----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:15:33]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.401184300820079 0.000000000000000 0.000000000000000 b -3.200592150410039 5.543588218816318 0.000000000000000 c 0.000000000000000 0.000000000000000 13.397181979999999 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.66658817376259 30.974 2 P 0.66666666666667 0.33333333333333 0.83341182623741 30.974 3 P 0.33333333333333 0.66666666666667 0.33341182623741 30.974 4 P 0.33333333333333 0.66666666666667 0.16658817376259 30.974 *5 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 6 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 *7 Se 0.67350639975674 0.68987994273112 0.11870934140076 78.960 8 Se 0.01637354297438 0.68987994273112 0.38129065859924 78.960 9 Se 0.01637354297438 0.32649360024326 0.11870934140076 78.960 10 Se 0.32649360024326 0.31012005726888 0.88129065859924 78.960 11 Se 0.68987994273112 0.01637354297438 0.88129065859924 78.960 12 Se 0.32649360024326 0.01637354297438 0.61870934140076 78.960 13 Se 0.68987994273112 0.67350639975674 0.61870934140076 78.960 14 Se 0.98362645702562 0.31012005726888 0.61870934140076 78.960 15 Se 0.31012005726888 0.98362645702562 0.11870934140076 78.960 16 Se 0.67350639975674 0.98362645702562 0.38129065859924 78.960 17 Se 0.98362645702562 0.67350639975674 0.88129065859924 78.960 18 Se 0.31012005726888 0.32649360024326 0.38129065859924 78.960 *19 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 20 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.401184300820079 0.000000000000000 0.000000000000000 b -3.200592150410039 5.543588218816318 0.000000000000000 c 0.000000000000000 0.000000000000000 13.397181979999999 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.66658817376259 30.974 > 1 2 P 0.66666666666667 0.33333333333333 0.83341182623741 30.974 > 2 3 P 0.33333333333333 0.66666666666667 0.33341182623741 30.974 > 3 4 P 0.33333333333333 0.66666666666667 0.16658817376259 30.974 > 4 *5 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 > 5 6 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 > 6 *7 Se 0.67350639975674 0.68987994273112 0.11870934140076 78.960 > 7 8 Se 0.01637354297438 0.68987994273112 0.38129065859924 78.960 > 8 9 Se 0.01637354297438 0.32649360024326 0.11870934140076 78.960 > 9 10 Se 0.32649360024326 0.31012005726888 0.88129065859924 78.960 > 10 11 Se 0.68987994273112 0.01637354297438 0.88129065859924 78.960 > 11 12 Se 0.32649360024326 0.01637354297438 0.61870934140076 78.960 > 12 13 Se 0.68987994273112 0.67350639975674 0.61870934140076 78.960 > 13 14 Se 0.98362645702562 0.31012005726888 0.61870934140076 78.960 > 14 15 Se 0.31012005726888 0.98362645702562 0.11870934140076 78.960 > 15 16 Se 0.67350639975674 0.98362645702562 0.38129065859924 78.960 > 16 17 Se 0.98362645702562 0.67350639975674 0.88129065859924 78.960 > 17 18 Se 0.31012005726888 0.32649360024326 0.38129065859924 78.960 > 18 *19 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 19 20 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.802368601640158 0.000000000000000 0.000000000000000 b -6.401184300820078 11.087176437632635 0.000000000000000 c 0.000000000000000 0.000000000000000 13.397181979999999 Atomic positions (fractional): *1 P 0.33333333333333 0.16666666666667 0.66658817376259 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.66658817376259 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.66658817376259 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.66658817376259 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.83341182623741 30.974 > 2 6 P 0.83333333333333 0.16666666666667 0.83341182623741 30.974 > 2 7 P 0.33333333333333 0.66666666666667 0.83341182623741 30.974 > 2 8 P 0.83333333333333 0.66666666666667 0.83341182623741 30.974 > 2 9 P 0.16666666666667 0.33333333333333 0.33341182623741 30.974 > 3 10 P 0.66666666666667 0.33333333333333 0.33341182623741 30.974 > 3 11 P 0.16666666666667 0.83333333333333 0.33341182623741 30.974 > 3 12 P 0.66666666666667 0.83333333333333 0.33341182623741 30.974 > 3 13 P 0.16666666666667 0.33333333333333 0.16658817376259 30.974 > 4 14 P 0.66666666666667 0.33333333333333 0.16658817376259 30.974 > 4 15 P 0.16666666666667 0.83333333333333 0.16658817376259 30.974 > 4 16 P 0.66666666666667 0.83333333333333 0.16658817376259 30.974 > 4 *17 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 > 5 18 Sc 0.50000000000000 0.00000000000000 0.25000000000000 44.956 > 5 19 Sc 0.00000000000000 0.50000000000000 0.25000000000000 44.956 > 5 20 Sc 0.50000000000000 0.50000000000000 0.25000000000000 44.956 > 5 21 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 > 6 22 Sc 0.50000000000000 0.00000000000000 0.75000000000000 44.956 > 6 23 Sc 0.00000000000000 0.50000000000000 0.75000000000000 44.956 > 6 24 Sc 0.50000000000000 0.50000000000000 0.75000000000000 44.956 > 6 *25 Se 0.33675319987837 0.34493997136556 0.11870934140076 78.960 > 7 26 Se 0.83675319987837 0.34493997136556 0.11870934140076 78.960 > 7 27 Se 0.33675319987837 0.84493997136556 0.11870934140076 78.960 > 7 28 Se 0.83675319987837 0.84493997136556 0.11870934140076 78.960 > 7 29 Se 0.00818677148719 0.34493997136556 0.38129065859924 78.960 > 8 30 Se 0.50818677148719 0.34493997136556 0.38129065859924 78.960 > 8 31 Se 0.00818677148719 0.84493997136556 0.38129065859924 78.960 > 8 32 Se 0.50818677148719 0.84493997136556 0.38129065859924 78.960 > 8 33 Se 0.00818677148719 0.16324680012163 0.11870934140076 78.960 > 9 34 Se 0.50818677148719 0.16324680012163 0.11870934140076 78.960 > 9 35 Se 0.00818677148719 0.66324680012163 0.11870934140076 78.960 > 9 36 Se 0.50818677148719 0.66324680012163 0.11870934140076 78.960 > 9 37 Se 0.16324680012163 0.15506002863444 0.88129065859924 78.960 > 10 38 Se 0.66324680012163 0.15506002863444 0.88129065859924 78.960 > 10 39 Se 0.16324680012163 0.65506002863444 0.88129065859924 78.960 > 10 40 Se 0.66324680012163 0.65506002863444 0.88129065859924 78.960 > 10 41 Se 0.34493997136556 0.00818677148719 0.88129065859924 78.960 > 11 42 Se 0.84493997136556 0.00818677148719 0.88129065859924 78.960 > 11 43 Se 0.34493997136556 0.50818677148719 0.88129065859924 78.960 > 11 44 Se 0.84493997136556 0.50818677148719 0.88129065859924 78.960 > 11 45 Se 0.16324680012163 0.00818677148719 0.61870934140076 78.960 > 12 46 Se 0.66324680012163 0.00818677148719 0.61870934140076 78.960 > 12 47 Se 0.16324680012163 0.50818677148719 0.61870934140076 78.960 > 12 48 Se 0.66324680012163 0.50818677148719 0.61870934140076 78.960 > 12 49 Se 0.34493997136556 0.33675319987837 0.61870934140076 78.960 > 13 50 Se 0.84493997136556 0.33675319987837 0.61870934140076 78.960 > 13 51 Se 0.34493997136556 0.83675319987837 0.61870934140076 78.960 > 13 52 Se 0.84493997136556 0.83675319987837 0.61870934140076 78.960 > 13 53 Se 0.49181322851281 0.15506002863444 0.61870934140076 78.960 > 14 54 Se 0.99181322851281 0.15506002863444 0.61870934140076 78.960 > 14 55 Se 0.49181322851281 0.65506002863444 0.61870934140076 78.960 > 14 56 Se 0.99181322851281 0.65506002863444 0.61870934140076 78.960 > 14 57 Se 0.15506002863444 0.49181322851281 0.11870934140076 78.960 > 15 58 Se 0.65506002863444 0.49181322851281 0.11870934140076 78.960 > 15 59 Se 0.15506002863444 0.99181322851281 0.11870934140076 78.960 > 15 60 Se 0.65506002863444 0.99181322851281 0.11870934140076 78.960 > 15 61 Se 0.33675319987837 0.49181322851281 0.38129065859924 78.960 > 16 62 Se 0.83675319987837 0.49181322851281 0.38129065859924 78.960 > 16 63 Se 0.33675319987837 0.99181322851281 0.38129065859924 78.960 > 16 64 Se 0.83675319987837 0.99181322851281 0.38129065859924 78.960 > 16 65 Se 0.49181322851281 0.33675319987837 0.88129065859924 78.960 > 17 66 Se 0.99181322851281 0.33675319987837 0.88129065859924 78.960 > 17 67 Se 0.49181322851281 0.83675319987837 0.88129065859924 78.960 > 17 68 Se 0.99181322851281 0.83675319987837 0.88129065859924 78.960 > 17 69 Se 0.15506002863444 0.16324680012163 0.38129065859924 78.960 > 18 70 Se 0.65506002863444 0.16324680012163 0.38129065859924 78.960 > 18 71 Se 0.15506002863444 0.66324680012163 0.38129065859924 78.960 > 18 72 Se 0.65506002863444 0.66324680012163 0.38129065859924 78.960 > 18 *73 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 19 74 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 19 75 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 19 76 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 19 77 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 20 78 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 20 79 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 20 80 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.1443611 0.0000000 0.0000000 0.0000000 11.1443611 0.0000000 0.0000000 0.0000000 6.8063529 -------------------------- Born effective charges -------------------------- 1 P 2.8080118 0.6531042 0.0000000 -0.6531042 2.8080118 0.0000000 -0.0000000 0.0000000 0.2653072 2 P 2.8080118 -0.6531042 0.0000000 0.6531042 2.8080118 0.0000000 -0.0000000 0.0000000 0.2653072 3 P 2.8080118 0.6531042 0.0000000 -0.6531042 2.8080118 0.0000000 -0.0000000 0.0000000 0.2653072 4 P 2.8080118 -0.6531042 0.0000000 0.6531042 2.8080118 0.0000000 -0.0000000 0.0000000 0.2653072 5 Sc 3.5911981 0.0000000 0.0000000 0.0000000 3.5911981 0.0000000 -0.0000000 0.0000000 1.9998914 6 Sc 3.5911981 0.0000000 0.0000000 0.0000000 3.5911981 0.0000000 -0.0000000 0.0000000 1.9998914 7 Se -1.9225929 -0.3654876 -0.2908118 -0.3644422 -1.7025303 -0.2048499 -0.0734060 -0.0719931 -0.5710247 8 Se -1.9225929 0.3654876 -0.2908118 0.3644422 -1.7025303 0.2048499 -0.0734060 0.0719931 -0.5710247 9 Se -1.4414771 0.0866699 -0.0319993 0.0877152 -2.1836461 0.3542754 -0.0256448 0.0995680 -0.5710247 10 Se -1.9225929 -0.3654876 -0.2908118 -0.3644422 -1.7025303 -0.2048499 -0.0734060 -0.0719931 -0.5710247 11 Se -2.0736148 0.2772497 0.3228111 0.2782950 -1.5515084 -0.1494255 0.0990508 -0.0275749 -0.5710247 12 Se -2.0736148 -0.2772497 0.3228111 -0.2782950 -1.5515084 0.1494255 0.0990508 0.0275749 -0.5710247 13 Se -1.4414771 -0.0866699 -0.0319993 -0.0877152 -2.1836461 -0.3542754 -0.0256448 -0.0995680 -0.5710247 14 Se -1.9225929 0.3654876 -0.2908118 0.3644422 -1.7025303 0.2048499 -0.0734060 0.0719931 -0.5710247 15 Se -2.0736148 0.2772497 0.3228111 0.2782950 -1.5515084 -0.1494255 0.0990508 -0.0275749 -0.5710247 16 Se -2.0736148 -0.2772497 0.3228111 -0.2782950 -1.5515084 0.1494255 0.0990508 0.0275749 -0.5710247 17 Se -1.4414771 0.0866699 -0.0319993 0.0877152 -2.1836461 0.3542754 -0.0256448 0.0995680 -0.5710247 18 Se -1.4414771 -0.0866699 -0.0319993 -0.0877152 -2.1836461 -0.3542754 -0.0256448 -0.0995680 -0.5710247 19 Ag 1.6681478 0.0000000 0.0000000 0.0000000 1.6681478 0.0000000 -0.0000000 0.0000000 0.8956423 20 Ag 1.6681478 0.0000000 0.0000000 0.0000000 1.6681478 0.0000000 -0.0000000 0.0000000 0.8956423 ---------------------------------------------------------------------------- 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: 654 Number of blocks in projector: 384 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 254 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (654, 638), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (94, 90), data: True |-- (254, 250), data: True |-- (304, 296), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 0.421 Solver_block: 200 / 240 - Time: 0.444 Solver_block: 240 / 240 - Time: 0.254 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.154 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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: 654 Number of blocks in projector: 384 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 254 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (654, 638), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (94, 90), data: True |-- (254, 250), data: True |-- (304, 296), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:15:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:15:44]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.401184300820079 0.000000000000000 0.000000000000000 b -3.200592150410039 5.543588218816318 0.000000000000000 c 0.000000000000000 0.000000000000000 13.397181979999999 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.66658817376259 30.974 2 P 0.66666666666667 0.33333333333333 0.83341182623741 30.974 3 P 0.33333333333333 0.66666666666667 0.33341182623741 30.974 4 P 0.33333333333333 0.66666666666667 0.16658817376259 30.974 5 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 6 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 7 Se 0.67350639975674 0.68987994273112 0.11870934140076 78.960 8 Se 0.01637354297438 0.68987994273112 0.38129065859924 78.960 9 Se 0.01637354297438 0.32649360024326 0.11870934140076 78.960 10 Se 0.32649360024326 0.31012005726888 0.88129065859924 78.960 11 Se 0.68987994273112 0.01637354297438 0.88129065859924 78.960 12 Se 0.32649360024326 0.01637354297438 0.61870934140076 78.960 13 Se 0.68987994273112 0.67350639975674 0.61870934140076 78.960 14 Se 0.98362645702562 0.31012005726888 0.61870934140076 78.960 15 Se 0.31012005726888 0.98362645702562 0.11870934140076 78.960 16 Se 0.67350639975674 0.98362645702562 0.38129065859924 78.960 17 Se 0.98362645702562 0.67350639975674 0.88129065859924 78.960 18 Se 0.31012005726888 0.32649360024326 0.38129065859924 78.960 19 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 20 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.802368601640158 0.000000000000000 0.000000000000000 b -6.401184300820078 11.087176437632635 0.000000000000000 c 0.000000000000000 0.000000000000000 13.397181979999999 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.66658817376259 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.66658817376259 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.66658817376259 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.66658817376259 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.83341182623741 30.974 > 5 6 P 0.83333333333333 0.16666666666667 0.83341182623741 30.974 > 5 7 P 0.33333333333333 0.66666666666667 0.83341182623741 30.974 > 5 8 P 0.83333333333333 0.66666666666667 0.83341182623741 30.974 > 5 9 P 0.16666666666667 0.33333333333333 0.33341182623741 30.974 > 9 10 P 0.66666666666667 0.33333333333333 0.33341182623741 30.974 > 9 11 P 0.16666666666667 0.83333333333333 0.33341182623741 30.974 > 9 12 P 0.66666666666667 0.83333333333333 0.33341182623741 30.974 > 9 13 P 0.16666666666667 0.33333333333333 0.16658817376259 30.974 > 13 14 P 0.66666666666667 0.33333333333333 0.16658817376259 30.974 > 13 15 P 0.16666666666667 0.83333333333333 0.16658817376259 30.974 > 13 16 P 0.66666666666667 0.83333333333333 0.16658817376259 30.974 > 13 17 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 > 17 18 Sc 0.50000000000000 0.00000000000000 0.25000000000000 44.956 > 17 19 Sc 0.00000000000000 0.50000000000000 0.25000000000000 