287 3.865 ( -6.122 0.000 0.000) 6.122 4.178 ( 11.155 0.000 0.000) 11.155 4.343 ( -9.367 0.000 0.000) 9.367 4.490 ( 6.131 0.000 0.000) 6.131 4.503 ( 14.668 0.000 0.000) 14.668 4.555 ( 8.572 0.000 0.000) 8.572 4.730 ( 3.604 0.000 0.000) 3.604 4.747 ( -0.302 0.000 0.000) 0.302 4.946 ( 2.987 0.000 0.000) 2.987 5.260 ( 3.290 0.000 0.000) 3.290 5.331 ( 1.940 0.000 0.000) 1.940 5.483 ( -11.786 0.000 0.000) 11.786 5.558 ( 6.003 0.000 0.000) 6.003 5.594 ( 7.200 0.000 0.000) 7.200 5.649 ( 6.881 0.000 0.000) 6.881 5.809 ( -2.228 0.000 0.000) 2.228 6.369 ( 34.848 0.000 0.000) 34.848 6.447 ( 32.699 0.000 0.000) 32.699 6.806 ( 25.236 0.000 0.000) 25.236 7.154 ( 18.351 0.000 0.000) 18.351 8.143 ( -10.935 0.000 0.000) 10.935 8.173 ( -17.503 0.000 0.000) 17.503 8.242 ( -22.420 0.000 0.000) 22.420 8.315 ( -23.047 0.000 0.000) 23.047 8.628 ( -1.322 0.000 0.000) 1.322 8.689 ( -4.424 0.000 0.000) 4.424 ======================= Grid point 3 (4/48) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 6.928 0.000 0.000) 6.928 1.061 ( 2.447 0.000 0.000) 2.447 1.066 ( -5.346 0.000 0.000) 5.346 1.081 ( 4.637 0.000 0.000) 4.637 1.153 ( 6.089 0.000 0.000) 6.089 1.188 ( 8.654 0.000 0.000) 8.654 1.295 ( -4.407 0.000 0.000) 4.407 1.410 ( -9.866 0.000 0.000) 9.866 1.425 ( 5.850 0.000 0.000) 5.850 1.590 ( -8.434 0.000 0.000) 8.434 1.608 ( -1.985 0.000 0.000) 1.985 1.623 ( -2.475 0.000 0.000) 2.475 1.678 ( 2.219 0.000 0.000) 2.219 1.760 ( -6.844 0.000 0.000) 6.844 1.930 ( 12.259 0.000 0.000) 12.259 1.947 ( 2.791 0.000 0.000) 2.791 1.975 ( -0.978 0.000 0.000) 0.978 2.074 ( -2.093 0.000 0.000) 2.093 2.160 ( 22.010 0.000 0.000) 22.010 2.360 ( 4.629 0.000 0.000) 4.629 2.478 ( -9.597 0.000 0.000) 9.597 2.496 ( -5.997 0.000 0.000) 5.997 2.677 ( -5.560 0.000 0.000) 5.560 2.685 ( 5.513 0.000 0.000) 5.513 2.714 ( -0.214 0.000 0.000) 0.214 2.811 ( -6.233 0.000 0.000) 6.233 2.846 ( -0.395 0.000 0.000) 0.395 2.913 ( -4.572 0.000 0.000) 4.572 2.953 ( 9.542 0.000 0.000) 9.542 3.007 ( 6.837 0.000 0.000) 6.837 3.111 ( -4.054 0.000 0.000) 4.054 3.137 ( -9.680 0.000 0.000) 9.680 3.609 ( 7.262 0.000 0.000) 7.262 3.742 ( -6.857 0.000 0.000) 6.857 3.870 ( 14.502 0.000 0.000) 14.502 4.127 ( -12.842 0.000 0.000) 12.842 4.400 ( 11.635 0.000 0.000) 11.635 4.581 ( -6.476 0.000 0.000) 6.476 4.590 ( 4.246 0.000 0.000) 4.246 4.636 ( -0.039 0.000 0.000) 0.039 4.839 ( 7.227 0.000 0.000) 7.227 4.920 ( 17.166 0.000 0.000) 17.166 4.945 ( -3.209 0.000 0.000) 3.209 5.231 ( -15.118 0.000 0.000) 15.118 5.324 ( 2.915 0.000 0.000) 2.915 5.352 ( -0.012 0.000 0.000) 0.012 5.669 ( 5.318 0.000 0.000) 5.318 5.710 ( 4.250 0.000 0.000) 4.250 5.734 ( 1.802 0.000 0.000) 1.802 5.754 ( -3.737 0.000 0.000) 3.737 7.075 ( 38.551 0.000 0.000) 38.551 7.099 ( 35.238 0.000 0.000) 35.238 7.297 ( 26.136 0.000 0.000) 26.136 7.521 ( 18.886 0.000 0.000) 18.886 7.738 ( -30.518 0.000 0.000) 30.518 7.775 ( -32.612 0.000 0.000) 32.612 7.783 ( -23.566 0.000 0.000) 23.566 7.882 ( -16.659 0.000 0.000) 16.659 8.614 ( -0.024 0.000 0.000) 0.024 8.632 ( -1.956 0.000 0.000) 1.956 ======================= Grid point 7 (5/48) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 0.000 18.585 0.000) 18.585 0.397 ( 0.000 20.500 0.000) 20.500 0.716 ( 0.000 36.620 0.000) 36.620 0.943 ( 0.000 -2.403 0.000) 2.403 1.140 ( 0.000 -1.920 0.000) 1.920 1.202 ( 0.000 -0.686 0.000) 0.686 1.229 ( 0.000 -0.649 0.000) 0.649 1.306 ( 0.000 -4.878 0.000) 4.878 1.533 ( 0.000 1.065 0.000) 1.065 1.645 ( 0.000 -15.309 0.000) 15.309 1.665 ( 0.000 -2.081 0.000) 2.081 1.699 ( 0.000 -3.180 0.000) 3.180 1.728 ( 0.000 -4.511 0.000) 4.511 1.732 ( 0.000 4.451 0.000) 4.451 1.779 ( 0.000 -6.228 0.000) 6.228 1.982 ( 0.000 -4.699 0.000) 4.699 2.001 ( 0.000 7.725 0.000) 7.725 2.031 ( 0.000 1.284 0.000) 1.284 2.203 ( 0.000 -3.113 0.000) 3.113 2.225 ( 0.000 5.453 0.000) 5.453 2.278 ( 0.000 -4.431 0.000) 4.431 2.463 ( 0.000 4.052 0.000) 4.052 2.487 ( 0.000 -3.781 0.000) 3.781 2.584 ( 0.000 -6.198 0.000) 6.198 2.903 ( 0.000 -2.714 0.000) 2.714 2.949 ( 0.000 -6.116 0.000) 6.116 2.950 ( 0.000 5.829 0.000) 5.829 3.009 ( 0.000 4.689 0.000) 4.689 3.053 ( 0.000 2.595 0.000) 2.595 3.190 ( 0.000 -1.588 0.000) 1.588 3.215 ( 0.000 4.914 0.000) 4.914 3.261 ( 0.000 0.472 0.000) 0.472 3.313 ( 0.000 4.724 0.000) 4.724 3.341 ( 0.000 -4.085 0.000) 4.085 4.034 ( 0.000 3.777 0.000) 3.777 4.050 ( 0.000 6.517 0.000) 6.517 4.162 ( 0.000 7.598 0.000) 7.598 4.306 ( 0.000 -2.462 0.000) 2.462 4.332 ( 0.000 1.597 0.000) 1.597 4.563 ( 0.000 -1.792 0.000) 1.792 4.653 ( 0.000 -1.604 0.000) 1.604 4.687 ( 0.000 -4.692 0.000) 4.692 4.910 ( 0.000 11.901 0.000) 11.901 5.209 ( 0.000 0.466 0.000) 0.466 5.346 ( 0.000 0.357 0.000) 0.357 5.346 ( 0.000 5.951 0.000) 5.951 5.362 ( 0.000 -1.489 0.000) 1.489 5.693 ( 0.000 -1.274 0.000) 1.274 5.710 ( 0.000 -2.104 0.000) 2.104 5.721 ( 0.000 -1.017 0.000) 1.017 5.783 ( 0.000 -1.146 0.000) 1.146 6.048 ( 0.000 -6.972 0.000) 6.972 6.173 ( 0.000 31.226 0.000) 31.226 6.705 ( 0.000 20.864 0.000) 20.864 8.238 ( 0.000 -14.689 0.000) 14.689 8.422 ( 0.000 -17.753 0.000) 17.753 8.503 ( 0.000 -1.042 0.000) 1.042 8.550 ( 0.000 -8.100 0.000) 8.100 8.781 ( 0.000 0.131 0.000) 0.131 8.854 ( 0.000 -3.504 0.000) 3.504 ======================= Grid point 8 (6/48) ======================= q-point: ( 0.14 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 10.017 12.476 0.000) 16.000 0.515 ( 12.658 10.636 0.000) 16.533 0.965 ( 2.163 -1.787 0.000) 2.806 0.987 ( 22.565 25.498 0.000) 34.049 1.171 ( 2.001 -0.232 0.000) 2.014 1.182 ( -1.867 0.108 0.000) 1.870 1.253 ( 1.008 1.164 0.000) 1.540 1.356 ( 4.033 -8.311 0.000) 9.238 1.565 ( 0.589 0.190 0.000) 0.619 1.579 ( -6.048 -12.415 0.000) 13.810 1.598 ( -0.611 1.114 0.000) 1.270 1.686 ( -0.648 -4.793 0.000) 4.837 1.697 ( -0.454 -1.013 0.000) 1.110 1.728 ( -3.749 1.611 0.000) 4.081 1.740 ( -3.412 -5.297 0.000) 6.301 1.950 ( -1.142 -2.592 0.000) 2.832 2.054 ( -6.038 4.174 0.000) 7.341 2.083 ( 4.646 2.664 0.000) 5.355 2.092 ( 6.157 1.432 0.000) 6.322 2.198 ( -0.644 3.946 0.000) 3.999 2.392 ( -6.484 5.611 0.000) 8.575 2.474 ( 5.768 -14.747 0.000) 15.835 2.503 ( 6.779 1.584 0.000) 6.962 2.653 ( 5.993 -5.608 0.000) 8.208 2.850 ( -4.623 -1.210 0.000) 4.779 2.894 ( -4.772 -3.931 0.000) 6.182 2.947 ( -6.527 6.141 0.000) 8.962 2.977 ( -2.585 4.646 0.000) 5.316 2.985 ( 1.491 3.197 0.000) 3.528 3.122 ( -6.837 -1.332 0.000) 6.966 3.230 ( -0.674 1.971 0.000) 2.083 3.334 ( -1.329 -3.098 0.000) 3.371 3.359 ( 9.892 3.807 0.000) 10.599 3.380 ( 6.819 3.533 0.000) 7.680 4.020 ( -3.300 6.380 0.000) 7.182 4.104 ( 6.628 6.543 0.000) 9.314 4.265 ( 10.132 5.607 0.000) 11.580 4.367 ( 5.840 -1.711 0.000) 6.085 4.388 ( 4.413 -0.892 0.000) 4.502 4.507 ( -3.987 -0.139 0.000) 3.989 4.667 ( 1.545 -1.355 0.000) 2.055 4.706 ( 1.305 -4.557 0.000) 4.740 4.875 ( -0.330 8.569 0.000) 8.575 5.228 ( 2.132 1.519 0.000) 2.617 5.251 ( -0.304 1.879 0.000) 1.903 5.443 ( 4.383 -3.268 0.000) 5.467 5.456 ( 8.577 -2.630 0.000) 8.971 5.594 ( -7.622 -2.747 0.000) 8.102 5.850 ( 18.095 0.340 0.000) 18.098 5.917 ( 19.834 -0.138 0.000) 19.834 5.930 ( 5.636 18.423 0.000) 19.266 6.175 ( 0.614 30.685 0.000) 30.691 6.321 ( 22.912 -5.424 0.000) 23.545 6.796 ( 10.559 6.389 0.000) 12.341 8.203 ( -3.926 -13.002 0.000) 13.582 8.412 ( -2.361 -17.603 0.000) 17.760 8.419 ( -8.791 -0.674 0.000) 8.816 8.524 ( -2.693 -9.997 0.000) 10.353 8.639 ( -13.346 2.036 0.000) 13.500 8.743 ( -11.467 -4.469 0.000) 12.307 ======================= Grid point 9 (7/48) ======================= q-point: ( 0.29 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 13.162 -1.648 0.000) 13.265 0.761 ( 12.216 2.122 0.000) 12.399 1.014 ( 2.917 0.045 0.000) 2.918 1.148 ( -1.270 0.940 0.000) 1.580 1.160 ( -4.618 -0.546 0.000) 4.650 1.222 ( -2.072 1.915 0.000) 2.821 1.292 ( -0.412 -3.550 0.000) 3.574 1.444 ( 12.256 10.995 0.000) 16.465 1.445 ( -8.427 -11.903 0.000) 14.584 1.608 ( -0.969 -1.295 0.000) 1.617 1.637 ( -4.416 2.176 0.000) 4.923 1.681 ( -1.943 0.595 0.000) 2.032 1.685 ( 9.381 -0.153 0.000) 9.382 1.739 ( 2.245 0.544 0.000) 2.310 1.760 ( 15.921 0.121 0.000) 15.922 1.902 ( -2.656 -4.836 0.000) 5.517 1.984 ( -1.696 6.972 0.000) 7.175 2.130 ( -3.114 8.077 0.000) 8.657 2.192 ( -1.119 10.931 0.000) 10.988 2.239 ( 8.570 0.420 0.000) 8.580 2.332 ( 3.684 -5.676 0.000) 6.767 2.529 ( 5.083 -7.300 0.000) 8.896 2.694 ( -7.337 -0.887 0.000) 7.391 2.694 ( 8.908 -6.856 0.000) 11.241 2.779 ( 0.771 -4.053 0.000) 4.126 2.793 ( -5.746 -2.105 0.000) 6.119 2.870 ( -1.187 5.030 0.000) 5.169 2.910 ( -7.599 -0.256 0.000) 7.603 2.976 ( -1.502 -0.157 0.000) 1.510 2.985 ( -4.054 4.860 0.000) 6.329 3.202 ( -2.436 1.181 0.000) 2.707 3.272 ( -5.517 -2.084 0.000) 5.898 3.506 ( 7.671 3.604 0.000) 8.476 3.603 ( 13.705 1.199 0.000) 13.758 3.926 ( -6.433 6.065 0.000) 8.841 4.263 ( 9.825 7.521 0.000) 12.373 4.317 ( -9.553 -3.338 0.000) 10.120 4.489 ( 11.020 0.262 0.000) 11.023 4.493 ( 6.733 -0.012 0.000) 6.733 4.597 ( 11.053 2.987 0.000) 11.449 4.686 ( -0.148 -3.491 0.000) 3.494 4.742 ( 3.571 -1.030 0.000) 3.717 4.904 ( 1.854 0.417 0.000) 1.900 5.281 ( 1.310 -0.683 0.000) 1.477 5.287 ( 3.880 3.081 0.000) 4.954 5.439 ( -7.954 -4.705 0.000) 9.242 5.542 ( 5.389 -3.051 0.000) 6.192 5.589 ( 5.206 -4.450 0.000) 6.849 6.016 ( 4.189 33.837 0.000) 34.095 6.140 ( 1.224 30.072 0.000) 30.097 6.384 ( 33.695 1.925 0.000) 33.750 6.447 ( 32.106 0.466 0.000) 32.109 6.785 ( 26.148 -2.332 0.000) 26.252 7.087 ( 19.178 -3.056 0.000) 19.419 8.075 ( -10.393 -8.774 0.000) 13.601 8.181 ( -16.069 0.531 0.000) 16.077 8.242 ( -19.280 -3.680 0.000) 19.628 8.311 ( -22.160 0.044 0.000) 22.160 8.464 ( -3.106 -15.067 0.000) 15.384 8.512 ( -8.269 -15.945 0.000) 17.962 ======================= Grid point 10 (8/48) ======================= q-point: ( 0.43 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 5.872 -2.431 0.000) 6.355 0.960 ( 10.803 -8.244 0.000) 13.589 1.046 ( -3.911 -3.067 0.000) 4.970 1.072 ( 3.083 1.021 0.000) 3.247 1.157 ( 2.528 -1.378 0.000) 2.879 1.175 ( -2.709 0.676 0.000) 2.792 1.241 ( -4.092 -4.699 0.000) 6.231 1.255 ( -10.905 -10.638 0.000) 15.234 1.525 ( 0.721 1.210 0.000) 1.409 1.565 ( -3.270 -1.530 0.000) 3.611 1.656 ( 1.999 5.635 0.000) 5.979 1.657 ( 0.004 6.433 0.000) 6.433 1.799 ( 6.931 10.562 0.000) 12.633 1.872 ( 3.891 1.054 0.000) 4.032 1.883 ( 0.184 -4.336 0.000) 4.340 1.972 ( -10.083 14.448 0.000) 17.619 2.016 ( 8.728 3.386 0.000) 9.362 2.153 ( 21.152 0.360 0.000) 21.155 2.175 ( -4.430 6.057 0.000) 7.504 2.381 ( 6.631 -0.705 0.000) 6.669 2.395 ( -1.996 -6.642 0.000) 6.935 2.573 ( -2.970 -3.845 0.000) 4.859 2.600 ( -13.500 4.835 0.000) 14.340 2.653 ( -0.684 -5.199 0.000) 5.244 2.704 ( 4.477 -0.527 0.000) 4.508 2.789 ( 2.288 -3.252 0.000) 3.976 2.835 ( -2.530 -5.840 0.000) 6.365 2.875 ( -8.051 2.382 0.000) 8.396 2.945 ( 7.977 0.813 0.000) 8.019 3.019 ( 3.634 0.488 0.000) 3.667 3.137 ( -6.346 -0.132 0.000) 6.348 3.137 ( -5.337 0.189 0.000) 5.340 3.651 ( 7.728 4.252 0.000) 8.820 3.793 ( -7.398 5.224 0.000) 9.056 3.862 ( 13.636 -0.977 0.000) 13.671 4.108 ( -12.318 -2.286 0.000) 12.528 4.449 ( 9.280 4.547 0.000) 10.334 4.581 ( -2.953 0.180 0.000) 2.958 4.595 ( 3.820 0.398 0.000) 3.841 4.632 ( -1.062 -0.482 0.000) 1.167 4.821 ( 6.058 -0.876 0.000) 6.121 4.903 ( -2.363 -1.909 0.000) 3.037 4.905 ( 15.561 -1.589 0.000) 15.642 5.178 ( -12.153 -4.776 0.000) 13.058 5.353 ( 2.526 3.359 0.000) 4.203 5.372 ( 0.023 2.373 0.000) 2.373 5.627 ( 3.102 -3.245 0.000) 4.489 5.648 ( 1.003 -4.098 0.000) 4.219 6.089 ( 3.322 33.847 0.000) 34.010 6.133 ( -1.359 32.441 0.000) 32.469 7.075 ( 37.412 -0.051 0.000) 37.413 7.096 ( 34.951 -0.342 0.000) 34.953 7.281 ( 25.279 -1.865 0.000) 25.348 7.455 ( 16.187 -4.646 0.000) 16.841 7.756 ( -30.026 0.381 0.000) 30.029 7.771 ( -21.690 -2.522 0.000) 21.836 7.799 ( -28.441 2.222 0.000) 28.527 7.865 ( -16.859 -1.056 0.000) 16.892 8.424 ( -0.888 -19.082 0.000) 19.103 8.433 ( -1.876 -20.304 0.000) 20.390 ======================= Grid point 14 (9/48) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 0.000 13.227 0.000) 13.227 0.755 ( 0.000 17.349 0.000) 17.349 0.858 ( 0.000 -6.802 0.000) 6.802 1.025 ( 0.000 -10.285 0.000) 10.285 1.212 ( 0.000 0.163 0.000) 0.163 1.216 ( 0.000 -0.654 0.000) 0.654 1.239 ( 0.000 4.983 0.000) 4.983 1.391 ( 0.000 -10.859 0.000) 10.859 1.391 ( 0.000 29.643 0.000) 29.643 1.553 ( 0.000 1.082 0.000) 1.082 1.592 ( 0.000 -3.479 0.000) 3.479 1.678 ( 0.000 -0.310 0.000) 0.310 1.679 ( 0.000 -0.021 0.000) 0.021 1.692 ( 0.000 -2.462 0.000) 2.462 1.731 ( 0.000 -4.338 0.000) 4.338 1.927 ( 0.000 -24.923 0.000) 24.923 1.990 ( 0.000 6.198 0.000) 6.198 2.077 ( 0.000 2.013 0.000) 2.013 2.110 ( 0.000 -2.399 0.000) 2.399 2.136 ( 0.000 -3.693 0.000) 3.693 2.237 ( 0.000 5.853 0.000) 5.853 2.420 ( 0.000 -10.482 0.000) 10.482 2.608 ( 0.000 10.215 0.000) 10.215 2.644 ( 0.000 11.132 0.000) 11.132 2.796 ( 0.000 -9.444 0.000) 9.444 2.817 ( 0.000 -6.905 0.000) 6.905 3.058 ( 0.000 4.978 0.000) 4.978 3.103 ( 0.000 3.138 0.000) 3.138 3.128 ( 0.000 4.392 0.000) 4.392 3.159 ( 0.000 0.055 0.000) 0.055 3.201 ( 0.000 -3.165 0.000) 3.165 3.245 ( 0.000 -5.790 0.000) 5.790 3.339 ( 0.000 3.921 0.000) 3.921 3.369 ( 0.000 0.805 0.000) 0.805 4.128 ( 0.000 5.811 0.000) 5.811 4.195 ( 0.000 8.043 0.000) 8.043 4.234 ( 0.000 -5.086 0.000) 5.086 4.317 ( 0.000 -3.316 0.000) 3.316 4.344 ( 0.000 9.977 0.000) 9.977 4.538 ( 0.000 -9.390 0.000) 9.390 4.561 ( 0.000 2.405 0.000) 2.405 4.624 ( 0.000 -3.155 0.000) 3.155 5.137 ( 0.000 10.789 0.000) 10.789 5.244 ( 0.000 3.293 0.000) 3.293 5.296 ( 0.000 -5.971 0.000) 5.971 5.312 ( 0.000 -3.137 0.000) 3.137 5.533 ( 0.000 11.468 0.000) 11.468 5.668 ( 0.000 -2.761 0.000) 2.761 5.677 ( 0.000 0.029 0.000) 0.029 5.695 ( 0.000 -1.518 0.000) 1.518 5.768 ( 0.000 0.559 0.000) 0.559 5.875 ( 0.000 -10.207 0.000) 10.207 6.914 ( 0.000 44.397 0.000) 44.397 7.249 ( 0.000 35.135 0.000) 35.135 7.716 ( 0.000 -38.287 0.000) 38.287 7.922 ( 0.000 -33.784 0.000) 33.784 8.476 ( 0.000 -0.897 0.000) 0.897 8.481 ( 0.000 -1.003 0.000) 1.003 8.787 ( 0.000 0.592 0.000) 0.592 8.807 ( 0.000 -1.600 0.000) 1.600 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.14 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 4.915 10.709 0.000) 11.783 0.787 ( 1.801 16.957 0.000) 17.052 0.893 ( 3.402 -6.537 0.000) 7.370 1.079 ( 3.570 -12.625 0.000) 13.120 1.207 ( -1.521 -0.294 0.000) 1.549 1.225 ( 0.645 -1.656 0.000) 1.777 1.226 ( -1.596 4.567 0.000) 4.838 1.352 ( -3.708 -9.377 0.000) 10.084 1.495 ( 9.971 18.514 0.000) 21.029 1.568 ( 0.746 -0.096 0.000) 0.752 1.599 ( 2.025 -0.844 0.000) 2.194 1.634 ( -0.490 -0.729 0.000) 0.878 1.679 ( 0.080 1.518 0.000) 1.520 1.700 ( 3.373 4.874 0.000) 5.927 1.762 ( 1.531 -5.253 0.000) 5.472 1.919 ( -5.164 6.366 0.000) 8.197 1.997 ( 5.952 -14.424 0.000) 15.604 2.070 ( -2.984 -7.217 0.000) 7.809 2.134 ( 5.342 2.738 0.000) 6.003 2.211 ( 6.062 -8.097 0.000) 10.115 2.284 ( 4.446 9.485 0.000) 10.476 2.464 ( 1.694 -7.243 0.000) 7.438 2.586 ( -1.220 7.171 0.000) 7.274 2.624 ( -0.713 8.624 0.000) 8.654 2.743 ( -4.645 -8.858 0.000) 10.003 2.783 ( -3.308 -6.413 0.000) 7.216 3.019 ( -4.031 2.675 0.000) 4.838 3.068 ( -5.130 -1.430 0.000) 5.326 3.091 ( -2.948 6.751 0.000) 7.367 3.132 ( -1.046 6.136 0.000) 6.224 3.195 ( -0.907 -4.242 0.000) 4.338 3.251 ( -0.345 -5.594 0.000) 5.604 3.428 ( 7.993 2.451 0.000) 8.360 3.436 ( 6.609 1.552 0.000) 6.789 4.167 ( -3.239 8.467 0.000) 9.065 4.217 ( 8.442 5.594 0.000) 10.127 4.310 ( -1.766 -6.018 0.000) 6.271 4.310 ( 7.402 -4.177 0.000) 8.499 4.408 ( 6.145 7.966 0.000) 10.061 4.528 ( 0.682 -0.595 0.000) 0.905 4.601 ( 3.603 -3.745 0.000) 5.197 4.630 ( 1.075 -2.859 0.000) 3.055 5.122 ( -3.352 14.388 0.000) 14.774 5.285 ( 3.961 4.527 0.000) 6.015 5.334 ( -4.726 6.500 0.000) 8.036 5.339 ( 1.908 -8.210 0.000) 8.429 5.381 ( 5.775 -5.102 0.000) 7.706 5.479 ( -10.134 -8.095 0.000) 12.971 5.867 ( 20.355 1.460 0.000) 20.407 5.898 ( 20.704 -1.580 0.000) 20.765 6.121 ( 24.565 5.061 0.000) 25.081 6.213 ( 24.910 -5.382 0.000) 25.485 6.911 ( -0.337 44.095 0.000) 44.097 7.228 ( -1.328 34.486 0.000) 34.511 7.705 ( -1.200 -37.657 0.000) 37.676 7.906 ( -1.654 -34.312 0.000) 34.352 8.408 ( -7.628 -0.268 0.000) 7.633 8.420 ( -6.150 -1.966 0.000) 6.456 8.665 ( -12.671 1.089 0.000) 12.718 8.689 ( -12.437 -1.721 0.000) 12.556 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.29 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 1.488 10.055 0.000) 10.165 0.834 ( 6.069 6.112 0.000) 8.613 0.972 ( 4.622 -6.498 0.000) 7.974 1.037 ( -6.304 -12.845 0.000) 14.309 1.170 ( -4.328 2.962 0.000) 5.245 1.200 ( 0.052 0.069 0.000) 0.086 1.222 ( -1.294 -1.462 0.000) 1.952 1.262 ( -5.857 -6.546 0.000) 8.783 1.574 ( -1.144 0.512 0.000) 1.253 1.594 ( 2.583 -1.480 0.000) 2.977 1.653 ( -3.221 3.006 0.000) 4.406 1.743 ( -3.195 -3.973 0.000) 5.098 1.752 ( 11.805 1.757 0.000) 11.935 1.763 ( 12.797 0.197 0.000) 12.799 1.872 ( 1.179 8.229 0.000) 8.313 1.887 ( 16.404 18.337 0.000) 24.604 2.075 ( 3.668 -10.862 0.000) 11.465 2.112 ( 3.985 2.717 0.000) 4.823 2.220 ( 3.366 -1.927 0.000) 3.879 2.328 ( 6.855 -11.952 0.000) 13.778 2.349 ( 0.823 7.374 0.000) 7.420 2.400 ( -7.486 4.824 0.000) 8.906 2.617 ( 4.582 -0.384 0.000) 4.599 2.650 ( 0.224 -0.494 0.000) 0.542 2.674 ( -0.819 -5.926 0.000) 5.982 2.718 ( -1.661 -4.525 0.000) 4.820 2.901 ( -9.465 1.029 0.000) 9.521 2.946 ( -5.565 -2.769 0.000) 6.216 3.036 ( -2.717 8.376 0.000) 8.806 3.102 ( -2.744 6.545 0.000) 7.097 3.162 ( -2.655 -4.849 0.000) 5.528 3.209 ( -4.264 -4.616 0.000) 6.284 3.579 ( 8.581 3.291 0.000) 9.190 3.614 ( 10.848 -0.449 0.000) 10.857 4.068 ( -7.097 8.365 0.000) 10.970 4.216 ( -7.966 -7.016 0.000) 10.616 4.394 ( 9.244 5.611 0.000) 10.814 4.470 ( 8.387 -2.619 0.000) 8.786 4.527 ( 5.391 3.358 0.000) 6.351 4.599 ( 3.879 -3.837 0.000) 5.456 4.665 ( 6.515 2.480 0.000) 6.971 4.712 ( 6.520 -2.153 0.000) 6.866 5.025 ( -5.276 10.850 0.000) 12.065 5.226 ( -8.092 -8.307 0.000) 11.597 5.373 ( 4.802 5.756 0.000) 7.496 5.385 ( 3.213 1.884 0.000) 3.725 5.463 ( 5.124 -4.932 0.000) 7.112 5.488 ( 5.061 -6.116 0.000) 7.938 6.395 ( 33.844 1.827 0.000) 33.893 6.420 ( 33.108 -0.817 0.000) 33.118 6.552 ( 19.572 16.997 0.000) 25.923 6.716 ( 27.482 -4.925 0.000) 27.920 6.903 ( -0.348 42.805 0.000) 42.806 7.250 ( 5.128 24.882 0.000) 25.404 7.668 ( -3.039 -34.979 0.000) 35.111 7.863 ( -2.927 -33.205 0.000) 33.334 8.197 ( -14.549 1.450 0.000) 14.621 8.253 ( -11.278 -5.528 0.000) 12.560 8.327 ( -22.928 1.058 0.000) 22.953 8.351 ( -22.840 -2.172 0.000) 22.943 ======================= Grid point 17 (12/48) ======================= q-point: ( 0.43 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 6.060 0.380 0.000) 6.072 0.920 ( 2.217 1.688 0.000) 2.786 0.954 ( -1.502 -6.078 0.000) 6.260 1.017 ( -3.548 -8.478 0.000) 9.190 1.106 ( 0.981 2.488 0.000) 2.674 1.162 ( -2.754 -3.044 0.000) 4.105 1.168 ( -3.387 -0.731 0.000) 3.465 1.176 ( -2.726 -1.722 0.000) 3.224 1.563 ( 0.371 3.566 0.000) 3.585 1.591 ( -2.643 4.049 0.000) 4.835 1.641 ( 2.143 -4.224 0.000) 4.737 1.682 ( -2.637 -4.430 0.000) 5.155 1.943 ( 5.315 10.920 0.000) 12.145 1.988 ( 8.613 5.929 0.000) 10.457 1.993 ( 11.772 5.164 0.000) 12.855 2.092 ( 0.315 6.839 0.000) 6.847 2.152 ( 0.928 -5.006 0.000) 5.091 2.232 ( 13.008 7.849 0.000) 15.192 2.238 ( -7.285 2.267 0.000) 7.630 2.270 ( -8.381 -0.101 0.000) 8.381 2.281 ( 4.778 -6.958 0.000) 8.440 2.477 ( 9.910 -12.373 0.000) 15.852 2.547 ( -11.208 3.368 0.000) 11.704 2.673 ( -9.611 -6.807 0.000) 11.777 2.714 ( 5.933 1.527 0.000) 6.126 2.749 ( 5.718 -1.944 0.000) 6.040 2.754 ( -0.598 5.619 0.000) 5.650 2.864 ( -4.757 -4.109 0.000) 6.286 3.008 ( 0.801 5.226 0.000) 5.287 3.049 ( -1.720 2.923 0.000) 3.391 3.102 ( -3.223 -4.011 0.000) 5.145 3.106 ( -5.405 -2.700 0.000) 6.042 3.746 ( 9.094 5.116 0.000) 10.434 3.825 ( 11.449 -3.127 0.000) 11.868 3.915 ( -8.812 7.065 0.000) 11.295 4.036 ( -10.758 -5.362 0.000) 12.020 4.537 ( 5.614 4.071 0.000) 6.935 4.589 ( 3.797 -1.471 0.000) 4.072 4.593 ( 0.566 1.073 0.000) 1.213 4.616 ( -0.259 -1.202 0.000) 1.229 4.827 ( 6.648 1.455 0.000) 6.806 4.865 ( 10.844 -2.383 0.000) 11.103 4.932 ( -4.949 5.118 0.000) 7.120 5.061 ( -9.527 -7.358 0.000) 12.037 5.443 ( 2.173 5.820 0.000) 6.213 5.444 ( 2.000 5.015 0.000) 5.399 5.545 ( 2.781 -5.262 0.000) 5.952 5.555 ( 1.706 -5.737 0.000) 5.986 6.798 ( 6.906 36.312 0.000) 36.963 6.861 ( 0.291 40.815 0.000) 40.816 7.075 ( 35.641 0.015 0.000) 35.641 7.093 ( 32.620 0.939 0.000) 32.634 7.204 ( 22.863 -8.102 0.000) 24.256 7.435 ( 9.958 5.218 0.000) 11.243 7.559 ( -10.072 -25.076 0.000) 27.024 7.696 ( -22.509 -11.600 0.000) 25.322 7.838 ( -24.931 2.266 0.000) 25.033 7.885 ( -17.397 3.498 0.000) 17.745 7.979 ( -7.287 -19.937 0.000) 21.227 8.036 ( -9.723 -15.596 0.000) 18.379 ======================= Grid point 35 (13/48) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 0.000 0.000 18.929) 18.929 0.386 ( 0.000 0.000 19.438) 19.438 0.689 ( 0.000 0.000 34.657) 34.657 1.093 ( 0.000 0.000 12.454) 12.454 1.158 ( 0.000 0.000 -0.068) 0.068 1.230 ( 0.000 0.000 1.077) 1.077 1.254 ( 0.000 0.000 1.994) 1.994 1.313 ( 0.000 0.000 1.481) 1.481 1.542 ( 0.000 0.000 1.739) 1.739 1.627 ( 0.000 0.000 -6.790) 6.790 1.666 ( 0.000 0.000 -0.946) 0.946 1.689 ( 0.000 0.000 -3.190) 3.190 1.781 ( 0.000 0.000 -7.249) 7.249 1.803 ( 0.000 0.000 -17.355) 17.355 1.853 ( 0.000 0.000 0.175) 0.175 1.904 ( 0.000 0.000 -2.333) 2.333 1.990 ( 0.000 0.000 0.666) 0.666 2.044 ( 0.000 0.000 3.877) 3.877 2.086 ( 0.000 0.000 6.782) 6.782 2.140 ( 0.000 0.000 -6.955) 6.955 2.226 ( 0.000 0.000 -5.935) 5.935 2.558 ( 0.000 0.000 7.554) 7.554 2.664 ( 0.000 0.000 -0.409) 0.409 2.691 ( 0.000 0.000 -9.180) 9.180 2.695 ( 0.000 0.000 8.094) 8.094 2.832 ( 0.000 0.000 -4.640) 4.640 2.891 ( 0.000 0.000 -0.737) 0.737 2.907 ( 0.000 0.000 -3.923) 3.923 3.075 ( 0.000 0.000 0.578) 0.578 3.148 ( 0.000 0.000 -1.049) 1.049 3.157 ( 0.000 0.000 -5.734) 5.734 3.246 ( 0.000 0.000 -2.293) 2.293 3.312 ( 0.000 0.000 13.226) 13.226 3.433 ( 0.000 0.000 0.716) 0.716 3.883 ( 0.000 0.000 -5.063) 5.063 3.978 ( 0.000 0.000 4.446) 4.446 4.125 ( 0.000 0.000 8.128) 8.128 4.240 ( 0.000 0.000 12.236) 12.236 4.350 ( 0.000 0.000 1.887) 1.887 4.550 ( 0.000 0.000 -2.691) 2.691 4.593 ( 0.000 0.000 -6.174) 6.174 4.727 ( 0.000 0.000 0.972) 0.972 4.728 ( 0.000 0.000 -0.846) 0.846 5.276 ( 0.000 0.000 3.593) 3.593 5.279 ( 0.000 0.000 7.157) 7.157 5.460 ( 0.000 0.000 6.104) 6.104 5.546 ( 0.000 0.000 14.678) 14.678 5.572 ( 0.000 0.000 17.598) 17.598 5.625 ( 0.000 0.000 -8.225) 8.225 5.865 ( 0.000 0.000 13.754) 13.754 5.871 ( 0.000 0.000 0.599) 0.599 6.030 ( 0.000 0.000 15.092) 15.092 6.323 ( 0.000 0.000 18.920) 18.920 7.053 ( 0.000 0.000 8.138) 8.138 8.349 ( 0.000 0.000 -9.771) 9.771 8.409 ( 0.000 0.000 -10.863) 10.863 8.572 ( 0.000 0.000 -0.889) 0.889 8.582 ( 0.000 0.000 -9.583) 9.583 8.659 ( 0.000 0.000 -2.035) 2.035 8.815 ( 0.000 0.000 -8.738) 8.738 ======================= Grid point 36 (14/48) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 9.251 0.000 11.335) 14.630 0.551 ( 14.611 0.000 12.081) 18.959 0.973 ( 22.518 0.000 24.327) 33.149 1.102 ( 1.081 0.000 11.826) 11.875 1.180 ( 1.964 0.000 0.861) 2.144 1.206 ( -2.111 0.000 1.404) 2.536 1.241 ( -0.006 0.000 2.797) 2.797 1.424 ( 9.414 0.000 1.831) 9.590 1.495 ( -7.545 0.000 -7.048) 10.325 1.582 ( 3.001 0.000 -0.210) 3.009 1.626 ( -3.167 0.000 1.237) 3.400 1.663 ( -2.232 0.000 -3.406) 4.072 1.717 ( -5.671 0.000 -6.688) 8.769 1.792 ( -1.516 0.000 -9.077) 9.202 1.860 ( -0.367 0.000 0.547) 0.659 1.900 ( 0.570 0.000 -4.727) 4.761 1.952 ( -7.866 0.000 0.841) 7.911 1.988 ( 0.476 0.000 0.314) 0.571 2.137 ( 3.586 0.000 -0.688) 3.652 2.156 ( 6.635 0.000 6.647) 9.391 2.275 ( -2.525 0.000 -6.112) 6.613 2.524 ( 1.342 0.000 2.571) 2.900 2.613 ( -3.935 0.000 -8.883) 9.715 2.747 ( 3.889 0.000 -0.370) 3.907 2.787 ( 6.187 0.000 9.709) 11.513 2.823 ( 0.423 0.000 -4.064) 4.086 2.872 ( -5.729 0.000 -5.493) 7.937 2.885 ( -2.320 0.000 -0.219) 2.331 3.092 ( 3.291 0.000 1.715) 3.711 3.111 ( -5.473 0.000 -3.412) 6.449 3.146 ( 0.190 0.000 0.026) 0.192 3.271 ( 1.821 0.000 -4.222) 4.598 3.405 ( -1.414 0.000 1.367) 1.967 3.406 ( 9.412 0.000 8.704) 12.819 3.888 ( -2.534 0.000 -6.235) 6.731 4.047 ( 6.820 0.000 4.868) 8.379 4.299 ( 12.304 0.000 -1.053) 12.349 4.330 ( 9.023 0.000 8.802) 12.605 4.408 ( 5.684 0.000 1.982) 6.019 4.490 ( -5.559 0.000 -0.865) 5.626 4.602 ( 2.921 0.000 -3.800) 4.793 4.742 ( 0.880 0.000 -0.965) 1.306 4.870 ( 7.584 0.000 -4.022) 8.584 5.278 ( 1.490 0.000 5.109) 5.322 5.337 ( 4.142 0.000 4.806) 6.344 5.473 ( 2.358 0.000 2.639) 3.539 5.511 ( 1.894 0.000 8.631) 8.837 5.654 ( -3.558 0.000 -6.736) 7.618 5.745 ( 12.974 0.000 18.617) 22.692 5.817 ( 0.534 0.000 7.705) 7.723 5.869 ( -5.136 0.000 6.518) 8.298 5.891 ( 5.189 0.000 -1.276) 5.344 6.667 ( 26.383 0.000 24.521) 36.018 7.158 ( 12.178 0.000 17.681) 21.469 8.141 ( -16.385 0.000 -14.855) 22.117 8.177 ( -19.845 0.000 -20.038) 28.202 8.606 ( -3.465 0.000 -0.206) 3.471 8.619 ( -0.780 0.000 -0.131) 0.791 8.639 ( 1.126 0.000 -0.892) 1.437 8.790 ( -2.888 0.000 -3.147) 4.271 ======================= Grid point 37 (15/48) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 13.873 0.000 -1.224) 13.927 0.851 ( 16.120 0.000 4.912) 16.852 1.130 ( -2.951 0.000 0.830) 3.065 1.131 ( 1.887 0.000 11.030) 11.190 1.175 ( -2.254 0.000 1.581) 2.753 1.239 ( -0.604 0.000 5.483) 5.516 1.341 ( -0.446 0.000 2.547) 2.586 1.413 ( 7.626 0.000 7.054) 10.388 1.549 ( -6.356 0.000 -0.628) 6.387 1.591 ( 1.198 0.000 -0.388) 1.259 1.598 ( -2.970 0.000 -1.524) 3.338 1.661 ( 7.259 0.000 -0.575) 7.282 1.726 ( 3.782 0.000 -6.188) 7.252 1.760 ( 6.083 0.000 -3.452) 6.994 1.822 ( -2.312 0.000 3.839) 4.481 1.856 ( 0.155 0.000 2.968) 2.972 1.928 ( 1.750 0.000 -1.933) 2.608 2.026 ( 3.132 0.000 -1.353) 3.412 2.094 ( -7.974 0.000 4.030) 8.934 2.289 ( 6.572 0.000 -7.859) 10.245 2.306 ( 8.222 0.000 6.428) 10.437 2.532 ( -4.267 0.000 -8.091) 9.147 2.617 ( 5.985 0.000 -1.735) 6.232 2.729 ( -6.361 0.000 -1.637) 6.568 2.749 ( -6.430 0.000 -9.808) 11.728 2.844 ( -1.151 0.000 -3.365) 3.556 2.886 ( 5.983 0.000 2.260) 6.396 2.895 ( 3.433 0.000 7.735) 8.463 2.950 ( -8.808 0.000 2.097) 9.055 3.127 ( -0.463 0.000 6.703) 6.719 3.147 ( -0.729 0.000 -0.720) 1.024 3.258 ( -4.286 0.000 -3.446) 5.500 3.429 ( 4.384 0.000 -3.602) 5.674 3.628 ( 13.277 0.000 4.152) 13.911 3.795 ( -6.561 0.000 -6.981) 9.581 4.198 ( 6.585 0.000 2.120) 6.917 4.354 ( -5.158 0.000 -0.006) 5.158 4.502 ( 8.439 0.000 0.065) 8.439 4.540 ( 8.224 0.000 0.336) 8.231 4.560 ( 11.783 0.000 6.352) 13.386 4.677 ( 4.136 0.000 -3.068) 5.150 4.751 ( 1.051 