44.956 > 17 20 Sc 0.50000000000000 0.50000000000000 0.25000000000000 44.956 > 17 21 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 > 21 22 Sc 0.50000000000000 0.00000000000000 0.75000000000000 44.956 > 21 23 Sc 0.00000000000000 0.50000000000000 0.75000000000000 44.956 > 21 24 Sc 0.50000000000000 0.50000000000000 0.75000000000000 44.956 > 21 25 Se 0.33675319987837 0.34493997136556 0.11870934140076 78.960 > 25 26 Se 0.83675319987837 0.34493997136556 0.11870934140076 78.960 > 25 27 Se 0.33675319987837 0.84493997136556 0.11870934140076 78.960 > 25 28 Se 0.83675319987837 0.84493997136556 0.11870934140076 78.960 > 25 29 Se 0.00818677148719 0.34493997136556 0.38129065859924 78.960 > 29 30 Se 0.50818677148719 0.34493997136556 0.38129065859924 78.960 > 29 31 Se 0.00818677148719 0.84493997136556 0.38129065859924 78.960 > 29 32 Se 0.50818677148719 0.84493997136556 0.38129065859924 78.960 > 29 33 Se 0.00818677148719 0.16324680012163 0.11870934140076 78.960 > 33 34 Se 0.50818677148719 0.16324680012163 0.11870934140076 78.960 > 33 35 Se 0.00818677148719 0.66324680012163 0.11870934140076 78.960 > 33 36 Se 0.50818677148719 0.66324680012163 0.11870934140076 78.960 > 33 37 Se 0.16324680012163 0.15506002863444 0.88129065859924 78.960 > 37 38 Se 0.66324680012163 0.15506002863444 0.88129065859924 78.960 > 37 39 Se 0.16324680012163 0.65506002863444 0.88129065859924 78.960 > 37 40 Se 0.66324680012163 0.65506002863444 0.88129065859924 78.960 > 37 41 Se 0.34493997136556 0.00818677148719 0.88129065859924 78.960 > 41 42 Se 0.84493997136556 0.00818677148719 0.88129065859924 78.960 > 41 43 Se 0.34493997136556 0.50818677148719 0.88129065859924 78.960 > 41 44 Se 0.84493997136556 0.50818677148719 0.88129065859924 78.960 > 41 45 Se 0.16324680012163 0.00818677148719 0.61870934140076 78.960 > 45 46 Se 0.66324680012163 0.00818677148719 0.61870934140076 78.960 > 45 47 Se 0.16324680012163 0.50818677148719 0.61870934140076 78.960 > 45 48 Se 0.66324680012163 0.50818677148719 0.61870934140076 78.960 > 45 49 Se 0.34493997136556 0.33675319987837 0.61870934140076 78.960 > 49 50 Se 0.84493997136556 0.33675319987837 0.61870934140076 78.960 > 49 51 Se 0.34493997136556 0.83675319987837 0.61870934140076 78.960 > 49 52 Se 0.84493997136556 0.83675319987837 0.61870934140076 78.960 > 49 53 Se 0.49181322851281 0.15506002863444 0.61870934140076 78.960 > 53 54 Se 0.99181322851281 0.15506002863444 0.61870934140076 78.960 > 53 55 Se 0.49181322851281 0.65506002863444 0.61870934140076 78.960 > 53 56 Se 0.99181322851281 0.65506002863444 0.61870934140076 78.960 > 53 57 Se 0.15506002863444 0.49181322851281 0.11870934140076 78.960 > 57 58 Se 0.65506002863444 0.49181322851281 0.11870934140076 78.960 > 57 59 Se 0.15506002863444 0.99181322851281 0.11870934140076 78.960 > 57 60 Se 0.65506002863444 0.99181322851281 0.11870934140076 78.960 > 57 61 Se 0.33675319987837 0.49181322851281 0.38129065859924 78.960 > 61 62 Se 0.83675319987837 0.49181322851281 0.38129065859924 78.960 > 61 63 Se 0.33675319987837 0.99181322851281 0.38129065859924 78.960 > 61 64 Se 0.83675319987837 0.99181322851281 0.38129065859924 78.960 > 61 65 Se 0.49181322851281 0.33675319987837 0.88129065859924 78.960 > 65 66 Se 0.99181322851281 0.33675319987837 0.88129065859924 78.960 > 65 67 Se 0.49181322851281 0.83675319987837 0.88129065859924 78.960 > 65 68 Se 0.99181322851281 0.83675319987837 0.88129065859924 78.960 > 65 69 Se 0.15506002863444 0.16324680012163 0.38129065859924 78.960 > 69 70 Se 0.65506002863444 0.16324680012163 0.38129065859924 78.960 > 69 71 Se 0.15506002863444 0.66324680012163 0.38129065859924 78.960 > 69 72 Se 0.65506002863444 0.66324680012163 0.38129065859924 78.960 > 69 73 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 73 74 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 73 75 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 73 76 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 73 77 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 77 78 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 77 79 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 77 80 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.1443611 0.0000000 0.0000000 0.0000000 11.1443611 0.0000000 0.0000000 0.0000000 6.8063529 -------------------------- Born effective charges -------------------------- 1 P 2.8080118 0.6531042 0.0000000 -0.6531042 2.8080118 0.0000000 -0.0000000 0.0000000 0.2653072 2 P 2.8080118 -0.6531042 0.0000000 0.6531042 2.8080118 0.0000000 -0.0000000 0.0000000 0.2653072 3 P 2.8080118 0.6531042 0.0000000 -0.6531042 2.8080118 0.0000000 -0.0000000 0.0000000 0.2653072 4 P 2.8080118 -0.6531042 0.0000000 0.6531042 2.8080118 0.0000000 -0.0000000 0.0000000 0.2653072 5 Sc 3.5911981 0.0000000 0.0000000 0.0000000 3.5911981 0.0000000 -0.0000000 0.0000000 1.9998914 6 Sc 3.5911981 0.0000000 0.0000000 0.0000000 3.5911981 0.0000000 -0.0000000 0.0000000 1.9998914 7 Se -1.9225929 -0.3654876 -0.2908118 -0.3644422 -1.7025303 -0.2048499 -0.0734060 -0.0719931 -0.5710247 8 Se -1.9225929 0.3654876 -0.2908118 0.3644422 -1.7025303 0.2048499 -0.0734060 0.0719931 -0.5710247 9 Se -1.4414771 0.0866699 -0.0319993 0.0877152 -2.1836461 0.3542754 -0.0256448 0.0995680 -0.5710247 10 Se -1.9225929 -0.3654876 -0.2908118 -0.3644422 -1.7025303 -0.2048499 -0.0734060 -0.0719931 -0.5710247 11 Se -2.0736148 0.2772497 0.3228111 0.2782950 -1.5515084 -0.1494255 0.0990508 -0.0275749 -0.5710247 12 Se -2.0736148 -0.2772497 0.3228111 -0.2782950 -1.5515084 0.1494255 0.0990508 0.0275749 -0.5710247 13 Se -1.4414771 -0.0866699 -0.0319993 -0.0877152 -2.1836461 -0.3542754 -0.0256448 -0.0995680 -0.5710247 14 Se -1.9225929 0.3654876 -0.2908118 0.3644422 -1.7025303 0.2048499 -0.0734060 0.0719931 -0.5710247 15 Se -2.0736148 0.2772497 0.3228111 0.2782950 -1.5515084 -0.1494255 0.0990508 -0.0275749 -0.5710247 16 Se -2.0736148 -0.2772497 0.3228111 -0.2782950 -1.5515084 0.1494255 0.0990508 0.0275749 -0.5710247 17 Se -1.4414771 0.0866699 -0.0319993 0.0877152 -2.1836461 0.3542754 -0.0256448 0.0995680 -0.5710247 18 Se -1.4414771 -0.0866699 -0.0319993 -0.0877152 -2.1836461 -0.3542754 -0.0256448 -0.0995680 -0.5710247 19 Ag 1.6681478 0.0000000 0.0000000 0.0000000 1.6681478 0.0000000 -0.0000000 0.0000000 0.8956423 20 Ag 1.6681478 0.0000000 0.0000000 0.0000000 1.6681478 0.0000000 -0.0000000 0.0000000 0.8956423 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000035 (xyx) -0.00000035 (xyx) -0.00000035 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000014 (xy) -0.00000014 (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 00:15:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:15:53]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.401184300820079 0.000000000000000 0.000000000000000 b -3.200592150410039 5.543588218816318 0.000000000000000 c 0.000000000000000 0.000000000000000 13.397181979999999 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.66658817376259 30.974 2 P 0.66666666666667 0.33333333333333 0.83341182623741 30.974 3 P 0.33333333333333 0.66666666666667 0.33341182623741 30.974 4 P 0.33333333333333 0.66666666666667 0.16658817376259 30.974 5 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 6 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 7 Se 0.67350639975674 0.68987994273112 0.11870934140076 78.960 8 Se 0.01637354297438 0.68987994273112 0.38129065859924 78.960 9 Se 0.01637354297438 0.32649360024326 0.11870934140076 78.960 10 Se 0.32649360024326 0.31012005726888 0.88129065859924 78.960 11 Se 0.68987994273112 0.01637354297438 0.88129065859924 78.960 12 Se 0.32649360024326 0.01637354297438 0.61870934140076 78.960 13 Se 0.68987994273112 0.67350639975674 0.61870934140076 78.960 14 Se 0.98362645702562 0.31012005726888 0.61870934140076 78.960 15 Se 0.31012005726888 0.98362645702562 0.11870934140076 78.960 16 Se 0.67350639975674 0.98362645702562 0.38129065859924 78.960 17 Se 0.98362645702562 0.67350639975674 0.88129065859924 78.960 18 Se 0.31012005726888 0.32649360024326 0.38129065859924 78.960 19 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 20 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.802368601640158 0.000000000000000 0.000000000000000 b -6.401184300820078 11.087176437632635 0.000000000000000 c 0.000000000000000 0.000000000000000 13.397181979999999 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.66658817376259 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.66658817376259 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.66658817376259 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.66658817376259 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.83341182623741 30.974 > 5 6 P 0.83333333333333 0.16666666666667 0.83341182623741 30.974 > 5 7 P 0.33333333333333 0.66666666666667 0.83341182623741 30.974 > 5 8 P 0.83333333333333 0.66666666666667 0.83341182623741 30.974 > 5 9 P 0.16666666666667 0.33333333333333 0.33341182623741 30.974 > 9 10 P 0.66666666666667 0.33333333333333 0.33341182623741 30.974 > 9 11 P 0.16666666666667 0.83333333333333 0.33341182623741 30.974 > 9 12 P 0.66666666666667 0.83333333333333 0.33341182623741 30.974 > 9 13 P 0.16666666666667 0.33333333333333 0.16658817376259 30.974 > 13 14 P 0.66666666666667 0.33333333333333 0.16658817376259 30.974 > 13 15 P 0.16666666666667 0.83333333333333 0.16658817376259 30.974 > 13 16 P 0.66666666666667 0.83333333333333 0.16658817376259 30.974 > 13 17 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 > 17 18 Sc 0.50000000000000 0.00000000000000 0.25000000000000 44.956 > 17 19 Sc 0.00000000000000 0.50000000000000 0.25000000000000 44.956 > 17 20 Sc 0.50000000000000 0.50000000000000 0.25000000000000 44.956 > 17 21 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 > 21 22 Sc 0.50000000000000 0.00000000000000 0.75000000000000 44.956 > 21 23 Sc 0.00000000000000 0.50000000000000 0.75000000000000 44.956 > 21 24 Sc 0.50000000000000 0.50000000000000 0.75000000000000 44.956 > 21 25 Se 0.33675319987837 0.34493997136556 0.11870934140076 78.960 > 25 26 Se 0.83675319987837 0.34493997136556 0.11870934140076 78.960 > 25 27 Se 0.33675319987837 0.84493997136556 0.11870934140076 78.960 > 25 28 Se 0.83675319987837 0.84493997136556 0.11870934140076 78.960 > 25 29 Se 0.00818677148719 0.34493997136556 0.38129065859924 78.960 > 29 30 Se 0.50818677148719 0.34493997136556 0.38129065859924 78.960 > 29 31 Se 0.00818677148719 0.84493997136556 0.38129065859924 78.960 > 29 32 Se 0.50818677148719 0.84493997136556 0.38129065859924 78.960 > 29 33 Se 0.00818677148719 0.16324680012163 0.11870934140076 78.960 > 33 34 Se 0.50818677148719 0.16324680012163 0.11870934140076 78.960 > 33 35 Se 0.00818677148719 0.66324680012163 0.11870934140076 78.960 > 33 36 Se 0.50818677148719 0.66324680012163 0.11870934140076 78.960 > 33 37 Se 0.16324680012163 0.15506002863444 0.88129065859924 78.960 > 37 38 Se 0.66324680012163 0.15506002863444 0.88129065859924 78.960 > 37 39 Se 0.16324680012163 0.65506002863444 0.88129065859924 78.960 > 37 40 Se 0.66324680012163 0.65506002863444 0.88129065859924 78.960 > 37 41 Se 0.34493997136556 0.00818677148719 0.88129065859924 78.960 > 41 42 Se 0.84493997136556 0.00818677148719 0.88129065859924 78.960 > 41 43 Se 0.34493997136556 0.50818677148719 0.88129065859924 78.960 > 41 44 Se 0.84493997136556 0.50818677148719 0.88129065859924 78.960 > 41 45 Se 0.16324680012163 0.00818677148719 0.61870934140076 78.960 > 45 46 Se 0.66324680012163 0.00818677148719 0.61870934140076 78.960 > 45 47 Se 0.16324680012163 0.50818677148719 0.61870934140076 78.960 > 45 48 Se 0.66324680012163 0.50818677148719 0.61870934140076 78.960 > 45 49 Se 0.34493997136556 0.33675319987837 0.61870934140076 78.960 > 49 50 Se 0.84493997136556 0.33675319987837 0.61870934140076 78.960 > 49 51 Se 0.34493997136556 0.83675319987837 0.61870934140076 78.960 > 49 52 Se 0.84493997136556 0.83675319987837 0.61870934140076 78.960 > 49 53 Se 0.49181322851281 0.15506002863444 0.61870934140076 78.960 > 53 54 Se 0.99181322851281 0.15506002863444 0.61870934140076 78.960 > 53 55 Se 0.49181322851281 0.65506002863444 0.61870934140076 78.960 > 53 56 Se 0.99181322851281 0.65506002863444 0.61870934140076 78.960 > 53 57 Se 0.15506002863444 0.49181322851281 0.11870934140076 78.960 > 57 58 Se 0.65506002863444 0.49181322851281 0.11870934140076 78.960 > 57 59 Se 0.15506002863444 0.99181322851281 0.11870934140076 78.960 > 57 60 Se 0.65506002863444 0.99181322851281 0.11870934140076 78.960 > 57 61 Se 0.33675319987837 0.49181322851281 0.38129065859924 78.960 > 61 62 Se 0.83675319987837 0.49181322851281 0.38129065859924 78.960 > 61 63 Se 0.33675319987837 0.99181322851281 0.38129065859924 78.960 > 61 64 Se 0.83675319987837 0.99181322851281 0.38129065859924 78.960 > 61 65 Se 0.49181322851281 0.33675319987837 0.88129065859924 78.960 > 65 66 Se 0.99181322851281 0.33675319987837 0.88129065859924 78.960 > 65 67 Se 0.49181322851281 0.83675319987837 0.88129065859924 78.960 > 65 68 Se 0.99181322851281 0.83675319987837 0.88129065859924 78.960 > 65 69 Se 0.15506002863444 0.16324680012163 0.38129065859924 78.960 > 69 70 Se 0.65506002863444 0.16324680012163 0.38129065859924 78.960 > 69 71 Se 0.15506002863444 0.66324680012163 0.38129065859924 78.960 > 69 72 Se 0.65506002863444 0.66324680012163 0.38129065859924 78.960 > 69 73 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 73 74 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 73 75 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 73 76 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 73 77 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 77 78 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 77 79 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 77 80 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.1443611 0.0000000 0.0000000 0.0000000 11.1443611 0.0000000 0.0000000 0.0000000 6.8063529 -------------------------- Born effective charges -------------------------- 1 P 2.8080118 0.6531042 0.0000000 -0.6531042 2.8080118 0.0000000 -0.0000000 0.0000000 0.2653072 2 P 2.8080118 -0.6531042 0.0000000 0.6531042 2.8080118 0.0000000 -0.0000000 0.0000000 0.2653072 3 P 2.8080118 0.6531042 0.0000000 -0.6531042 2.8080118 0.0000000 -0.0000000 0.0000000 0.2653072 4 P 2.8080118 -0.6531042 0.0000000 0.6531042 2.8080118 0.0000000 -0.0000000 0.0000000 0.2653072 5 Sc 3.5911981 0.0000000 0.0000000 0.0000000 3.5911981 0.0000000 -0.0000000 0.0000000 1.9998914 6 Sc 3.5911981 0.0000000 0.0000000 0.0000000 3.5911981 0.0000000 -0.0000000 0.0000000 1.9998914 7 Se -1.9225929 -0.3654876 -0.2908118 -0.3644422 -1.7025303 -0.2048499 -0.0734060 -0.0719931 -0.5710247 8 Se -1.9225929 0.3654876 -0.2908118 0.3644422 -1.7025303 0.2048499 -0.0734060 0.0719931 -0.5710247 9 Se -1.4414771 0.0866699 -0.0319993 0.0877152 -2.1836461 0.3542754 -0.0256448 0.0995680 -0.5710247 10 Se -1.9225929 -0.3654876 -0.2908118 -0.3644422 -1.7025303 -0.2048499 -0.0734060 -0.0719931 -0.5710247 11 Se -2.0736148 0.2772497 0.3228111 0.2782950 -1.5515084 -0.1494255 0.0990508 -0.0275749 -0.5710247 12 Se -2.0736148 -0.2772497 0.3228111 -0.2782950 -1.5515084 0.1494255 0.0990508 0.0275749 -0.5710247 13 Se -1.4414771 -0.0866699 -0.0319993 -0.0877152 -2.1836461 -0.3542754 -0.0256448 -0.0995680 -0.5710247 14 Se -1.9225929 0.3654876 -0.2908118 0.3644422 -1.7025303 0.2048499 -0.0734060 0.0719931 -0.5710247 15 Se -2.0736148 0.2772497 0.3228111 0.2782950 -1.5515084 -0.1494255 0.0990508 -0.0275749 -0.5710247 16 Se -2.0736148 -0.2772497 0.3228111 -0.2782950 -1.5515084 0.1494255 0.0990508 0.0275749 -0.5710247 17 Se -1.4414771 0.0866699 -0.0319993 0.0877152 -2.1836461 0.3542754 -0.0256448 0.0995680 -0.5710247 18 Se -1.4414771 -0.0866699 -0.0319993 -0.0877152 -2.1836461 -0.3542754 -0.0256448 -0.0995680 -0.5710247 19 Ag 1.6681478 0.0000000 0.0000000 0.0000000 1.6681478 0.0000000 -0.0000000 0.0000000 0.8956423 20 Ag 1.6681478 0.0000000 0.0000000 0.0000000 1.6681478 0.0000000 -0.0000000 0.0000000 0.8956423 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000035 (xyx) -0.00000035 (xyx) -0.00000035 (xxy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 4 ] 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: 0.53, Number of G-points: 309, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/43) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 43 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 0.525 ( 0.000 0.000 0.000) 0.000 0.525 ( 0.000 0.000 0.000) 0.000 0.625 ( 0.000 0.000 0.000) 0.000 0.625 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 0.845 ( 0.000 0.000 0.000) 0.000 0.903 ( 0.000 0.000 0.000) 0.000 1.052 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.431 ( 0.000 0.000 0.000) 0.000 2.996 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.324 ( 0.000 0.000 0.000) 0.000 3.324 ( 0.000 0.000 0.000) 0.000 3.362 ( 0.000 0.000 0.000) 0.000 3.362 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.023 ( 0.000 0.000 0.000) 0.000 4.023 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.483 ( 0.000 0.000 0.000) 0.000 4.511 ( 0.000 0.000 0.000) 0.000 4.511 ( 0.000 0.000 0.000) 0.000 4.533 ( 0.000 0.000 0.000) 0.000 4.533 ( 0.000 0.000 0.000) 0.000 6.251 ( 0.000 0.000 0.000) 0.000 6.261 ( 0.000 0.000 0.000) 0.000 6.728 ( 0.000 0.000 0.000) 0.000 6.728 ( 0.000 0.000 0.000) 0.000 6.756 ( 0.000 0.000 0.000) 0.000 6.756 ( 0.000 0.000 0.000) 0.000 7.674 ( 0.000 0.000 0.000) 0.000 7.726 ( 0.000 0.000 0.000) 0.000 9.465 ( 0.000 0.000 0.000) 0.000 9.530 ( 0.000 0.000 0.000) 0.000 12.732 ( 0.000 0.000 0.000) 0.000 12.732 ( 0.000 0.000 0.000) 0.000 12.738 ( 0.000 0.000 0.000) 0.000 12.738 ( 0.000 0.000 0.000) 0.000 12.910 ( 0.000 0.000 0.000) 0.000 12.910 ( 0.000 0.000 0.000) 0.000 12.972 ( 0.000 0.000 0.000) 0.000 12.972 ( 0.000 0.000 0.000) 0.000 14.096 ( 0.000 0.000 0.000) 0.000 14.130 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/43) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.118 ( 5.562 3.211 0.000) 6.423 0.365 ( 9.805 5.661 0.000) 11.322 0.514 ( -0.257 -0.148 0.000) 0.297 0.582 ( 7.179 4.145 0.000) 8.289 0.643 ( 8.638 4.987 0.000) 9.974 0.676 ( 4.230 2.442 0.000) 4.884 0.813 ( -0.734 -0.424 0.000) 0.847 0.899 ( 8.023 4.632 0.000) 9.264 0.919 ( 22.779 13.151 0.000) 26.303 0.947 ( 4.815 2.780 0.000) 5.560 1.089 ( 3.992 2.305 0.000) 4.610 1.090 ( 22.535 13.011 0.000) 26.022 2.136 ( 3.493 2.017 0.000) 4.033 2.137 ( -0.917 -0.529 0.000) 1.058 2.174 ( 5.605 3.236 0.000) 6.472 2.193 ( 3.810 2.200 0.000) 4.399 2.357 ( 4.784 2.762 0.000) 5.524 2.404 ( -1.781 -1.028 0.000) 2.056 2.901 ( -6.928 -4.000 0.000) 8.000 2.961 ( -6.497 -3.751 0.000) 7.502 3.117 ( -1.379 -0.796 0.000) 1.592 3.151 ( -3.600 -2.079 0.000) 4.157 3.160 ( 0.722 0.417 0.000) 0.834 3.224 ( 1.216 0.702 0.000) 1.405 3.308 ( -0.107 -0.062 0.000) 0.124 3.329 ( 0.497 0.287 0.000) 0.574 3.384 ( 1.101 0.636 0.000) 1.272 3.500 ( 0.686 0.396 0.000) 0.792 3.827 ( -9.390 -5.421 0.000) 10.842 3.889 ( -9.173 -5.296 0.000) 10.592 3.994 ( -1.786 -1.031 0.000) 2.062 3.998 ( -1.727 -0.997 0.000) 1.994 4.096 ( -0.686 -0.396 0.000) 0.793 4.115 ( 1.781 1.028 0.000) 2.056 4.425 ( -0.596 -0.344 0.000) 0.688 4.452 ( -1.849 -1.067 0.000) 2.135 4.542 ( 1.049 0.606 0.000) 1.211 4.553 ( 1.732 1.000 0.000) 2.000 4.594 ( 5.835 3.369 0.000) 6.738 4.616 ( 5.335 3.080 0.000) 6.160 6.234 ( -1.407 -0.812 0.000) 1.624 6.245 ( -1.326 -0.765 0.000) 1.531 6.744 ( 1.334 0.770 0.000) 1.540 6.771 ( 1.232 0.711 0.000) 1.422 6.831 ( 5.641 3.257 0.000) 6.513 7.241 ( -0.557 -0.322 0.000) 0.643 7.670 ( -0.552 -0.319 0.000) 0.637 7.716 ( -1.030 -0.595 0.000) 1.190 9.391 ( -5.975 -3.450 0.000) 6.900 9.428 ( -7.928 -4.577 0.000) 9.154 12.767 ( 2.853 1.647 0.000) 3.294 12.780 ( 3.411 1.970 0.000) 3.939 12.809 ( 5.531 3.193 0.000) 6.386 12.918 ( 0.783 0.452 0.000) 0.904 12.947 ( 3.140 1.813 0.000) 3.626 12.984 ( 4.097 2.365 0.000) 4.731 13.009 ( 2.625 1.516 0.000) 3.031 13.193 ( 2.522 1.456 0.000) 2.912 14.097 ( 0.120 0.069 0.000) 0.138 14.127 ( -0.269 -0.155 0.000) 0.311 ======================= Grid point 2 (3/43) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( 6.146 3.549 0.000) 7.097 0.437 ( 0.087 0.050 0.000) 0.101 0.549 ( 3.175 1.833 0.000) 3.666 0.688 ( 3.702 2.138 0.000) 4.275 0.692 ( -0.981 -0.567 0.000) 1.133 0.739 ( 2.331 1.346 0.000) 2.692 0.926 ( 7.193 4.153 0.000) 8.306 1.086 ( 6.640 3.833 0.000) 7.667 1.125 ( 10.569 6.102 0.000) 12.204 1.262 ( 9.287 5.362 0.000) 10.724 1.537 ( 24.298 14.029 0.000) 28.057 1.630 ( 21.583 12.461 0.000) 24.922 2.096 ( -2.040 -1.178 0.000) 2.356 2.240 ( -1.733 -1.000 0.000) 2.001 2.260 ( 7.243 4.182 0.000) 8.364 2.319 ( 7.171 4.140 0.000) 8.280 2.425 ( 4.972 2.871 0.000) 5.741 2.492 ( 5.925 3.421 0.000) 6.841 2.715 ( -8.399 -4.849 0.000) 9.698 2.791 ( -7.717 -4.455 0.000) 8.910 3.018 ( -7.340 -4.238 0.000) 8.475 3.050 ( -4.181 -2.414 0.000) 4.828 3.156 ( -1.050 -0.606 0.000) 1.213 3.216 ( -1.604 -0.926 0.000) 1.853 3.319 ( -0.172 -0.099 0.000) 0.198 3.340 ( 0.157 0.091 0.000) 0.182 3.383 ( -2.238 -1.292 0.000) 2.584 3.501 ( -0.965 -0.557 0.000) 1.114 3.653 ( -4.348 -2.510 0.000) 5.021 3.698 ( -5.118 -2.955 0.000) 5.910 3.954 ( -1.170 -0.675 0.000) 1.351 3.965 ( -0.793 -0.458 0.000) 0.916 4.085 ( -0.188 -0.108 0.000) 0.217 4.133 ( 0.107 0.062 0.000) 0.124 4.398 ( -1.741 -1.005 0.000) 2.010 4.413 ( -1.366 -0.789 0.000) 1.577 4.568 ( 1.120 0.647 0.000) 1.293 4.597 ( 1.857 1.072 0.000) 2.145 4.722 ( 4.198 2.424 0.000) 4.847 4.730 ( 4.469 2.580 0.000) 5.160 6.189 ( -2.386 -1.377 0.000) 2.755 6.202 ( -2.301 -1.328 0.000) 2.657 6.784 ( 2.020 1.166 0.000) 2.333 6.807 ( 1.790 1.034 0.000) 2.067 6.970 ( 5.595 3.230 0.000) 6.461 7.224 ( -0.872 -0.503 0.000) 1.006 7.636 ( -2.696 -1.556 0.000) 3.113 7.666 ( -3.534 -2.041 0.000) 4.081 9.219 ( -8.948 -5.166 0.000) 10.332 9.222 ( -7.770 -4.486 0.000) 8.972 12.854 ( 4.324 2.496 0.000) 4.993 12.881 ( 4.879 2.817 0.000) 5.633 12.944 ( 1.397 0.806 0.000) 1.613 12.957 ( 6.513 3.761 0.000) 7.521 13.045 ( 4.888 2.822 0.000) 5.644 13.068 ( 2.113 1.220 0.000) 2.440 13.107 ( 6.158 3.555 0.000) 7.110 13.267 ( 3.586 2.070 0.000) 4.141 14.101 ( 0.196 0.113 0.000) 0.227 14.119 ( -0.302 -0.174 0.000) 0.349 ======================= Grid point 3 (4/43) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 3.445 1.989 0.000) 3.978 0.461 ( 1.810 1.045 0.000) 2.090 0.661 ( 5.976 3.450 0.000) 6.901 0.715 ( 3.699 2.135 0.000) 4.271 0.754 ( 1.955 1.129 0.000) 2.258 0.780 ( 1.285 0.742 0.000) 1.484 1.092 ( 6.844 3.952 0.000) 7.903 1.226 ( 5.489 3.169 0.000) 6.339 1.318 ( 4.561 2.633 0.000) 5.267 1.416 ( 3.216 1.857 0.000) 3.713 1.924 ( 8.838 5.102 0.000) 10.205 2.002 ( 8.892 5.134 0.000) 10.268 2.060 ( -1.321 -0.763 0.000) 1.525 2.176 ( -2.473 -1.428 0.000) 2.855 2.445 ( 4.814 2.779 0.000) 5.558 2.512 ( 5.786 3.341 0.000) 6.681 2.561 ( 5.743 3.316 0.000) 6.631 2.588 ( 1.889 1.091 0.000) 2.182 2.601 ( 3.138 1.812 0.000) 3.623 2.664 ( 1.057 0.610 0.000) 1.220 2.856 ( -5.417 -3.128 0.000) 6.255 2.943 ( -4.408 -2.545 0.000) 5.090 3.112 ( -2.832 -1.635 0.000) 3.270 3.167 ( -2.276 -1.314 0.000) 2.629 3.265 ( -4.149 -2.395 0.000) 4.791 3.284 ( -4.385 -2.532 0.000) 5.064 3.330 ( -0.995 -0.575 0.000) 1.149 3.453 ( -2.959 -1.708 0.000) 3.416 3.639 ( 1.742 1.005 0.000) 2.011 3.671 ( 1.203 0.694 0.000) 1.389 3.946 ( 0.557 0.322 0.000) 0.643 3.972 ( 1.149 0.664 0.000) 1.327 4.092 ( 0.855 0.494 0.000) 0.987 4.132 ( 0.005 0.003 0.000) 0.006 4.357 ( -1.570 -0.906 0.000) 1.812 4.381 ( -1.489 -0.860 0.000) 1.720 4.593 ( 0.982 0.567 0.000) 1.134 4.633 ( 1.221 0.705 0.000) 1.410 4.788 ( 1.826 1.054 0.000) 2.109 4.808 ( 2.136 1.233 0.000) 2.466 6.131 ( -2.403 -1.388 0.000) 2.775 6.145 ( -2.398 -1.384 0.000) 2.769 6.831 ( 1.845 1.065 0.000) 2.131 6.847 ( 1.536 0.887 0.000) 1.774 7.072 ( 3.215 1.856 0.000) 3.712 7.203 ( -0.803 -0.464 0.000) 0.927 7.544 ( -4.901 -2.829 0.000) 5.659 7.554 ( -5.663 -3.269 0.000) 6.539 9.053 ( -5.069 -2.927 0.000) 5.854 9.068 ( -5.098 -2.943 0.000) 5.886 12.938 ( 2.160 1.247 0.000) 2.495 12.986 ( 3.596 2.076 0.000) 4.152 12.992 ( 3.461 1.998 0.000) 3.996 13.091 ( 4.855 2.803 0.000) 5.606 13.100 ( 0.669 0.386 0.000) 0.773 13.151 ( 3.823 2.207 0.000) 4.414 13.247 ( 5.475 3.161 0.000) 6.322 13.344 ( 2.766 1.597 0.000) 3.193 14.103 ( -0.110 -0.063 0.000) 0.127 14.117 ( 0.186 0.107 0.000) 0.214 ======================= Grid point 4 (5/43) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 1.277 0.737 0.000) 1.475 0.492 ( 0.707 0.408 0.000) 0.816 0.780 ( 3.945 2.278 0.000) 4.555 0.781 ( 0.467 0.269 0.000) 0.539 0.799 ( 0.329 0.190 0.000) 0.380 0.838 ( 4.137 2.389 0.000) 4.778 1.194 ( 1.478 0.853 0.000) 1.707 1.288 ( -0.728 -0.420 0.000) 0.841 1.384 ( 2.392 1.381 0.000) 2.762 1.450 ( 1.095 0.632 0.000) 1.264 2.006 ( -2.678 -1.546 0.000) 3.093 2.010 ( 0.529 0.305 0.000) 0.611 2.079 ( 0.300 0.173 0.000) 0.347 2.147 ( -0.358 -0.206 0.000) 0.413 2.457 ( 0.024 0.014 0.000) 0.028 2.499 ( -1.291 -0.745 0.000) 1.491 2.624 ( -0.248 -0.143 0.000) 0.287 2.671 ( 2.740 1.582 0.000) 3.164 2.782 ( 7.865 4.541 0.000) 9.081 2.803 ( 0.200 0.116 0.000) 0.232 2.855 ( 7.575 4.373 0.000) 8.747 2.878 ( -1.138 -0.657 0.000) 1.314 3.037 ( -2.363 -1.364 0.000) 2.728 3.108 ( -3.252 -1.878 0.000) 3.755 3.185 ( -1.928 -1.113 0.000) 2.226 3.205 ( -2.275 -1.313 0.000) 2.627 3.307 ( -0.553 -0.319 0.000) 0.638 3.385 ( -2.301 -1.329 0.000) 2.657 3.677 ( 1.070 0.618 0.000) 1.235 3.696 ( 0.551 0.318 0.000) 0.636 3.971 ( 1.126 0.650 0.000) 1.300 3.995 ( 0.486 0.281 0.000) 0.562 4.115 ( 0.770 0.444 0.000) 0.889 4.136 ( 0.236 0.136 0.000) 0.272 4.334 ( -0.271 -0.157 0.000) 0.313 4.348 ( -1.177 -0.679 0.000) 1.359 4.611 ( 0.488 0.282 0.000) 0.564 4.651 ( 0.328 0.190 0.000) 0.379 4.814 ( 0.558 0.322 0.000) 0.644 4.835 ( 0.369 0.213 0.000) 0.426 6.089 ( -1.050 -0.606 0.000) 1.212 6.102 ( -1.077 -0.622 0.000) 1.244 6.863 ( 0.829 0.479 0.000) 0.957 6.873 ( 0.625 0.361 0.000) 0.721 7.120 ( 0.996 0.575 0.000) 1.150 7.190 ( -0.337 -0.195 0.000) 0.389 7.442 ( -2.975 -1.718 0.000) 3.436 7.445 ( -2.786 -1.608 0.000) 3.217 8.982 ( -1.308 -0.755 0.000) 1.511 8.992 ( -1.571 -0.907 0.000) 1.814 12.962 ( 0.385 0.222 0.000) 0.445 13.051 ( 1.663 0.960 0.000) 1.920 13.065 ( 2.270 1.311 0.000) 2.621 13.100 ( -0.650 -0.375 0.000) 0.750 13.173 ( 1.973 1.139 0.000) 2.278 13.209 ( 1.186 0.685 0.000) 1.369 13.344 ( 2.534 1.463 0.000) 2.926 13.385 ( 0.630 0.364 0.000) 0.728 14.099 ( -0.095 -0.055 0.000) 0.109 14.123 ( 0.184 0.106 0.000) 0.212 ======================= Grid point 10 (6/43) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 4.057 7.028 -3.942) 9.022 0.449 ( 1.352 2.342 -0.466) 2.744 0.548 ( 1.209 2.094 0.472) 2.463 0.636 ( 2.474 4.284 0.024) 4.947 0.702 ( 1.678 2.906 0.868) 3.466 0.705 ( -0.742 -1.284 0.432) 1.545 0.925 ( 6.969 12.072 2.029) 14.086 1.011 ( 3.950 6.841 -1.363) 8.016 1.119 ( 7.392 12.803 -1.891) 14.904 1.130 ( 2.727 4.724 2.122) 5.853 1.378 ( 14.591 25.273 0.032) 29.183 1.483 ( 12.117 20.987 -0.369) 24.236 2.111 ( -1.171 -2.028 0.333) 2.365 2.219 ( 3.740 6.478 -0.008) 7.480 2.236 ( 0.451 0.781 -0.210) 0.926 2.284 ( 3.583 6.205 -0.393) 7.176 2.400 ( 1.517 2.627 0.774) 3.131 2.452 ( 3.373 5.843 -0.648) 6.778 2.763 ( -5.019 -8.693 -0.176) 10.039 2.838 ( -4.358 -7.549 0.123) 8.717 3.085 ( -2.575 -4.460 0.048) 5.150 3.088 ( -2.305 -3.992 0.198) 4.613 3.167 ( -0.702 -1.217 -0.897) 1.667 3.185 ( -0.688 -1.192 0.872) 1.629 3.324 ( 0.271 0.469 0.235) 0.590 3.342 ( 0.385 0.668 1.516) 1.701 3.403 ( 0.403 0.699 -0.067) 0.809 3.485 ( -1.410 -2.442 -2.029) 3.474 3.681 ( -4.255 -7.370 0.442) 8.522 3.746 ( -4.515 -7.821 0.173) 9.032 3.955 ( -0.836 -1.448 -0.062) 1.673 3.959 ( -0.896 -1.551 -0.094) 1.794 4.094 ( -0.240 -0.415 0.513) 0.702 4.131 ( 0.234 0.406 -0.421) 0.630 4.419 ( -0.195 -0.338 0.575) 0.695 4.425 ( -0.862 -1.494 -0.513) 1.799 4.572 ( 1.155 2.001 -0.068) 2.312 4.576 ( 0.916 1.586 0.162) 1.838 4.693 ( 3.092 5.356 0.289) 6.191 4.699 ( 2.537 4.394 -0.108) 5.074 6.204 ( -1.218 -2.110 -0.035) 2.436 6.216 ( -1.206 -2.089 0.039) 2.413 6.774 ( 1.189 2.059 -0.226) 2.388 6.798 ( 1.086 1.880 0.217) 2.182 6.932 ( 3.383 5.859 -0.026) 6.765 7.227 ( -0.604 -1.046 -0.182) 1.221 7.650 ( -1.161 -2.012 0.139) 2.327 7.685 ( -1.600 -2.771 -0.044) 3.200 9.271 ( -4.471 -7.744 -0.216) 8.945 9.276 ( -5.380 -9.318 0.136) 10.761 12.838 ( 2.546 4.410 -0.459) 5.113 12.839 ( 2.649 4.588 0.503) 5.321 12.916 ( 3.658 6.336 -0.673) 7.347 12.942 ( 0.966 1.673 0.979) 2.166 13.010 ( 2.293 3.972 0.004) 4.587 13.044 ( 2.537 4.394 0.006) 5.074 13.084 ( 2.769 4.796 -0.527) 5.563 13.242 ( 1.814 3.142 0.093) 3.629 14.100 ( 0.117 0.203 -0.009) 0.234 14.121 ( -0.214 -0.371 0.031) 0.429 ======================= Grid point 11 (7/43) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( -1.325 7.334 -1.608) 7.624 0.471 ( 0.831 2.569 -0.043) 2.700 0.625 ( 3.808 5.713 -0.897) 6.923 0.701 ( 0.836 1.973 0.991) 2.361 0.723 ( 2.813 1.974 -0.027) 3.436 0.755 ( 2.002 0.648 0.061) 2.105 1.113 ( 1.499 13.063 -0.235) 13.151 1.205 ( 4.139 5.766 0.607) 7.124 1.273 ( 7.943 9.619 0.568) 12.487 1.387 ( 6.609 9.015 -0.402) 11.185 1.779 ( 10.966 7.132 0.889) 13.111 1.838 ( 12.300 5.927 -0.806) 13.677 2.072 ( -1.033 -1.153 -0.171) 1.557 2.179 ( -2.505 -4.874 -0.311) 5.489 2.402 ( 4.860 7.938 0.471) 9.320 2.435 ( 5.964 4.609 -0.163) 7.540 2.512 ( 5.478 7.235 0.540) 9.091 2.549 ( 3.331 1.667 -0.646) 3.780 2.615 ( -2.692 -2.328 0.554) 3.602 2.703 ( -3.501 -2.424 -0.485) 4.286 2.946 ( -7.110 -3.417 0.830) 7.932 2.985 ( -4.233 -4.416 -0.640) 6.150 3.133 ( -1.489 -1.874 -0.551) 2.456 3.155 ( -0.367 -4.401 0.724) 4.475 3.312 ( -2.970 -0.384 0.109) 2.997 3.329 ( -1.540 -1.178 0.571) 2.021 3.364 ( -4.358 -0.605 -0.664) 4.450 3.446 ( 1.492 -3.843 -0.987) 4.239 3.579 ( 0.012 -4.962 0.323) 4.973 3.628 ( -0.725 -5.229 0.448) 5.298 3.949 ( 0.247 0.953 -0.230) 1.011 3.959 ( 1.232 0.707 0.066) 1.422 4.091 ( 0.116 0.740 0.252) 0.791 4.137 ( 0.070 0.611 -0.249) 