0.000 0.345) 1.106 4.936 ( 0.441 0.000 -2.967) 3.000 5.326 ( 3.352 0.000 5.608) 6.533 5.392 ( 1.867 0.000 6.705) 6.960 5.466 ( -12.288 0.000 -2.388) 12.517 5.556 ( 5.604 0.000 0.128) 5.606 5.619 ( 7.873 0.000 1.616) 8.037 5.801 ( 1.398 0.000 11.563) 11.647 5.818 ( -2.620 0.000 0.852) 2.755 6.154 ( 20.689 0.000 -16.103) 26.217 6.165 ( 25.987 0.000 -7.732) 27.113 7.204 ( 29.701 0.000 27.520) 40.491 7.490 ( 21.785 0.000 24.183) 32.548 7.727 ( -27.319 0.000 -28.547) 39.513 7.763 ( -23.853 0.000 -25.178) 34.683 8.507 ( -11.182 0.000 10.025) 15.017 8.511 ( -7.123 0.000 5.987) 9.305 8.636 ( -1.095 0.000 0.399) 1.165 8.706 ( -5.328 0.000 3.234) 6.232 ======================= Grid point 38 (16/48) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 13.950 0.000 -3.817) 14.462 1.085 ( -0.994 0.000 -0.139) 1.004 1.108 ( -3.318 0.000 1.571) 3.671 1.124 ( 11.341 0.000 2.374) 11.586 1.168 ( 1.863 0.000 10.001) 10.173 1.202 ( -11.058 0.000 -6.681) 12.920 1.226 ( 0.719 0.000 5.826) 5.870 1.381 ( -10.464 0.000 -2.997) 10.884 1.524 ( 4.604 0.000 1.730) 4.918 1.602 ( -0.989 0.000 2.827) 2.995 1.615 ( 2.664 0.000 2.928) 3.959 1.671 ( 0.662 0.000 -1.279) 1.440 1.685 ( -4.198 0.000 4.031) 5.820 1.764 ( -6.134 0.000 4.050) 7.350 1.938 ( 10.977 0.000 0.944) 11.018 1.966 ( 2.277 0.000 0.561) 2.345 2.000 ( -2.070 0.000 2.488) 3.236 2.062 ( -1.066 0.000 -0.586) 1.216 2.169 ( 22.350 0.000 1.031) 22.374 2.397 ( 1.332 0.000 2.284) 2.644 2.413 ( 4.195 0.000 -7.891) 8.937 2.451 ( -4.803 0.000 -2.320) 5.334 2.596 ( -6.429 0.000 -8.049) 10.301 2.602 ( -13.301 0.000 -3.502) 13.754 2.676 ( 3.632 0.000 -1.424) 3.901 2.783 ( -5.343 0.000 -2.416) 5.864 2.866 ( 7.651 0.000 0.798) 7.692 2.994 ( 0.476 0.000 5.631) 5.651 3.008 ( 6.201 0.000 0.135) 6.202 3.079 ( -2.328 0.000 7.575) 7.925 3.105 ( -3.873 0.000 -0.722) 3.939 3.144 ( -6.070 0.000 1.764) 6.321 3.538 ( 6.588 0.000 -7.023) 9.629 3.666 ( -6.934 0.000 -7.690) 10.354 3.879 ( 13.035 0.000 1.093) 13.081 4.107 ( -10.996 0.000 -1.713) 11.129 4.451 ( 9.694 0.000 4.737) 10.789 4.604 ( -5.599 0.000 2.288) 6.049 4.613 ( 3.928 0.000 1.893) 4.360 4.646 ( 1.074 0.000 0.902) 1.403 4.779 ( 7.343 0.000 -4.742) 8.741 4.899 ( -4.466 0.000 -4.484) 6.329 4.928 ( 15.489 0.000 0.807) 15.510 5.216 ( -14.456 0.000 -1.636) 14.548 5.386 ( 2.574 0.000 5.810) 6.355 5.411 ( -0.012 0.000 6.113) 6.113 5.665 ( 5.531 0.000 -0.483) 5.553 5.755 ( 5.677 0.000 3.058) 6.448 5.756 ( -4.066 0.000 0.100) 4.067 5.815 ( -0.739 0.000 6.349) 6.392 6.620 ( 28.133 0.000 -27.752) 39.518 6.697 ( 29.875 0.000 -22.370) 37.322 7.177 ( -30.280 0.000 -31.689) 43.830 7.258 ( -29.153 0.000 -28.817) 40.992 7.748 ( 27.355 0.000 24.792) 36.918 7.921 ( 22.603 0.000 25.163) 33.824 8.205 ( -20.686 0.000 18.609) 27.824 8.295 ( -16.255 0.000 18.737) 24.806 8.618 ( -0.438 0.000 0.505) 0.669 8.631 ( -2.187 0.000 0.897) 2.364 ======================= Grid point 42 (17/48) ======================= q-point: ( 0.00 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 0.000 13.048 11.159) 17.169 0.534 ( 0.000 13.439 11.851) 17.918 0.990 ( 0.000 24.201 23.914) 34.023 1.073 ( 0.000 -2.552 11.819) 12.092 1.127 ( 0.000 -1.811 -0.504) 1.880 1.213 ( 0.000 -0.183 1.991) 1.999 1.259 ( 0.000 -0.326 2.505) 2.526 1.282 ( 0.000 -4.517 -0.221) 4.522 1.510 ( 0.000 -2.126 -3.641) 4.216 1.566 ( 0.000 -7.005 -6.564) 9.600 1.638 ( 0.000 -6.672 -3.896) 7.726 1.671 ( 0.000 -3.384 -7.712) 8.421 1.708 ( 0.000 -6.606 0.620) 6.635 1.734 ( 0.000 -2.981 -4.060) 5.037 1.810 ( 0.000 2.742 -8.123) 8.574 1.815 ( 0.000 -3.796 5.487) 6.671 2.058 ( 0.000 4.904 2.859) 5.677 2.101 ( 0.000 1.681 6.781) 6.986 2.116 ( 0.000 -0.553 -4.545) 4.579 2.238 ( 0.000 9.112 -0.088) 9.112 2.306 ( 0.000 7.595 -6.312) 9.875 2.504 ( 0.000 -16.078 6.833) 17.470 2.527 ( 0.000 0.664 4.369) 4.419 2.631 ( 0.000 -4.689 2.912) 5.520 2.832 ( 0.000 0.166 -8.066) 8.068 2.878 ( 0.000 -1.163 -2.812) 3.043 2.910 ( 0.000 4.365 -6.228) 7.606 2.920 ( 0.000 2.549 -6.672) 7.142 2.977 ( 0.000 2.377 -1.845) 3.009 3.138 ( 0.000 -1.911 -5.751) 6.060 3.230 ( 0.000 -1.775 -2.322) 2.923 3.247 ( 0.000 0.591 -3.151) 3.205 3.369 ( 0.000 4.645 11.164) 12.091 3.436 ( 0.000 0.989 4.603) 4.708 3.958 ( 0.000 7.187 -3.947) 8.199 4.157 ( 0.000 3.295 7.079) 7.808 4.190 ( 0.000 11.837 -0.847) 11.867 4.301 ( 0.000 3.002 6.320) 6.997 4.351 ( 0.000 0.494 1.372) 1.458 4.538 ( 0.000 -0.449 -0.872) 0.981 4.585 ( 0.000 -0.807 -5.789) 5.845 4.690 ( 0.000 -3.984 0.172) 3.987 4.774 ( 0.000 9.759 -5.638) 11.270 5.257 ( 0.000 1.943 3.736) 4.211 5.280 ( 0.000 0.283 6.769) 6.775 5.445 ( 0.000 -1.129 8.897) 8.969 5.525 ( 0.000 -4.135 12.257) 12.936 5.609 ( 0.000 -4.062 -5.446) 6.794 5.844 ( 0.000 11.059 14.593) 18.310 5.852 ( 0.000 0.335 14.141) 14.145 6.101 ( 0.000 9.706 15.696) 18.455 6.172 ( 0.000 28.193 2.350) 28.290 6.302 ( 0.000 -0.438 19.985) 19.990 6.880 ( 0.000 -1.944 13.939) 14.074 8.240 ( 0.000 -12.752 -2.917) 13.081 8.397 ( 0.000 -2.594 -10.102) 10.429 8.423 ( 0.000 -16.214 -0.844) 16.236 8.485 ( 0.000 -12.394 -5.606) 13.603 8.650 ( 0.000 2.819 -11.902) 12.231 8.760 ( 0.000 -3.580 -9.626) 10.270 ======================= Grid point 43 (18/48) ======================= q-point: ( 0.14 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 5.279 12.492 10.056) 16.883 0.629 ( 11.598 8.433 9.007) 16.935 1.087 ( 1.532 -1.911 10.451) 10.734 1.109 ( 6.842 7.439 9.146) 13.631 1.169 ( 2.982 -1.088 0.208) 3.181 1.236 ( 3.087 4.718 6.118) 8.320 1.297 ( 6.393 6.645 6.817) 11.467 1.327 ( 1.021 -8.463 -2.542) 8.895 1.512 ( 2.534 -0.206 -3.667) 4.462 1.540 ( -1.961 -6.610 -4.049) 7.996 1.585 ( -2.876 -4.717 -2.889) 6.234 1.627 ( -3.013 -3.505 -2.442) 5.227 1.679 ( -0.775 -1.806 -2.235) 2.976 1.766 ( -0.078 1.287 2.006) 2.385 1.781 ( -1.997 -2.861 -1.049) 3.643 1.841 ( 2.804 -4.039 -4.292) 6.526 2.033 ( -6.384 5.559 -1.243) 8.556 2.056 ( 0.670 2.656 -2.677) 3.830 2.148 ( 0.776 -0.775 0.866) 1.398 2.226 ( 4.898 5.542 4.637) 8.729 2.349 ( -2.259 9.116 -2.148) 9.634 2.446 ( -0.129 -4.338 -0.900) 4.432 2.608 ( 5.510 -10.958 5.848) 13.588 2.702 ( 5.591 -0.620 2.336) 6.091 2.780 ( -4.232 0.326 -4.742) 6.364 2.787 ( -5.010 -5.965 -5.894) 9.768 2.883 ( -1.815 4.857 -4.150) 6.642 2.953 ( -0.507 6.305 -2.935) 6.973 3.027 ( 1.698 -2.620 -0.386) 3.146 3.094 ( -3.677 -1.371 -3.140) 5.026 3.207 ( -0.825 -0.360 -2.849) 2.988 3.265 ( 0.417 -1.342 -3.832) 4.082 3.427 ( 3.444 3.660 4.889) 7.012 3.463 ( 5.654 3.854 7.073) 9.841 3.956 ( -2.277 6.872 -5.290) 8.966 4.161 ( 4.482 8.135 5.213) 10.651 4.332 ( 10.323 3.376 0.166) 10.862 4.356 ( 4.397 1.187 3.497) 5.742 4.388 ( 3.279 -2.339 0.733) 4.093 4.504 ( -1.349 2.123 2.520) 3.560 4.604 ( 2.932 0.404 -4.027) 4.997 4.704 ( 1.225 -3.541 -0.133) 3.749 4.856 ( 4.838 3.550 -3.702) 7.051 5.269 ( 2.020 1.490 4.503) 5.155 5.323 ( 2.701 0.097 5.089) 5.762 5.475 ( 3.996 -1.292 5.512) 6.930 5.574 ( 5.133 -1.261 8.056) 9.635 5.651 ( -4.292 -2.912 0.644) 5.226 5.762 ( 2.248 -2.051 2.408) 3.880 5.799 ( 2.488 0.363 5.845) 6.363 6.143 ( 6.344 28.011 10.394) 30.543 6.184 ( 0.165 30.062 1.026) 30.080 6.651 ( 27.063 -1.574 25.819) 37.437 7.032 ( 15.574 -5.665 19.074) 25.268 8.099 ( -13.950 -6.034 -12.191) 19.484 8.186 ( -19.159 0.360 -19.729) 27.503 8.403 ( -2.710 -19.554 -1.268) 19.782 8.462 ( -1.301 -17.695 -3.162) 18.023 8.659 ( -1.840 1.806 -1.439) 2.952 8.747 ( -2.367 -2.523 -1.569) 3.799 ======================= Grid point 44 (19/48) ======================= q-point: ( 0.29 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 8.320 4.272 3.781) 10.088 0.880 ( 13.784 2.628 6.717) 15.557 1.102 ( -1.272 -0.237 4.185) 4.381 1.146 ( -1.712 -1.032 2.377) 3.106 1.171 ( -1.366 -1.419 3.070) 3.647 1.257 ( -0.840 -0.366 1.881) 2.092 1.285 ( -0.652 -3.477 0.659) 3.598 1.417 ( -7.764 -8.182 -2.718) 11.602 1.511 ( 6.433 6.390 5.033) 10.371 1.554 ( -3.168 -4.249 -0.886) 5.373 1.644 ( 1.438 0.933 -0.318) 1.743 1.685 ( 8.295 -0.808 0.529) 8.351 1.719 ( 3.822 0.872 3.498) 5.254 1.754 ( 8.738 1.508 0.170) 8.868 1.793 ( 4.852 -0.319 -0.848) 4.936 1.872 ( -3.816 8.142 -4.226) 9.935 1.903 ( 0.521 -2.934 -0.638) 3.048 2.120 ( 3.454 5.074 -3.143) 6.896 2.186 ( 3.444 -6.030 -4.031) 8.029 2.232 ( -6.091 9.672 1.563) 11.536 2.357 ( 6.614 4.618 7.098) 10.745 2.510 ( 5.622 -1.721 -3.350) 6.767 2.659 ( -6.699 -0.184 -4.528) 8.087 2.678 ( -5.762 -5.070 -7.172) 10.505 2.725 ( 5.591 -9.278 2.590) 11.137 2.810 ( 1.453 5.616 -1.704) 6.046 2.857 ( 0.320 -2.553 2.121) 3.334 2.909 ( -7.984 1.482 0.472) 8.134 2.970 ( -0.542 2.194 -1.267) 2.591 3.064 ( -0.690 -2.680 3.970) 4.839 3.191 ( -2.698 -0.748 -0.359) 2.823 3.241 ( -2.581 -1.920 -3.801) 4.979 3.489 ( 4.480 5.834 -1.119) 7.441 3.643 ( 11.477 1.144 4.120) 12.248 3.863 ( -6.750 6.678 -6.207) 11.344 4.255 ( -3.195 1.855 -1.752) 4.089 4.335 ( 3.938 0.769 2.631) 4.798 4.499 ( 7.867 -0.276 0.768) 7.909 4.557 ( 5.274 1.145 5.078) 7.410 4.583 ( 12.848 2.338 0.185) 13.060 4.666 ( 1.588 -0.883 -1.468) 2.335 4.736 ( 3.822 -1.014 0.605) 4.000 4.903 ( 0.499 -0.100 -1.698) 1.772 5.328 ( 2.168 0.533 4.262) 4.811 5.347 ( -0.331 -1.700 3.810) 4.185 5.465 ( -5.686 -0.742 3.661) 6.804 5.597 ( 4.006 -1.404 5.376) 6.850 5.668 ( 3.287 -2.482 5.852) 7.156 5.885 ( 10.402 13.473 -9.835) 19.658 6.101 ( 23.082 -2.103 -16.384) 28.384 6.169 ( -0.560 30.457 1.801) 30.516 6.333 ( 14.451 20.100 -0.936) 24.773 7.195 ( 29.307 -0.903 27.360) 40.104 7.405 ( 20.756 -6.100 21.341) 30.389 7.736 ( -23.285 -1.941 -22.866) 32.692 7.767 ( -23.283 1.707 -25.920) 34.883 8.339 ( -4.005 -19.085 1.736) 19.577 8.433 ( -2.096 -19.563 -0.687) 19.687 8.542 ( -10.500 0.697 9.003) 13.849 8.646 ( -8.414 -3.396 8.954) 12.748 ======================= Grid point 45 (20/48) ======================= q-point: ( 0.43 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 11.311 -2.429 -0.004) 11.569 1.052 ( -1.973 -3.068 3.111) 4.794 1.072 ( -2.328 -3.393 0.926) 4.218 1.088 ( 0.889 -2.590 0.052) 2.739 1.183 ( -0.192 -2.031 0.989) 2.267 1.208 ( 1.197 2.117 7.381) 7.772 1.261 ( -1.402 0.743 5.496) 5.720 1.309 ( -4.879 -6.332 4.453) 9.150 1.516 ( 0.954 -1.531 -0.582) 1.896 1.567 ( -1.753 -1.966 -0.868) 2.773 1.608 ( 0.493 3.703 -1.984) 4.230 1.682 ( -5.164 6.783 -2.521) 8.890 1.784 ( 1.098 0.880 -0.429) 1.471 1.794 ( 1.235 -3.383 -1.722) 3.992 1.894 ( 7.016 3.248 -0.336) 7.739 1.978 ( 2.462 4.478 2.371) 5.633 2.080 ( 0.918 5.527 -0.946) 5.682 2.138 ( 6.469 4.435 2.810) 8.331 2.224 ( 10.072 6.492 3.844) 12.585 2.284 ( 5.629 -7.967 -7.659) 12.402 2.408 ( -2.986 -3.870 -0.596) 4.924 2.539 ( -4.437 0.721 -1.500) 4.738 2.555 ( -5.978 3.363 -4.102) 7.992 2.596 ( -3.809 0.902 -2.619) 4.709 2.734 ( 0.492 3.345 0.854) 3.487 2.796 ( -0.775 -0.399 -0.186) 0.891 2.844 ( 2.325 -5.037 0.570) 5.577 2.891 ( 2.402 -3.020 0.711) 3.924 2.967 ( -0.337 -2.362 1.954) 3.083 3.073 ( -7.668 -1.838 0.166) 7.887 3.100 ( 3.945 0.095 2.973) 4.941 3.185 ( -3.854 0.041 1.880) 4.288 3.595 ( 6.529 5.719 -5.329) 10.184 3.725 ( -7.187 6.055 -6.695) 11.539 3.869 ( 11.932 -1.275 0.794) 12.027 4.087 ( -10.961 -2.528 -1.940) 11.415 4.486 ( 8.137 3.280 3.516) 9.452 4.599 ( -2.427 0.116 1.713) 2.972 4.616 ( 3.683 -0.253 1.710) 4.068 4.650 ( -0.651 0.056 1.714) 1.834 4.777 ( 6.721 0.775 -3.450) 7.595 4.872 ( -2.487 -0.919 -2.832) 3.879 4.919 ( 13.096 -1.059 0.974) 13.175 5.176 ( -12.537 -4.297 -0.556) 13.264 5.408 ( 3.000 2.781 5.312) 6.704 5.436 ( -0.145 2.886 6.301) 6.932 5.669 ( 2.915 -2.192 3.739) 5.223 5.698 ( -0.016 -3.538 4.046) 5.375 6.055 ( 6.696 27.974 -4.729) 29.150 6.139 ( -2.629 30.478 0.065) 30.592 6.603 ( 29.028 -1.766 -27.911) 40.308 6.721 ( 25.939 4.118 -19.858) 32.927 7.163 ( -29.466 -1.481 -30.825) 42.669 7.243 ( -27.655 -0.949 -27.813) 39.233 7.761 ( 26.415 0.568 24.497) 36.031 7.895 ( 22.348 -2.386 24.022) 32.897 8.189 ( -16.182 -6.553 16.110) 23.756 8.256 ( -15.848 -2.800 15.501) 22.344 8.427 ( -0.292 -19.162 0.952) 19.188 8.478 ( -6.740 -12.639 6.739) 15.830 ======================= Grid point 49 (21/48) ======================= q-point: ( 0.00 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 0.000 14.249 7.709) 16.201 0.807 ( 0.000 14.494 5.048) 15.348 0.985 ( 0.000 -7.327 10.726) 12.990 1.041 ( 0.000 -9.165 1.488) 9.285 1.200 ( 0.000 -0.897 -2.672) 2.819 1.224 ( 0.000 -1.440 0.034) 1.440 1.257 ( 0.000 3.344 1.459) 3.649 1.380 ( 0.000 -6.413 1.050) 6.499 1.419 ( 0.000 11.399 4.931) 12.419 1.477 ( 0.000 -0.875 -8.201) 8.248 1.532 ( 0.000 -1.865 -4.573) 4.939 1.611 ( 0.000 -5.708 -5.195) 7.718 1.645 ( 0.000 -0.274 -3.504) 3.515 1.666 ( 0.000 -1.034 -0.564) 1.178 1.801 ( 0.000 6.392 8.745) 10.832 1.916 ( 0.000 5.327 -0.947) 5.411 2.029 ( 0.000 -3.896 -3.365) 5.148 2.104 ( 0.000 -12.198 9.967) 15.752 2.187 ( 0.000 -3.880 7.757) 8.674 2.218 ( 0.000 2.828 5.238) 5.953 2.301 ( 0.000 4.034 3.903) 5.613 2.454 ( 0.000 -2.966 -2.212) 3.700 2.522 ( 0.000 2.948 -2.072) 3.603 2.625 ( 0.000 5.461 -2.057) 5.835 2.713 ( 0.000 -5.752 -6.005) 8.315 2.801 ( 0.000 -6.245 -2.701) 6.804 3.013 ( 0.000 4.826 -6.704) 8.260 3.033 ( 0.000 6.906 -6.296) 9.345 3.069 ( 0.000 4.565 -3.752) 5.909 3.089 ( 0.000 -3.181 -5.751) 6.572 3.180 ( 0.000 -3.292 -2.720) 4.270 3.188 ( 0.000 -5.062 -4.298) 6.641 3.442 ( 0.000 2.615 8.585) 8.975 3.459 ( 0.000 0.674 6.958) 6.990 4.113 ( 0.000 8.444 -1.538) 8.583 4.240 ( 0.000 5.250 4.232) 6.743 4.247 ( 