0.664 4.392 ( -1.815 0.218 -0.439) 1.880 4.408 ( -1.070 0.170 0.580) 1.229 4.601 ( 0.123 2.316 0.329) 2.343 4.624 ( 1.630 1.926 -0.258) 2.536 4.774 ( 1.969 2.580 0.246) 3.255 4.787 ( 2.592 2.957 -0.157) 3.935 6.155 ( -1.947 -1.871 -0.082) 2.701 6.166 ( -1.870 -2.075 0.087) 2.795 6.820 ( 1.471 2.268 -0.205) 2.711 6.839 ( 1.215 2.032 0.194) 2.375 7.036 ( 3.156 2.953 0.106) 4.323 7.202 ( -0.584 -1.597 -0.200) 1.712 7.579 ( -3.391 -4.253 0.074) 5.440 7.597 ( -4.041 -4.966 -0.033) 6.403 9.103 ( -5.019 -5.544 0.141) 7.480 9.117 ( -4.807 -5.241 -0.125) 7.113 12.927 ( 2.248 4.311 -0.575) 4.896 12.949 ( 4.188 3.812 0.044) 5.663 12.979 ( 1.081 2.650 1.435) 3.202 13.030 ( 3.764 2.779 -1.150) 4.818 13.105 ( 3.423 3.923 0.824) 5.272 13.128 ( 1.674 4.098 -0.410) 4.446 13.193 ( 4.307 4.220 -0.662) 6.066 13.308 ( 2.671 1.664 0.370) 3.169 14.104 ( 0.035 0.179 0.000) 0.183 14.114 ( -0.030 -0.318 0.064) 0.326 ======================= Grid point 12 (8/43) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -0.847 5.475 -0.394) 5.554 0.520 ( 0.006 4.179 0.006) 4.179 0.755 ( 3.071 5.208 0.210) 6.050 0.765 ( 1.152 -0.039 0.219) 1.173 0.779 ( 2.249 1.119 0.343) 2.536 0.802 ( 4.139 4.559 -0.716) 6.199 1.237 ( -0.890 6.817 1.083) 6.959 1.326 ( 1.821 8.653 -0.794) 8.878 1.430 ( 0.802 7.504 0.444) 7.560 1.482 ( -3.577 6.452 -0.843) 7.425 1.932 ( 4.946 -3.969 1.185) 6.451 2.017 ( 4.644 -1.046 -1.852) 5.108 2.048 ( 0.524 -1.162 -0.003) 1.275 2.103 ( 0.934 -5.129 1.038) 5.316 2.406 ( 1.810 -5.049 0.007) 5.364 2.471 ( 0.040 -5.037 0.098) 5.039 2.637 ( 1.705 2.486 0.360) 3.036 2.654 ( -0.884 1.688 -0.234) 1.920 2.721 ( 6.329 9.037 0.400) 11.040 2.776 ( 8.455 8.626 -0.355) 12.084 2.828 ( -2.673 0.163 0.570) 2.738 2.882 ( -2.217 -3.242 -1.100) 4.079 3.074 ( -2.548 -2.712 0.027) 3.722 3.096 ( -0.426 -4.876 0.282) 4.903 3.231 ( -4.142 -1.443 0.114) 4.388 3.252 ( -5.048 0.207 -0.700) 5.101 3.325 ( -1.009 0.103 0.397) 1.090 3.412 ( -1.770 -1.976 -0.189) 2.660 3.569 ( 5.151 -7.195 0.180) 8.851 3.605 ( 3.948 -7.198 -0.014) 8.210 3.975 ( 0.776 2.056 -0.125) 2.201 3.997 ( 0.851 1.984 0.010) 2.159 4.109 ( 0.618 0.985 -0.090) 1.166 4.144 ( -0.430 0.937 0.112) 1.037 4.374 ( -1.699 2.542 -0.111) 3.059 4.392 ( -1.844 1.836 0.217) 2.611 4.623 ( -0.240 2.167 0.736) 2.301 4.662 ( 0.203 2.325 -0.610) 2.413 4.819 ( 0.605 1.977 0.299) 2.089 4.839 ( 0.688 1.845 -0.318) 1.995 6.107 ( -1.696 -0.883 -0.139) 1.917 6.118 ( -1.561 -1.191 0.142) 1.968 6.863 ( 0.809 2.050 -0.144) 2.208 6.875 ( 0.548 1.776 0.136) 1.864 7.097 ( 1.934 0.501 0.156) 2.004 7.178 ( 0.032 -1.969 -0.171) 1.976 7.466 ( -3.444 -4.765 0.002) 5.879 7.468 ( -3.809 -5.052 0.004) 6.327 9.004 ( -2.328 -1.600 0.065) 2.825 9.017 ( -2.600 -1.827 -0.007) 3.178 12.976 ( -0.152 2.468 -0.135) 2.477 13.037 ( 2.043 2.480 0.745) 3.298 13.048 ( 2.433 3.596 -0.294) 4.352 13.098 ( 1.694 1.056 -1.033) 2.247 13.172 ( 0.269 3.361 1.487) 3.685 13.195 ( 2.013 2.099 -0.700) 2.992 13.298 ( 3.933 1.570 -0.615) 4.279 13.357 ( 2.108 -0.475 0.375) 2.193 14.102 ( -0.231 -0.021 0.087) 0.248 14.117 ( 0.421 -0.182 0.025) 0.459 ======================= Grid point 13 (9/43) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -2.548 4.414 -0.115) 5.098 0.542 ( -2.147 3.719 -0.156) 4.297 0.772 ( 0.624 -1.080 0.030) 1.248 0.786 ( 0.722 -1.250 0.138) 1.451 0.835 ( -1.645 2.849 0.103) 3.291 0.885 ( -1.135 1.966 0.153) 2.275 1.241 ( -2.045 3.542 1.997) 4.552 1.382 ( -5.533 9.583 -1.288) 11.140 1.477 ( -1.130 1.958 -2.781) 3.584 1.486 ( -4.791 8.298 1.428) 9.688 1.921 ( 3.213 -5.565 0.666) 6.460 2.013 ( -0.017 0.030 -0.106) 0.111 2.082 ( 0.287 -0.496 -1.579) 1.680 2.089 ( 2.808 -4.864 1.859) 5.916 2.408 ( 2.655 -4.599 0.125) 5.312 2.446 ( 2.602 -4.507 -0.129) 5.206 2.629 ( -0.313 0.542 -0.052) 0.628 2.688 ( -0.025 0.044 0.372) 0.375 2.779 ( 0.787 -1.363 -0.134) 1.580 2.837 ( 1.531 -2.652 -0.938) 3.202 2.889 ( -2.135 3.698 0.876) 4.359 2.923 ( -1.337 2.315 -0.680) 2.759 3.041 ( 1.756 -3.041 -0.169) 3.516 3.042 ( 0.113 -0.197 0.417) 0.475 3.175 ( 0.062 -0.107 1.532) 1.537 3.197 ( -1.164 2.016 -1.578) 2.812 3.319 ( -0.685 1.186 0.006) 1.370 3.379 ( -0.258 0.447 -0.126) 0.532 3.584 ( 4.890 -8.470 0.933) 9.824 3.600 ( 4.919 -8.520 -0.830) 9.874 4.005 ( -0.279 0.484 0.212) 0.597 4.007 ( -1.346 2.332 -0.361) 2.717 4.126 ( -0.319 0.552 0.010) 0.637 4.138 ( 0.002 -0.004 0.138) 0.138 4.377 ( -2.002 3.467 0.558) 4.042 4.384 ( -2.053 3.555 -0.517) 4.138 4.632 ( -0.973 1.685 0.975) 2.176 4.675 ( -1.218 2.109 -0.824) 2.571 4.834 ( -0.854 1.478 0.210) 1.720 4.853 ( -0.800 1.385 -0.261) 1.620 6.087 ( -0.215 0.372 -0.176) 0.464 6.097 ( -0.052 0.091 0.179) 0.207 6.882 ( -0.715 1.238 -0.121) 1.435 6.889 ( -0.650 1.126 0.115) 1.305 7.116 ( 0.487 -0.844 0.159) 0.987 7.168 ( 1.028 -1.781 -0.150) 2.062 7.402 ( 1.193 -2.066 -0.018) 2.385 7.405 ( 1.232 -2.134 0.011) 2.464 8.979 ( -0.219 0.380 0.015) 0.439 8.986 ( -0.175 0.303 0.053) 0.354 12.986 ( -1.140 1.975 0.076) 2.281 13.069 ( -0.467 0.809 0.466) 1.044 13.096 ( -0.713 1.235 -1.538) 2.098 13.111 ( -1.025 1.775 0.298) 2.072 13.193 ( -0.488 0.845 0.998) 1.396 13.223 ( -0.378 0.655 -0.248) 0.796 13.346 ( 0.753 -1.304 -0.527) 1.595 13.369 ( 1.003 -1.737 0.283) 2.026 14.099 ( -0.031 0.054 0.114) 0.130 14.120 ( 0.215 -0.372 0.018) 0.430 ======================= Grid point 21 (10/43) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 1.805 3.126 0.134) 3.612 0.541 ( 2.192 3.796 -0.466) 4.408 0.754 ( 0.513 0.888 0.834) 1.322 0.760 ( -0.011 -0.019 0.261) 0.261 0.769 ( 4.439 7.688 -1.846) 9.067 0.780 ( 3.104 5.377 0.655) 6.243 1.285 ( 2.288 3.963 2.747) 5.337 1.367 ( 5.166 8.948 -3.162) 10.805 1.487 ( 5.921 10.255 -0.175) 11.843 1.604 ( 5.430 9.404 1.117) 10.917 1.836 ( 0.300 0.520 0.059) 0.603 1.892 ( 1.168 2.024 -0.847) 2.485 2.049 ( -0.517 -0.896 -0.328) 1.085 2.063 ( -3.264 -5.654 0.619) 6.558 2.356 ( -3.118 -5.401 0.689) 6.274 2.441 ( -2.594 -4.493 -0.136) 5.190 2.634 ( 1.503 2.603 0.753) 3.098 2.678 ( 0.672 1.164 -0.500) 1.434 2.731 ( 5.876 10.178 0.019) 11.752 2.732 ( 6.149 10.650 -0.089) 12.298 2.868 ( -2.284 -3.956 1.018) 4.680 2.888 ( -2.628 -4.552 -1.428) 5.447 3.065 ( -1.909 -3.307 -0.237) 3.826 3.073 ( -2.359 -4.086 0.075) 4.718 3.302 ( -1.304 -2.259 0.923) 2.767 3.316 ( 0.170 0.295 0.873) 0.937 3.353 ( -0.788 -1.365 -1.963) 2.517 3.366 ( -1.468 -2.542 -1.161) 3.157 3.477 ( -2.806 -4.860 0.658) 5.650 3.500 ( -3.335 -5.776 0.656) 6.701 3.977 ( 0.880 1.524 0.167) 1.768 4.000 ( 1.678 2.906 -0.287) 3.368 4.111 ( 0.500 0.867 -0.158) 1.013 4.155 ( 0.412 0.714 0.133) 0.835 4.407 ( 0.811 1.405 -0.537) 1.709 4.418 ( 0.528 0.914 0.709) 1.272 4.642 ( 0.964 1.669 1.176) 2.258 4.676 ( 1.610 2.788 -1.082) 3.396 4.823 ( 1.324 2.293 0.499) 2.695 4.842 ( 1.363 2.360 -0.453) 2.763 6.120 ( -0.878 -1.521 -0.149) 1.762 6.126 ( -1.016 -1.759 0.155) 2.037 6.868 ( 1.338 2.317 -0.212) 2.684 6.881 ( 1.141 1.977 0.210) 2.292 7.079 ( 0.796 1.379 0.198) 1.605 7.165 ( -1.108 -1.919 -0.245) 2.229 7.471 ( -3.479 -6.025 0.019) 6.957 7.476 ( -3.760 -6.512 -0.003) 7.519 9.019 ( -1.564 -2.709 0.116) 3.131 9.033 ( -1.729 -2.995 -0.037) 3.459 13.000 ( 1.322 2.290 -0.984) 2.822 13.022 ( 2.131 3.691 0.179) 4.266 13.054 ( 2.510 4.348 1.114) 5.143 13.082 ( 1.579 2.735 0.277) 3.170 13.185 ( 1.992 3.450 -0.819) 4.067 13.201 ( 1.465 2.537 -0.160) 2.934 13.265 ( 1.647 2.853 -0.489) 3.330 13.328 ( 0.183 0.318 0.646) 0.743 14.107 ( -0.147 -0.255 0.144) 0.328 14.108 ( 0.062 0.107 0.007) 0.124 ======================= Grid point 22 (11/43) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -0.423 4.560 0.018) 4.580 0.605 ( 0.157 3.932 -0.112) 3.937 0.747 ( 0.143 -1.601 -0.008) 1.607 0.756 ( 0.585 -1.766 0.196) 1.871 0.885 ( 1.196 5.949 0.268) 6.074 0.907 ( 2.454 4.479 -0.019) 5.107 1.322 ( -1.851 3.123 3.916) 5.340 1.513 ( 1.930 6.129 -4.173) 7.662 1.592 ( -3.947 9.914 -2.341) 10.924 1.685 ( -5.197 9.256 2.256) 10.852 1.824 ( 0.322 -4.124 -1.423) 4.374 1.951 ( 4.458 -5.776 1.482) 7.445 2.024 ( 2.979 0.694 -0.278) 3.071 2.061 ( 0.278 1.373 0.938) 1.686 2.285 ( 3.427 -6.542 0.251) 7.390 2.351 ( -0.490 -7.242 -0.198) 7.261 2.647 ( -1.536 -0.513 -0.041) 1.620 2.678 ( 1.248 0.520 0.596) 1.478 2.766 ( -1.535 -2.249 -0.153) 2.727 2.801 ( -1.161 -3.593 -1.223) 3.969 2.924 ( 2.983 6.110 0.520) 6.819 2.934 ( 3.948 4.468 -0.076) 5.962 3.008 ( -0.771 -2.208 0.127) 2.342 3.032 ( -0.387 -0.043 -0.315) 0.501 3.222 ( -4.103 0.400 1.180) 4.288 3.266 ( -5.198 0.469 -1.592) 5.456 3.338 ( 0.301 1.037 0.084) 1.083 3.377 ( 1.675 -1.949 -0.342) 2.593 3.404 ( 3.223 -7.859 0.484) 8.508 3.429 ( 2.471 -8.597 0.113) 8.946 4.007 ( 0.672 1.150 0.176) 1.344 4.050 ( 0.064 2.907 -0.233) 2.917 4.124 ( 0.694 0.497 -0.193) 0.875 4.150 ( -1.085 -0.549 0.243) 1.240 4.437 ( -0.526 2.958 0.215) 3.012 4.442 ( -0.276 2.585 -0.140) 2.603 4.666 ( -0.312 1.831 1.657) 2.489 4.718 ( -0.206 2.713 -1.511) 3.112 4.860 ( 0.207 1.910 0.333) 1.950 4.875 ( 0.142 1.422 -0.320) 1.465 6.097 ( -0.630 -0.123 -0.161) 0.662 6.102 ( -0.473 -0.412 0.166) 0.649 6.904 ( 0.204 1.755 -0.140) 1.772 6.910 ( 0.020 1.489 0.153) 1.497 7.098 ( 0.716 -0.135 0.180) 0.751 7.134 ( 0.095 -2.150 -0.198) 2.161 7.369 ( -1.290 -4.224 -0.005) 4.416 7.370 ( -1.177 -4.154 0.003) 4.317 8.989 ( -0.525 -0.127 0.060) 0.543 8.996 ( -0.723 -0.460 0.052) 0.859 13.028 ( -0.556 2.279 -0.561) 2.412 13.081 ( 0.902 1.943 0.624) 2.231 13.120 ( 0.177 2.909 -0.957) 3.067 13.138 ( 1.302 2.527 0.822) 2.959 13.221 ( -1.209 1.798 0.889) 2.342 13.234 ( 0.508 1.756 -0.988) 2.077 13.305 ( 1.799 -0.792 -0.707) 2.088 13.325 ( 1.053 -2.581 0.566) 2.844 14.102 ( -0.216 0.069 0.155) 0.275 14.111 ( 0.308 -0.346 0.057) 0.467 ======================= Grid point 31 (12/43) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -0.000 -0.000 0.102) 0.102 0.658 ( -0.000 -0.000 -0.176) 0.176 0.722 ( -0.189 -0.327 0.090) 0.388 0.722 ( 0.189 0.327 0.090) 0.388 0.955 ( -0.098 -0.170 0.193) 0.275 0.955 ( 0.098 0.170 0.193) 0.275 1.357 ( 0.000 0.000 5.278) 5.278 1.598 ( -0.000 -0.000 -5.855) 5.855 1.697 ( -1.106 -1.915 -1.848) 2.882 1.697 ( 1.106 1.915 -1.848) 2.882 1.875 ( -1.458 -2.525 2.124) 3.608 1.875 ( 1.458 2.525 2.124) 3.608 2.034 ( -0.000 -0.000 0.447) 0.447 2.160 ( -0.000 -0.000 0.362) 0.362 2.196 ( -0.925 -1.603 -0.108) 1.854 2.196 ( 0.925 1.603 -0.108) 1.854 2.657 ( -0.878 -1.521 0.394) 1.800 2.657 ( 0.878 1.521 0.394) 1.800 2.748 ( -0.593 -1.028 -0.939) 1.513 2.748 ( 0.593 1.028 -0.939) 1.513 2.955 ( -0.000 -0.000 0.741) 0.741 2.961 ( -0.000 -0.000 -0.494) 0.494 3.049 ( -0.957 -1.657 0.322) 1.941 3.049 ( 0.957 1.657 0.322) 1.941 3.248 ( -1.225 -2.122 -0.252) 2.463 3.248 ( 1.225 2.122 -0.252) 2.463 3.305 ( -0.000 -0.000 1.696) 1.696 3.306 ( -0.000 -0.000 -2.062) 2.062 3.363 ( -0.544 -0.942 0.141) 1.097 3.363 ( 0.544 0.942 0.141) 1.097 4.019 ( -0.000 -0.000 0.097) 0.097 4.089 ( -0.000 -0.000 0.061) 0.061 4.132 ( -0.312 -0.541 -0.058) 0.627 4.132 ( 0.312 0.541 -0.058) 0.627 4.470 ( -0.053 -0.092 0.022) 0.109 4.470 ( 0.053 0.092 0.022) 0.109 4.686 ( -0.000 -0.000 2.021) 2.021 4.749 ( -0.000 -0.000 -1.896) 1.896 4.886 ( -0.228 -0.394 0.035) 0.457 4.886 ( 0.228 0.394 0.035) 0.457 6.098 ( -0.037 -0.064 0.003) 0.074 6.098 ( 0.037 0.064 0.003) 0.074 6.925 ( -0.090 -0.156 0.018) 0.181 6.925 ( 0.090 0.156 0.018) 0.181 7.103 ( -0.415 -0.719 -0.019) 0.830 7.103 ( 0.415 0.719 -0.019) 0.830 7.322 ( -0.000 -0.000 -0.000) 0.000 7.324 ( -0.000 -0.000 -0.004) 0.004 8.991 ( -0.083 -0.143 0.067) 0.178 8.991 ( 0.083 0.143 0.067) 0.178 13.052 ( -0.000 -0.000 -1.176) 1.176 13.104 ( -0.000 -0.000 1.432) 1.432 13.160 ( -0.454 -0.786 -0.303) 0.956 13.160 ( 0.454 0.786 -0.303) 0.956 13.265 ( -0.020 -0.034 0.122) 0.128 13.265 ( 0.020 0.034 0.122) 0.128 13.266 ( 0.000 0.000 1.400) 1.400 13.281 ( -0.000 -0.000 -1.659) 1.659 14.105 ( -0.112 -0.195 0.126) 0.257 14.105 ( 0.112 0.195 0.126) 0.257 ======================= Grid point 91 (13/43) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.232 ( 0.000 -0.000 11.608) 11.608 0.232 ( 0.000 0.000 11.608) 11.608 0.353 ( 0.000 0.000 17.778) 17.778 0.504 ( 0.000 -0.000 -2.483) 2.483 0.504 ( 0.000 -0.000 -2.483) 2.483 0.635 ( 0.000 -0.000 1.133) 1.133 0.635 ( 0.000 0.000 1.133) 1.133 0.742 ( -0.000 -0.000 -3.596) 3.596 0.742 ( 0.000 0.000 -3.596) 3.596 0.804 ( 0.000 0.000 -4.871) 4.871 0.929 ( 0.000 0.000 1.017) 1.017 1.015 ( 0.000 -0.000 -3.316) 3.316 2.099 ( 0.000 -0.000 1.061) 1.061 2.099 ( 0.000 0.000 1.061) 1.061 2.141 ( 0.000 0.000 -0.712) 0.712 2.141 ( 0.000 -0.000 -0.712) 0.712 2.362 ( 0.000 0.000 1.082) 1.082 2.418 ( 0.000 -0.000 -1.284) 1.284 3.005 ( 0.000 0.000 0.970) 0.970 3.050 ( 0.000 -0.000 -0.923) 0.923 3.136 ( 0.000 0.000 0.958) 0.958 3.136 ( 0.000 0.000 0.958) 0.958 3.181 ( 0.000 -0.000 -0.869) 0.869 3.181 ( 0.000 0.000 -0.869) 0.869 3.327 ( 0.000 -0.000 0.408) 0.408 3.327 ( 0.000 0.000 0.408) 0.408 3.356 ( 0.000 -0.000 -0.614) 0.614 3.356 ( 0.000 0.000 -0.614) 0.614 4.017 ( 0.000 -0.000 0.152) 0.152 4.017 ( 0.000 0.000 0.152) 0.152 4.023 ( 0.000 -0.000 -0.044) 0.044 4.023 ( 0.000 0.000 -0.044) 0.044 4.037 ( 0.000 0.000 1.323) 1.323 4.101 ( 0.000 -0.000 -1.339) 1.339 4.439 ( 0.000 0.000 0.851) 0.851 4.476 ( 0.000 -0.000 -0.707) 0.707 4.514 ( 0.000 -0.000 0.303) 0.303 4.514 ( -0.000 0.000 0.303) 0.303 4.529 ( 0.000 -0.000 -0.338) 0.338 4.529 ( 0.000 0.000 -0.338) 0.338 6.252 ( 0.000 0.000 0.148) 0.148 6.259 ( 0.000 0.000 -0.143) 0.143 6.732 ( 0.000 -0.000 0.416) 0.416 6.732 ( 0.000 0.000 0.416) 0.416 6.752 ( 0.000 -0.000 -0.413) 0.413 6.752 ( -0.000 0.000 -0.413) 0.413 7.728 ( 0.000 0.000 0.215) 0.215 7.738 ( 0.000 -0.000 -0.214) 0.214 9.537 ( 0.000 0.000 0.727) 0.727 9.572 ( 0.000 0.000 -0.730) 0.730 12.733 ( 0.000 -0.000 0.056) 0.056 12.733 ( -0.000 0.000 0.056) 0.056 12.737 ( 0.000 0.000 -0.128) 0.128 12.737 ( 0.000 0.000 -0.128) 0.128 12.920 ( -0.000 -0.000 0.964) 0.964 12.920 ( 0.000 0.000 0.964) 0.964 12.964 ( 0.000 -0.000 -0.890) 0.890 12.964 ( 0.000 0.000 -0.890) 0.890 14.101 ( -0.000 0.000 0.514) 0.514 14.125 ( 0.000 -0.000 -0.509) 0.509 ======================= Grid point 92 (14/43) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.269 ( 3.277 -4.569 11.215) 12.545 0.410 ( 6.118 2.332 4.065) 7.707 0.502 ( -0.017 1.261 -1.208) 1.747 0.592 ( 4.717 2.510 -0.049) 5.343 0.638 ( 5.686 6.568 -0.312) 8.693 0.680 ( 1.988 3.568 -0.112) 4.086 0.778 ( 1.623 4.485 -2.877) 5.570 0.863 ( 10.791 1.137 -3.464) 11.391 0.920 ( 20.802 5.575 1.434) 21.584 0.980 ( 10.149 9.022 2.916) 13.889 1.026 ( 8.806 11.351 -3.630) 14.818 1.106 ( 17.497 6.525 -1.179) 18.711 2.140 ( 2.435 1.651 0.906) 3.078 2.162 ( 1.375 0.648 1.429) 2.086 2.178 ( 3.658 2.887 0.043) 4.660 2.188 ( 4.488 1.985 -0.417) 4.925 2.360 ( 3.552 1.381 0.358) 3.828 2.393 ( -1.464 -0.518 -1.060) 1.881 2.909 ( -6.708 -4.226 0.833) 7.972 2.951 ( -6.667 -3.377 -0.984) 7.538 3.119 ( -1.149 -1.734 0.292) 2.101 3.143 ( -3.727 -0.810 -0.683) 3.875 3.172 ( 0.822 -0.160 1.061) 1.351 3.215 ( 1.149 0.630 -0.852) 1.564 3.316 ( -0.675 