0.000 -5.159 0.717) 5.209 4.332 ( 0.000 -3.631 1.173) 3.816 4.393 ( 0.000 8.965 3.768) 9.724 4.540 ( 0.000 -5.419 -1.916) 5.748 4.550 ( 0.000 1.921 0.470) 1.978 4.602 ( 0.000 -3.918 0.622) 3.967 5.069 ( 0.000 17.213 -9.717) 19.767 5.279 ( 0.000 -2.469 0.561) 2.532 5.335 ( 0.000 5.241 3.272) 6.178 5.412 ( 0.000 -6.620 8.692) 10.925 5.417 ( 0.000 -0.932 8.354) 8.406 5.493 ( 0.000 -7.190 -2.258) 7.536 5.867 ( 0.000 1.290 16.683) 16.733 5.893 ( 0.000 -0.994 17.580) 17.608 6.210 ( 0.000 1.283 29.489) 29.517 6.238 ( 0.000 -2.313 26.323) 26.424 6.912 ( 0.000 43.452 -0.146) 43.452 7.219 ( 0.000 31.257 -2.198) 31.334 7.738 ( 0.000 -36.176 1.799) 36.221 7.916 ( 0.000 -33.628 -0.539) 33.632 8.378 ( 0.000 -1.195 -10.210) 10.280 8.380 ( 0.000 -0.882 -10.522) 10.558 8.685 ( 0.000 1.385 -10.301) 10.394 8.713 ( 0.000 -1.728 -9.620) 9.774 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.14 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 4.490 11.377 6.330) 13.772 0.850 ( 2.209 13.649 7.764) 15.857 1.012 ( 2.763 -7.048 9.762) 12.353 1.093 ( 2.596 -10.739 1.640) 11.170 1.186 ( -0.077 1.485 -2.830) 3.197 1.203 ( -1.465 1.355 -0.854) 2.171 1.254 ( -0.035 0.242 1.075) 1.102 1.361 ( -3.117 -8.405 0.497) 8.978 1.480 ( 2.972 2.934 -1.903) 4.589 1.520 ( 5.448 -1.101 -3.247) 6.437 1.543 ( 4.373 2.892 -2.192) 5.683 1.609 ( -0.216 -1.860 -0.562) 1.955 1.644 ( -0.012 -0.281 -2.069) 2.088 1.674 ( 2.178 -4.575 -4.750) 6.945 1.817 ( 0.679 9.741 4.916) 10.932 1.936 ( 2.979 8.919 5.064) 10.681 2.033 ( -0.891 -6.270 -2.912) 6.970 2.113 ( -0.070 -1.967 3.525) 4.037 2.116 ( -3.137 2.511 0.955) 4.130 2.238 ( 3.781 -14.523 6.009) 16.166 2.380 ( 6.801 10.146 7.075) 14.116 2.489 ( -1.036 5.624 -6.685) 8.797 2.573 ( 5.447 -8.530 8.059) 12.938 2.602 ( -0.421 1.716 -3.672) 4.075 2.649 ( -4.986 -1.980 -5.393) 7.607 2.769 ( -3.740 -4.966 -3.370) 7.071 2.990 ( -1.933 4.238 -5.126) 6.926 3.027 ( -2.771 2.915 -5.255) 6.617 3.058 ( -1.700 -0.898 -2.380) 3.059 3.074 ( -0.181 4.830 -3.611) 6.033 3.159 ( -1.013 -3.403 -4.126) 5.444 3.200 ( 0.102 -4.914 -4.176) 6.449 3.498 ( 4.906 2.704 5.908) 8.142 3.513 ( 5.352 1.071 6.734) 8.668 4.115 ( -2.278 9.172 -4.148) 10.321 4.267 ( 1.709 -2.452 0.038) 2.989 4.286 ( 2.353 -0.277 1.561) 2.837 4.344 ( 4.764 -2.152 2.642) 5.857 4.456 ( 6.287 6.639 3.744) 9.880 4.537 ( 1.193 0.222 1.226) 1.725 4.598 ( 4.195 -1.171 -1.340) 4.557 4.622 ( 2.012 -4.140 1.611) 4.877 5.057 ( -1.673 14.774 -6.353) 16.169 5.283 ( -0.817 -6.707 -2.506) 7.207 5.337 ( 2.040 4.731 4.997) 7.178 5.422 ( 2.609 -3.839 7.798) 9.075 5.528 ( 6.023 -1.229 7.541) 9.729 5.567 ( 2.483 -4.521 5.881) 7.822 5.748 ( 0.057 0.625 3.886) 3.936 5.777 ( 2.131 -1.944 3.558) 4.580 6.532 ( 24.008 8.643 26.798) 37.003 6.610 ( 28.310 -2.540 28.929) 40.557 6.907 ( -0.525 43.153 -0.292) 43.157 7.228 ( 2.000 27.569 0.839) 27.654 7.713 ( -2.952 -34.480 0.424) 34.609 7.901 ( -1.612 -33.716 -0.505) 33.758 8.191 ( -17.381 0.436 -18.843) 25.639 8.222 ( -14.444 -4.145 -17.030) 22.712 8.687 ( -1.949 1.280 -1.026) 2.548 8.712 ( -1.914 -1.482 -0.738) 2.531 ======================= Grid point 51 (23/48) ======================= q-point: ( 0.29 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 0.299 9.534 5.302) 10.913 0.939 ( 6.098 4.479 8.338) 11.260 1.036 ( -5.104 -9.161 -0.701) 10.510 1.069 ( 2.461 -7.533 8.083) 11.320 1.176 ( -2.942 5.237 0.694) 6.047 1.223 ( 1.183 0.294 1.506) 1.938 1.259 ( -0.476 -2.321 3.564) 4.280 1.281 ( -4.470 -5.459 2.351) 7.437 1.524 ( 0.472 1.110 -4.663) 4.816 1.559 ( 3.533 -1.998 -2.842) 4.954 1.635 ( -0.200 0.978 -0.672) 1.204 1.687 ( 4.334 -1.031 -3.575) 5.712 1.711 ( 5.093 0.543 -2.631) 5.758 1.748 ( 7.442 -3.665 -2.913) 8.792 1.835 ( 7.129 7.401 1.203) 10.346 1.995 ( -0.719 -4.965 -0.769) 5.075 2.057 ( -1.029 5.991 -6.684) 9.035 2.064 ( 6.584 12.420 5.293) 15.021 2.157 ( 3.610 -1.044 -2.842) 4.712 2.342 ( 4.489 -8.555 7.644) 12.320 2.462 ( 0.319 6.130 5.122) 7.995 2.495 ( -0.840 2.236 0.619) 2.468 2.549 ( 0.063 -0.742 -2.314) 2.431 2.585 ( 2.780 -3.581 -2.886) 5.374 2.663 ( -3.623 -1.731 -1.157) 4.179 2.731 ( 3.042 -7.697 2.321) 8.595 2.925 ( -6.433 2.173 0.357) 6.800 2.964 ( -0.244 5.266 -4.587) 6.988 3.004 ( -4.511 -1.231 1.832) 5.022 3.060 ( -1.278 3.444 -3.728) 5.234 3.135 ( -2.711 -3.146 -2.229) 4.713 3.183 ( -1.602 -4.110 -3.827) 5.840 3.596 ( 5.745 4.604 1.764) 7.570 3.648 ( 8.427 -1.031 3.505) 9.185 4.017 ( -7.247 8.943 -5.035) 12.564 4.174 ( -7.834 -7.372 -4.135) 11.525 4.422 ( 8.202 4.806 2.933) 9.949 4.483 ( 7.857 -1.811 1.448) 8.192 4.572 ( 4.046 1.276 3.798) 5.694 4.607 ( 4.432 -1.569 0.453) 4.724 4.669 ( 6.106 2.378 0.466) 6.569 4.714 ( 6.847 -1.868 0.666) 7.128 5.006 ( -3.544 10.282 -1.825) 11.027 5.213 ( -6.539 -10.098 -1.443) 12.116 5.411 ( 4.889 5.531 4.782) 8.796 5.481 ( 2.614 1.028 6.789) 7.347 5.547 ( 1.818 -2.751 8.536) 9.151 5.588 ( 1.429 -4.618 9.537) 10.692 6.013 ( 22.494 2.892 -18.320) 29.154 6.058 ( 23.074 -2.234 -18.582) 29.710 6.881 ( 2.013 39.297 4.234) 39.575 6.904 ( 7.738 32.931 6.984) 34.542 7.161 ( 28.105 -3.654 27.280) 39.337 7.372 ( 13.546 6.305 11.396) 18.791 7.584 ( -13.012 -20.301 -10.141) 26.159 7.806 ( -20.557 2.182 -22.879) 30.835 7.848 ( -4.759 -29.672 -2.805) 30.182 7.965 ( -7.572 -20.858 -9.948) 24.318 8.570 ( -10.865 1.620 10.236) 15.015 8.601 ( -10.183 -1.828 10.748) 14.918 ======================= Grid point 52 (24/48) ======================= q-point: ( 0.43 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 5.693 2.780 3.845) 7.411 0.982 ( 0.011 -4.642 2.404) 5.228 1.005 ( -0.934 -0.956 5.704) 5.858 1.047 ( -5.593 -4.027 2.924) 7.487 1.153 ( 2.472 1.215 3.738) 4.644 1.198 ( -0.400 -2.161 4.416) 4.933 1.218 ( -2.465 -2.001 4.157) 5.231 1.231 ( -2.786 -3.086 5.126) 6.600 1.547 ( 1.633 4.110 -0.937) 4.520 1.578 ( -1.441 3.601 -0.546) 3.917 1.649 ( 1.940 -5.081 0.992) 5.529 1.687 ( -2.020 -5.406 0.831) 5.831 1.788 ( 6.154 10.190 -9.425) 15.183 1.917 ( -6.592 11.374 -9.897) 16.456 1.943 ( 9.499 -2.814 -6.729) 11.976 2.056 ( 9.453 1.755 0.433) 9.625 2.093 ( -1.482 -3.742 -8.923) 9.788 2.125 ( 9.262 -6.644 -3.725) 11.992 2.276 ( -7.600 5.141 2.974) 9.646 2.307 ( 0.070 -0.436 1.226) 1.303 2.378 ( 0.867 6.951 6.011) 9.230 2.545 ( 3.826 -4.291 3.402) 6.681 2.558 ( -4.608 1.889 2.959) 5.793 2.655 ( -0.580 0.006 -1.044) 1.194 2.690 ( 8.484 -2.232 1.538) 8.906 2.739 ( 2.422 -5.732 -0.081) 6.223 2.827 ( -3.485 4.119 2.607) 5.992 2.876 ( -8.453 0.613 -0.049) 8.476 3.011 ( 1.596 3.266 -1.410) 3.899 3.032 ( -1.134 -1.804 0.106) 2.133 3.073 ( -0.523 -0.742 -0.580) 1.077 3.136 ( -3.681 -4.494 0.025) 5.810 3.719 ( 7.339 6.551 -2.408) 10.128 3.819 ( 9.500 -3.786 -0.383) 10.234 3.868 ( -8.061 7.868 -4.599) 12.167 4.005 ( -9.765 -6.147 -2.952) 11.910 4.552 ( 5.237 3.376 1.630) 6.440 4.600 ( 4.068 -1.539 1.082) 4.482 4.610 ( -0.630 0.935 1.483) 1.863 4.634 ( 0.080 -1.512 1.604) 2.206 4.819 ( 6.841 2.999 -0.640) 7.497 4.870 ( 9.491 -1.929 0.346) 9.692 4.930 ( -4.037 5.106 -0.253) 6.514 5.062 ( -9.193 -7.416 -0.099) 11.812 5.490 ( 2.996 5.567 4.939) 8.022 5.512 ( 0.564 4.902 6.109) 7.853 5.599 ( 2.226 -5.040 5.099) 7.508 5.612 ( 0.678 -5.200 5.411) 7.535 6.477 ( 24.601 9.965 -24.931) 36.415 6.562 ( 29.392 -2.431 -28.463) 40.987 6.808 ( -8.703 34.055 -9.009) 36.286 7.029 ( 4.816 30.321 -2.494) 30.803 7.120 ( -25.816 -2.129 -27.669) 37.902 7.278 ( -19.907 8.575 -19.404) 29.092 7.639 ( 14.064 -21.572 15.297) 29.952 7.757 ( -2.007 -31.873 1.959) 31.996 7.884 ( 20.319 0.253 19.989) 28.504 8.003 ( 12.050 -15.444 10.618) 22.282 8.283 ( -19.152 1.868 18.476) 26.677 8.333 ( -17.782 -3.776 18.247) 25.756 ======================= Grid point 70 (25/48) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 0.000 0.000 14.668) 14.668 0.736 ( 0.000 0.000 17.074) 17.074 1.110 ( 0.000 0.000 -1.615) 1.615 1.273 ( 0.000 0.000 3.636) 3.636 1.278 ( 0.000 0.000 3.271) 3.271 1.319 ( 0.000 0.000 24.755) 24.755 1.341 ( 0.000 0.000 1.166) 1.166 1.417 ( 0.000 0.000 17.075) 17.075 1.456 ( 0.000 0.000 -13.964) 13.964 1.459 ( 0.000 0.000 -7.397) 7.397 1.550 ( 0.000 0.000 -10.919) 10.919 1.610 ( 0.000 0.000 1.718) 1.718 1.620 ( 0.000 0.000 -4.814) 4.814 1.715 ( 0.000 0.000 1.113) 1.113 1.846 ( 0.000 0.000 -1.125) 1.125 1.851 ( 0.000 0.000 -3.938) 3.938 2.006 ( 0.000 0.000 -1.263) 1.263 2.026 ( 0.000 0.000 3.031) 3.031 2.058 ( 0.000 0.000 -9.760) 9.760 2.197 ( 0.000 0.000 9.309) 9.309 2.254 ( 0.000 0.000 9.933) 9.933 2.475 ( 0.000 0.000 -12.720) 12.720 2.549 ( 0.000 0.000 -8.555) 8.555 2.720 ( 0.000 0.000 8.950) 8.950 2.782 ( 0.000 0.000 -8.820) 8.820 2.829 ( 0.000 0.000 -5.733) 5.733 2.849 ( 0.000 0.000 6.567) 6.567 2.870 ( 0.000 0.000 5.457) 5.457 2.968 ( 0.000 0.000 -13.755) 13.755 3.071 ( 0.000 0.000 -1.101) 1.101 3.121 ( 0.000 0.000 -1.925) 1.925 3.176 ( 0.000 0.000 -5.011) 5.011 3.467 ( 0.000 0.000 3.037) 3.037 3.582 ( 0.000 0.000 14.596) 14.596 3.790 ( 0.000 0.000 -5.136) 5.136 4.127 ( 0.000 0.000 9.893) 9.893 4.300 ( 0.000 0.000 9.711) 9.711 4.328 ( 0.000 0.000 -5.431) 5.431 4.385 ( 0.000 0.000 1.571) 1.571 4.481 ( 0.000 0.000 -4.595) 4.595 4.652 ( 0.000 0.000 15.263) 15.263 4.688 ( 0.000 0.000 -3.753) 3.753 4.719 ( 0.000 0.000 -2.272) 2.272 5.417 ( 0.000 0.000 9.678) 9.678 5.450 ( 0.000 0.000 -9.918) 9.918 5.451 ( 0.000 0.000 9.477) 9.477 5.585 ( 0.000 0.000 6.558) 6.558 5.829 ( 0.000 0.000 13.185) 13.185 5.868 ( 0.000 0.000 -1.394) 1.394 5.883 ( 0.000 0.000 12.264) 12.264 6.285 ( 0.000 0.000 29.540) 29.540 6.451 ( 0.000 0.000 27.605) 27.605 6.776 ( 0.000 0.000 27.180) 27.180 7.281 ( 0.000 0.000 15.090) 15.090 8.063 ( 0.000 0.000 -19.492) 19.492 8.105 ( 0.000 0.000 -20.521) 20.521 8.312 ( 0.000 0.000 -18.451) 18.451 8.476 ( 0.000 0.000 -12.866) 12.866 8.625 ( 0.000 0.000 -1.315) 1.315 8.648 ( 0.000 0.000 -4.524) 4.524 ======================= Grid point 71 (26/48) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 0.896 0.000 14.436) 14.464 0.808 ( 7.044 0.000 13.807) 15.500 1.178 ( 3.685 0.000 -1.691) 4.054 1.238 ( -2.286 0.000 3.140) 3.884 1.307 ( 3.040 0.000 4.183) 5.171 1.337 ( -4.776 0.000 -6.395) 7.982 1.353 ( 1.082 0.000 9.261) 9.324 1.431 ( 6.429 0.000 13.480) 14.935 1.490 ( 4.660 0.000 6.307) 7.842 1.492 ( 3.936 0.000 -8.554) 9.416 1.531 ( 0.511 0.000 -7.663) 7.679 1.652 ( 3.610 0.000 3.049) 4.725 1.661 ( 2.948 0.000 -0.720) 3.034 1.696 ( -1.609 0.000 3.108) 3.500 1.765 ( -5.541 0.000 -7.679) 9.470 1.858 ( 1.044 0.000 -0.842) 1.341 1.956 ( -1.933 0.000 1.796) 2.638 2.022 ( -0.157 0.000 3.195) 3.199 2.141 ( 3.424 0.000 -7.062) 7.848 2.195 ( 0.322 0.000 6.812) 6.820 2.307 ( 5.356 0.000 8.394) 9.957 2.422 ( -3.285 0.000 -10.280) 10.792 2.596 ( 2.314 0.000 -10.658) 10.906 2.630 ( -4.420 0.000 7.360) 8.585 2.733 ( -6.460 0.000 -8.081) 10.346 2.830 ( -0.813 0.000 -5.076) 5.141 2.882 ( 1.781 0.000 5.349) 5.637 2.938 ( 2.586 0.000 -4.953) 5.587 2.981 ( 3.729 0.000 -0.317) 3.743 3.083 ( 2.100 0.000 -2.814) 3.512 3.128 ( 0.443 0.000 -1.843) 1.895 3.198 ( 1.660 0.000 -3.584) 3.950 3.436 ( -3.015 0.000 2.396) 3.851 3.616 ( 4.196 0.000 12.554) 13.237 3.758 ( -4.291 0.000 -6.999) 8.210 4.200 ( 6.520 0.000 10.322) 12.208 4.304 ( -2.076 0.000 -8.127) 8.388 4.365 ( 6.308 0.000 6.215) 8.855 4.445 ( 5.838 0.000 1.663) 6.070 4.532 ( 4.998 0.000 -3.167) 5.917 4.661 ( 1.213 0.000 10.983) 11.049 4.712 ( 2.349 0.000 0.899) 2.515 4.774 ( 4.580 0.000 -5.307) 7.010 5.405 ( -0.347 0.000 8.583) 8.590 5.425 ( -2.023 0.000 -8.854) 9.082 5.480 ( 2.405 0.000 8.612) 8.941 5.614 ( 1.328 0.000 4.170) 4.376 5.762 ( -4.621 0.000 14.153) 14.888 5.863 ( -0.418 0.000 -1.821) 1.868 5.928 ( 2.622 0.000 7.228) 7.689 6.125 ( -17.929 0.000 19.262) 26.315 6.216 ( -3.543 0.000 23.834) 24.095 7.191 ( 28.113 0.000 28.108) 39.754 7.479 ( 14.534 0.000 12.242) 19.003 7.723 ( -27.787 0.000 -26.075) 38.106 7.790 ( -18.513 0.000 -16.135) 24.558 8.516 ( 9.426 0.000 -10.673) 14.239 8.581 ( -0.364 0.000 -3.250) 3.270 8.627 ( 2.399 0.000 -0.558) 2.463 8.674 ( 5.337 0.000 -7.904) 9.537 ======================= Grid point 72 (27/48) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 3.450 0.000 7.623) 8.368 0.970 ( 9.430 0.000 7.120) 11.816 1.127 ( -5.700 0.000 -2.742) 6.325 1.189 ( -3.877 0.000 1.479) 4.149 1.301 ( -0.002 0.000 0.422) 0.422 1.366 ( 2.236 0.000 6.656) 7.022 1.377 ( 1.176 0.000 10.647) 10.712 1.441 ( -4.992 0.000 -4.783) 6.914 1.472 ( -5.381 0.000 -8.142) 9.759 1.590 ( 3.625 0.000 -1.419) 3.893 1.674 ( 2.756 0.000 5.085) 5.784 1.690 ( 7.410 0.000 4.082) 8.460 1.718 ( 4.894 0.000 1.152) 5.028 1.756 ( 8.588 0.000 -8.714) 12.234 1.844 ( 9.698 0.000 15.370) 18.174 1.876 ( 0.888 0.000 1.632) 1.858 1.920 ( 1.418 0.000 0.530) 1.514 2.034 ( 1.999 0.000 2.546) 3.237 2.141 ( -2.740 0.000 0.669) 2.821 2.227 ( 3.158 0.000 1.669) 3.571 2.365 ( -2.044 0.000 -9.275) 9.498 2.439 ( 6.416 0.000 7.034) 9.521 2.576 ( -8.904 0.000 -8.055) 12.007 2.593 ( -2.450 0.000 -10.652) 10.930 2.639 ( 4.800 0.000 4.531) 6.601 2.795 ( -2.408 0.000 -3.167) 3.979 2.885 ( -6.400 0.000 -6.359) 9.022 2.937 ( 3.823 0.000 3.206) 4.989 3.064 ( 3.032 0.000 4.720) 5.610 3.124 ( -1.052 0.000 -1.732) 2.026 3.151 ( 3.582 0.000 -4.665) 5.881 3.218 ( 0.253 0.000 1.159) 1.186 3.372 ( -3.066 0.000 -1.664) 3.488 3.628 ( -8.683 0.000 -9.449) 12.833 3.745 ( 8.913 0.000 7.851) 11.878 4.199 ( -5.581 0.000 -3.824) 6.765 4.391 ( 9.570 0.000 5.459) 11.018 4.508 ( 8.293 0.000 1.529) 8.433 4.568 ( 6.330 0.000 1.534) 6.513 4.634 ( 4.780 0.000 -1.701) 5.074 4.682 ( 0.283 0.000 2.221) 2.238 4.789 ( 6.285 0.000 6.498) 9.040 4.834 ( 0.809 0.000 -6.843) 6.890 5.359 ( -6.797 0.000 -8.583) 10.948 5.427 ( 3.009 0.000 4.553) 5.458 5.530 ( 2.483 0.000 6.832) 7.269 5.591 ( -1.373 0.000 4.011) 4.239 5.710 ( 0.016 0.000 9.039) 9.039 5.829 ( -3.758 0.000 -0.720) 3.827 5.945 ( -1.162 0.000 3.522) 3.709 5.988 ( 4.109 0.000 0.079) 4.110 6.243 ( 6.526 0.000 11.161) 12.928 7.142 ( -31.013 0.000 -31.361) 44.106 7.242 ( -25.819 0.000 -26.438) 36.953 7.724 ( 25.910 0.000 25.693) 36.490 7.958 ( 21.698 0.000 22.169) 31.021 8.545 ( -2.268 0.000 -0.311) 2.289 8.592 ( -1.441 0.000 -1.185) 1.865 8.629 ( -0.411 0.000 -0.489) 0.639 8.771 ( 1.805 0.000 0.978) 2.053 ======================= Grid point 73 (28/48) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 8.926 0.000 -1.554) 9.060 1.029 ( -5.943 0.000 -4.870) 7.684 1.130 ( -0.719 0.000 2.447) 2.550 1.144 ( 8.927 0.000 0.740) 8.958 1.201 ( -7.810 0.000 1.078) 7.884 1.301 ( -7.574 0.000 -3.878) 8.509 1.398 ( 0.935 0.000 11.015) 11.054 1.406 ( 0.151 0.000 10.820) 10.821 1.469 ( 4.751 0.000 -2.313) 5.285 1.574 ( -4.900 0.000 0.021) 4.900 1.709 ( 2.883 0.000 6.531) 7.139 1.766 ( -1.954 0.000 4.728) 5.116 1.795 ( 3.438 0.000 3.747) 5.085 1.842 ( -1.510 0.000 4.194) 4.457 1.914 ( 7.386 0.000 -6.281) 9.696 1.969 ( 8.867 0.000 2.302) 9.161 2.032 ( -4.319 0.000 -0.477) 4.345 2.073 ( -0.332 0.000 1.914) 1.943 2.220 ( 12.943 0.000 4.637) 13.748 2.315 ( 5.500 0.000 -0.727) 5.547 2.340 ( 0.957 0.000 -6.800) 6.867 2.428 ( -6.574 0.000 -3.507) 7.451 2.434 ( -3.069 0.000 -4.708) 5.620 2.622 ( -11.983 0.000 2.800) 12.306 2.633 ( 6.377 0.000 -1.621) 6.580 2.737 ( -4.212 0.000 -2.514) 4.905 2.862 ( 8.570 0.000 -0.646) 8.594 3.015 ( 4.196 0.000 0.643) 4.245 3.038 ( -7.245 0.000 -0.380) 7.255 3.085 ( -3.082 0.000 -1.188) 3.303 3.187 ( 1.955 0.000 4.499) 4.906 3.220 ( -0.685 0.000 3.743) 3.805 3.367 ( 3.183 0.000 -9.983) 10.478 3.471 ( -7.357 0.000 -11.708) 13.828 3.919 ( 8.985 0.000 3.130) 9.514 4.073 ( -7.496 0.000 -1.713) 7.689 4.559 ( 7.457 0.000 5.978) 9.557 4.640 ( 4.405 0.000 0.644) 4.452 4.657 ( -3.112 0.000 2.878) 4.239 4.663 ( 2.620 0.000 0.682) 2.708 4.702 ( 4.214 0.000 -2.741) 5.028 4.798 ( -4.209 0.000 -5.390) 6.839 4.948 ( 10.452 0.000 1.266) 10.529 5.166 ( -12.063 0.000 -3.759) 12.635 5.502 ( 3.936 0.000 4.190) 5.748 5.549 ( -0.814 0.000 6.358) 6.410 5.642 ( 5.523 0.000 -2.058) 5.894 5.748 ( -5.088 0.000 -1.330) 5.259 5.774 ( 6.154 0.000 0.373) 6.166 5.888 ( -4.866 0.000 0.215) 4.871 6.183 ( 15.955 0.000 -15.943) 22.555 6.438 ( 14.000 0.000 -4.316) 14.651 6.587 ( -26.598 0.000 -28.210) 38.771 6.778 ( -22.185 0.000 -19.537) 29.562 8.163 ( 20.200 0.000 18.020) 27.069 8.321 ( 15.051 0.000 14.778) 21.093 8.466 ( -11.730 0.000 8.577) 14.531 8.491 ( -4.286 0.000 2.780) 5.108 8.641 ( 2.502 0.000 3.448) 4.261 8.730 ( -5.327 0.000 7.873) 9.506 ======================= Grid point 77 (29/48) ======================= q-point: ( 0.00 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 0.000 1.920 10.488) 10.663 0.772 ( 0.000 6.375 11.828) 13.436 1.118 ( 0.000 -0.852 -0.378) 0.933 1.234 ( 0.000 -1.980 4.091) 4.545 1.278 ( 0.000 -6.950 -6.429) 9.467 1.289 ( 0.000 -5.269 0.392) 5.284 1.316 ( 0.000 -3.143 -0.507) 3.183 1.396 ( 0.000 -3.390 5.450) 6.418 1.411 ( 0.000 -4.700 -7.332) 8.709 1.497 ( 0.000 16.099 24.686) 29.471 1.572 ( 0.000 -5.628 -3.121) 6.435 1.587 ( 0.000 0.442 -3.609) 3.636 1.596 ( 0.000 -1.061 -0.102) 1.066 1.670 ( 0.000 -6.244 -3.909) 7.366 1.809 ( 0.000 8.608 3.332) 9.230 1.905 ( 0.000 -3.284 3.910) 5.106 2.023 ( 0.000 3.806 -1.736) 4.183 2.125 ( 0.000 7.281 -9.368) 11.865 2.146 ( 0.000 7.656 3.800) 8.547 2.250 ( 0.000 5.816 2.839) 6.472 2.269 ( 0.000 1.395 9.439) 9.541 2.531 ( 0.000 3.440 -8.849) 9.494 2.591 ( 0.000 1.593 -6.048) 6.254 2.651 ( 0.000 -13.598 6.020) 14.871 2.701 ( 0.000 -0.859 0.223) 0.888 2.768 ( 0.000 -2.261 -8.366) 8.666 2.874 ( 0.000 -3.291 -0.361) 3.310 2.898 ( 0.000 -0.371 3.515) 3.534 2.908 ( 0.000 -1.083 -4.589) 4.715 2.954 ( 0.000 -1.586 -12.431) 12.531 3.161 ( 0.000 -1.695 -4.792) 5.083 3.187 ( 0.000 -1.081 -3.374) 3.543 3.517 ( 0.000 4.708 4.488) 6.504 3.604 ( 0.000 1.747 13.013) 13.129 3.876 ( 0.000 8.205 -5.073) 9.646 4.229 ( 0.000 6.356 1.798) 6.605 4.309 ( 0.000 1.064 8.328) 8.396 4.330 ( 0.000 1.993 -1.763) 2.661 4.383 ( 0.000 -0.140 1.905) 1.910 4.483 ( 0.000 0.297 -3.952) 3.963 4.656 ( 0.000 -1.910 8.557) 8.768 4.679 ( 0.000 -1.031 -1.766) 2.045 4.727 ( 0.000 5.464 2.766) 6.125 5.378 ( 0.000 -6.539 -2.735) 7.088 5.408 ( 0.000 2.025 9.756) 9.964 5.502 ( 0.000 2.705 2.403) 3.619 5.633 ( 0.000 0.290 9.653) 9.657 5.776 ( 0.000 -5.419 8.633) 10.193 6.118 ( 0.000 25.691 10.705) 27.832 6.189 ( 0.000 25.441 6.195) 26.185 6.309 ( 0.000 4.884 25.844) 26.302 6.466 ( 0.000 3.582 25.197) 25.451 6.777 ( 0.000 0.200 27.876) 27.877 7.185 ( 0.000 -7.111 17.790) 19.158 8.038 ( 0.000 -2.660 -17.845) 18.042 8.097 ( 0.000 -0.841 -20.382) 20.399 8.353 ( 0.000 2.280 -18.793) 18.931 8.409 ( 0.000 -14.812 -2.357) 14.999 8.412 ( 0.000 -20.385 -1.707) 20.456 8.504 ( 0.000 -6.974 -15.342) 16.853 ======================= Grid point 78 (30/48) ======================= q-point: ( 0.14 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 5.150 5.094 7.902) 10.720 0.842 ( 5.433 4.772 12.816) 14.715 1.164 ( 2.164 -1.168 -0.742) 2.569 1.206 ( -2.626 -3.369 2.399) 4.899 1.231 ( -2.009 -6.830 -4.726) 8.545 1.309 ( 1.922 -1.457 2.965) 3.822 1.343 ( 1.586 -3.234 7.350) 8.185 1.393 ( 1.168 -4.797 -7.045) 8.603 1.480 ( 4.064 -4.662 -5.795) 8.475 1.519 ( 1.857 1.695 6.727) 7.181 1.550 ( 3.372 3.106 4.786) 6.627 1.614 ( -0.543 0.786 1.315) 1.626 1.638 ( 1.259 -0.301 -0.211) 1.312 1.673 ( 4.273 -4.306 -1.787) 6.324 1.856 ( 4.787 10.179 8.026) 13.818 1.892 ( -1.130 -3.482 4.169) 5.548 1.910 ( -7.570 5.550 -4.366) 10.352 2.104 ( -2.250 4.105 3.879) 6.080 2.157 ( -0.455 -0.940 0.179) 1.059 2.255 ( 0.599 7.454 -3.809) 8.392 2.359 ( 7.147 5.366 7.773) 11.844 2.461 ( -1.947 3.161 -4.216) 5.618 2.624 ( -3.294 0.086 -2.532) 4.156 2.661 ( -0.391 -2.431 -5.189) 5.743 2.667 ( -3.533 -2.156 -5.327) 6.746 2.737 ( 2.874 -7.617 2.326) 8.467 2.873 ( 0.433 2.032 -4.971) 5.388 2.927 ( 0.538 -2.479 -1.852) 3.141 2.959 ( 1.383 -1.440 -1.613) 2.566 2.994 ( 6.107 -4.400 -3.911) 8.482 3.125 ( -2.181 -2.349 -5.511) 6.375 3.207 ( 0.940 -1.706 -2.577) 3.230 3.502 ( -1.256 6.166 3.708) 7.304 3.646 ( 4.059 2.178 10.907) 11.840 3.840 ( -4.363 7.873 -6.569) 11.143 4.269 ( 0.451 -2.258 -6.353) 6.758 4.301 ( 1.508 6.822 6.988) 9.881 4.380 ( 5.885 2.005 4.668) 7.775 4.442 ( 6.081 0.107 1.870) 6.363 4.535 ( 4.967 0.256 -2.792) 5.703 4.657 ( 0.687 -1.508 4.788) 5.066 4.712 ( 2.798 -0.731 4.176) 5.079 4.776 ( 4.256 3.984 -1.811) 6.104 5.364 ( -1.366 -4.552 -2.294) 5.278 5.413 ( 0.976 0.415 7.162) 7.241 5.541 ( 3.282 4.015 1.911) 5.527 5.631 ( -0.024 0.241 8.760) 8.764 5.794 ( 1.917 -4.491 5.975) 7.717 5.953 ( -12.382 10.516 15.353) 22.352 6.108 ( -15.603 -1.709 21.115) 26.310 6.210 ( -0.018 28.195 1.786) 28.252 6.359 ( 0.172 20.688 13.225) 24.555 7.186 ( 27.549 -0.387 27.803) 39.142 7.398 ( 15.105 -6.408 14.384) 21.820 7.740 ( -24.828 1.066 -24.235) 34.712 7.775 ( -19.108 -1.486 -16.564) 25.331 8.381 ( -1.683 -21.475 -0.780) 21.555 8.429 ( -0.013 -20.339 -1.204) 20.374 8.542 ( 9.023 1.521 -10.825) 14.174 8.642 ( 9.304 -1.593 -9.589) 13.455 ======================= Grid point 79 (31/48) ======================= q-point: ( 0.29 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 2.136 8.400 7.108) 11.209 0.975 ( 8.089 0.622 5.517) 9.811 1.102 ( -3.983 -2.257 -2.848) 5.392 1.170 ( -2.043 -1.819 1.986) 3.380 1.257 ( -1.154 -2.933 0.261) 3.163 1.307 ( -0.600 -6.858 -1.668) 7.084 1.371 ( 1.893 0.085 5.973) 6.267 1.409 ( 0.944 0.582 8.772) 8.842 1.558 ( 2.295 -4.393 -1.566) 5.198 1.581 ( 3.657 -6.916 0.156) 7.825 1.611 ( -3.255 7.528 -6.460) 10.440 1.632 ( 1.853 -2.354 -0.839) 3.111 1.695 ( 7.282 -0.867 0.552) 7.354 1.758 ( 3.230 -4.470 -0.549) 5.542 1.801 ( 1.210 2.797 -1.654) 3.468 1.880 ( 1.143 -4.508 5.326) 7.071 1.993 ( 6.076 8.819 9.791) 14.511 2.115 ( 5.758 6.371 4.279) 9.594 2.135 ( -0.344 -5.642 0.152) 5.655 2.240 ( -2.503 8.098 -3.258) 9.080 2.460 ( 1.165 6.171 -2.399) 6.723 2.494 ( 4.210 4.716 5.521) 8.394 2.537 ( -5.121 -3.295 -5.631) 8.294 2.572 ( -1.409 -1.167 -4.417) 4.781 2.705 ( 1.895 5.934 -3.479) 7.135 2.787 ( 2.806 -8.094 2.189) 8.842 2.861 ( -1.474 0.596 -5.186) 5.424 2.883 ( -4.563 1.816 -2.282) 5.416 3.006 ( 0.615 -6.841 2.513) 7.314 3.072 ( 2.660 -3.194 -0.895) 4.252 3.128 ( 2.582 -2.942 -6.523) 7.607 3.204 ( -1.086 -3.093 0.696) 3.351 3.478 ( -1.042 8.947 0.038) 9.008 3.709 ( -6.818 7.796 -6.886) 12.437 3.759 ( 5.767 0.923 5.599) 8.090 4.180 ( -6.615 -3.144 -5.720) 9.292 4.429 ( 8.275 4.091 6.595) 11.345 4.514 ( 7.647 0.675 1.242) 7.776 4.575 ( 6.882 1.010 0.356) 6.964 4.635 ( 4.677 0.032 -0.679) 4.726 4.676 ( 1.138 -0.675 1.821) 2.251 4.784 ( 4.724 -1.482 3.139) 5.863 4.840 ( 2.100 3.243 -1.631) 4.194 5.316 ( -5.490 -5.230 -5.304) 9.253 5.441 ( 2.517 1.917 5.491) 6.337 5.585 ( -0.109 4.562 6.403) 7.863 5.656 ( 4.738 2.599 1.146) 5.524 5.774 ( -4.334 4.776 9.103) 11.156 5.831 ( 0.443 -0.805 0.552) 1.072 5.972 ( 3.013 -2.705 4.089) 5.754 6.190 ( -2.503 26.738 -0.016) 26.855 6.401 ( 4.098 21.191 6.115) 22.433 7.131 ( -29.945 -1.253 -30.166) 42.523 7.220 ( -24.897 -1.423 -25.692) 35.805 7.744 ( 25.153 1.620 25.095) 35.568 7.921 ( 21.653 -3.558 22.077) 31.127 8.350 ( -1.512 -20.763 0.142) 20.818 8.423 ( 0.033 -20.558 0.093) 20.558 8.618 ( -1.218 1.978 -1.286) 2.655 8.746 ( 1.074 -1.975 0.685) 2.350 ======================= Grid point 80 (32/48) ======================= q-point: ( 0.43 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 6.117 4.223 0.899) 7.487 1.021 ( -2.663 -0.121 -1.761) 3.195 1.076 ( -0.625 -1.530 1.799) 2.443 1.136 ( -5.863 -3.144 1.111) 6.745 1.229 ( 7.444 2.457 1.248) 7.938 1.329 ( -0.385 -2.478 1.562) 2.954 1.393 ( 0.835 -2.787 7.498) 8.042 1.433 ( -1.666 1.474 7.653) 7.970 1.491 ( -1.891 3.866 -2.396) 4.926 1.552 ( -4.052 0.193 -3.529) 5.376 1.606 ( 0.220 -5.361 4.990) 7.327 1.631 ( -1.420 -4.205 3.757) 5.815 1.789 ( 4.958 -5.234 -0.056) 7.210 1.836 ( 0.654 -4.441 2.690) 5.233 1.898 ( 6.739 -0.411 1.293) 6.874 1.996 ( 8.938 0.535 -4.924) 10.219 2.003 ( -3.208 0.360 0.083) 3.229 2.134 ( -3.404 1.235 -4.040) 5.425 2.207 ( 3.566 -1.599 -2.501) 4.640 2.338 ( 11.746 4.651 6.661) 14.282 2.361 ( -7.181 1.822 -0.690) 7.440 2.479 ( -0.988 4.724 -2.863) 5.612 2.532 ( 0.646 8.787 -0.953) 8.862 2.606 ( -3.827 0.216 2.819) 4.758 2.703 ( 1.104 5.174 -2.151) 5.711 2.769 ( -3.844 2.364 -1.876) 4.887 2.875 ( 4.610 1.783 -1.514) 5.169 2.886 ( 3.584 -8.495 1.760) 9.386 2.975 ( -2.043 -7.491 -1.365) 7.883 3.046 ( -6.223 -1.117 -1.518) 6.502 3.179 ( 2.827 -3.255 2.502) 4.985 3.205 ( 0.322 -3.383 0.422) 3.424 3.482 ( 2.086 10.053 -5.462) 11.630 3.566 ( -6.646 9.265 -8.880) 14.452 3.899 ( 7.832 -2.347 2.430) 8.529 4.044 ( -7.565 -3.398 -2.247) 8.592 4.567 ( 5.723 0.973 4.491) 7.340 4.628 ( 0.815 -0.601 0.900) 1.355 4.646 ( 3.028 -0.656 0.894) 3.225 4.684 ( 0.380 0.242 1.374) 1.446 4.729 ( 4.535 3.250 -0.738) 5.627 4.804 ( -2.794 2.050 -3.738) 5.097 4.944 ( 9.482 -0.876 1.599) 9.655 5.146 ( -11.089 -3.036 -2.740) 11.819 5.516 ( 4.568 2.356 4.064) 6.553 5.575 ( -1.276 2.933 6.668) 7.395 5.744 ( -0.073 2.165 3.401) 4.032 5.746 ( 1.182 -0.955 0.011) 1.519 5.895 ( 9.674 12.387 -8.635) 17.933 6.093 ( -8.371 22.019 -6.309) 24.387 6.173 ( 16.618 -1.283 -14.549) 22.124 6.513 ( 5.557 11.710 -5.115) 13.934 6.592 ( -22.953 1.064 -24.689) 33.727 6.783 ( -19.390 2.632 -17.629) 26.338 8.174 ( 18.886 -0.887 17.506) 25.767 8.247 ( 9.874 -10.054 9.310) 16.890 8.326 ( -0.907 -17.498 2.088) 17.645 8.460 ( -0.483 -6.395 9.551) 11.504 8.519 ( -2.529 -3.987 7.894) 9.198 8.676 ( -8.149 -3.902 9.649) 13.219 ======================= Grid point 84 (33/48) ======================= q-point: ( 0.00 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 0.000 11.317 -0.435) 11.326 0.920 ( 0.000 8.755 6.081) 10.659 1.068 ( 0.000 -5.512 1.255) 5.653 1.085 ( 0.000 -11.824 -8.092) 14.328 1.187 ( 0.000 -3.105 1.142) 3.308 1.202 ( 0.000 -2.707 4.146) 4.951 1.272 ( 0.000 -0.740 -1.510) 1.682 1.319 ( 0.000 -4.322 -5.471) 6.972 1.364 ( 0.000 1.290 -1.775) 2.194 1.436 ( 0.000 -6.480 -0.758) 6.524 1.567 ( 0.000 0.341 -2.469) 2.493 1.591 ( 0.000 -1.898 -1.133) 2.210 1.658 ( 0.000 4.832 9.241) 10.428 1.735 ( 0.000 -0.593 14.380) 14.392 1.956 ( 0.000 6.277 4.921) 7.976 1.957 ( 0.000 15.352 7.633) 17.145 2.037 ( 0.000 -1.524 4.547) 4.795 2.281 ( 0.000 3.892 -4.833) 6.205 2.293 ( 0.000 1.035 4.761) 4.872 2.293 ( 0.000 -0.256 5.672) 5.678 2.343 ( 0.000 3.466 0.637) 3.524 2.346 ( 0.000 -7.171 3.030) 7.785 2.561 ( 0.000 -2.359 -4.335) 4.935 2.567 ( 0.000 -5.254 1.211) 5.391 2.637 ( 0.000 -1.410 -2.087) 2.519 2.704 ( 0.000 -4.516 -7.179) 8.481 2.839 ( 0.000 3.145 -9.569) 10.073 2.906 ( 0.000 -3.251 -11.049) 11.517 2.944 ( 0.000 5.362 -3.744) 6.540 2.988 ( 0.000 3.418 -4.606) 5.736 3.112 ( 0.000 -4.773 -3.426) 5.875 3.114 ( 0.000 -3.096 -4.037) 5.087 3.596 ( 0.000 3.029 7.221) 