0.535 0.835) 1.199 3.349 ( 0.461 2.614 1.937) 3.286 3.371 ( 0.829 1.175 -1.218) 1.884 3.463 ( 4.208 -1.117 -3.190) 5.397 3.836 ( -9.842 -4.810 0.927) 10.994 3.881 ( -9.356 -5.467 -0.881) 10.871 3.993 ( -1.730 -0.953 0.009) 1.976 3.997 ( -1.603 -1.442 -0.120) 2.159 4.100 ( -0.624 0.554 0.315) 0.892 4.113 ( 1.758 0.388 -0.252) 1.818 4.429 ( -1.085 -0.093 0.428) 1.170 4.448 ( -1.445 -1.455 -0.384) 2.086 4.543 ( 1.161 1.012 0.061) 1.541 4.550 ( 1.847 0.934 -0.271) 2.088 4.598 ( 5.353 4.138 0.427) 6.779 4.614 ( 5.796 2.548 -0.198) 6.334 6.236 ( -1.389 -0.828 0.149) 1.624 6.243 ( -1.357 -0.756 -0.171) 1.563 6.748 ( 1.520 0.417 0.399) 1.626 6.767 ( 1.057 1.056 -0.398) 1.546 6.844 ( 6.684 3.603 1.541) 7.748 7.058 ( 9.729 5.543 -12.147) 16.520 7.702 ( -2.051 -1.028 1.515) 2.750 7.717 ( -1.107 -0.689 0.051) 1.305 9.419 ( -8.171 -5.061 1.703) 9.761 9.432 ( -8.173 -4.570 0.301) 9.369 12.767 ( 2.754 1.862 0.080) 3.325 12.776 ( 3.190 1.934 -0.332) 3.745 12.818 ( 6.062 3.155 0.991) 6.905 12.905 ( 2.518 2.158 -2.144) 3.948 12.957 ( 3.723 1.759 0.736) 4.182 12.974 ( 3.630 2.870 -0.121) 4.629 13.004 ( 3.697 0.783 -0.514) 3.814 13.086 ( 7.918 4.763 -6.471) 11.280 14.101 ( 0.055 0.023 0.433) 0.437 14.122 ( -0.231 -0.116 -0.450) 0.518 ======================= Grid point 93 (15/43) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 5.389 -1.871 4.661) 7.366 0.432 ( -0.825 0.002 -0.660) 1.057 0.550 ( 3.530 1.392 0.307) 3.806 0.644 ( -0.020 1.535 -3.630) 3.941 0.706 ( 3.088 1.219 0.850) 3.427 0.738 ( 2.015 1.858 -0.376) 2.767 0.941 ( 6.956 5.006 1.690) 8.735 1.051 ( 6.800 4.328 -3.249) 8.691 1.142 ( 10.973 5.774 1.812) 12.531 1.239 ( 9.671 5.720 -2.269) 11.463 1.559 ( 23.483 14.042 2.104) 27.442 1.626 ( 21.892 11.953 -0.621) 24.951 2.116 ( -2.395 -0.988 2.035) 3.295 2.215 ( -1.643 -1.536 -2.259) 3.188 2.273 ( 6.972 4.400 1.103) 8.317 2.313 ( 7.396 3.663 -0.634) 8.277 2.436 ( 4.746 3.998 1.022) 6.289 2.483 ( 6.332 2.619 -0.962) 6.919 2.726 ( -8.193 -4.837 1.184) 9.588 2.780 ( -7.769 -4.462 -1.093) 9.026 3.025 ( -7.191 -3.316 0.591) 7.941 3.047 ( -4.355 -2.925 -0.364) 5.259 3.162 ( -0.556 -1.881 0.673) 2.074 3.204 ( -2.711 0.697 -1.164) 3.032 3.318 ( -0.241 -0.852 0.526) 1.029 3.366 ( -1.552 -0.259 -0.269) 1.597 3.379 ( -0.856 0.137 1.835) 2.030 3.482 ( 0.223 -1.762 -1.953) 2.640 3.659 ( -4.608 -2.151 0.642) 5.126 3.691 ( -5.084 -2.687 -0.687) 5.791 3.955 ( -0.892 -0.995 0.138) 1.344 3.962 ( -0.874 -0.343 -0.200) 0.960 4.092 ( -0.546 0.516 0.764) 1.072 4.127 ( 0.329 -0.499 -0.688) 0.912 4.399 ( -1.617 -1.069 0.187) 1.948 4.411 ( -1.531 -0.604 -0.279) 1.670 4.573 ( 1.185 0.841 0.472) 1.528 4.593 ( 1.822 0.943 -0.380) 2.087 4.725 ( 4.114 2.655 0.269) 4.904 4.730 ( 4.437 2.472 0.036) 5.079 6.191 ( -2.342 -1.427 0.172) 2.748 6.200 ( -2.350 -1.277 -0.212) 2.683 6.788 ( 2.136 0.892 0.346) 2.340 6.804 ( 1.686 1.299 -0.337) 2.154 6.992 ( 5.492 3.231 2.480) 6.838 7.165 ( 1.772 0.790 -5.332) 5.674 7.647 ( -3.292 -1.748 0.871) 3.828 7.665 ( -3.529 -2.117 -0.130) 4.117 9.221 ( -9.032 -4.980 0.182) 10.316 9.224 ( -8.068 -4.942 0.118) 9.462 12.855 ( 4.487 2.261 0.128) 5.026 12.872 ( 4.510 2.982 -0.717) 5.454 12.950 ( 1.045 2.288 0.595) 2.585 12.961 ( 6.580 1.731 0.292) 6.810 13.052 ( 3.168 3.065 0.438) 4.430 13.078 ( 4.437 3.608 0.510) 5.742 13.105 ( 6.712 1.410 0.652) 6.890 13.229 ( 4.702 3.139 -3.627) 6.717 14.103 ( 0.108 0.041 0.231) 0.258 14.116 ( -0.277 -0.104 -0.315) 0.432 ======================= Grid point 94 (16/43) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 3.806 0.464 1.652) 4.175 0.451 ( 1.639 1.527 -1.045) 2.471 0.660 ( 6.467 2.528 0.023) 6.944 0.695 ( 3.949 3.634 -1.607) 5.602 0.764 ( 1.879 1.001 0.758) 2.260 0.782 ( 1.563 0.759 0.036) 1.738 1.113 ( 7.457 3.718 2.023) 8.575 1.207 ( 5.808 4.927 -1.960) 7.864 1.325 ( 3.710 2.012 0.897) 4.315 1.397 ( 3.188 1.275 -1.925) 3.937 1.935 ( 7.232 6.489 1.063) 9.774 1.985 ( 8.397 2.493 -1.387) 8.869 2.083 ( -0.109 -0.172 2.028) 2.038 2.162 ( -1.525 -0.822 -1.400) 2.227 2.458 ( 4.680 2.447 1.283) 5.435 2.506 ( 5.225 3.459 -0.750) 6.311 2.568 ( 5.231 3.686 0.664) 6.434 2.593 ( 3.157 1.043 -0.095) 3.326 2.603 ( 2.148 2.514 0.760) 3.392 2.653 ( 1.661 -0.127 -1.083) 1.987 2.867 ( -5.939 -2.481 1.149) 6.539 2.929 ( -4.331 -3.634 -1.402) 5.825 3.117 ( -2.487 -1.928 0.555) 3.195 3.154 ( -2.893 -0.220 -1.154) 3.123 3.263 ( -2.392 -4.720 -0.047) 5.291 3.277 ( -5.175 -1.008 -0.598) 5.306 3.357 ( -1.702 -0.331 2.469) 3.017 3.441 ( -2.528 -1.765 -1.266) 3.332 3.644 ( 1.479 1.243 0.495) 1.995 3.666 ( 1.351 0.596 -0.451) 1.543 3.950 ( 0.871 -0.012 0.362) 0.944 3.968 ( 0.935 0.858 -0.392) 1.328 4.098 ( 0.609 0.574 0.570) 1.013 4.126 ( 0.195 -0.082 -0.625) 0.660 4.361 ( -1.336 -1.188 0.376) 1.827 4.378 ( -1.699 -0.431 -0.336) 1.785 4.599 ( 0.769 0.922 0.629) 1.355 4.628 ( 1.308 0.378 -0.584) 1.481 4.792 ( 1.688 1.365 0.424) 2.212 4.807 ( 2.231 0.924 -0.200) 2.423 6.133 ( -2.338 -1.494 0.190) 2.781 6.143 ( -2.460 -1.274 -0.228) 2.780 6.833 ( 1.899 0.874 0.254) 2.105 6.845 ( 1.494 1.071 -0.236) 1.854 7.088 ( 2.764 1.784 1.682) 3.695 7.181 ( 0.169 -0.136 -2.242) 2.253 7.547 ( -5.135 -2.919 0.254) 5.912 7.554 ( -5.605 -3.261 -0.074) 6.485 9.055 ( -5.153 -2.841 0.215) 5.888 9.065 ( -5.074 -3.031 -0.230) 5.915 12.944 ( 2.852 1.137 0.578) 3.124 12.975 ( 3.764 2.499 -1.011) 4.629 12.996 ( 1.854 2.609 0.591) 3.254 13.054 ( 3.243 -0.852 -2.243) 4.034 13.136 ( 2.866 3.873 2.432) 5.397 13.185 ( 3.855 2.098 2.459) 5.031 13.237 ( 5.901 1.984 -0.643) 6.259 13.322 ( 2.896 2.248 -2.238) 4.295 14.104 ( -0.117 -0.026 0.119) 0.169 14.114 ( 0.094 0.087 -0.319) 0.344 ======================= Grid point 95 (17/43) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 1.324 0.471 1.218) 1.860 0.485 ( 0.845 0.356 -0.764) 1.194 0.776 ( 2.144 1.303 0.199) 2.517 0.792 ( 0.914 1.192 -0.196) 1.515 0.805 ( 2.315 1.271 1.211) 2.906 0.837 ( 4.176 2.011 -0.179) 4.638 1.224 ( 0.894 1.811 3.138) 3.732 1.301 ( -0.008 -0.449 1.379) 1.450 1.364 ( 1.813 2.362 -2.106) 3.647 1.411 ( 1.232 -1.820 -3.754) 4.350 1.998 ( -2.176 0.501 -0.184) 2.241 2.016 ( 0.286 -0.152 0.107) 0.341 2.100 ( 1.301 -1.955 1.522) 2.798 2.138 ( -1.736 0.913 -0.739) 2.096 2.459 ( -0.284 -0.148 0.317) 0.451 2.491 ( -1.225 -0.679 -0.866) 1.647 2.633 ( 0.429 -0.233 0.958) 1.075 2.670 ( 2.252 1.860 -0.311) 2.937 2.791 ( 6.292 2.422 0.862) 6.797 2.808 ( 0.983 3.078 0.783) 3.325 2.846 ( 6.122 3.454 -1.096) 7.114 2.862 ( 1.281 -1.298 -1.419) 2.311 3.047 ( -2.757 -1.061 0.973) 3.110 3.096 ( -3.270 -1.355 -1.164) 3.726 3.185 ( -0.733 -3.360 0.122) 3.441 3.200 ( -3.106 0.486 -0.462) 3.177 3.326 ( -0.985 -0.261 1.776) 2.047 3.380 ( -1.885 -1.454 -0.589) 2.452 3.680 ( 0.565 1.264 0.261) 1.409 3.693 ( 0.998 -0.314 -0.298) 1.088 3.975 ( 1.269 0.238 0.385) 1.347 3.992 ( 0.460 0.614 -0.331) 0.836 4.118 ( 0.733 0.337 0.269) 0.850 4.133 ( 0.240 0.327 -0.344) 0.532 4.336 ( -0.472 -0.114 0.271) 0.556 4.347 ( -1.010 -0.671 -0.153) 1.222 4.616 ( 0.002 0.986 0.527) 1.118 4.644 ( 0.673 -0.460 -0.675) 1.058 4.819 ( 0.393 0.567 0.416) 0.805 4.833 ( 0.570 -0.063 -0.200) 0.607 6.090 ( -0.954 -0.779 0.186) 1.245 6.100 ( -1.171 -0.446 -0.218) 1.272 6.865 ( 0.870 0.343 0.162) 0.949 6.872 ( 0.592 0.491 -0.134) 0.781 7.130 ( 0.748 0.638 0.980) 1.388 7.179 ( -0.015 -0.208 -1.084) 1.104 7.443 ( -2.951 -1.731 0.047) 3.422 7.445 ( -2.840 -1.615 -0.029) 3.267 8.983 ( -1.361 -0.761 0.118) 1.563 8.990 ( -1.548 -0.865 -0.170) 1.781 12.974 ( 0.390 0.387 1.252) 1.368 13.045 ( 2.278 0.672 -1.416) 2.765 13.051 ( 0.882 1.915 -0.377) 2.141 13.073 ( 0.540 -1.200 -1.877) 2.292 13.208 ( 1.513 1.702 2.979) 3.749 13.243 ( 1.129 0.707 2.664) 2.979 13.331 ( 2.829 0.739 -1.226) 3.170 13.368 ( 0.578 0.775 -1.692) 1.948 14.101 ( -0.120 0.041 0.196) 0.233 14.118 ( 0.126 0.070 -0.508) 0.528 ======================= Grid point 101 (18/43) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( 2.249 3.896 2.923) 5.365 0.452 ( 0.697 1.207 0.609) 1.521 0.554 ( 1.113 1.928 0.170) 2.233 0.621 ( 1.618 2.802 -1.634) 3.625 0.699 ( 0.392 0.679 -0.891) 1.187 0.710 ( 1.438 2.491 -0.176) 2.882 0.981 ( 7.148 12.381 3.873) 14.812 0.997 ( 3.727 6.456 -0.052) 7.455 1.054 ( 7.912 13.704 -4.758) 16.524 1.133 ( 3.399 5.888 -1.581) 6.980 1.404 ( 14.373 24.895 2.475) 28.852 1.475 ( 12.264 21.241 -0.764) 24.539 2.137 ( -1.302 -2.255 2.241) 3.435 2.216 ( -0.602 -1.042 -1.960) 2.300 2.232 ( 3.943 6.829 1.307) 7.993 2.271 ( 3.639 6.303 -0.890) 7.332 2.418 ( 2.393 4.145 1.133) 4.919 2.432 ( 3.080 5.335 -1.399) 6.317 2.772 ( -4.777 -8.273 1.056) 9.612 2.829 ( -4.532 -7.850 -1.002) 9.120 3.084 ( -1.858 -3.217 -0.104) 3.717 3.089 ( -2.787 -4.827 -0.043) 5.574 3.156 ( -0.738 -1.279 -0.238) 1.496 3.198 ( -0.662 -1.147 0.507) 1.418 3.341 ( 0.467 0.809 1.354) 1.645 3.387 ( 0.456 0.790 2.988) 3.124 3.392 ( 0.015 0.026 -0.929) 0.929 3.429 ( -1.311 -2.271 -3.545) 4.409 3.694 ( -4.387 -7.599 0.902) 8.821 3.735 ( -4.298 -7.445 -1.336) 8.699 3.956 ( -0.911 -1.578 0.156) 1.828 3.958 ( -0.842 -1.459 -0.031) 1.685 4.107 ( -0.159 -0.276 0.863) 0.919 4.118 ( 0.120 0.207 -0.895) 0.926 4.415 ( -0.921 -1.595 -0.495) 1.908 4.429 ( -0.090 -0.157 0.463) 0.497 4.572 ( 0.934 1.617 0.038) 1.868 4.579 ( 1.150 1.992 0.084) 2.302 4.697 ( 2.778 4.812 -0.116) 5.558 4.700 ( 2.869 4.969 0.333) 5.748 6.205 ( -1.239 -2.145 0.128) 2.481 6.214 ( -1.187 -2.056 -0.165) 2.380 6.773 ( 1.150 1.992 0.208) 2.310 6.798 ( 1.123 1.945 -0.206) 2.255 6.954 ( 3.538 6.128 2.514) 7.510 7.148 ( 1.401 2.427 -6.753) 7.311 7.666 ( -1.549 -2.682 1.115) 3.292 7.684 ( -1.648 -2.855 -0.148) 3.300 9.273 ( -4.879 -8.451 0.278) 9.762 9.281 ( -5.340 -9.250 0.279) 10.684 12.828 ( 2.331 4.038 -0.457) 4.685 12.844 ( 2.620 4.538 0.050) 5.240 12.912 ( 3.087 5.347 0.181) 6.177 12.965 ( 1.742 3.017 1.254) 3.703 13.027 ( 2.667 4.619 1.749) 5.613 13.034 ( 2.351 4.072 -1.113) 4.832 13.073 ( 2.879 4.986 -0.490) 5.778 13.196 ( 3.077 5.329 -3.947) 7.310 14.102 ( 0.051 0.089 0.273) 0.291 14.118 ( -0.158 -0.273 -0.331) 0.457 ======================= Grid point 102 (19/43) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 0.809 7.084 -0.499) 7.148 0.467 ( 0.619 2.288 -0.197) 2.379 0.611 ( 2.842 4.642 -0.481) 5.464 0.683 ( 2.660 3.000 -1.581) 4.310 0.741 ( 1.738 2.279 0.815) 2.980 0.757 ( 1.831 0.683 0.113) 1.958 1.115 ( 2.075 10.997 0.327) 11.196 1.211 ( 3.467 7.840 -0.058) 8.573 1.286 ( 6.997 10.716 0.906) 12.830 1.360 ( 7.563 8.293 -2.225) 11.442 1.810 ( 11.707 7.920 2.142) 14.296 1.824 ( 11.264 5.567 -0.814) 12.591 2.081 ( -1.662 -2.530 1.138) 3.233 2.157 ( -1.697 -4.193 -1.833) 4.881 2.414 ( 3.835 5.726 0.387) 6.903 2.436 ( 7.452 8.381 0.380) 11.221 2.528 ( 3.990 4.580 0.722) 6.117 2.533 ( 4.598 3.291 -0.720) 5.700 2.637 ( -2.481 -1.648 1.697) 3.428 2.682 ( -3.803 -3.199 -1.619) 5.226 2.962 ( -6.171 -3.974 0.120) 7.341 2.970 ( -5.625 -4.424 -0.204) 7.159 3.126 ( -1.171 -1.728 -0.183) 2.096 3.163 ( -0.493 -4.786 0.092) 4.812 3.299 ( -5.781 -0.098 -0.931) 5.856 3.349 ( -3.177 -0.707 0.493) 3.292 3.373 ( -0.962 -1.438 2.059) 2.689 3.422 ( 2.585 -3.663 -1.414) 4.701 3.588 ( -0.015 -5.014 0.561) 5.045 3.625 ( -0.810 -4.869 -0.806) 5.001 3.946 ( 0.284 1.015 -0.008) 1.054 3.959 ( 1.142 0.602 -0.026) 1.291 4.102 ( -0.145 0.495 0.836) 0.983 4.126 ( 0.335 0.774 -0.868) 1.210 4.385 ( -1.409 -0.091 -0.260) 1.436 4.418 ( -1.482 0.585 0.274) 1.617 4.606 ( 0.582 2.310 0.021) 2.383 4.621 ( 1.140 1.932 0.081) 2.245 4.781 ( 2.096 2.852 0.395) 3.561 4.784 ( 2.376 2.634 -0.169) 3.551 6.155 ( -1.940 -1.971 0.092) 2.767 6.166 ( -1.877 -1.965 -0.127) 2.720 6.819 ( 1.537 2.156 0.147) 2.652 6.840 ( 1.157 2.141 -0.141) 2.438 7.057 ( 2.904 2.721 2.086) 4.494 7.168 ( 0.406 -0.578 -3.100) 3.179 7.585 ( -3.675 -4.524 0.461) 5.847 7.595 ( -3.979 -4.937 -0.151) 6.343 9.108 ( -5.107 -5.507 0.320) 7.518 9.113 ( -4.768 -5.326 -0.289) 7.154 12.916 ( 2.754 3.626 -0.405) 4.572 12.945 ( 3.743 3.665 -0.382) 5.253 13.011 ( 2.389 3.514 -0.847) 4.333 13.012 ( 0.689 3.662 1.826) 4.150 13.122 ( 3.235 3.662 0.311) 4.896 13.138 ( 4.707 2.337 1.780) 5.549 13.177 ( 3.301 4.803 -0.727) 5.873 13.290 ( 3.020 2.637 -1.983) 4.473 14.104 ( 0.042 0.091 0.056) 0.115 14.113 ( -0.077 -0.212 -0.193) 0.297 ======================= Grid point 103 (20/43) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( -0.167 5.540 0.550) 5.570 0.513 ( -0.058 4.015 -0.683) 4.073 0.740 ( 4.219 3.949 -0.913) 5.850 0.777 ( 2.536 1.286 -0.536) 2.894 0.783 ( 1.791 1.289 0.669) 2.305 0.800 ( 3.182 4.727 0.714) 5.743 1.267 ( 1.677 10.134 1.052) 10.325 1.319 ( 1.163 4.459 0.839) 4.684 1.423 ( -0.993 4.849 -0.991) 5.048 1.455 ( -4.206 9.783 -1.670) 10.779 1.955 ( 3.671 -4.698 0.440) 5.978 2.005 ( 5.673 1.149 0.952) 5.866 2.034 ( 0.340 -4.069 -1.061) 4.219 2.117 ( 2.035 -3.143 0.152) 3.748 2.414 ( 0.969 -4.694 0.778) 4.856 2.465 ( 0.042 -5.618 -0.776) 5.672 2.640 ( -0.406 1.927 -0.064) 1.970 2.658 ( 1.465 2.774 0.590) 3.191 2.738 ( 6.290 8.760 1.187) 10.850 2.763 ( 8.234 8.851 -0.861) 12.119 2.841 ( -2.978 -0.078 0.931) 3.122 2.852 ( -2.201 -3.661 -1.846) 4.653 3.077 ( -2.042 -2.934 0.192) 3.580 3.096 ( -0.582 -5.087 -0.215) 5.125 3.206 ( -4.277 0.162 -1.420) 4.509 3.266 ( -4.988 -0.713 1.024) 5.141 3.345 ( -0.978 -0.575 1.523) 1.899 3.401 ( -1.398 -1.793 -0.926) 2.455 3.573 ( 4.925 -7.493 0.135) 8.968 3.604 ( 3.844 -6.714 -0.083) 7.737 3.975 ( 0.738 2.300 0.157) 2.420 3.995 ( 1.011 1.765 -0.185) 2.043 4.112 ( 0.404 0.716 0.401) 0.915 4.141 ( -0.204 1.178 -0.482) 1.289 4.371 ( -1.411 2.349 -0.159) 2.745 4.397 ( -2.167 2.005 0.212) 2.960 4.636 ( 0.035 2.529 0.093) 2.531 4.650 ( -0.168 1.988 -0.122) 1.999 4.828 ( 0.525 2.067 0.464) 2.182 4.833 ( 0.736 1.761 -0.250) 1.925 6.106 ( -1.679 -1.016 0.048) 1.963 6.118 ( -1.581 -1.040 -0.070) 1.894 6.863 ( 0.861 1.942 0.081) 2.126 6.876 ( 0.506 1.885 -0.064) 1.952 7.111 ( 1.677 0.297 1.224) 2.097 7.162 ( 0.467 -1.627 -1.427) 2.213 7.466 ( -3.574 -4.868 0.058) 6.039 7.468 ( -3.745 -5.008 -0.007) 6.253 9.007 ( -2.447 -1.638 0.187) 2.951 9.015 ( -2.499 -1.760 -0.231) 3.066 12.979 ( 0.937 2.321 0.446) 2.542 13.033 ( 2.619 2.195 -0.848) 3.521 13.046 ( -0.009 2.816 -0.006) 2.816 13.080 ( 0.664 3.672 -0.764) 3.809 13.200 ( 1.941 2.350 1.704) 3.492 13.221 ( 2.600 1.123 2.713) 3.922 13.275 ( 3.859 1.512 -1.847) 4.538 13.348 ( 1.910 0.138 -1.226) 2.274 14.104 ( -0.148 0.025 0.121) 0.193 14.113 ( 0.263 -0.152 -0.353) 0.466 ======================= Grid point 104 (21/43) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -2.402 4.160 0.894) 4.886 0.533 ( -2.138 3.703 -0.816) 4.353 0.774 ( 0.604 -1.046 0.158) 1.218 0.787 ( 0.697 -1.207 -0.104) 1.397 0.849 ( -1.332 2.307 1.125) 2.892 0.885 ( -1.210 2.096 -0.223) 2.430 1.305 ( -3.095 5.361 4.601) 7.712 1.372 ( -3.785 6.557 -0.553) 7.591 1.394 ( -1.222 2.116 -4.633) 5.238 1.495 ( -5.494 9.515 -0.585) 11.003 1.942 ( 3.279 -5.679 1.568) 6.742 1.999 ( 1.057 -1.832 -1.655) 2.685 2.064 ( 0.504 -0.873 -0.495) 1.123 2.121 ( 1.170 -2.027 1.518) 2.790 2.411 ( 2.685 -4.651 