7.830 3.624 ( 0.000 -0.044 10.076) 10.076 4.051 ( 0.000 9.375 -5.472) 10.855 4.201 ( 0.000 -6.102 -6.445) 8.875 4.338 ( 0.000 1.871 5.371) 5.688 4.369 ( 0.000 -1.132 2.731) 2.956 4.445 ( 0.000 4.869 2.700) 5.568 4.486 ( 0.000 -0.328 -1.839) 1.868 4.631 ( 0.000 0.015 5.893) 5.893 4.652 ( 0.000 -1.667 2.902) 3.347 4.928 ( 0.000 14.436 -3.003) 14.745 5.196 ( 0.000 -12.699 -6.096) 14.086 5.495 ( 0.000 6.518 9.766) 11.742 5.548 ( 0.000 2.132 7.403) 7.704 5.610 ( 0.000 -1.989 10.315) 10.505 5.652 ( 0.000 -7.291 10.388) 12.691 6.319 ( 0.000 1.878 28.952) 29.013 6.342 ( 0.000 0.349 27.513) 27.515 6.731 ( 0.000 11.795 23.184) 26.012 6.775 ( 0.000 2.840 27.721) 27.866 6.917 ( 0.000 38.918 1.794) 38.959 7.213 ( 0.000 16.214 3.329) 16.552 7.768 ( 0.000 -30.425 0.788) 30.435 7.903 ( 0.000 -32.298 -1.000) 32.314 8.086 ( 0.000 -1.030 -19.725) 19.752 8.095 ( 0.000 -3.529 -18.515) 18.848 8.410 ( 0.000 2.432 -17.923) 18.087 8.451 ( 0.000 -2.026 -17.271) 17.389 ======================= Grid point 85 (34/48) ======================= q-point: ( 0.14 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 4.449 7.612 0.099) 8.818 0.994 ( 4.739 10.325 6.314) 12.997 1.058 ( -0.523 -8.740 -4.715) 9.944 1.156 ( 4.203 0.054 -0.008) 4.204 1.189 ( 0.727 -2.781 1.395) 3.195 1.205 ( 1.067 -8.766 4.610) 9.961 1.260 ( 0.297 0.794 -0.507) 0.988 1.354 ( 1.894 -3.792 0.386) 4.256 1.399 ( 3.654 -2.286 -5.102) 6.679 1.430 ( -0.148 -4.868 -1.800) 5.193 1.576 ( 1.383 -0.114 -2.160) 2.567 1.580 ( 1.085 -1.034 -2.786) 3.163 1.667 ( 0.505 4.599 8.500) 9.678 1.757 ( 2.002 -2.147 12.607) 12.945 1.862 ( -3.964 7.043 1.793) 8.279 1.974 ( -4.730 -1.431 -0.772) 5.001 2.108 ( 8.694 14.867 10.314) 20.075 2.142 ( -8.964 1.300 0.199) 9.060 2.157 ( -5.600 0.646 2.067) 6.004 2.361 ( 4.067 -0.317 0.129) 4.082 2.419 ( 3.086 -9.226 4.973) 10.926 2.476 ( 4.515 0.492 -1.588) 4.812 2.533 ( 2.539 2.138 1.613) 3.690 2.573 ( -2.196 2.433 -3.667) 4.918 2.659 ( -4.626 -0.589 -6.948) 8.368 2.704 ( 8.405 -6.066 3.880) 11.068 2.873 ( 1.473 0.270 -7.008) 7.166 2.889 ( -1.461 -0.749 -7.457) 7.636 2.958 ( 2.353 2.069 -6.628) 7.332 3.005 ( 0.402 3.336 -3.959) 5.193 3.063 ( -2.863 -2.833 -4.964) 6.392 3.130 ( 0.021 -5.607 -3.009) 6.363 3.611 ( 1.420 4.572 5.827) 7.541 3.662 ( 3.325 -0.823 8.324) 9.001 4.013 ( -4.323 9.550 -6.540) 12.356 4.173 ( -3.529 -7.104 -7.278) 10.765 4.383 ( 4.848 2.034 5.544) 7.640 4.408 ( 4.580 -0.575 3.691) 5.910 4.499 ( 5.183 4.240 1.307) 6.823 4.535 ( 4.576 -0.450 -1.356) 4.793 4.641 ( 1.333 0.752 4.342) 4.604 4.677 ( 2.483 -2.378 3.515) 4.916 4.948 ( 1.654 12.812 -3.141) 13.295 5.194 ( -0.368 -12.119 -5.797) 13.439 5.492 ( 0.312 6.281 9.714) 11.572 5.596 ( 2.164 -1.957 8.264) 8.764 5.616 ( 3.059 1.679 6.475) 7.355 5.691 ( 4.245 -5.368 6.452) 9.406 6.040 ( -17.441 1.682 21.660) 27.860 6.070 ( -16.623 -1.913 21.989) 27.632 6.888 ( 0.345 38.136 0.489) 38.141 6.940 ( 7.531 32.737 9.915) 35.024 7.171 ( 25.394 -2.301 26.579) 36.832 7.324 ( 10.576 0.490 8.623) 13.655 7.679 ( -11.751 -12.918 -6.156) 18.516 7.771 ( -20.363 1.137 -20.791) 29.124 7.876 ( -6.810 -26.040 -5.917) 27.559 7.920 ( -3.372 -26.351 -5.248) 27.079 8.578 ( 9.201 1.900 -10.491) 14.083 8.612 ( 9.399 -1.678 -9.912) 13.762 ======================= Grid point 86 (35/48) ======================= q-point: ( 0.29 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 2.542 1.185 5.195) 5.904 0.995 ( -1.483 2.380 0.021) 2.804 1.085 ( 3.532 3.049 3.692) 5.950 1.179 ( -0.789 -4.964 2.846) 5.776 1.184 ( -2.161 5.594 -0.261) 6.003 1.237 ( 2.221 0.787 0.157) 2.361 1.328 ( 0.634 -6.792 2.387) 7.227 1.355 ( -0.856 -9.440 2.801) 9.884 1.447 ( 4.219 1.507 -0.879) 4.566 1.500 ( 6.992 -3.469 -2.532) 8.206 1.634 ( 3.885 0.979 -1.604) 4.315 1.647 ( 2.064 -0.482 -0.972) 2.331 1.696 ( 4.977 1.168 3.626) 6.268 1.765 ( -1.777 -4.846 6.090) 7.983 1.829 ( -0.737 8.017 -3.533) 8.792 1.900 ( -0.775 3.722 -3.711) 5.313 2.019 ( -2.770 -3.521 1.203) 4.639 2.053 ( -4.455 -3.504 -0.649) 5.705 2.299 ( 8.960 11.753 9.609) 17.628 2.378 ( -2.368 5.315 -4.710) 7.486 2.467 ( -0.058 -3.133 -1.287) 3.387 2.519 ( 4.329 -1.392 5.615) 7.226 2.550 ( -4.578 -0.224 -5.141) 6.887 2.572 ( 5.097 -8.573 -0.559) 9.989 2.657 ( 4.864 9.641 6.821) 12.772 2.837 ( -2.823 4.751 -5.934) 8.109 2.851 ( 2.076 -9.060 5.994) 11.060 2.894 ( 2.866 2.049 -4.184) 5.470 2.975 ( -3.644 4.460 -2.680) 6.353 2.993 ( 1.935 -1.409 -5.170) 5.698 3.062 ( 2.221 -3.850 -7.524) 8.738 3.109 ( -2.197 -6.441 -0.913) 6.866 3.637 ( 1.285 7.167 2.267) 7.626 3.733 ( 4.149 -3.048 4.907) 7.112 3.897 ( -7.375 10.208 -6.846) 14.334 4.072 ( -6.734 -7.974 -6.224) 12.152 4.497 ( 6.351 2.384 4.442) 8.109 4.521 ( 6.487 -0.317 2.328) 6.899 4.605 ( 4.554 1.333 -0.540) 4.776 4.624 ( 3.863 -1.007 0.690) 4.052 4.691 ( 4.856 2.827 2.019) 5.970 4.747 ( 5.128 -2.482 2.185) 6.102 4.965 ( -0.439 9.548 -1.664) 9.702 5.162 ( -3.722 -10.335 -4.001) 11.691 5.516 ( 2.552 5.499 5.934) 8.483 5.614 ( 1.380 -3.573 6.625) 7.653 5.707 ( 2.273 5.150 4.510) 7.213 5.801 ( -1.087 -2.989 8.870) 9.423 5.827 ( 3.478 1.956 0.718) 4.055 5.890 ( 1.318 -4.520 4.498) 6.511 6.806 ( -10.397 30.972 -9.559) 34.041 7.005 ( -1.749 33.400 -1.251) 33.470 7.092 ( -23.990 1.127 -23.763) 33.786 7.263 ( -17.476 10.608 -18.327) 27.456 7.681 ( 13.321 -19.109 15.994) 28.256 7.779 ( 2.052 -27.432 2.565) 27.628 7.886 ( 16.031 -7.466 16.343) 24.079 7.978 ( 12.666 -16.724 11.428) 23.890 8.662 ( -0.724 2.444 -0.667) 2.635 8.706 ( 0.101 -2.259 0.091) 2.263 ======================= Grid point 87 (36/48) ======================= q-point: ( 0.43 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 3.010 3.495 2.932) 5.466 1.032 ( 3.777 0.482 6.164) 7.245 1.091 ( -5.117 2.576 2.392) 6.208 1.119 ( -3.938 1.227 4.052) 5.782 1.207 ( 4.144 -0.384 0.168) 4.165 1.256 ( -0.383 -3.595 0.415) 3.639 1.286 ( -0.846 -6.784 2.294) 7.211 1.328 ( -2.866 -8.827 3.976) 10.096 1.557 ( 6.645 5.995 -0.069) 8.950 1.614 ( 2.311 3.508 3.471) 5.450 1.657 ( 0.102 2.936 0.019) 2.938 1.688 ( 1.920 0.631 -0.107) 2.023 1.716 ( -4.137 5.225 -4.221) 7.889 1.747 ( -1.793 -1.736 2.659) 3.646 1.809 ( 4.493 -7.224 -4.907) 9.821 1.913 ( -5.623 -8.448 -8.465) 13.215 2.048 ( 9.658 3.056 -0.577) 10.147 2.105 ( 9.261 -2.979 0.183) 9.730 2.243 ( -9.144 4.016 -3.350) 10.534 2.314 ( -10.004 -3.023 -1.873) 10.618 2.496 ( 7.070 7.907 4.840) 11.659 2.591 ( 5.713 2.193 0.299) 6.127 2.633 ( -3.120 2.899 2.304) 4.842 2.659 ( 4.513 4.730 4.121) 7.728 2.702 ( 5.365 -5.342 -0.166) 7.573 2.782 ( 0.245 -3.585 1.536) 3.908 2.841 ( -2.310 3.163 1.859) 4.336 2.863 ( -7.410 0.850 -1.630) 7.635 2.960 ( 2.852 5.221 -2.545) 6.470 3.022 ( -3.420 -0.043 -2.803) 4.422 3.073 ( 3.112 -6.829 0.008) 7.505 3.104 ( 0.266 -6.624 -2.245) 7.000 3.673 ( 3.070 9.463 -2.063) 10.160 3.762 ( -6.354 10.554 -5.603) 13.533 3.821 ( 5.376 -6.098 0.554) 8.149 3.938 ( -7.002 -7.820 -3.569) 11.087 4.595 ( 3.771 1.829 2.616) 4.941 4.623 ( 3.607 -0.771 1.147) 3.862 4.637 ( -0.118 0.480 1.042) 1.153 4.663 ( 0.036 -1.745 1.109) 2.068 4.811 ( 6.344 4.597 -0.006) 7.834 4.868 ( 5.668 0.962 -0.818) 5.807 4.931 ( -1.237 2.707 0.637) 3.043 5.048 ( -7.879 -6.829 -1.424) 10.523 5.587 ( 4.384 4.801 3.552) 7.409 5.643 ( -0.025 2.798 6.296) 6.889 5.696 ( 0.054 -2.734 3.223) 4.227 5.732 ( -2.780 -2.651 6.377) 7.445 6.056 ( 17.587 4.395 -15.997) 24.177 6.119 ( 18.639 -3.194 -15.756) 24.614 6.458 ( -23.247 9.815 -23.290) 34.339 6.553 ( -26.671 -2.857 -26.663) 37.821 7.038 ( 1.094 37.958 0.579) 37.978 7.077 ( -3.903 32.113 -3.207) 32.508 7.766 ( 0.519 -35.700 1.765) 35.747 7.772 ( -0.488 -35.766 0.445) 35.772 8.257 ( 19.267 3.218 17.552) 26.262 8.330 ( 18.712 -4.616 17.863) 26.278 8.550 ( -10.993 3.000 9.122) 14.597 8.610 ( -10.260 -3.335 9.869) 14.622 ======================= Grid point 105 (37/48) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 0.000 0.000 8.368) 8.368 1.040 ( 0.000 0.000 -4.301) 4.301 1.041 ( 0.000 0.000 14.855) 14.855 1.259 ( 0.000 0.000 -4.688) 4.688 1.286 ( 0.000 0.000 -6.187) 6.187 1.307 ( 0.000 0.000 -11.398) 11.398 1.329 ( 0.000 0.000 0.085) 0.085 1.350 ( 0.000 0.000 -0.366) 0.366 1.371 ( 0.000 0.000 6.258) 6.258 1.501 ( 0.000 0.000 -6.753) 6.753 1.666 ( 0.000 0.000 3.580) 3.580 1.718 ( 0.000 0.000 8.352) 8.352 1.738 ( 0.000 0.000 8.030) 8.030 1.759 ( 0.000 0.000 -2.086) 2.086 1.788 ( 0.000 0.000 12.784) 12.784 1.808 ( 0.000 0.000 -2.711) 2.711 1.888 ( 0.000 0.000 -7.801) 7.801 2.045 ( 0.000 0.000 -6.156) 6.156 2.167 ( 0.000 0.000 17.924) 17.924 2.272 ( 0.000 0.000 -3.454) 3.454 2.345 ( 0.000 0.000 -5.637) 5.637 2.410 ( 0.000 0.000 12.459) 12.459 2.496 ( 0.000 0.000 8.438) 8.438 2.542 ( 0.000 0.000 -17.229) 17.229 2.669 ( 0.000 0.000 -15.085) 15.085 2.682 ( 0.000 0.000 -9.296) 9.296 2.888 ( 0.000 0.000 8.231) 8.231 2.951 ( 0.000 0.000 3.388) 3.388 2.978 ( 0.000 0.000 5.408) 5.408 3.036 ( 0.000 0.000 -2.288) 2.288 3.061 ( 0.000 0.000 -6.391) 6.391 3.067 ( 0.000 0.000 -3.756) 3.756 3.551 ( 0.000 0.000 5.705) 5.705 3.675 ( 0.000 0.000 -6.688) 6.688 3.860 ( 0.000 0.000 14.182) 14.182 4.113 ( 0.000 0.000 -11.513) 11.513 4.377 ( 0.000 0.000 11.187) 11.187 4.406 ( 0.000 0.000 0.616) 0.616 4.417 ( 0.000 0.000 -0.679) 0.679 4.492 ( 0.000 0.000 8.368) 8.368 4.573 ( 0.000 0.000 -8.385) 8.385 4.637 ( 0.000 0.000 -6.156) 6.156 4.969 ( 0.000 0.000 15.924) 15.924 5.240 ( 0.000 0.000 -12.361) 12.361 5.577 ( 0.000 0.000 5.447) 5.447 5.591 ( 0.000 0.000 4.018) 4.018 5.708 ( 0.000 0.000 6.148) 6.148 5.812 ( 0.000 0.000 -4.413) 4.413 6.010 ( 0.000 0.000 5.324) 5.324 6.030 ( 0.000 0.000 3.221) 3.221 6.906 ( 0.000 0.000 33.110) 33.110 7.025 ( 0.000 0.000 30.623) 30.623 7.304 ( 0.000 0.000 23.471) 23.471 7.448 ( 0.000 0.000 -14.905) 14.905 7.657 ( 0.000 0.000 -22.366) 22.366 7.782 ( 0.000 0.000 7.078) 7.078 7.890 ( 0.000 0.000 -24.906) 24.906 8.130 ( 0.000 0.000 -20.711) 20.711 8.611 ( 0.000 0.000 -0.172) 0.172 8.615 ( 0.000 0.000 -0.582) 0.582 ======================= Grid point 106 (38/48) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 0.439 0.000 9.477) 9.487 1.064 ( 2.250 0.000 12.835) 13.030 1.100 ( 2.947 0.000 -6.119) 6.791 1.225 ( -1.384 0.000 -1.486) 2.031 1.272 ( 0.075 0.000 -4.140) 4.140 1.297 ( -0.939 0.000 -11.155) 11.195 1.380 ( 0.285 0.000 4.133) 4.142 1.381 ( 5.359 0.000 3.245) 6.265 1.425 ( 6.461 0.000 -1.346) 6.600 1.522 ( 1.277 0.000 -8.699) 8.793 1.587 ( -1.849 0.000 3.739) 4.171 1.650 ( -4.774 0.000 -3.350) 5.832 1.735 ( 0.200 0.000 7.968) 7.970 1.800 ( 0.818 0.000 8.862) 8.900 1.826 ( 2.233 0.000 0.507) 2.290 1.853 ( 7.471 0.000 6.647) 10.000 1.963 ( 4.187 0.000 -5.293) 6.749 2.046 ( 0.555 0.000 -6.147) 6.172 2.209 ( 4.066 0.000 18.331) 18.776 2.256 ( -1.356 0.000 -0.700) 1.526 2.366 ( -4.095 0.000 10.304) 11.088 2.374 ( 1.762 0.000 -8.670) 8.847 2.516 ( 2.203 0.000 8.656) 8.932 2.547 ( -2.185 0.000 -11.539) 11.744 2.619 ( -1.903 0.000 -16.377) 16.487 2.693 ( 0.910 0.000 -8.683) 8.730 2.823 ( -2.885 0.000 7.276) 7.827 2.978 ( -0.892 0.000 -7.360) 7.414 2.988 ( 0.935 0.000 5.275) 5.357 3.073 ( 6.061 0.000 3.985) 7.254 3.075 ( 0.594 0.000 -3.718) 3.765 3.137 ( 4.768 0.000 -2.927) 5.594 3.507 ( -4.723 0.000 5.047) 6.912 3.624 ( -5.607 0.000 -6.850) 8.852 3.866 ( 1.049 0.000 13.198) 13.240 4.108 ( -0.872 0.000 -11.738) 11.770 4.412 ( 3.994 0.000 10.886) 11.595 4.455 ( 4.686 0.000 1.538) 4.932 4.476 ( 5.425 0.000 -0.466) 5.446 4.530 ( 3.988 0.000 6.051) 7.247 4.593 ( 2.014 0.000 -7.567) 7.831 4.662 ( 2.298 0.000 -6.564) 6.954 4.970 ( 0.080 0.000 14.602) 14.602 5.223 ( -1.742 0.000 -11.840) 11.968 5.566 ( -0.968 0.000 6.471) 6.543 5.603 ( 0.913 0.000 2.912) 3.052 5.714 ( 0.322 0.000 5.449) 5.459 5.807 ( -0.539 0.000 -4.058) 4.094 5.970 ( -4.063 0.000 6.662) 7.803 6.017 ( -1.660 0.000 1.436) 2.195 6.584 ( -28.157 0.000 27.643) 39.459 6.689 ( -15.681 0.000 25.926) 30.299 7.142 ( -30.170 0.000 -29.288) 42.048 7.201 ( -22.585 0.000 -26.568) 34.871 7.763 ( 23.519 0.000 26.190) 35.200 7.979 ( 19.364 0.000 21.076) 28.621 8.217 ( 18.015 0.000 -20.203) 27.068 8.362 ( 15.208 0.000 -17.577) 23.244 8.612 ( 0.881 0.000 -0.135) 0.892 8.618 ( 0.572 0.000 -0.578) 0.813 ======================= Grid point 107 (39/48) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -3.018 0.000 8.347) 8.876 1.051 ( -4.987 0.000 -5.368) 7.327 1.115 ( 2.900 0.000 7.926) 8.440 1.209 ( -3.075 0.000 1.485) 3.415 1.270 ( -1.948 0.000 -8.232) 8.460 1.295 ( -4.798 0.000 -7.415) 8.832 1.381 ( 5.036 0.000 7.225) 8.807 1.488 ( 4.834 0.000 4.827) 6.832 1.534 ( 3.714 0.000 1.064) 3.864 1.554 ( 5.430 0.000 -10.195) 11.550 1.631 ( 4.955 0.000 3.635) 6.146 1.695 ( 6.714 0.000 -2.574) 7.191 1.781 ( 5.388 0.000 5.241) 7.516 1.817 ( 1.613 0.000 5.499) 5.731 1.901 ( 5.442 0.000 4.793) 7.252 1.943 ( 0.263 0.000 2.466) 2.480 2.004 ( 0.921 0.000 -2.268) 2.448 2.077 ( 2.777 0.000 -4.139) 4.984 2.220 ( -2.491 0.000 0.013) 2.491 2.282 ( 0.349 0.000 10.740) 10.746 2.317 ( 2.261 0.000 9.551) 9.815 2.372 ( -2.474 0.000 -11.293) 11.561 2.447 ( -4.349 0.000 -3.696) 5.707 2.574 ( 3.634 0.000 6.980) 7.869 2.661 ( 3.739 0.000 -13.767) 14.265 2.702 ( -0.171 0.000 -6.145) 6.147 2.796 ( 0.051 0.000 8.224) 8.224 2.976 ( 1.082 0.000 -9.066) 9.131 3.009 ( 1.239 0.000 3.990) 4.178 3.079 ( -0.402 0.000 -3.081) 3.107 3.174 ( 4.139 0.000 3.015) 5.121 3.216 ( 3.316 0.000 -1.302) 3.562 3.380 ( -8.447 0.000 2.528) 8.817 3.468 ( -10.450 0.000 -6.693) 12.409 3.912 ( 3.712 0.000 9.078) 9.808 4.078 ( -2.033 0.000 -7.937) 8.193 4.524 ( 7.433 0.000 7.273) 10.400 4.554 ( 5.412 0.000 2.510) 5.966 4.585 ( 5.427 0.000 -0.463) 5.447 4.622 ( 4.792 0.000 1.822) 5.126 4.643 ( 3.095 0.000 -4.662) 5.596 4.705 ( 1.806 0.000 -6.030) 6.294 4.971 ( 0.088 0.000 10.522) 10.523 5.172 ( -3.866 0.000 -10.364) 11.061 5.539 ( -1.821 0.000 6.816) 7.055 5.617 ( 0.106 0.000 0.495) 0.506 5.692 ( -3.583 0.000 5.555) 6.611 5.782 ( -2.722 0.000 -3.703) 4.596 5.879 ( -4.504 0.000 6.798) 8.154 5.959 ( -4.665 0.000 -1.853) 5.019 6.149 ( -15.295 0.000 15.824) 22.007 6.475 ( -6.106 0.000 13.212) 14.555 6.569 ( -28.175 0.000 -27.114) 39.102 6.787 ( -18.998 0.000 -20.103) 27.659 8.165 ( 18.170 0.000 19.846) 26.908 8.324 ( 14.350 0.000 15.063) 20.804 8.468 ( 8.520 0.000 -11.463) 14.282 8.507 ( 1.068 0.000 -4.518) 4.642 8.642 ( 3.613 0.000 2.412) 4.344 8.724 ( 8.705 0.000 -5.015) 10.046 ======================= Grid point 108 (40/48) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 2.105 0.000 3.673) 4.233 0.969 ( -3.973 0.000 -2.562) 4.728 1.144 ( -2.055 0.000 0.035) 2.056 1.170 ( 2.949 0.000 2.074) 3.605 1.173 ( -5.124 0.000 -2.714) 5.798 1.225 ( -2.819 0.000 -3.596) 4.569 1.514 ( 7.535 0.000 6.443) 9.914 1.545 ( 1.600 0.000 4.393) 4.676 1.561 ( -0.118 0.000 3.192) 3.194 1.625 ( -2.200 0.000 0.923) 2.386 1.730 ( 6.130 0.000 -4.358) 7.521 1.791 ( 1.298 0.000 -4.772) 4.945 1.863 ( 2.824 0.000 7.921) 8.409 1.881 ( 2.251 0.000 6.074) 6.477 1.928 ( 1.150 0.000 2.643) 2.882 1.982 ( -3.299 0.000 -3.418) 4.750 2.021 ( 7.433 0.000 3.617) 8.266 2.135 ( -1.155 0.000 4.714) 4.854 2.174 ( 1.850 0.000 -9.869) 10.041 2.283 ( 0.872 0.000 2.038) 2.217 2.284 ( -6.360 0.000 -9.583) 11.502 2.314 ( -2.295 0.000 -1.111) 2.550 2.505 ( 8.184 0.000 9.642) 12.647 2.638 ( 2.911 0.000 1.556) 3.300 2.648 ( -5.558 0.000 -2.928) 6.282 2.682 ( -1.850 0.000 -2.929) 3.465 2.888 ( 9.179 0.000 5.214) 10.557 3.009 ( 0.118 0.000 -3.959) 3.961 3.034 ( 1.405 0.000 1.311) 1.922 3.061 ( -1.358 0.000 -1.392) 1.945 3.190 ( -3.564 0.000 -3.535) 5.020 3.239 ( -3.788 0.000 -4.903) 6.196 3.260 ( -0.129 0.000 1.305) 1.311 3.283 ( -5.128 0.000 -3.388) 6.146 3.987 ( 3.675 0.000 3.497) 5.073 4.040 ( -2.122 0.000 -2.020) 2.930 4.647 ( 4.081 0.000 0.615) 4.128 4.660 ( 5.702 0.000 4.032) 6.983 4.665 ( 3.031 0.000 -0.793) 3.133 4.678 ( 0.883 0.000 0.317) 0.938 4.695 ( 1.651 0.000 0.456) 1.713 4.711 ( -1.417 0.000 -3.322) 3.611 4.983 ( 2.025 0.000 2.962) 3.588 5.071 ( -6.451 0.000 -5.637) 8.567 5.526 ( 1.379 0.000 1.193) 1.823 5.586 ( -3.572 0.000 -2.993) 4.660 5.619 ( -0.917 0.000 1.226) 1.531 5.690 ( -6.449 0.000 -4.585) 7.913 5.833 ( -0.213 0.000 3.761) 3.767 5.867 ( -3.852 0.000 -0.625) 3.902 6.037 ( 1.313 0.000 -0.107) 1.318 6.166 ( -13.524 0.000 -14.316) 19.694 6.442 ( 1.703 0.000 2.784) 3.263 6.531 ( -8.406 0.000 -7.354) 11.168 8.431 ( 10.024 0.000 9.864) 14.063 8.471 ( 2.955 0.000 2.975) 4.193 8.501 ( -0.952 0.000 -0.693) 1.177 8.536 ( -1.119 0.000 -1.053) 1.536 8.761 ( 6.923 0.000 6.755) 9.672 8.824 ( 1.010 0.000 0.879) 1.339 ======================= Grid point 112 (41/48) ======================= q-point: ( 0.00 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 0.000 -7.055 5.974) 9.245 0.943 ( 0.000 0.619 3.314) 3.372 1.084 ( 0.000 -8.863 -4.666) 10.016 1.114 ( 0.000 0.504 -1.099) 1.209 1.261 ( 0.000 -4.241 -1.203) 4.408 1.298 ( 0.000 -2.237 2.282) 3.196 1.325 ( 0.000 -2.983 -1.158) 3.200 1.337 ( 0.000 -5.311 -6.795) 8.624 1.386 ( 0.000 0.790 4.798) 4.862 1.493 ( 0.000 -1.109 -5.414) 5.526 1.569 ( 0.000 -4.795 0.670) 4.841 1.599 ( 0.000 -7.477 -2.648) 7.932 1.804 ( 0.000 4.707 12.082) 12.967 1.809 ( 0.000 10.326 5.697) 11.794 1.886 ( 0.000 10.364 5.230) 11.609 1.990 ( 0.000 9.923 -2.665) 10.274 1.992 ( 0.000 8.378 -2.333) 8.696 2.082 ( 0.000 2.512 7.034) 7.469 2.190 ( 0.000 2.992 6.196) 6.880 2.345 ( 0.000 5.894 -2.063) 6.245 2.388 ( 0.000 -1.178 9.181) 9.257 2.406 ( 0.000 3.766 -1.572) 4.081 2.488 ( 0.000 -0.054 0.845) 0.847 2.534 ( 0.000 -0.573 -16.545) 16.555 2.665 ( 0.000 -0.653 -10.134) 10.155 2.680 ( 0.000 -0.546 -5.476) 5.503 2.775 ( 0.000 -12.524 3.455) 12.991 2.840 ( 0.000 -10.793 -2.807) 11.152 2.909 ( 0.000 -0.120 5.038) 5.040 2.987 ( 0.000 -2.523 1.804) 3.102 3.064 ( 0.000 -0.489 -3.120) 3.158 3.113 ( 0.000 -1.309 -4.247) 4.444 3.621 ( 0.000 6.426 6.441) 9.098 3.755 ( 0.000 7.527 -7.135) 10.372 3.858 ( 0.000 -0.619 13.079) 13.093 4.096 ( 0.000 -1.989 -11.297) 11.471 4.406 ( 0.000 0.323 0.811) 0.873 4.414 ( 0.000 -0.259 0.386) 0.465 4.440 ( 0.000 5.102 8.014) 9.500 4.482 ( 0.000 -0.258 4.824) 4.831 4.614 ( 0.000 3.655 -4.518) 5.811 4.628 ( 0.000 0.456 -4.432) 4.456 4.973 ( 0.000 -0.482 14.433) 14.441 5.219 ( 0.000 -4.208 -11.056) 11.830 5.563 ( 0.000 1.793 5.243) 5.541 5.588 ( 0.000 1.968 2.606) 3.265 5.791 ( 0.000 1.686 6.370) 6.589 5.856 ( 0.000 -0.744 -0.017) 0.744 6.243 ( 0.000 26.629 2.917) 26.788 6.248 ( 0.000 26.269 1.840) 26.334 6.910 ( 0.000 0.410 32.401) 32.403 7.018 ( 0.000 -0.400 30.021) 30.024 7.305 ( 0.000 0.179 22.568) 22.569 7.423 ( 0.000 -2.666 -9.009) 9.395 7.652 ( 0.000 -0.448 -21.993) 21.998 7.712 ( 0.000 -4.202 -3.120) 5.234 7.954 ( 0.000 3.996 -18.585) 19.010 8.116 ( 0.000 -1.407 -20.412) 20.461 8.403 ( 0.000 -21.384 0.273) 21.386 8.414 ( 0.000 -20.826 -0.802) 20.841 ======================= Grid point 113 (42/48) ======================= q-point: ( 0.14 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 2.722 -3.631 5.697) 7.284 1.016 ( 4.187 -3.676 -3.700) 6.689 1.097 ( 2.492 -2.669 5.310) 6.444 1.183 ( 3.920 -0.188 1.412) 4.170 1.233 ( -1.820 -3.697 -4.236) 5.910 1.311 ( -2.076 -0.982 -2.678) 3.528 1.334 ( 3.422 -4.702 0.509) 5.838 1.394 ( 5.634 -2.888 -0.967) 6.405 1.399 ( 3.281 -0.091 2.208) 3.955 1.497 ( -1.097 -1.156 -6.763) 6.948 1.564 ( 0.837 -4.860 0.872) 5.008 1.589 ( 0.883 -5.937 -1.784) 6.262 1.751 ( -2.890 5.798 4.367) 7.813 1.787 ( -2.591 3.416 4.157) 5.972 1.853 ( -2.450 5.462 6.905) 9.138 1.966 ( 1.432 6.780 2.605) 7.403 2.090 ( 3.567 8.832 -2.443) 9.834 2.139 ( 2.682 6.530 -3.431) 7.849 2.204 ( 2.951 0.525 17.150) 17.410 2.270 ( -5.088 -0.570 4.577) 6.867 2.343 ( -1.271 1.206 -2.266) 2.865 2.464 ( 2.292 5.378 -1.831) 6.126 2.524 ( 0.963 -0.572 -3.481) 3.656 2.529 ( -0.997 0.635 -4.247) 4.409 2.637 ( 0.731 2.640 -10.356) 10.712 2.700 ( 1.698 0.453 -6.085) 6.334 2.781 ( 1.295 -7.284 5.651) 9.310 2.884 ( 0.411 -5.732 0.883) 5.814 2.908 ( 3.158 -5.379 -2.186) 6.610 2.998 ( -1.418 -3.866 -6.062) 7.329 3.073 ( 3.201 -2.296 4.616) 6.068 3.152 ( 2.779 -2.043 -3.410) 4.850 3.587 ( -3.534 7.383 5.385) 9.798 3.707 ( -5.132 7.913 -6.845) 11.654 3.867 ( 1.032 -0.532 11.713) 11.770 4.087 ( -1.184 -2.502 -10.909) 11.255 4.456 ( 4.530 0.263 1.733) 4.857 4.464 ( 3.367 3.359 4.618) 6.629 4.475 ( 5.183 0.871 3.792) 6.481 4.522 ( 4.245 -0.156 2.574) 4.967 4.625 ( 1.372 2.521 -3.386) 4.439 4.658 ( 2.652 1.176 -5.457) 6.180 4.976 ( 0.256 -0.258 13.295) 13.300 5.208 ( -1.263 -3.658 -10.715) 11.393 5.567 ( 0.403 2.283 6.136) 6.559 5.609 ( 1.939 2.536 1.744) 3.638 5.776 ( -1.396 1.463 5.998) 6.329 5.844 ( -1.245 -0.667 -0.689) 1.571 6.184 ( -6.868 22.419 6.884) 24.437 6.236 ( -1.941 25.562 0.266) 25.637 6.577 ( -27.211 -0.809 27.468) 38.673 6.700 ( -14.989 3.325 22.668) 27.378 7.131 ( -28.972 -1.310 -28.458) 40.632 7.186 ( -22.642 -0.857 -25.510) 34.119 7.779 ( 23.367 1.348 25.216) 34.405 7.940 ( 19.851 -3.497 20.075) 28.448 8.243 ( 17.400 1.850 -18.756) 25.650 8.318 ( 8.411 -8.520 -12.127) 17.041 8.413 ( 0.783 -20.594 -0.428) 20.613 8.441 ( 8.077 -13.708 -5.350) 16.786 ======================= Grid point 114 (43/48) ======================= q-point: ( 0.29 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 0.674 2.586 4.765) 5.463 1.035 ( -0.725 -0.562 -4.160) 4.260 1.139 ( -1.014 1.821 6.131) 6.476 1.163 ( -0.292 -4.446 0.903) 4.546 1.207 ( -2.481 -3.319 -0.624) 4.190 1.347 ( 4.739 -0.764 1.132) 4.932 1.397 ( -1.219 3.751 -6.480) 7.586 1.463 ( 3.641 -3.591 2.363) 5.634 1.485 ( 2.728 -4.238 -5.225) 7.260 1.509 ( 3.724 -3.965 -0.245) 5.445 1.619 ( 3.702 -1.999 2.201) 4.748 1.645 ( 5.266 -3.522 -0.075) 6.335 1.749 ( 1.844 -2.882 1.646) 3.796 1.766 ( 3.993 -1.397 0.181) 4.235 1.861 ( 2.600 1.791 9.975) 10.463 1.981 ( 0.481 2.850 3.126) 4.258 2.074 ( -4.838 -3.434 -1.408) 6.097 2.118 ( -2.601 2.277 -3.353) 4.816 2.183 ( -3.160 2.290 3.910) 5.525 2.310 ( 1.062 3.965 -4.865) 6.366 2.382 ( 7.340 3.724 11.642) 14.258 2.456 ( -2.235 3.163 -1.837) 4.287 2.472 ( -0.055 5.456 -4.420) 7.023 2.606 ( 4.540 3.652 2.234) 6.240 2.692 ( 3.356 4.219 -9.070) 10.551 2.723 ( 0.564 2.022 -1.379) 2.511 2.805 ( 0.816 0.884 4.053) 4.228 2.895 ( 1.117 -8.017 3.514) 8.824 2.954 ( -1.407 -3.397 -7.777) 8.602 2.971 ( 1.731 -6.540 -4.649) 8.209 3.147 ( 3.765 -4.689 3.649) 7.034 3.197 ( 1.723 -3.858 -1.520) 4.490 3.497 ( -5.564 10.112 2.255) 11.760 3.573 ( -8.479 9.838 -5.796) 14.222 3.900 ( 2.539 -1.741 7.853) 8.435 4.050 ( -2.499 -3.316 -7.555) 8.621 4.546 ( 5.192 1.045 2.367) 5.801 4.553 ( 5.483 1.173 3.318) 6.515 4.586 ( 5.211 -0.001 2.188) 5.652 4.625 ( 5.744 0.408 -0.056) 5.758 4.666 ( 3.223 1.804 -1.433) 3.962 4.709 ( 2.393 1.750 -5.447) 6.201 4.980 ( 0.096 0.070 9.820) 9.820 5.166 ( -3.463 -2.511 -9.329) 10.263 5.562 ( -1.260 2.947 6.890) 7.599 5.643 ( 0.992 3.481 -0.304) 3.632 5.749 ( -1.641 2.672 5.312) 6.169 5.818 ( -1.130 0.892 -1.954) 2.427 5.976 ( -12.934 7.725 10.891) 18.590 6.128 ( -12.316 11.223 -0.034) 16.662 6.182 ( -10.507 9.995 9.696) 17.444 6.515 ( -9.800 8.314 -1.965) 13.001 6.596 ( -20.477 3.973 -15.732) 26.127 6.784 ( -16.976 1.895 -17.922) 24.758 8.181 ( 17.911 0.577 19.290) 26.329 8.252 ( 8.950 -10.101 9.965) 16.776 8.344 ( -0.315 -18.052 -0.974) 18.081 8.471 ( 8.535 -8.960 1.143) 12.427 8.506 ( 9.342 -2.140 -4.501) 10.589 8.670 ( 10.424 -3.728 -8.210) 13.782 ======================= Grid point 115 (44/48) ======================= q-point: ( 0.43 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 1.993 5.157 3.477) 6.531 1.008 ( -2.301 4.310 -0.658) 4.930 1.100 ( -1.483 -1.508 -0.499) 2.173 1.117 ( -2.820 -2.101 -2.142) 4.118 1.250 ( 4.532 3.747 3.361) 6.773 1.333 ( -4.240 7.503 -3.555) 9.323 1.425 ( 3.553 -5.580 2.059) 6.929 1.478 ( -1.964 -7.884 0.968) 8.183 1.517 ( 2.338 -6.638 0.778) 7.081 1.554 ( -0.437 -7.175 -1.906) 7.437 1.687 ( 2.769 -1.182 3.236) 4.420 1.711 ( 0.464 -1.931 2.018) 2.831 1.830 ( 6.483 -3.380 4.415) 8.541 1.894 ( 5.633 -3.655 -0.363) 6.725 1.934 ( 3.670 -2.631 4.728) 6.538 1.950 ( -3.097 -4.026 2.195) 5.533 2.022 ( -1.794 -3.645 -0.795) 4.139 2.067 ( -2.209 5.058 -1.022) 5.613 2.137 ( 1.288 0.275 -2.480) 2.808 2.246 ( -6.576 0.648 -8.354) 10.652 2.453 ( 1.758 6.283 0.173) 6.526 2.471 ( 0.418 8.565 -0.735) 8.606 2.561 ( 8.012 8.461 8.393) 14.361 2.660 ( -0.444 2.724 0.911) 2.906 2.692 ( -0.692 3.394 -0.117) 3.465 2.723 ( -2.291 4.127 -3.048) 5.619 2.848 ( 3.953 -3.611 0.955) 5.438 2.904 ( -1.770 -8.074 -1.701) 8.439 2.946 ( 2.758 -4.938 0.310) 5.665 2.995 ( -0.526 -1.884 -3.650) 4.141 3.193 ( 1.008 -4.460 0.450) 4.595 3.209 ( -0.418 -4.692 -0.640) 4.754 3.412 ( -2.439 12.868 -1.556) 13.189 3.432 ( -5.006 12.948 -4.095) 14.474 3.954 ( 2.876 -3.766 2.909) 5.560 4.003 ( -2.428 -4.186 -2.213) 5.321 4.635 ( 2.707 -0.606 0.258) 2.786 4.636 ( 3.115 -0.298 0.969) 3.276 4.649 ( 2.198 -0.577 1.397) 2.668 4.689 ( -0.237 -0.869 -1.379) 1.647 4.741 ( 4.009 3.843 1.081) 5.658 4.757 ( 2.541 4.640 -0.817) 5.353 4.987 ( 1.516 -0.606 3.234) 3.623 5.070 ( -6.318 -1.412 -4.879) 8.107 5.549 ( 1.262 2.629 1.652) 3.351 5.615 ( -4.155 3.088 -3.519) 6.260 5.702 ( -0.359 4.422 1.219) 4.601 5.783 ( -5.140 5.833 -3.546) 8.545 5.855 ( 0.638 2.181 3.195) 3.921 5.926 ( -7.468 5.276 -6.581) 11.266 6.066 ( -0.231 3.154 1.092) 3.346 6.188 ( -12.935 2.079 -12.562) 18.150 6.531 ( 1.167 13.720 1.737) 13.879 6.586 ( -5.361 10.012 -4.812) 12.334 8.311 ( 0.781 -18.560 1.087) 18.608 8.320 ( -0.383 -19.559 0.095) 19.563 8.460 ( 9.767 2.583 9.499) 13.867 8.562 ( -0.785 2.559 -0.763) 2.783 8.694 ( 8.971 -5.129 8.612) 13.452 8.776 ( 0.611 -3.909 0.419) 3.979 ======================= Grid point 119 (45/48) ======================= q-point: ( 0.00 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 0.000 1.515 -0.332) 1.550 0.894 ( 0.000 -4.746 -7.595) 8.955 1.033 ( 0.000 2.067 4.600) 5.043 1.087 ( 0.000 -2.899 0.002) 2.899 1.160 ( 0.000 -3.881 -2.521) 4.628 1.185 ( 0.000 -6.616 -4.218) 7.846 1.277 ( 0.000 -0.573 1.774) 1.864 1.282 ( 0.000 -1.156 0.723) 1.364 1.398 ( 0.000 0.932 3.466) 3.589 1.439 ( 0.000 -3.540 0.128) 3.542 1.516 ( 0.000 -0.929 -2.162) 2.353 1.522 ( 0.000 -1.465 -3.556) 3.846 1.914 ( 0.000 5.513 13.441) 14.527 1.971 ( 0.000 1.454 6.366) 6.530 2.072 ( 0.000 7.930 5.988) 9.937 2.127 ( 0.000 4.068 3.136) 5.136 2.162 ( 0.000 8.761 -3.980) 9.623 2.189 ( 0.000 11.396 15.165) 18.970 2.243 ( 0.000 0.623 -6.805) 6.834 2.345 ( 0.000 0.281 1.471) 1.497 2.388 ( 0.000 -4.071 0.175) 4.075 2.470 ( 0.000 -12.367 5.042) 13.355 2.496 ( 0.000 6.531 -0.848) 6.586 2.511 ( 0.000 -1.237 -11.588) 11.654 2.557 ( 0.000 -0.081 -2.325) 2.326 2.600 ( 0.000 -8.885 -2.725) 9.293 2.689 ( 0.000 0.572 -6.997) 7.020 2.694 ( 0.000 -1.246 -5.165) 5.313 2.927 ( 0.000 0.411 -0.927) 1.014 2.930 ( 0.000 -1.878 0.188) 1.887 3.043 ( 0.000 -1.187 -2.256) 2.549 3.054 ( 0.000 -3.092 -2.530) 3.995 3.743 ( 0.000 5.764 8.313) 10.116 3.825 ( 0.000 -2.919 10.774) 11.163 3.910 ( 0.000 7.842 -8.559) 11.608 4.031 ( 0.000 -4.956 -10.342) 11.468 4.411 ( 0.000 0.162 1.300) 1.310 4.412 ( 0.000 0.010 1.605) 1.605 4.488 ( 0.000 0.697 1.631) 1.774 4.497 ( 0.000 0.420 1.633) 1.686 4.687 ( 0.000 3.439 0.752) 3.521 4.690 ( 0.000 4.058 0.508) 4.090 4.966 ( 0.000 1.793 5.624) 5.903 5.083 ( 0.000 -8.820 -5.938) 10.632 5.637 ( 0.000 4.740 4.309) 6.406 5.652 ( 0.000 3.368 2.694) 4.313 5.772 ( 0.000 -2.094 5.563) 5.945 5.794 ( 0.000 -4.412 3.490) 5.626 6.810 ( 0.000 20.559 14.095) 24.927 6.862 ( 0.000 19.828 13.075) 23.751 6.957 ( 0.000 18.355 17.436) 25.316 7.079 ( 0.000 14.462 19.738) 24.469 7.308 ( 0.000 -0.764 20.635) 20.649 7.347 ( 0.000 -6.442 -0.587) 6.469 7.642 ( 0.000 -0.501 -21.641) 21.647 7.666 ( 0.000 -0.426 -10.007) 10.016 7.848 ( 0.000 -28.006 -0.878) 28.020 7.899 ( 0.000 -29.669 -0.216) 29.670 8.044 ( 0.000 0.477 -16.977) 16.984 8.082 ( 0.000 -2.159 -19.528) 19.647 ======================= Grid point 120 (46/48) ======================= q-point: ( 0.14 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 4.947 1.042 -0.187) 5.059 0.930 ( 3.558 -4.356 -5.868) 8.128 1.095 ( 4.211 2.906 3.408) 6.148 1.154 ( 2.395 -1.369 -2.841) 3.960 1.173 ( 3.786 -3.583 0.597) 5.246 1.210 ( 5.079 -7.146 -1.520) 8.898 1.302 ( -0.334 1.412 3.163) 3.480 1.339 ( 3.858 -1.529 -1.066) 4.285 1.406 ( 2.472 0.301 3.491) 4.289 1.446 ( -0.877 -4.982 2.720) 5.743 1.494 ( 0.679 0.170 -5.347) 5.393 1.511 ( 1.263 -2.084 -3.718) 4.446 1.897 ( -3.302 5.429 7.476) 9.811 1.905 ( -6.928 7.014 2.886) 10.273 1.960 ( -5.887 5.217 7.588) 10.929 2.039 ( -3.218 0.458 8.207) 8.827 2.140 ( -8.264 -3.347 -0.946) 8.966 2.161 ( -4.900 -1.620 -1.252) 5.310 2.303 ( 1.241 3.730 -0.229) 3.937 2.332 ( 6.770 11.046 8.530) 15.512 2.359 ( 0.193 -0.613 -8.492) 8.517 2.489 ( -0.889 1.065 -5.044) 5.231 2.522 ( -1.381 -3.094 0.428) 3.415 2.577 ( 6.583 -9.945 6.766) 13.712 2.615 ( 7.559 6.280 -2.815) 10.222 2.710 ( 8.888 -1.348 -3.810) 9.763 2.714 ( 4.105 3.413 -3.701) 6.496 2.765 ( 4.642 -2.827 -4.200) 6.869 2.888 ( -1.895 -0.266 -1.476) 2.417 2.922 ( -1.904 -3.694 -4.228) 5.929 3.025 ( -0.922 -0.739 1.549) 1.949 3.075 ( 0.781 -4.883 -2.869) 5.717 3.730 ( -1.541 6.864 6.801) 9.784 3.829 ( 0.253 -3.623 9.161) 9.855 3.872 ( -3.934 8.604 -7.779) 12.248 4.009 ( -2.389 -5.806 -9.352) 11.264 4.461 ( 4.768 0.409 2.058) 5.209 4.468 ( 5.437 -0.255 1.800) 5.732 4.519 ( 2.891 0.954 0.824) 3.153 4.528 ( 3.515 0.126 0.428) 3.544 4.692 ( 0.929 4.106 1.480) 4.462 4.712 ( 1.843 2.535 -0.371) 3.156 4.974 ( 0.674 1.889 4.973) 5.363 5.083 ( -0.073 -8.178 -5.826) 10.041 5.650 ( 0.991 5.534 5.458) 7.835 5.683 ( 2.952 3.984 1.787) 5.271 5.757 ( -1.326 -2.607 5.214) 5.978 5.785 ( -0.472 -4.456 2.323) 5.047 6.493 ( -24.602 5.787 24.123) 34.938 6.549 ( -26.385 -2.020 27.215) 37.959 6.834 ( -9.930 29.534 -7.850) 32.133 7.024 ( -6.859 23.967 -3.272) 25.143 7.101 ( -20.024 5.446 -19.027) 28.154 7.233 ( -16.101 9.860 -18.096) 26.152 7.735 ( 12.526 -16.686 13.905) 25.073 7.796 ( 3.563 -25.304 3.530) 25.796 7.908 ( 12.897 -10.343 14.101) 21.729 7.963 ( 13.142 -15.269 11.851) 23.373 8.295 ( 17.149 2.470 -18.033) 25.008 8.341 ( 17.491 -2.483 -17.639) 24.965 ======================= Grid point 121 (47/48) ======================= q-point: ( 0.29 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 4.871 1.289 1.155) 5.169 1.021 ( 6.272 -2.853 -2.092) 7.201 1.132 ( 0.455 3.992 -0.196) 4.023 1.155 ( -0.139 1.322 -3.120) 3.391 1.218 ( -3.560 3.997 6.441) 8.374 1.280 ( 2.264 -5.647 3.195) 6.872 1.324 ( 0.821 -7.586 -1.885) 7.860 1.341 ( 0.867 -7.459 -3.298) 8.202 1.474 ( 3.324 2.022 1.710) 4.250 1.504 ( 5.662 0.896 1.299) 5.877 1.578 ( 6.778 -0.265 -2.601) 7.265 1.607 ( 7.353 -2.108 -2.853) 8.164 1.765 ( -6.876 4.204 0.984) 8.119 1.796 ( -2.973 1.836 -0.498) 3.530 1.898 ( -3.062 1.676 8.459) 9.150 1.967 ( -5.854 -5.530 5.956) 10.016 2.031 ( -1.818 1.346 1.093) 2.512 2.070 ( -2.686 -2.969 0.484) 4.033 2.293 ( -2.324 5.176 -2.544) 6.218 2.353 ( -2.352 -0.731 -7.182) 7.592 2.427 ( 2.834 3.084 0.783) 4.261 2.487 ( 1.330 -2.298 -4.066) 4.856 2.572 ( 7.719 6.973 9.328) 13.972 2.709 ( 6.378 -7.541 8.022) 12.724 2.726 ( 2.360 5.000 -4.010) 6.830 2.777 ( 0.864 5.793 1.511) 6.048 2.822 ( 3.780 5.344 0.252) 6.551 2.834 ( 0.892 -2.328 -5.733) 6.251 2.897 ( 1.127 0.139 -5.737) 5.848 2.911 ( 3.213 0.681 -5.885) 6.739 3.013 ( 0.879 -7.583 4.672) 8.950 3.081 ( 0.237 -7.856 -2.358) 8.205 3.687 ( -2.737 9.265 3.291) 10.206 3.771 ( -5.975 9.719 -5.465) 12.650 3.833 ( 0.074 -4.942 5.268) 7.224 3.947 ( -3.868 -7.503 -6.451) 10.624 4.560 ( 5.098 1.023 1.977) 5.563 4.578 ( 4.632 -0.560 2.987) 5.541 4.589 ( 4.739 1.449 -1.061) 5.067 4.616 ( 4.891 -1.228 -1.102) 5.162 4.728 ( 3.294 4.031 1.706) 5.478 4.758 ( 3.269 1.616 -1.114) 3.814 4.982 ( -0.131 1.685 3.528) 3.912 5.071 ( -1.638 -6.480 -5.113) 8.416 5.642 ( -2.095 4.907 6.461) 8.380 5.706 ( -2.100 0.244 1.062) 2.366 5.768 ( 3.429 1.492 3.670) 5.240 5.811 ( 3.708 -1.399 -0.390) 3.982 6.057 ( -19.306 2.404 14.891) 24.500 6.115 ( -18.359 -3.825 14.222) 23.536 6.481 ( -23.274 8.145 -19.611) 31.506 6.561 ( -25.776 -2.174 -23.947) 35.250 7.044 ( 0.125 36.788 0.831) 36.798 7.074 ( -2.604 31.718 -3.341) 32.000 7.793 ( -1.029 -34.915 0.662) 34.937 7.796 ( -0.621 -34.479 0.773) 34.494 8.251 ( 18.289 3.094 18.604) 26.271 8.321 ( 18.736 -4.594 17.763) 26.224 8.550 ( 9.222 3.042 -10.425) 14.247 8.608 ( 10.049 -3.088 -10.024) 14.525 ======================= Grid point 122 (48/48) ======================= q-point: ( 0.43 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 3.276 4.594 3.435) 6.606 1.103 ( -1.216 3.155 0.122) 3.383 1.139 ( 1.828 5.232 -2.182) 5.956 1.151 ( -0.242 6.136 -2.192) 6.520 1.198 ( 2.796 -3.469 6.635) 7.992 1.265 ( -2.760 -8.947 1.861) 9.546 1.333 ( 0.979 -9.480 1.216) 9.607 1.352 ( -0.611 -9.664 -1.617) 9.818 1.498 ( 0.668 7.290 -2.131) 7.625 1.539 ( -3.110 9.101 -5.954) 11.312 1.650 ( 3.243 -5.809 0.113) 6.654 1.689 ( 0.344 -3.901 -2.401) 4.593 1.776 ( 4.675 -0.033 4.232) 6.306 1.809 ( 1.596 -4.090 0.073) 4.391 1.845 ( -1.309 -2.035 5.252) 5.782 1.866 ( -3.906 -3.386 4.113) 6.606 2.058 ( 5.257 3.067 1.900) 6.376 2.099 ( 5.510 -1.041 -1.259) 5.747 2.195 ( -7.246 3.988 -0.709) 8.301 2.246 ( -8.038 -1.213 -4.739) 9.409 2.521 ( 6.277 3.228 0.308) 7.065 2.560 ( 4.600 0.816 -3.250) 5.691 2.676 ( -4.081 -1.659 1.067) 4.532 2.695 ( -1.097 -1.152 -0.263) 1.613 2.748 ( 3.647 5.715 4.462) 8.116 2.815 ( 2.739 -0.001 1.149) 2.971 2.848 ( -2.598 5.044 0.929) 5.749 2.855 ( -1.178 3.677 -1.377) 4.100 2.920 ( 3.923 5.204 -0.822) 6.569 2.955 ( 1.250 -1.242 -3.779) 4.169 3.064 ( 2.220 -8.626 0.651) 8.931 3.084 ( -0.311 -8.337 -0.908) 8.392 3.648 ( -0.713 11.698 -0.225) 11.722 3.675 ( -3.598 12.171 -3.108) 13.067 3.841 ( 0.966 -8.220 1.457) 8.404 3.878 ( -3.085 -8.931 -2.566) 9.791 4.637 ( 2.369 0.536 1.017) 2.633 4.640 ( 2.712 0.267 0.635) 2.798 4.650 ( 1.239 0.704 0.901) 1.686 4.670 ( 0.426 -1.123 -0.470) 1.290 4.821 ( 5.703 4.192 0.987) 7.147 4.844 ( 4.999 3.372 -1.351) 6.180 4.958 ( -1.979 -1.150 2.100) 3.106 5.007 ( -5.140 -4.641 -2.736) 7.446 5.617 ( 1.166 4.234 1.513) 4.645 5.675 ( -0.276 0.417 -3.257) 3.295 5.729 ( -6.601 2.075 2.873) 7.492 5.804 ( -9.337 -3.081 -1.463) 9.941 5.918 ( 5.530 3.479 -0.191) 6.536 5.959 ( 3.990 -0.769 -3.977) 5.686 6.119 ( -12.817 2.101 -7.367) 14.932 6.175 ( -14.677 -3.294 -11.472) 18.917 7.049 ( 0.297 37.696 0.422) 37.700 7.054 ( -0.357 36.795 -0.276) 36.797 7.779 ( -0.386 -36.189 0.333) 36.192 7.781 ( -0.633 -36.173 0.142) 36.179 8.524 ( 10.289 3.953 9.861) 14.790 8.598 ( 9.346 -2.905 8.518) 12.974 8.633 ( 0.349 2.421 0.701) 2.544 8.702 ( -0.141 -3.933 -0.206) 3.941 =================== 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 3/14700 10.0 114.924 117.627 106.728 0.000 0.000 -0.000 3/14700 20.0 25.403 31.357 28.706 0.000 0.000 -0.000 3/14700 30.0 13.586 17.111 15.778 0.000 0.000 -0.000 3/14700 40.0 9.208 11.529 10.727 0.000 0.000 -0.000 3/14700 50.0 6.854 8.485 7.968 0.000 0.000 -0.000 3/14700 60.0 5.386 6.591 6.237 0.000 0.000 -0.000 3/14700 70.0 4.403 5.333 5.077 0.000 0.000 -0.000 3/14700 80.0 3.712 4.458 4.262 0.000 0.000 -0.000 3/14700 90.0 3.206 3.823 3.667 0.000 0.000 -0.000 3/14700 100.0 2.822 3.347 3.217 0.000 0.000 -0.000 3/14700 110.0 2.522 2.977 2.866 0.000 0.000 -0.000 3/14700 120.0 2.281 2.682 2.586 0.000 0.000 -0.000 3/14700 130.0 2.083 2.442 2.357 0.000 0.000 -0.000 3/14700 140.0 1.918 2.243 2.167 0.000 0.000 -0.000 3/14700 150.0 1.778 2.075 2.005 0.000 0.000 -0.000 3/14700 160.0 1.658 1.931 1.867 0.000 0.000 -0.000 3/14700 170.0 1.553 1.806 1.748 0.000 0.000 -0.000 3/14700 180.0 1.461 1.697 1.643 0.000 0.000 -0.000 3/14700 190.0 1.380 1.601 1.550 0.000 0.000 -0.000 3/14700 200.0 1.307 1.515 1.467 0.000 0.000 -0.000 3/14700 210.0 1.242 1.438 1.393 0.000 0.000 -0.000 3/14700 220.0 1.183 1.369 1.327 0.000 0.000 -0.000 3/14700 230.0 1.130 1.307 1.266 0.000 0.000 -0.000 3/14700 240.0 1.081 1.249 1.211 0.000 0.000 -0.000 3/14700 250.0 1.037 1.197 1.161 0.000 0.000 -0.000 3/14700 260.0 0.996 1.149 1.114 0.000 0.000 -0.000 3/14700 270.0 0.958 1.105 1.072 0.000 0.000 -0.000 3/14700 280.0 0.923 1.064 1.032 0.000 0.000 -0.000 3/14700 290.0 0.890 1.027 0.995 0.000 0.000 -0.000 3/14700 300.0 0.860 0.991 0.961 0.000 0.000 -0.000 3/14700 310.0 0.832 0.958 0.930 0.000 0.000 -0.000 3/14700 320.0 0.805 0.928 0.900 0.000 0.000 -0.000 3/14700 330.0 0.780 0.899 0.872 0.000 0.000 -0.000 3/14700 340.0 0.757 0.872 0.846 0.000 0.000 -0.000 3/14700 350.0 0.735 0.846 0.821 0.000 0.000 -0.000 3/14700 360.0 0.714 0.822 0.798 0.000 0.000 -0.000 3/14700 370.0 0.695 0.800 0.776 0.000 0.000 -0.000 3/14700 380.0 0.676 0.778 0.755 0.000 0.000 -0.000 3/14700 390.0 0.659 0.758 0.736 0.000 0.000 -0.000 3/14700 400.0 0.642 0.739 0.717 0.000 0.000 -0.000 3/14700 410.0 0.626 0.721 0.699 0.000 0.000 -0.000 3/14700 420.0 0.611 0.703 0.682 0.000 0.000 -0.000 3/14700 430.0 0.597 0.687 0.666 0.000 0.000 -0.000 3/14700 440.0 0.583 0.671 0.651 0.000 0.000 -0.000 3/14700 450.0 0.570 0.656 0.636 0.000 0.000 -0.000 3/14700 460.0 0.558 0.641 0.622 0.000 0.000 -0.000 3/14700 470.0 0.546 0.627 0.609 0.000 0.000 -0.000 3/14700 480.0 0.534 0.614 0.596 0.000 0.000 -0.000 3/14700 490.0 0.523 0.602 0.584 0.000 0.000 -0.000 3/14700 500.0 0.513 0.589 0.572 0.000 0.000 -0.000 3/14700 510.0 0.503 0.578 0.561 0.000 0.000 -0.000 3/14700 520.0 0.493 0.567 0.550 0.000 0.000 -0.000 3/14700 530.0 0.484 0.556 0.539 0.000 0.000 -0.000 3/14700 540.0 0.475 0.545 0.529 0.000 0.000 -0.000 3/14700 550.0 0.466 0.535 0.520 0.000 0.000 -0.000 3/14700 560.0 0.458 0.526 0.510 0.000 0.000 -0.000 3/14700 570.0 0.450 0.516 0.501 0.000 0.000 -0.000 3/14700 580.0 0.442 0.507 0.493 0.000 0.000 -0.000 3/14700 590.0 0.434 0.499 0.484 0.000 0.000 -0.000 3/14700 600.0 0.427 0.490 0.476 0.000 0.000 -0.000 3/14700 610.0 0.420 0.482 0.468 0.000 0.000 -0.000 3/14700 620.0 0.413 0.475 0.461 0.000 0.000 -0.000 3/14700 630.0 0.407 0.467 0.453 0.000 0.000 -0.000 3/14700 640.0 0.400 0.460 0.446 0.000 0.000 -0.000 3/14700 650.0 0.394 0.452 0.439 0.000 0.000 -0.000 3/14700 660.0 0.388 0.446 0.433 0.000 0.000 -0.000 3/14700 670.0 0.382 0.439 0.426 0.000 0.000 -0.000 3/14700 680.0 0.377 0.432 0.420 0.000 0.000 -0.000 3/14700 690.0 0.371 0.426 0.414 0.000 0.000 -0.000 3/14700 700.0 0.366 0.420 0.408 0.000 0.000 -0.000 3/14700 710.0 0.361 0.414 0.402 0.000 0.000 -0.000 3/14700 720.0 0.356 0.408 0.396 0.000 0.000 -0.000 3/14700 730.0 0.351 0.403 0.391 0.000 0.000 -0.000 3/14700 740.0 0.346 0.397 0.386 0.000 0.000 -0.000 3/14700 750.0 0.341 0.392 0.380 0.000 0.000 -0.000 3/14700 760.0 0.337 0.387 0.375 0.000 0.000 -0.000 3/14700 770.0 0.332 0.382 0.371 0.000 0.000 -0.000 3/14700 780.0 0.328 0.377 0.366 0.000 0.000 -0.000 3/14700 790.0 0.324 0.372 0.361 0.000 0.000 -0.000 3/14700 800.0 0.320 0.367 0.357 0.000 0.000 -0.000 3/14700 810.0 0.316 0.363 0.352 0.000 0.000 -0.000 3/14700 820.0 0.312 0.358 0.348 0.000 0.000 -0.000 3/14700 830.0 0.308 0.354 0.344 0.000 0.000 -0.000 3/14700 840.0 0.305 0.350 0.340 0.000 0.000 -0.000 3/14700 850.0 0.301 0.346 0.336 0.000 0.000 -0.000 3/14700 860.0 0.298 0.342 0.332 0.000 0.000 -0.000 3/14700 870.0 0.294 0.338 0.328 0.000 0.000 -0.000 3/14700 880.0 0.291 0.334 0.324 0.000 0.000 -0.000 3/14700 890.0 0.288 0.330 0.320 0.000 0.000 -0.000 3/14700 900.0 0.284 0.326 0.317 0.000 0.000 -0.000 3/14700 910.0 0.281 0.323 0.313 0.000 0.000 -0.000 3/14700 920.0 0.278 0.319 0.310 0.000 0.000 -0.000 3/14700 930.0 0.275 0.316 0.307 0.000 0.000 -0.000 3/14700 940.0 0.272 0.312 0.303 0.000 0.000 -0.000 3/14700 950.0 0.269 0.309 0.300 0.000 0.000 -0.000 3/14700 960.0 0.267 0.306 0.297 0.000 0.000 -0.000 3/14700 970.0 0.264 0.303 0.294 0.000 0.000 -0.000 3/14700 980.0 0.261 0.300 0.291 0.000 0.000 -0.000 3/14700 990.0 0.258 0.297 0.288 0.000 0.000 -0.000 3/14700 1000.0 0.256 0.294 0.285 0.000 0.000 -0.000 3/14700 Thermal conductivity related properties were written into "kappa-m757.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:43:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|