0.295) 5.379 2.434 ( 2.609 -4.520 -1.012) 5.316 2.640 ( -0.367 0.635 1.126) 1.344 2.691 ( -0.196 0.339 -0.378) 0.544 2.781 ( 0.804 -1.392 0.683) 1.746 2.812 ( 1.581 -2.739 -1.520) 3.509 2.907 ( -1.113 1.928 -1.021) 2.449 2.909 ( -2.138 3.704 1.257) 4.458 3.036 ( 1.681 -2.911 -0.320) 3.377 3.045 ( 0.274 -0.474 -0.026) 0.548 3.166 ( -0.744 1.288 -1.583) 2.172 3.203 ( -0.371 0.643 1.356) 1.546 3.333 ( -0.443 0.767 1.277) 1.554 3.373 ( -0.342 0.592 -0.534) 0.867 3.584 ( 5.125 -8.876 -0.852) 10.284 3.602 ( 4.579 -7.932 0.842) 9.197 4.002 ( -1.151 1.994 -0.156) 2.308 4.010 ( -0.488 0.846 0.326) 1.030 4.126 ( -0.234 0.405 0.016) 0.468 4.137 ( -0.022 0.037 -0.240) 0.244 4.374 ( -1.978 3.426 -0.460) 3.983 4.387 ( -2.055 3.560 0.515) 4.143 4.654 ( -0.796 1.378 -1.356) 2.091 4.654 ( -1.465 2.538 1.221) 3.175 4.842 ( -0.914 1.583 0.572) 1.915 4.847 ( -0.749 1.297 -0.331) 1.534 6.085 ( -0.148 0.256 0.019) 0.296 6.098 ( -0.129 0.224 -0.035) 0.261 6.881 ( -0.666 1.153 0.039) 1.332 6.890 ( -0.698 1.208 -0.014) 1.395 7.126 ( 0.516 -0.894 0.843) 1.333 7.157 ( 1.002 -1.735 -0.913) 2.202 7.403 ( 1.201 -2.081 0.034) 2.403 7.405 ( 1.226 -2.123 -0.034) 2.452 8.980 ( -0.220 0.381 0.066) 0.444 8.985 ( -0.196 0.340 -0.121) 0.411 12.998 ( -0.956 1.656 1.148) 2.231 13.060 ( -0.540 0.935 -1.506) 1.853 13.069 ( -0.667 1.155 -0.920) 1.620 13.105 ( -1.715 2.970 -0.389) 3.451 13.229 ( -0.370 0.642 2.413) 2.524 13.249 ( 0.233 -0.403 2.582) 2.624 13.322 ( 0.903 -1.563 -2.056) 2.736 13.362 ( 0.743 -1.287 -0.975) 1.778 14.102 ( -0.044 0.077 0.200) 0.219 14.115 ( 0.158 -0.274 -0.480) 0.575 ======================= Grid point 112 (22/43) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 1.863 3.227 0.487) 3.758 0.523 ( 2.662 4.610 -1.307) 5.481 0.730 ( 3.333 5.772 -1.790) 6.901 0.751 ( 1.078 1.867 -0.429) 2.198 0.771 ( 0.991 1.717 0.525) 2.051 0.803 ( 2.919 5.056 1.120) 5.945 1.301 ( 4.184 7.246 -3.453) 9.052 1.348 ( 3.327 5.763 3.720) 7.624 1.490 ( 4.710 8.158 0.505) 9.434 1.599 ( 6.538 11.324 -1.662) 13.181 1.860 ( -0.682 -1.182 2.355) 2.721 1.882 ( 1.471 2.548 -0.367) 2.965 2.036 ( -0.629 -1.089 -0.905) 1.550 2.063 ( -2.383 -4.127 -0.448) 4.787 2.381 ( -2.792 -4.836 1.695) 5.836 2.427 ( -2.937 -5.087 -1.379) 6.034 2.656 ( 1.390 2.407 1.376) 3.102 2.666 ( 0.467 0.808 -0.813) 1.238 2.733 ( 6.917 11.980 0.176) 13.834 2.734 ( 5.759 9.975 0.308) 11.522 2.856 ( -2.846 -4.929 -1.727) 5.948 2.884 ( -2.648 -4.586 0.722) 5.345 3.062 ( -2.275 -3.940 -0.066) 4.550 3.073 ( -2.050 -3.550 -0.000) 4.100 3.315 ( -0.408 -0.707 -0.920) 1.230 3.318 ( -1.368 -2.370 -0.957) 2.899 3.333 ( -1.276 -2.210 1.312) 2.869 3.361 ( -0.481 -0.834 0.847) 1.282 3.487 ( -2.665 -4.616 0.372) 5.343 3.504 ( -3.292 -5.702 -0.416) 6.597 3.983 ( 1.026 1.776 0.452) 2.100 3.991 ( 1.568 2.716 -0.552) 3.184 4.114 ( 0.289 0.501 0.507) 0.769 4.151 ( 0.607 1.052 -0.583) 1.347 4.399 ( 0.904 1.566 -0.270) 1.828 4.428 ( 0.400 0.693 0.287) 0.850 4.653 ( 1.219 2.111 -1.290) 2.758 4.667 ( 1.345 2.330 1.335) 3.004 4.833 ( 1.318 2.282 -0.505) 2.683 4.836 ( 1.366 2.367 0.723) 2.827 6.118 ( -0.911 -1.579 -0.020) 1.823 6.128 ( -0.973 -1.686 0.009) 1.947 6.867 ( 1.334 2.311 0.053) 2.669 6.883 ( 1.151 1.994 -0.048) 2.302 7.094 ( 0.590 1.022 1.300) 1.756 7.147 ( -0.760 -1.316 -1.561) 2.179 7.472 ( -3.569 -6.181 0.114) 7.138 7.475 ( -3.724 -6.450 -0.046) 7.448 9.022 ( -1.626 -2.816 0.242) 3.261 9.030 ( -1.659 -2.874 -0.281) 3.330 12.986 ( 1.668 2.890 -0.388) 3.359 13.013 ( 1.976 3.422 -0.649) 4.005 13.082 ( 1.822 3.155 1.712) 4.025 13.097 ( 2.400 4.158 0.368) 4.815 13.177 ( 1.161 2.010 0.530) 2.381 13.195 ( 1.746 3.024 -0.433) 3.518 13.257 ( 1.627 2.819 -0.313) 3.270 13.326 ( 0.478 0.828 -0.748) 1.214 14.106 ( 0.039 0.068 -0.151) 0.170 14.108 ( -0.105 -0.181 -0.025) 0.211 ======================= Grid point 113 (23/43) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( -0.423 4.678 0.516) 4.725 0.596 ( 0.193 3.991 -0.731) 4.062 0.747 ( 0.373 -1.469 0.012) 1.516 0.757 ( 0.501 -1.832 -0.069) 1.900 0.883 ( 2.209 5.665 -0.356) 6.091 0.912 ( 1.910 4.745 0.397) 5.130 1.409 ( 0.390 4.423 -3.821) 5.858 1.417 ( -1.345 4.842 3.550) 6.153 1.562 ( -3.960 8.174 -0.620) 9.104 1.713 ( -5.009 12.164 0.415) 13.162 1.816 ( 1.737 -7.350 0.742) 7.589 1.955 ( 2.204 -2.802 -1.159) 3.749 2.028 ( 3.065 1.527 0.610) 3.478 2.078 ( 2.704 0.113 0.444) 2.742 2.298 ( 1.549 -6.712 1.123) 6.979 2.336 ( 0.120 -7.236 -1.287) 7.351 2.656 ( -0.848 0.266 0.972) 1.317 2.691 ( 0.818 0.743 0.372) 1.166 2.761 ( -1.788 -3.544 -0.080) 3.970 2.771 ( -0.860 -3.652 -1.496) 4.039 2.924 ( 2.546 4.981 -0.438) 5.611 2.938 ( 3.831 5.468 0.395) 6.688 3.010 ( -1.089 -0.667 -0.029) 1.277 3.028 ( 0.466 -1.171 0.038) 1.261 3.225 ( -4.703 1.067 -1.500) 5.050 3.253 ( -4.486 -0.728 1.088) 4.674 3.338 ( 1.334 -1.177 -0.132) 1.784 3.373 ( 1.592 -1.243 0.077) 2.021 3.409 ( 1.819 -6.662 0.037) 6.906 3.439 ( 2.653 -8.055 0.663) 8.507 4.017 ( 0.683 1.426 0.785) 1.765 4.041 ( 0.162 2.787 -0.701) 2.878 4.122 ( 0.652 0.355 0.070) 0.746 4.149 ( -1.085 -0.595 -0.371) 1.292 4.434 ( -0.262 3.102 -0.282) 3.126 4.446 ( -0.567 2.388 0.272) 2.470 4.684 ( -0.157 2.073 -1.879) 2.802 4.701 ( -0.365 2.505 1.880) 3.153 4.868 ( 0.191 1.767 0.004) 1.778 4.870 ( 0.130 1.638 0.260) 1.663 6.095 ( -0.652 -0.088 -0.053) 0.660 6.104 ( -0.454 -0.432 0.061) 0.629 6.903 ( 0.200 1.786 -0.004) 1.797 6.912 ( 0.026 1.471 0.015) 1.471 7.106 ( 0.630 -0.487 0.629) 1.014 7.125 ( 0.222 -1.781 -0.713) 1.931 7.369 ( -1.291 -4.203 0.015) 4.397 7.370 ( -1.192 -4.187 -0.012) 4.353 8.990 ( -0.600 -0.183 0.074) 0.632 8.995 ( -0.653 -0.382 -0.126) 0.768 13.024 ( 0.131 1.764 0.227) 1.783 13.077 ( 1.253 2.890 -0.640) 3.214 13.116 ( -1.941 3.320 0.273) 3.855 13.158 ( 0.161 3.172 0.956) 3.317 13.219 ( 2.181 -0.252 -0.171) 2.203 13.240 ( 0.612 1.300 0.755) 1.623 13.288 ( 0.894 -0.406 -0.981) 1.388 13.327 ( 0.730 -2.027 -0.219) 2.166 14.104 ( -0.141 0.040 0.066) 0.161 14.109 ( 0.207 -0.236 -0.253) 0.403 ======================= Grid point 118 (24/43) ======================= q-point: (-0.11 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( -1.645 2.849 4.216) 5.348 0.465 ( -0.315 0.545 0.630) 0.890 0.542 ( -1.798 3.114 0.282) 3.607 0.610 ( -1.497 2.593 -3.171) 4.361 0.686 ( -2.165 3.750 -0.586) 4.369 0.692 ( -0.327 0.566 -0.350) 0.742 0.911 ( -7.773 13.464 0.788) 15.567 1.044 ( -4.160 7.206 2.109) 8.584 1.068 ( -3.032 5.252 -3.690) 7.099 1.119 ( -7.176 12.429 -1.845) 14.470 1.401 ( -14.011 24.267 2.230) 28.110 1.485 ( -12.363 21.413 -0.564) 24.732 2.126 ( 1.222 -2.117 1.787) 3.028 2.224 ( -0.257 0.445 -1.453) 1.541 2.230 ( -3.474 6.017 1.029) 7.024 2.282 ( -3.591 6.219 -0.629) 7.209 2.392 ( -1.709 2.960 0.074) 3.419 2.455 ( -3.456 5.986 -0.383) 6.923 2.777 ( 4.964 -8.599 1.237) 10.006 2.825 ( 4.284 -7.420 -1.188) 8.649 3.083 ( 1.896 -3.284 -0.214) 3.799 3.084 ( 3.215 -5.568 0.066) 6.429 3.168 ( 0.650 -1.125 -0.813) 1.533 3.186 ( 0.638 -1.105 1.075) 1.669 3.334 ( -0.009 0.016 0.701) 0.701 3.335 ( -0.228 0.395 1.310) 1.387 3.394 ( -0.782 1.355 -1.010) 1.862 3.494 ( 0.711 -1.232 -1.148) 1.828 3.682 ( 4.263 -7.384 0.627) 8.549 3.733 ( 4.764 -8.252 -1.024) 9.583 3.957 ( 0.812 -1.406 0.085) 1.626 3.961 ( 0.950 -1.645 0.049) 1.900 4.090 ( 0.168 -0.291 0.219) 0.401 4.133 ( -0.208 0.361 -0.251) 0.486 4.410 ( 0.500 -0.867 -0.321) 1.051 4.433 ( 0.607 -1.052 0.293) 1.249 4.574 ( -0.793 1.374 -0.076) 1.588 4.575 ( -1.334 2.311 0.199) 2.676 4.691 ( -3.182 5.512 0.034) 6.365 4.702 ( -2.457 4.256 0.187) 4.918 6.206 ( 1.196 -2.071 0.183) 2.398 6.213 ( 1.233 -2.135 -0.219) 2.475 6.781 ( -1.197 2.073 0.521) 2.450 6.791 ( -1.078 1.867 -0.519) 2.218 6.955 ( -3.406 5.899 2.461) 7.243 7.152 ( -1.507 2.610 -6.724) 7.369 7.663 ( 1.570 -2.719 1.058) 3.313 7.685 ( 1.622 -2.809 -0.062) 3.244 9.276 ( 5.423 -9.392 0.058) 10.845 9.279 ( 4.852 -8.404 0.489) 9.716 12.829 ( -2.501 4.332 -0.498) 5.027 12.843 ( -2.685 4.650 0.091) 5.370 12.930 ( -1.001 1.734 -0.409) 2.044 12.938 ( -4.032 6.984 1.591) 8.219 13.018 ( -1.796 3.110 0.417) 3.616 13.039 ( -2.831 4.903 -0.235) 5.666 13.095 ( -3.146 5.450 0.919) 6.360 13.190 ( -2.802 4.853 -4.653) 7.284 14.103 ( -0.065 0.112 0.302) 0.329 14.117 ( 0.194 -0.336 -0.360) 0.529 ======================= Grid point 122 (25/43) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( -0.000 -0.000 0.548) 0.548 0.650 ( -0.000 -0.000 -0.640) 0.640 0.723 ( -0.189 -0.327 -0.009) 0.378 0.723 ( 0.189 0.327 -0.009) 0.378 0.956 ( -0.426 -0.737 -0.106) 0.858 0.956 ( 0.426 0.737 -0.106) 0.858 1.465 ( -0.000 -0.000 -7.607) 7.607 1.480 ( 0.000 0.000 7.313) 7.313 1.672 ( -2.352 -4.074 -0.451) 4.726 1.672 ( 2.352 4.074 -0.451) 4.726 1.905 ( -2.188 -3.791 0.574) 4.414 1.905 ( 2.188 3.791 0.574) 4.414 2.060 ( -0.000 -0.000 2.089) 2.089 2.146 ( -0.000 -0.000 -1.813) 1.813 2.195 ( -0.387 -0.670 0.061) 0.776 2.195 ( 0.387 0.670 0.061) 0.776 2.677 ( -1.068 -1.850 1.679) 2.717 2.677 ( 1.068 1.850 1.679) 2.717 2.719 ( -0.501 -0.867 -1.828) 2.084 2.719 ( 0.501 0.867 -1.828) 2.084 2.950 ( -0.000 -0.000 -0.667) 0.667 2.965 ( -0.000 -0.000 0.334) 0.334 3.055 ( -0.177 -0.307 0.224) 0.419 3.055 ( 0.177 0.307 0.224) 0.419 3.236 ( -0.033 -0.058 -0.686) 0.689 3.236 ( 0.033 0.058 -0.686) 0.689 3.273 ( -0.000 -0.000 -1.242) 1.242 3.335 ( -0.000 -0.000 1.382) 1.382 3.372 ( -0.387 -0.670 0.574) 0.963 3.372 ( 0.387 0.670 0.574) 0.963 4.031 ( -0.000 -0.000 1.071) 1.071 4.080 ( -0.000 -0.000 -1.021) 1.021 4.130 ( -0.313 -0.542 -0.179) 0.651 4.130 ( 0.313 0.542 -0.179) 0.651 4.471 ( -0.131 -0.227 -0.014) 0.263 4.471 ( 0.131 0.227 -0.014) 0.263 4.708 ( -0.000 -0.000 -2.285) 2.285 4.729 ( -0.000 -0.000 2.344) 2.344 4.888 ( -0.008 -0.014 0.143) 0.144 4.888 ( 0.008 0.014 0.143) 0.144 6.098 ( -0.114 -0.197 0.011) 0.228 6.098 ( 0.114 0.197 0.011) 0.228 6.925 ( -0.143 -0.248 -0.001) 0.286 6.925 ( 0.143 0.248 -0.001) 0.286 7.103 ( -0.185 -0.320 -0.030) 0.371 7.103 ( 0.185 0.320 -0.030) 0.371 7.323 ( -0.000 -0.000 0.031) 0.031 7.324 ( -0.000 -0.000 -0.032) 0.032 8.991 ( -0.062 -0.107 -0.027) 0.127 8.991 ( 0.062 0.107 -0.027) 0.127 13.043 ( -0.000 -0.000 0.122) 0.122 13.127 ( 0.000 0.000 0.854) 0.854 13.159 ( -0.576 -0.997 0.249) 1.178 13.159 ( 0.576 0.997 0.249) 1.178 13.244 ( 0.000 0.000 -2.007) 2.007 13.264 ( -0.099 -0.171 -0.160) 0.254 13.264 ( 0.099 0.171 -0.160) 0.254 13.289 ( 0.000 0.000 1.028) 1.028 14.105 ( -0.051 -0.088 -0.074) 0.126 14.105 ( 0.051 0.088 -0.074) 0.126 ======================= Grid point 128 (26/43) ======================= q-point: (-0.22 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 1.539 3.589 0.296) 3.916 0.462 ( -0.000 4.142 -0.670) 4.196 0.640 ( -3.930 6.186 0.723) 7.365 0.653 ( -1.781 2.341 -2.967) 4.178 0.739 ( -2.201 1.716 0.969) 2.954 0.755 ( -2.447 1.125 -0.058) 2.694 1.129 ( -2.262 11.586 1.254) 11.871 1.180 ( -2.816 9.268 -1.632) 9.822 1.280 ( -9.407 8.090 1.330) 12.478 1.371 ( -6.354 8.988 -2.003) 11.188 1.781 ( -10.342 6.353 0.936) 12.173 1.851 ( -12.445 6.858 0.357) 14.214 2.085 ( 1.251 -1.532 1.156) 2.291 2.164 ( 2.476 -4.741 -1.829) 5.653 2.402 ( -5.600 7.807 0.372) 9.615 2.441 ( -5.110 3.877 0.450) 6.430 2.508 ( -6.078 7.249 -0.010) 9.460 2.555 ( -3.177 2.725 -0.040) 4.186 2.619 ( 3.387 -3.324 1.024) 4.854 2.699 ( 3.100 -1.800 -0.937) 3.705 2.937 ( 6.450 -4.418 -0.058) 7.818 2.991 ( 4.571 -3.593 -0.029) 5.814 3.138 ( 0.498 -3.434 -0.694) 3.539 3.147 ( 1.964 -2.452 0.598) 3.198 3.294 ( 3.248 -1.371 -0.896) 3.638 3.347 ( -0.775 -1.536 1.466) 2.260 3.375 ( 5.228 0.410 0.336) 5.255 3.450 ( 0.268 -3.085 -0.714) 3.177 3.581 ( -0.189 -5.084 0.648) 5.128 3.614 ( -0.191 -5.619 -0.869) 5.689 3.952 ( -0.481 0.565 -0.002) 0.742 3.957 ( -0.908 1.047 -0.033) 1.386 4.094 ( -0.377 0.904 0.495) 1.097 4.135 ( 0.184 0.457 -0.525) 0.720 4.391 ( 1.318 0.148 -0.508) 1.420 4.408 ( 1.534 0.247 0.521) 1.639 4.598 ( -0.378 1.572 0.036) 1.617 4.627 ( -1.326 2.606 0.067) 2.925 4.773 ( -1.966 2.341 0.162) 3.061 4.789 ( -2.668 3.182 0.063) 4.153 6.158 ( 1.930 -1.823 0.213) 2.663 6.163 ( 1.883 -2.116 -0.247) 2.843 6.826 ( -1.334 2.307 0.426) 2.699 6.833 ( -1.360 1.989 -0.419) 2.446 7.053 ( -2.870 2.498 1.885) 4.247 7.174 ( -0.305 -0.374 -2.904) 2.944 7.583 ( 3.551 -4.495 0.405) 5.742 7.596 ( 4.051 -4.955 -0.090) 6.401 9.103 ( 4.936 -5.569 0.136) 7.443 9.118 ( 4.989 -5.342 -0.105) 7.310 12.925 ( -3.181 3.953 -0.652) 5.116 12.946 ( -3.354 4.595 -0.400) 5.703 12.969 ( -1.138 2.150 0.633) 2.514 13.061 ( -4.330 1.851 2.040) 5.132 13.086 ( -1.039 5.442 -1.249) 5.679 13.146 ( -4.019 3.550 0.925) 5.442 13.207 ( -3.601 4.607 1.183) 5.966 13.275 ( -3.162 1.903 -2.908) 4.699 14.105 ( 0.049 0.080 0.104) 0.141 14.111 ( -0.002 -0.298 -0.241) 0.383 ======================= Grid point 138 (27/43) ======================= q-point: (-0.33 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 0.552 4.697 0.704) 4.781 0.512 ( -0.038 4.488 -0.839) 4.566 0.734 ( -3.797 3.374 -0.976) 5.172 0.767 ( -1.793 0.769 -0.139) 1.956 0.786 ( -2.362 2.833 0.808) 3.777 0.812 ( -3.310 3.917 0.234) 5.133 1.235 ( -0.446 3.509 0.730) 3.612 1.343 ( -1.674 12.706 1.085) 12.862 1.414 ( 0.841 7.238 -0.859) 7.337 1.475 ( 3.050 6.372 -1.731) 7.274 1.927 ( -5.172 -2.816 0.616) 5.921 2.028 ( 1.625 -1.489 -1.120) 2.472 2.059 ( -7.103 -1.918 1.368) 7.483 2.088 ( -0.286 -5.319 -0.357) 5.339 2.414 ( -1.481 -5.490 0.775) 5.739 2.462 ( -0.077 -4.766 -0.797) 4.832 2.634 ( -2.452 2.775 0.142) 3.706 2.660 ( 1.491 1.469 0.355) 2.123 2.725 ( -6.630 8.899 0.697) 11.119 2.776 ( -8.181 8.953 -0.351) 12.132 2.819 ( 2.414 -0.916 -0.286) 2.598 2.886 ( 2.680 -2.352 -0.613) 3.618 3.077 ( 2.422 -3.222 0.384) 4.049 3.088 ( 0.721 -3.908 -0.423) 3.996 3.208 ( 4.110 -1.806 -1.338) 4.685 3.276 ( 5.600 0.594 0.829) 5.692 3.335 ( 0.387 -0.431 1.483) 1.592 3.407 ( 1.761 -1.735 -0.756) 2.585 3.568 ( -4.543 -7.452 0.091) 8.728 3.604 ( -4.713 -6.993 -0.043) 8.433 3.978 ( -0.978 1.656 0.196) 1.933 3.994 ( -0.733 2.423 -0.223) 2.542 4.115 ( -0.473 1.174 0.557) 1.383 4.137 ( 0.388 0.671 -0.638) 1.004 4.373 ( 1.831 2.055 -0.206) 2.760 4.392 ( 1.618 2.266 0.258) 2.797 4.616 ( 0.064 1.365 0.018) 1.367 4.667 ( 0.081 3.054 -0.046) 3.056 4.818 ( -0.802 1.805 0.182) 1.984 4.843 ( -0.539 2.054 0.032) 2.123 6.111 ( 1.671 -0.830 0.241) 1.881 6.114 ( 1.585 -1.229 -0.263) 2.023 6.867 ( -0.688 2.072 0.261) 2.199 6.871 ( -0.678 1.749 -0.243) 1.891 7.105 ( -1.772 0.103 0.995) 2.034 7.168 ( -0.313 -1.443 -1.198) 1.902 7.466 ( 3.493 -4.821 0.062) 5.954 7.468 ( 3.801 -5.045 -0.010) 6.317 9.005 ( 2.300 -1.640 0.138) 2.828 9.015 ( 2.632 -1.834 -0.182) 3.213 12.985 ( 0.035 2.460 0.716) 2.562 13.020 ( -2.272 1.856 -0.876) 3.062 13.042 ( -2.027 4.234 -0.573) 4.729 13.109 ( 0.284 2.078 -0.709) 2.214 13.168 ( -2.827 2.500 1.801) 4.182 13.227 ( -1.991 1.655 1.913) 3.219 13.301 ( -3.158 1.955 -0.000) 3.714 13.333 ( -2.504 -0.412 -2.100) 3.294 14.101 ( 0.172 -0.112 0.083) 0.221 14.113 ( -0.313 -0.155 -0.316) 0.471 ======================= Grid point 139 (28/43) ======================= q-point: (-0.22 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -2.018 3.495 -0.337) 4.050 0.541 ( -1.971 3.414 -0.458) 3.969 0.722 ( -2.063 3.574 -1.631) 4.437 0.752 ( -0.922 1.596 -0.401) 1.887 0.781 ( -1.628 2.821 0.169) 3.261 0.801 ( -3.483 6.033 1.251) 7.078 1.249 ( -2.036 3.526 -0.943) 4.179 1.407 ( -5.087 8.811 1.019) 10.225 1.504 ( -7.026 12.169 1.844) 14.172 1.566 ( -4.698 8.137 -2.703) 9.777 1.851 ( -1.384 2.397 1.236) 3.031 1.910 ( -0.871 1.509 0.808) 1.921 2.040 ( 3.557 -6.160 -1.510) 7.272 2.050 ( 1.076 -1.863 -0.011) 2.151 2.361 ( 3.279 -5.679 1.198) 6.666 2.433 ( 2.316 -4.011 -0.873) 4.713 2.631 ( -1.434 2.484 0.474) 2.907 2.684 ( -0.821 1.422 0.100) 1.645 2.733 ( -6.212 10.760 0.224) 12.427 2.736 ( -5.790 10.029 0.232) 11.583 2.847 ( 2.364 -4.095 -1.110) 4.857 2.903 ( 2.719 -4.709 0.121) 5.438 3.069 ( 2.535 -4.391 -0.310) 5.079 3.070 ( 1.623 -2.811 0.247) 3.256 3.293 ( 1.716 -2.972 -0.108) 3.433 3.302 ( -0.259 0.449 -0.491) 0.714 3.382 ( 1.302 -2.256 0.146) 2.609 3.383 ( 0.793 -1.373 0.836) 1.793 3.470 ( 2.999 -5.195 0.204) 6.002 3.489 ( 2.986 -5.171 -0.351) 5.982 3.977 ( -0.970 1.681 0.115) 1.944 4.001 ( -1.556 2.696 -0.214) 3.120 4.120 ( -0.662 1.146 0.726) 1.509 4.146 ( -0.223 0.386 -0.802) 0.918 4.405 ( -0.720 1.248 -0.602) 1.561 4.418 ( -0.616 1.067 0.617) 1.378 4.628 ( -0.756 1.310 -0.271) 1.536 4.690 ( -1.793 3.105 0.317) 3.600 4.819 ( -1.301 2.253 0.053) 2.602 4.848 ( -1.409 2.441 0.165) 2.824 6.122 ( 1.009 -1.747 -0.208) 2.028 6.123 ( 0.876 -1.517 0.197) 1.763 6.874 ( -1.285 2.226 0.352) 2.594 6.876 ( -1.190 2.062 -0.347) 2.406 7.087 ( -0.560 0.970 0.991) 1.495 7.155 ( 0.761 -1.319 -1.253) 1.972 7.472 ( 3.525 -6.105 0.105) 7.050 7.475 ( 3.752 -6.499 -0.035) 7.504 9.019 ( 1.559 -2.701 0.134) 3.122 9.031 ( 1.760 -3.048 -0.173) 3.524 13.005 ( -2.076 3.596 -1.195) 4.321 13.009 ( -1.406 2.436 -0.161) 2.817 13.054 ( -2.786 4.825 1.257) 5.712 13.096 ( -1.306 2.261 1.168) 2.860 13.192 ( -2.176 3.770 -0.153) 4.356 13.203 ( -1.295 2.244 0.071) 2.592 13.279 ( -1.508 2.612 1.164) 3.233 13.301 ( -0.394 0.682 -2.072) 2.217 14.104 ( 0.138 -0.239 -0.131) 0.305 14.107 ( -0.016 0.028 -0.045) 0.055 ======================= Grid point 146 (29/43) ======================= q-point: (-0.44 0.56 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 2.385 4.131 0.795) 4.835 0.537 ( 2.124 3.680 -0.730) 4.311 0.774 ( -0.611 -1.059 0.328) 1.266 0.783 ( -0.705 -1.222 -0.254) 1.433 0.848 ( 1.419 2.458 1.275) 3.111 0.880 ( 0.932 1.614 -0.373) 1.901 1.234 ( 0.937 1.624 1.235) 2.245 1.417 ( 6.110 10.583 2.173) 12.412 1.448 ( 4.338 7.514 -2.514) 9.033 1.482 ( 2.506 4.341 -2.118) 5.442 1.923 ( -2.558 -4.430 0.963) 5.205 2.015 ( -0.038 -0.066 -0.187) 0.202 2.052 ( -3.438 -5.954 -1.688) 7.080 2.118 ( -0.370 -0.641 1.899) 2.038 2.406 ( -2.602 -4.508 0.049) 5.205 2.439 ( -2.646 -4.583 -0.771) 5.348 2.641 ( 0.230 0.399 1.224) 1.308 2.681 ( -0.016 -0.028 -0.486) 0.488 2.781 ( -0.979 -1.696 0.111) 1.962 2.838 ( -1.130 -1.957 -0.916) 2.439 2.879 ( 1.834 3.176 -0.071) 3.668 2.933 ( 1.557 2.697 0.335) 3.132 3.033 ( -0.334 -0.578 -0.396) 0.776 3.042 ( -1.405 -2.434 -0.012) 2.811 3.151 ( -0.173 -0.300 -0.908) 0.972 3.219 ( 1.330 2.304 0.649) 2.738 3.333 ( 0.611 1.058 1.312) 1.793 3.376 ( 0.167 0.289 -0.522) 0.620 3.571 ( -5.175 -8.963 -0.384) 10.357 3.612 ( -4.666 -8.082 0.367) 9.339 4.002 ( 0.423 0.732 -0.071) 0.848 4.013 ( 1.269 2.199 0.251) 2.551 4.126 ( 0.220 0.380 0.100) 0.450 4.133 ( -0.020 -0.035 -0.334) 0.336 4.369 ( 1.936 3.354 -0.241) 3.880 4.392 ( 2.086 3.614 0.297) 4.184 4.622 ( 0.590 1.022 -0.064) 1.182 4.682 ( 1.601 2.773 -0.075) 3.203 4.835 ( 0.791 1.371 0.236) 1.600 4.856 ( 0.877 1.519 0.007) 1.754 6.091 ( 0.243 0.421 0.270) 0.556 6.092 ( 0.032 0.055 -0.286) 0.293 6.885 ( 0.742 1.285 0.205) 1.498 6.886 ( 0.618 1.070 -0.181) 1.249 7.121 ( -0.618 -1.070 0.624) 1.385 7.163 ( -0.896 -1.553 -0.694) 1.922 7.403 ( -1.197 -2.073 0.054) 2.395 7.405 ( -1.228 -2.127 -0.053) 2.457 8.980 ( 0.207 0.358 0.094) 0.424 8.984 ( 0.167 0.290 -0.148) 0.366 12.995 ( 1.145 1.983 1.095) 2.539 13.051 ( 0.194 0.337 -1.283) 1.341 13.090 ( 1.278 2.214 -1.536) 2.983 13.108 ( 1.520 2.633 -0.190) 3.047 13.210 ( -0.283 -0.490 2.697) 2.756 13.250 ( 0.121 0.210 1.852) 1.867 13.344 ( -0.442 -0.765 -0.515) 1.023 13.350 ( -1.050 -1.819 -1.822) 2.780 14.099 ( -0.024 -0.041 0.137) 0.145 14.115 ( -0.170 -0.294 -0.418) 0.539 ======================= Grid point 148 (30/43) ======================= q-point: (-0.33 0.56 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 0.127 4.402 0.342) 4.417 0.600 ( -0.017 4.068 -0.571) 4.108 0.748 ( -0.410 -1.479 0.037) 1.535 0.752 ( -0.641 -1.577 -0.116) 1.707 0.879 ( -2.616 5.726 -0.257) 6.301 0.911 ( -0.958 4.092 0.316) 4.215 1.281 ( 1.316 1.793 -0.259) 2.239 1.547 ( -1.783 6.774 -0.468) 7.020 1.629 ( 4.123 10.879 -1.025) 11.679 1.653 ( 5.168 9.582 1.287) 10.962 1.862 ( 0.454 -1.778 2.462) 3.071 1.907 ( -3.073 -7.937 -2.864) 8.980 2.036 ( -1.099 1.216 0.637) 1.759 2.053 ( -4.471 0.271 0.416) 4.498 2.288 ( -3.162 -6.620 0.627) 7.363 2.345 ( 0.720 -7.154 -0.807) 7.236 2.657 ( 1.562 -0.642 0.995) 1.960 2.674 ( -1.023 0.801 0.143) 1.307 2.760 ( 1.101 -2.314 -0.774) 2.677 2.808 ( 1.267 -3.583 -0.558) 3.841 2.914 ( -2.358 5.483 -0.339) 5.978 2.938 ( -4.653 4.898 0.253) 6.761 3.006 ( 0.223 -2.343 -0.080) 2.355 3.037 ( 1.320 0.097 0.112) 1.329 3.203 ( 4.374 0.843 -0.735) 4.515 3.284 ( 4.855 -0.294 0.180) 4.867 3.340 ( -2.126 -0.132 0.169) 2.137 3.378 ( 0.440 -1.462 -0.167) 1.536 3.398 ( -2.090 -7.183 0.083) 7.482 3.437 ( -4.031 -8.203 0.683) 9.165 4.011 ( -0.666 1.511 0.544) 1.738 4.048 ( -0.367 2.530 -0.460) 2.598 4.129 ( -0.038 0.183 0.396) 0.438 4.141 ( 0.731 -0.362 -0.695) 1.072 4.431 ( 0.660 3.069 -0.221) 3.147 4.446 ( 0.082 2.484 0.211) 2.495 4.646 ( 0.268 1.409 -0.344) 1.475 4.736 ( 0.355 3.197 0.343) 3.234 4.858 ( -0.415 1.981 0.127) 2.028 4.880 ( 0.005 1.330 0.140) 1.337 6.098 ( 0.535 -0.287 -0.168) 0.630 6.101 ( 0.569 -0.233 0.176) 0.639 6.907 ( -0.078 1.573 -0.177) 1.585 6.907 ( -0.156 1.644 0.188) 1.662 7.099 ( -0.644 -0.344 0.360) 0.814 7.131 ( -0.176 -1.899 -0.444) 1.958 7.369 ( 1.260 -4.223 0.018) 4.407 7.370 ( 1.209 -4.162 -0.016) 4.334 8.989 ( 0.513 -0.169 0.069) 0.544 8.994 ( 0.735 -0.446 -0.121) 0.868 13.043 ( 0.712 3.134 1.025) 3.373 13.059 ( -0.685 1.694 -1.352) 2.273 13.127 ( -0.482 3.727 -0.290) 3.769 13.149 ( -1.350 1.888 1.551) 2.792 13.208 ( 1.254 1.291 -0.265) 1.819 13.251 ( -0.950 0.846 0.635) 1.422 13.305 ( -1.079 -2.036 -1.381) 2.686 13.315 ( -1.427 -0.660 0.278) 1.596 14.100 ( 0.149 0.018 0.000) 0.150 14.108 ( -0.219 -0.303 -0.189) 0.419 ======================= Grid point 158 (31/43) ======================= q-point: (-0.33 -0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 0.000 0.000 0.311) 0.311 0.655 ( 0.000 0.000 -0.407) 0.407 0.720 ( -0.074 -0.127 -0.012) 0.148 0.720 ( 0.074 0.127 -0.012) 0.148 0.952 ( -0.268 -0.465 -0.102) 0.546 0.952 ( 0.268 0.465 -0.102) 0.546 1.300 ( -0.000 -0.000 -0.488) 0.488 1.658 ( 0.000 0.000 0.203) 0.203 1.713 ( -1.700 -2.945 -0.756) 3.484 1.713 ( 1.700 2.945 -0.756) 3.484 1.857 ( -1.062 -1.840 0.872) 2.296 1.857 ( 1.062 1.840 0.872) 2.296 2.048 ( 0.000 0.000 1.967) 1.967 2.138 ( 0.000 0.000 -1.704) 1.704 2.198 ( -0.909 -1.575 0.064) 1.820 2.198 ( 0.909 1.575 0.064) 1.820 2.662 ( -0.674 -1.167 0.788) 1.560 2.662 ( 0.674 1.167 0.788) 1.560 2.748 ( -0.856 -1.483 -0.931) 1.949 2.748 ( 0.856 1.483 -0.931) 1.949 2.942 ( 0.000 0.000 -0.486) 0.486 2.967 ( -0.000 -0.000 0.157) 0.157 3.047 ( -1.183 -2.049 0.175) 2.372 3.047 ( 1.183 2.049 0.175) 2.372 3.243 ( -1.640 -2.841 -0.644) 3.343 3.243 ( 1.640 2.841 -0.644) 3.343 3.277 ( 0.000 0.000 -1.211) 1.211 3.340 ( 0.000 0.000 1.346) 1.346 3.369 ( -0.303 -0.525 0.579) 0.838 3.369 ( 0.303 0.525 0.579) 0.838 4.029 ( 0.000 0.000 1.057) 1.057 4.079 ( 0.000 0.000 -1.006) 1.006 4.131 ( -0.130 -0.225 -0.179) 0.316 4.131 ( 0.130 0.225 -0.179) 0.316 4.470 ( -0.206 -0.357 -0.014) 0.413 4.470 ( 0.206 0.357 -0.014) 0.413 4.662 ( 0.000 0.000 -0.417) 0.417 4.772 ( 0.000 0.000 0.477) 0.477 4.887 ( -0.330 -0.572 0.143) 0.675 4.887 ( 0.330 0.572 0.143) 0.675 6.098 ( -0.062 -0.107 0.011) 0.124 6.098 ( 0.062 0.107 0.011) 0.124 6.924 ( -0.015 -0.027 -0.001) 0.031 6.924 ( 0.015 0.027 -0.001) 0.031 7.103 ( -0.402 -0.696 -0.030) 0.804 7.103 ( 0.402 0.696 -0.030) 0.804 7.323 ( 0.000 0.000 0.028) 0.028 7.324 ( 0.000 0.000 -0.030) 0.030 8.990 ( -0.055 -0.095 -0.027) 0.114 8.990 ( 0.055 0.095 -0.027) 0.114 13.077 ( 0.000 0.000 -1.402) 1.402 13.085 ( 0.000 0.000 2.204) 2.204 13.167 ( -0.064 -0.111 0.271) 0.300 13.167 ( 0.064 0.111 0.271) 0.300 13.239 ( 0.000 0.000 -1.373) 1.373 13.261 ( -0.128 -0.221 -0.182) 0.313 13.261 ( 0.128 0.221 -0.182) 0.313 13.302 ( 0.000 0.000 0.568) 0.568 14.103 ( -0.109 -0.188 -0.075) 0.230 14.103 ( 0.109 0.188 -0.075) 0.230 ======================= Grid point 182 (32/43) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 0.000 0.000 -7.478) 7.478 0.415 ( 0.000 -0.000 -7.478) 7.478 0.415 ( 0.000 0.000 7.478) 7.478 0.415 ( 0.000 -0.000 7.478) 7.478 0.642 ( 0.000 0.000 -12.568) 12.568 0.642 ( -0.000 0.000 12.568) 12.568 0.673 ( 0.000 -0.000 -3.077) 3.077 0.673 ( -0.000 0.000 -3.077) 3.077 0.673 ( 0.000 -0.000 3.077) 3.077 0.673 ( -0.000 0.000 3.077) 3.077 0.959 ( 0.000 0.000 -2.288) 2.288 0.959 ( 0.000 0.000 2.288) 2.288 2.122 ( 0.000 0.000 -1.230) 1.230 2.122 ( 0.000 0.000 -1.230) 1.230 2.122 ( 0.000 -0.000 1.230) 1.230 2.122 ( 0.000 -0.000 1.230) 1.230 2.389 ( 0.000 -0.000 -1.660) 1.660 2.389 ( -0.000 0.000 1.660) 1.660 3.028 ( 0.000 0.000 -1.335) 1.335 3.028 ( 0.000 0.000 1.335) 1.335 3.159 ( 0.000 -0.000 -1.394) 1.394 3.159 ( 0.000 0.000 -1.394) 1.394 3.159 ( 0.000 -0.000 1.394) 1.394 3.159 ( 0.000 0.000 1.394) 1.394 3.340 ( 0.000 0.000 -0.957) 0.957 3.340 ( 0.000 0.000 -0.957) 0.957 3.340 ( 0.000 0.000 0.957) 0.957 3.340 ( 0.000 -0.000 0.957) 0.957 4.021 ( 0.000 0.000 -0.192) 0.192 4.021 ( 0.000 -0.000 -0.192) 0.192 4.021 ( 0.000 -0.000 0.192) 0.192 4.021 ( 0.000 -0.000 0.192) 0.192 4.069 ( 0.000 -0.000 -1.878) 1.878 4.069 ( -0.000 0.000 1.878) 1.878 4.459 ( 0.000 -0.000 -1.101) 1.101 4.459 ( -0.000 0.000 1.101) 1.101 4.521 ( 0.000 -0.000 -0.455) 0.455 4.521 ( 0.000 0.000 -0.455) 0.455 4.521 ( 0.000 0.000 0.455) 0.455 4.521 ( 0.000 0.000 0.455) 0.455 6.256 ( 0.000 -0.000 -0.206) 0.206 6.256 ( -0.000 0.000 0.206) 0.206 6.742 ( 0.000 -0.000 -0.586) 0.586 6.742 ( 0.000 -0.000 -0.586) 0.586 6.742 ( -0.000 0.000 0.586) 0.586 6.742 ( 0.000 0.000 0.586) 0.586 7.733 ( 0.000 -0.000 -0.303) 0.303 7.733 ( 0.000 0.000 0.303) 0.303 9.554 ( 0.000 -0.000 -1.030) 1.030 9.554 ( -0.000 0.000 1.030) 1.030 12.734 ( 0.000 -0.000 -0.138) 0.138 12.734 ( 0.000 0.000 0.138) 0.138 12.734 ( 0.000 0.000 -0.138) 0.138 12.734 ( 0.000 0.000 0.138) 0.138 12.942 ( -0.000 -0.000 -1.304) 1.304 12.942 ( 0.000 0.000 -1.304) 1.304 12.942 ( -0.000 -0.000 1.304) 1.304 12.942 ( 0.000 0.000 1.304) 1.304 14.113 ( 0.000 -0.000 -0.723) 0.723 14.113 ( 0.000 0.000 0.723) 0.723 ======================= Grid point 184 (33/43) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( -1.787 0.965 -4.595) 5.024 0.438 ( -0.058 -2.030 4.595) 5.024 0.525 ( 1.132 3.812 -6.316) 7.463 0.525 ( 3.867 -0.926 6.316) 7.463 0.648 ( 4.068 0.492 -1.426) 4.339 0.648 ( 2.461 3.277 1.426) 4.339 0.790 ( 12.723 -0.563 -3.624) 13.241 0.790 ( 5.874 11.300 3.624) 13.241 0.964 ( 9.729 10.769 -2.631) 14.749 0.964 ( 14.191 3.041 2.631) 14.749 1.051 ( 18.274 7.860 -4.119) 20.315 1.051 ( 15.944 11.896 4.119) 20.315 2.162 ( 2.871 2.113 -1.211) 3.765 2.162 ( 3.265 1.430 1.211) 3.765 2.182 ( 3.382 1.709 -0.509) 3.823 2.182 ( 3.171 2.074 0.509) 3.823 2.372 ( 0.133 0.825 -0.985) 1.292 2.372 ( 0.781 -0.297 0.985) 1.292 2.929 ( -6.897 -3.437 -1.209) 7.800 2.929 ( -6.425 -4.255 1.209) 7.800 3.129 ( -1.874 -2.141 -0.298) 2.861 3.129 ( -2.791 -0.553 0.298) 2.861 3.195 ( 1.261 -0.503 -1.001) 1.686 3.195 ( 0.195 1.343 1.001) 1.686 3.339 ( 0.260 0.516 -1.547) 1.651 3.339 ( 0.577 -0.033 1.547) 1.651 3.402 ( 4.302 -0.898 -3.137) 5.399 3.402 ( 1.373 4.174 3.137) 5.399 3.858 ( -9.151 -6.152 -1.389) 11.114 3.858 ( -9.903 -4.849 1.389) 11.114 3.994 ( -1.632 -1.386 -0.092) 2.144 3.994 ( -2.017 -0.721 0.092) 2.144 4.106 ( 1.177 -0.409 -0.386) 1.305 4.106 ( 0.234 1.224 0.386) 1.305 4.439 ( -0.986 -1.436 -0.551) 1.827 4.439 ( -1.737 -0.136 0.551) 1.827 4.545 ( 1.869 0.588 -0.198) 1.970 4.545 ( 1.444 1.325 0.198) 1.970 4.608 ( 6.274 2.279 -0.487) 6.692 4.608 ( 5.110 4.294 0.487) 6.692 6.239 ( -1.398 -0.769 -0.231) 1.612 6.239 ( -1.365 -0.826 0.231) 1.612 6.757 ( 1.010 1.223 -0.559) 1.682 6.757 ( 1.564 0.263 0.559) 1.682 6.900 ( 9.187 5.524 -5.063) 11.855 6.900 ( 9.378 5.194 5.063) 11.855 7.716 ( -1.431 -0.931 -0.226) 1.722 7.716 ( -1.522 -0.774 0.226) 1.722 9.435 ( -8.686 -4.736 -0.115) 9.894 9.435 ( -8.445 -5.154 0.115) 9.894 12.770 ( 3.324 1.125 -0.178) 3.514 12.770 ( 2.637 2.316 0.178) 3.514 12.850 ( 6.176 4.068 -2.603) 7.840 12.850 ( 6.611 3.315 2.603) 7.840 12.973 ( 2.950 1.361 -0.837) 3.355 12.973 ( 2.654 1.875 0.837) 3.355 13.013 ( 4.971 4.226 -2.046) 6.838 13.013 ( 6.145 2.192 2.046) 6.838 14.112 ( -0.105 -0.042 -0.625) 0.635 14.112 ( -0.089 -0.070 0.625) 0.635 ======================= Grid point 186 (34/43) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( -2.121 1.889 -3.671) 4.642 0.396 ( 0.576 -2.781 3.671) 4.642 0.575 ( 1.767 2.975 -2.820) 4.464 0.575 ( 3.460 0.043 2.820) 4.464 0.724 ( 2.386 2.437 -1.000) 3.554 0.724 ( 3.304 0.848 1.000) 3.554 0.987 ( 7.609 3.882 -3.138) 9.100 0.987 ( 7.167 4.649 3.138) 9.100 1.188 ( 10.272 6.340 -2.904) 12.416 1.188 ( 10.627 5.726 2.904) 12.416 1.601 ( 22.738 12.303 -2.030) 25.933 1.601 ( 22.024 13.540 2.030) 25.933 2.165 ( -2.018 -1.903 -2.914) 4.023 2.165 ( -2.657 -0.796 2.914) 4.023 2.296 ( 7.498 3.620 -1.167) 8.407 2.296 ( 6.884 4.684 1.167) 8.407 2.460 ( 6.406 2.081 -1.406) 6.881 2.460 ( 5.005 4.507 1.406) 6.881 2.754 ( -7.977 -4.527 -1.588) 9.309 2.754 ( -7.909 -4.645 1.588) 9.309 3.037 ( -5.224 -3.875 -0.659) 6.537 3.037 ( -5.967 -2.587 0.659) 6.537 3.180 ( -2.482 0.579 -1.036) 2.751 3.180 ( -0.739 -2.439 1.036) 2.751 3.339 ( -0.873 -1.734 -1.368) 2.375 3.339 ( -1.938 0.111 1.368) 2.375 3.434 ( 0.844 -1.510 -3.046) 3.502 3.434 ( -0.885 1.486 3.046) 3.502 3.675 ( -4.503 -2.898 -0.978) 5.443 3.675 ( -4.761 -2.451 0.978) 5.443 3.958 ( -0.779 -0.801 -0.051) 1.119 3.958 ( -1.083 -0.274 0.051) 1.119 4.110 ( 0.344 -0.854 -1.009) 1.366 4.110 ( -0.568 0.725 1.009) 1.366 4.404 ( -1.050 -1.724 -0.143) 2.024 4.404 ( -2.018 -0.048 0.143) 2.024 4.583 ( 1.685 0.633 -0.573) 1.889 4.583 ( 1.391 1.143 0.573) 1.889 4.729 ( 4.420 2.286 -0.154) 4.979 4.729 ( 4.190 2.685 0.154) 4.979 6.195 ( -2.394 -1.273 -0.273) 2.725 6.195 ( -2.299 -1.437 0.273) 2.725 6.796 ( 1.708 1.452 -0.479) 2.292 6.796 ( 2.111 0.753 0.479) 2.292 7.063 ( 4.705 2.531 -4.963) 7.292 7.063 ( 4.544 2.809 4.963) 7.292 7.660 ( -3.505 -2.170 -0.474) 4.149 7.660 ( -3.631 -1.950 0.474) 4.149 9.224 ( -8.585 -5.316 -0.103) 10.098 9.224 ( -8.896 -4.777 0.103) 10.098 12.860 ( 4.638 2.213 -0.312) 5.148 12.860 ( 4.236 2.910 0.312) 5.148 12.961 ( 4.532 -0.198 -0.365) 4.551 12.961 ( 2.095 4.024 0.365) 4.551 13.065 ( 5.748 1.535 -0.925) 6.021 13.065 ( 4.203 4.211 0.925) 6.021 13.155 ( 5.299 4.323 -3.794) 7.820 13.155 ( 6.393 2.427 3.794) 7.820 14.109 ( -0.125 -0.016 -0.388) 0.408 14.109 ( -0.077 -0.100 0.388) 0.408 ======================= Grid point 188 (35/43) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 1.694 2.347 -1.810) 3.414 0.423 ( 2.880 0.294 1.810) 3.414 0.669 ( 5.837 2.892 -0.547) 6.537 0.669 ( 5.422 3.609 0.547) 6.537 0.777 ( 1.745 1.058 -0.583) 2.122 0.777 ( 1.789 0.982 0.583) 2.122 1.160 ( 6.924 5.298 -2.734) 9.137 1.160 ( 8.050 3.347 2.734) 9.137 1.355 ( 2.864 1.364 -2.191) 3.855 1.355 ( 2.613 1.798 2.191) 3.855 1.958 ( 8.454 2.027 -1.379) 8.802 1.958 ( 5.982 6.308 1.379) 8.802 2.126 ( -0.153 -0.322 -2.237) 2.265 2.126 ( -0.356 0.028 2.237) 2.265 2.485 ( 5.125 2.024 -1.158) 5.631 2.485 ( 4.315 3.426 1.158) 5.631 2.583 ( 5.176 1.876 -0.794) 5.563 2.583 ( 4.213 3.544 0.794) 5.563 2.627 ( 2.334 -0.296 -1.542) 2.813 2.627 ( 0.910 2.170 1.542) 2.813 2.897 ( -4.787 -4.274 -1.879) 6.687 2.897 ( -6.095 -2.009 1.879) 6.687 3.132 ( -2.635 -0.987 -0.921) 2.961 3.132 ( -2.172 -1.789 0.921) 2.961 3.267 ( -2.199 -5.349 0.238) 5.788 3.267 ( -5.732 0.770 -0.238) 5.788 3.406 ( -1.802 -1.580 -2.426) 3.410 3.406 ( -2.270 -0.771 2.426) 3.410 3.655 ( 1.769 0.285 -0.630) 1.900 3.655 ( 1.131 1.390 0.630) 1.900 3.959 ( 0.669 0.842 -0.498) 1.185 3.959 ( 1.063 0.159 0.498) 1.185 4.112 ( 0.512 0.006 -0.842) 0.986 4.112 ( 0.261 0.441 0.842) 0.986 4.369 ( -1.160 -1.335 -0.269) 1.789 4.369 ( -1.736 -0.337 0.269) 1.789 4.614 ( 1.379 -0.034 -0.822) 1.606 4.614 ( 0.660 1.211 0.822) 1.606 4.801 ( 2.191 0.707 -0.432) 2.342 4.801 ( 1.708 1.544 0.432) 2.342 6.138 ( -2.486 -1.231 -0.295) 2.789 6.138 ( -2.309 -1.537 0.295) 2.789 6.839 ( 1.572 1.194 -0.341) 2.003 6.839 ( 1.820 0.764 0.341) 2.003 7.131 ( 1.825 0.760 -2.726) 3.367 7.131 ( 1.570 1.201 2.726) 3.367 7.551 ( -5.420 -3.178 -0.200) 6.286 7.551 ( -5.462 -3.105 0.200) 6.286 9.060 ( -5.056 -3.087 -0.316) 5.933 9.060 ( -5.202 -2.835 0.316) 5.933 12.957 ( 3.709 1.694 -0.633) 4.126 12.957 ( 3.322 2.365 0.633) 4.126 13.017 ( 2.896 -0.903 -1.613) 3.436 13.017 ( 0.666 2.960 1.613) 3.436 13.182 ( 5.142 1.776 -2.153) 5.851 13.182 ( 4.109 3.565 2.153) 5.851 13.268 ( 3.281 3.207 -3.208) 5.598 13.268 ( 4.418 1.238 3.208) 5.598 14.108 ( -0.024 -0.027 -0.310) 0.312 14.108 ( -0.035 -0.007 0.310) 0.312 ======================= Grid point 190 (36/43) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 0.978 0.594 -1.337) 1.760 0.465 ( 1.004 0.550 1.337) 1.760 0.784 ( 1.734 0.969 -0.476) 2.043 0.784 ( 1.706 1.018 0.476) 2.043 0.827 ( 3.685 1.692 -0.919) 4.157 0.827 ( 3.307 2.345 0.919) 4.157 1.300 ( 3.322 0.813 -4.318) 5.508 1.300 ( 2.365 2.471 4.318) 5.508 1.342 ( -0.933 -1.072 -2.785) 3.127 1.342 ( -1.395 -0.272 2.785) 3.127 2.006 ( 0.196 -1.114 -0.863) 1.423 2.006 ( -0.867 0.726 0.863) 1.423 2.123 ( 0.162 -1.665 0.235) 1.690 2.123 ( -1.361 0.973 -0.235) 1.690 2.471 ( -0.754 -0.724 -0.969) 1.425 2.471 ( -1.004 -0.291 0.969) 1.425 2.655 ( 1.114 1.329 -1.188) 2.102 2.655 ( 1.708 0.301 1.188) 2.102 2.815 ( 3.467 2.620 -1.500) 4.598 2.815 ( 4.003 1.692 1.500) 4.598 2.834 ( 4.485 0.076 -1.388) 4.696 2.834 ( 2.308 3.846 1.388) 4.696 3.071 ( -2.770 -1.642 -1.438) 3.527 3.071 ( -2.807 -1.578 1.438) 3.527 3.191 ( -0.443 -3.878 0.432) 3.927 3.191 ( -3.580 1.556 -0.432) 3.927 3.360 ( -1.271 -1.149 -1.553) 2.312 3.360 ( -1.631 -0.526 1.553) 2.312 3.686 ( 1.477 -0.772 -0.382) 1.710 3.686 ( 0.070 1.666 0.382) 1.710 3.984 ( 0.650 0.858 -0.486) 1.181 3.984 ( 1.068 0.134 0.486) 1.181 4.125 ( 0.429 0.445 -0.440) 0.759 4.125 ( 0.600 0.149 0.440) 0.759 4.342 ( -0.252 -1.242 -0.190) 1.281 4.342 ( -1.202 0.402 0.190) 1.281 4.629 ( 0.915 -0.829 -0.828) 1.486 4.629 ( -0.260 1.207 0.828) 1.487 4.827 ( 0.703 -0.119 -0.415) 0.825 4.827 ( 0.249 0.669 0.415) 0.825 6.095 ( -1.201 -0.370 -0.285) 1.289 6.095 ( -0.921 -0.855 0.285) 1.289 6.869 ( 0.643 0.574 -0.206) 0.886 6.869 ( 0.818 0.270 0.206) 0.886 7.154 ( 0.530 0.019 -1.457) 1.551 7.154 ( 0.282 0.450 1.457) 1.551 7.444 ( -2.926 -1.656 -0.053) 3.362 7.444 ( -2.897 -1.706 0.053) 3.362 8.986 ( -1.445 -0.835 -0.203) 1.682 8.986 ( -1.446 -0.834 0.203) 1.682 13.007 ( 0.990 0.238 -2.136) 2.366 13.007 ( 0.702 0.738 2.136) 2.366 13.052 ( 1.841 -0.745 -0.436) 2.033 13.052 ( 0.275 1.967 0.436) 2.033 13.260 ( 1.835 1.047 -1.837) 2.799 13.260 ( 1.824 1.065 1.837) 2.799 13.329 ( 0.816 1.686 -1.894) 2.664 13.329 ( 1.868 -0.136 1.894) 2.664 14.107 ( 0.042 -0.054 -0.497) 0.502 14.107 ( -0.026 0.064 0.497) 0.502 ======================= Grid point 202 (37/43) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( -1.206 -2.089 6.177) 6.631 0.460 ( -0.095 -0.164 -0.298) 0.353 0.558 ( 1.673 2.897 0.875) 3.458 0.575 ( 1.476 2.557 -2.923) 4.155 0.684 ( 2.085 3.611 -0.401) 4.189 0.698 ( 1.436 2.487 -0.789) 2.978 0.961 ( 8.473 14.675 -4.375) 17.501 1.015 ( 3.258 5.644 1.880) 6.782 1.059 ( 6.864 11.888 3.970) 14.290 1.090 ( 4.481 7.761 -2.491) 9.302 1.447 ( 12.963 22.452 -2.234) 26.021 1.455 ( 13.370 23.157 2.525) 26.858 2.170 ( -1.221 -2.115 -2.685) 3.630 2.185 ( -0.829 -1.435 2.614) 3.095 2.252 ( 3.468 6.007 -1.156) 7.032 2.261 ( 3.800 6.582 1.540) 7.755 2.406 ( 2.548 4.412 -1.253) 5.247 2.440 ( 3.183 5.513 1.084) 6.458 2.798 ( -4.445 -7.698 1.572) 9.027 2.804 ( -4.742 -8.214 -1.524) 9.606 3.082 ( -1.668 -2.889 -0.071) 3.336 3.087 ( -3.218 -5.574 -0.174) 6.439 3.157 ( -0.647 -1.121 0.354) 1.342 3.201 ( -0.664 -1.151 -0.337) 1.371 3.365 ( 0.088 0.153 -1.688) 1.697 3.366 ( 0.217 0.375 -1.504) 1.566 3.370 ( -0.076 -0.131 0.299) 0.335 3.449 ( 0.046 0.080 3.223) 3.224 3.704 ( -4.249 -7.359 -1.654) 8.657 3.713 ( -4.689 -8.122 1.076) 9.440 3.958 ( -0.808 -1.399 -0.020) 1.615 3.960 ( -0.971 -1.681 0.186) 1.950 4.101 ( -0.036 -0.063 -0.854) 0.857 4.123 ( 0.035 0.061 0.763) 0.766 4.409 ( -0.785 -1.359 -0.146) 1.577 4.435 ( -0.278 -0.481 0.088) 0.562 4.573 ( 0.801 1.387 0.022) 1.601 4.578 ( 1.336 2.315 -0.116) 2.675 4.694 ( 3.065 5.308 -0.234) 6.134 4.704 ( 2.604 4.510 0.057) 5.208 6.208 ( -1.246 -2.159 0.246) 2.505 6.210 ( -1.184 -2.050 -0.250) 2.380 6.781 ( 1.105 1.913 0.518) 2.269 6.791 ( 1.169 2.025 -0.509) 2.393 7.027 ( 3.172 5.495 -5.392) 8.326 7.029 ( 3.357 5.814 5.573) 8.725 7.678 ( -1.719 -2.978 -0.516) 3.477 7.681 ( -1.678 -2.907 0.452) 3.387 9.276 ( -5.330 -9.233 0.054) 10.661 9.284 ( -5.238 -9.073 0.016) 10.476 12.824 ( 2.334 4.042 0.008) 4.667 12.844 ( 2.617 4.533 -0.052) 5.234 12.921 ( 2.038 3.531 0.600) 4.121 12.969 ( 3.723 6.448 -1.247) 7.549 13.018 ( 1.410 2.443 0.003) 2.820 13.042 ( 2.813 4.872 -0.358) 5.637 13.103 ( 3.391 5.873 3.934) 7.840 13.129 ( 3.677 6.369 -2.818) 7.876 14.109 ( -0.087 -0.151 0.438) 0.472 14.110 ( -0.051 -0.089 -0.460) 0.471 ======================= Grid point 204 (38/43) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( 0.776 3.599 2.142) 4.259 0.464 ( -0.438 3.291 -0.169) 3.325 0.614 ( 2.315 3.762 1.007) 4.531 0.656 ( 3.520 4.871 -1.130) 6.115 0.750 ( 2.123 1.798 0.162) 2.787 0.755 ( 2.031 1.405 -0.365) 2.496 1.128 ( 3.081 7.658 1.027) 8.318 1.188 ( 1.977 13.946 -2.043) 14.232 1.313 ( 9.422 7.922 -1.196) 12.368 1.325 ( 6.240 8.764 1.673) 10.888 1.804 ( 10.391 5.780 -1.281) 11.960 1.844 ( 12.085 7.890 1.163) 14.479 2.107 ( -2.703 -3.593 0.139) 4.498 2.129 ( -0.823 -3.402 0.364) 3.518 2.411 ( 5.136 6.222 -0.481) 8.082 2.445 ( 6.005 7.214 0.230) 9.389 2.514 ( 5.399 4.250 -0.714) 6.908 2.547 ( 3.646 4.491 0.766) 5.835 2.648 ( -3.831 -3.656 -1.881) 5.620 2.672 ( -2.718 -1.527 1.820) 3.610 2.945 ( -5.636 -5.367 -0.897) 7.834 2.984 ( -5.851 -3.228 0.704) 6.719 3.127 ( -0.925 -2.263 0.310) 2.464 3.159 ( -1.325 -3.861 -0.489) 4.112 3.287 ( -5.077 -1.039 -0.188) 5.185 3.358 ( -2.841 0.130 0.369) 2.868 3.390 ( 0.737 -2.709 -1.262) 3.078 3.422 ( -0.683 -1.884 2.036) 2.857 3.597 ( -0.223 -5.359 0.012) 5.364 3.604 ( 0.415 -5.005 -0.760) 5.079 3.949 ( 0.488 0.792 0.232) 0.959 3.958 ( 0.850 0.779 -0.070) 1.155 4.108 ( 0.465 0.895 -0.971) 1.400 4.120 ( -0.271 0.381 0.970) 1.077 4.384 ( -1.149 -0.128 0.190) 1.172 4.417 ( -1.708 0.629 -0.332) 1.850 4.601 ( 0.796 1.376 -0.317) 1.621 4.625 ( 0.879 2.802 0.247) 2.947 4.778 ( 2.077 2.331 -0.309) 3.137 4.788 ( 2.469 3.142 0.219) 4.002 6.158 ( -1.914 -2.070 0.237) 2.829 6.162 ( -1.899 -1.858 -0.241) 2.668 6.825 ( 1.488 2.041 0.406) 2.559 6.834 ( 1.214 2.252 -0.396) 2.589 7.104 ( 1.951 1.278 -3.349) 4.081 7.111 ( 1.920 1.584 3.438) 4.245 7.591 ( -3.837 -4.813 -0.337) 6.165 7.593 ( -3.956 -4.840 0.301) 6.259 9.107 ( -4.852 -5.496 -0.315) 7.338 9.114 ( -5.120 -5.461 0.299) 7.492 12.914 ( 3.182 3.525 0.308) 4.758 12.940 ( 3.384 3.777 0.043) 5.071 12.989 ( 1.511 3.468 -1.269) 3.990 13.051 ( 0.069 3.849 1.986) 4.332 13.106 ( 4.906 3.380 -1.953) 6.270 13.153 ( 4.464 3.473 -0.033) 5.656 13.209 ( 3.424 3.016 3.489) 5.744 13.245 ( 3.354 3.997 -2.448) 5.763 14.106 ( -0.039 -0.153 0.135) 0.208 14.109 ( -0.050 -0.048 -0.200) 0.211 ======================= Grid point 206 (39/43) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 0.669 4.742 0.659) 4.834 0.501 ( -0.519 4.345 -0.273) 4.384 0.727 ( 5.027 3.636 -0.273) 6.210 0.767 ( 2.356 1.724 -0.238) 2.929 0.793 ( 2.275 1.567 0.161) 2.767 0.811 ( 2.694 4.374 0.288) 5.145 1.257 ( 3.407 4.414 -1.321) 5.730 1.354 ( 1.080 11.379 0.945) 11.469 1.408 ( -2.867 5.253 -0.310) 5.993 1.439 ( -3.906 8.561 0.791) 9.443 1.947 ( 4.903 -2.277 -1.084) 5.514 2.013 ( -0.988 -1.498 0.154) 1.801 2.047 ( 4.739 -4.885 1.878) 7.060 2.105 ( 2.926 -2.323 -1.292) 3.953 2.427 ( 0.681 -4.967 0.007) 5.014 2.450 ( 0.052 -5.518 -0.135) 5.520 2.638 ( 1.135 2.549 -0.158) 2.795 2.665 ( 0.028 2.230 0.002) 2.231 2.742 ( 6.997 8.480 -0.986) 11.038 2.763 ( 7.753 9.488 0.962) 12.290 2.823 ( -2.357 -2.826 -0.901) 3.788 2.865 ( -3.188 -1.269 1.445) 3.723 3.081 ( -1.420 -3.801 0.254) 4.066 3.088 ( -1.358 -3.720 -0.579) 4.002 3.193 ( -4.194 -0.820 0.142) 4.276 3.280 ( -5.315 0.240 0.345) 5.331 3.364 ( -0.359 -1.671 -0.648) 1.828 3.389 ( -1.690 -0.979 0.557) 2.031 3.572 ( 4.260 -7.776 -0.225) 8.869 3.603 ( 4.688 -6.484 0.053) 8.001 3.979 ( 0.932 1.942 0.171) 2.161 3.992 ( 0.898 2.160 -0.055) 2.340 4.123 ( -0.036 0.569 0.730) 0.926 4.128 ( 0.134 1.250 -0.752) 1.465 4.370 ( -1.505 2.011 0.060) 2.512 4.397 ( -1.982 2.287 -0.166) 3.031 4.623 ( 0.160 1.211 -0.766) 1.442 4.660 ( -0.397 3.236 0.640) 3.323 4.824 ( 0.877 1.690 -0.390) 1.944 4.839 ( 0.431 2.171 0.410) 2.251 6.109 ( -1.629 -1.159 0.222) 2.012 6.115 ( -1.631 -0.882 -0.224) 1.867 6.866 ( 0.806 1.820 0.243) 2.005 6.873 ( 0.570 2.001 -0.235) 2.094 7.131 ( 1.217 -0.737 -1.685) 2.205 7.139 ( 1.043 -0.469 1.700) 2.049 7.467 ( -3.676 -4.966 0.003) 6.178 7.468 ( -3.681 -4.957 -0.009) 6.175 9.009 ( -2.397 -1.709 -0.243) 2.954 9.011 ( -2.554 -1.736 0.185) 3.094 12.989 ( 1.829 2.328 0.442) 2.994 13.019 ( 1.728 1.148 -0.758) 2.209 13.037 ( 0.009 4.404 -0.272) 4.412 13.086 ( -0.414 3.745 1.186) 3.950 13.212 ( 4.104 1.535 -1.654) 4.683 13.244 ( 2.703 1.589 -0.356) 3.155 13.279 ( 2.718 0.202 3.122) 4.145 13.319 ( 1.960 1.348 -1.539) 2.833 14.105 ( 0.064 -0.138 -0.234) 0.279 14.108 ( 0.002 -0.053 0.122) 0.133 ======================= Grid point 208 (40/43) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( -2.176 3.769 -1.003) 4.466 0.517 ( -2.185 3.785 1.260) 4.548 0.778 ( 0.652 -1.130 0.249) 1.328 0.782 ( 0.649 -1.124 -0.398) 1.358 0.869 ( -0.946 1.639 0.874) 2.084 0.873 ( -1.205 2.088 -1.130) 2.662 1.289 ( -0.146 0.253 -4.524) 4.533 1.400 ( -3.608 6.250 4.931) 8.740 1.402 ( -4.394 7.611 2.086) 9.032 1.469 ( -5.804 10.052 -1.904) 11.762 1.957 ( 1.873 -3.245 -2.438) 4.470 1.981 ( 2.604 -4.509 2.509) 5.780 2.052 ( 1.199 -2.076 -0.860) 2.547 2.138 ( 0.424 -0.735 -0.000) 0.849 2.415 ( 2.620 -4.538 -0.870) 5.312 2.422 ( 2.665 -4.616 0.869) 5.400 2.665 ( -0.252 0.436 1.301) 1.395 2.670 ( -0.190 0.329 -1.629) 1.672 2.788 ( 1.343 -2.325 -0.836) 2.812 2.808 ( 0.813 -1.408 1.938) 2.529 2.888 ( -1.273 2.205 -0.924) 2.709 2.930 ( -1.899 3.290 0.757) 3.873 3.031 ( 1.063 -1.842 -0.199) 2.136 3.043 ( 0.787 -1.363 -0.112) 1.577 3.146 ( -0.162 0.280 -0.432) 0.539 3.221 ( -1.001 1.734 0.445) 2.051 3.358 ( -0.435 0.754 -1.138) 1.432 3.359 ( -0.186 0.321 1.305) 1.357 3.571 ( 5.228 -9.055 -0.419) 10.464 3.613 ( 4.501 -7.795 0.309) 9.007 4.001 ( -0.796 1.379 0.043) 1.593 4.015 ( -0.914 1.583 0.116) 1.831 4.128 ( -0.062 0.107 0.188) 0.225 4.131 ( -0.072 0.125 -0.346) 0.375 4.368 ( -1.921 3.327 -0.173) 3.846 4.394 ( -2.081 3.604 0.133) 4.163 4.631 ( -0.536 0.928 -0.963) 1.441 4.674 ( -1.727 2.992 0.809) 3.548 4.841 ( -0.749 1.298 -0.344) 1.538 4.852 ( -0.928 1.607 0.398) 1.897 6.087 ( -0.074 0.129 0.214) 0.261 6.096 ( -0.210 0.365 -0.217) 0.473 6.883 ( -0.624 1.080 0.158) 1.257 6.889 ( -0.735 1.272 -0.152) 1.477 7.138 ( 0.832 -1.441 -1.091) 1.990 7.145 ( 0.685 -1.187 1.083) 1.746 7.404 ( 1.216 -2.107 0.065) 2.433 7.404 ( 1.212 -2.099 -0.058) 2.424 8.981 ( -0.192 0.333 0.118) 0.402 8.982 ( -0.203 0.352 -0.185) 0.447 13.024 ( -0.444 0.768 1.553) 1.789 13.025 ( -0.946 1.638 -1.942) 2.711 13.067 ( -1.172 2.030 0.677) 2.440 13.103 ( -1.787 3.095 0.160) 3.577 13.265 ( 0.134 -0.232 0.798) 0.842 13.270 ( 0.482 -0.835 -3.147) 3.291 13.304 ( 1.035 -1.792 2.798) 3.480 13.342 ( 0.300 -0.519 -0.705) 0.925 14.105 ( 0.082 -0.141 -0.503) 0.529 14.107 ( 0.042 -0.073 0.370) 0.379 ======================= Grid point 224 (41/43) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 2.657 4.603 -0.439) 5.333 0.528 ( 1.916 3.319 0.795) 3.915 0.709 ( 2.874 4.977 -0.280) 5.754 0.747 ( 1.280 2.216 0.074) 2.560 0.779 ( 1.135 1.966 0.333) 2.294 0.813 ( 3.057 5.295 -0.067) 6.115 1.253 ( 2.850 4.937 -1.447) 5.881 1.403 ( 4.364 7.558 1.657) 8.883 1.514 ( 4.367 7.564 2.342) 9.043 1.552 ( 7.189 12.452 -2.973) 14.682 1.872 ( 1.732 3.000 -0.843) 3.566 1.904 ( -0.298 -0.516 1.698) 1.799 2.024 ( -1.992 -3.451 -0.075) 3.985 2.053 ( -1.708 -2.958 -0.396) 3.438 2.393 ( -3.218 -5.574 -1.988) 6.736 2.411 ( -2.401 -4.159 1.444) 5.015 2.648 ( 1.050 1.818 -1.072) 2.357 2.678 ( 0.994 1.722 0.830) 2.154 2.736 ( 6.756 11.702 0.015) 13.512 2.738 ( 5.858 10.146 0.028) 11.716 2.836 ( -2.831 -4.904 -0.218) 5.666 2.897 ( -2.889 -5.004 0.644) 5.814 3.063 ( -2.501 -4.332 0.238) 5.008 3.073 ( -1.710 -2.961 -0.073) 3.420 3.299 ( -1.909 -3.306 -0.765) 3.894 3.301 ( -0.053 -0.091 -0.361) 0.376 3.366 ( -1.261 -2.183 1.669) 3.023 3.380 ( -0.546 -0.946 0.881) 1.403 3.486 ( -3.085 -5.343 -1.244) 6.294 3.489 ( -2.648 -4.587 -0.165) 5.299 3.982 ( 1.270 2.200 -0.412) 2.573 3.993 ( 1.291 2.237 0.534) 2.637 4.129 ( 0.168 0.292 0.950) 1.008 4.136 ( 0.701 1.214 -0.926) 1.680 4.398 ( 0.868 1.504 0.155) 1.744 4.428 ( 0.433 0.750 -0.328) 0.926 4.632 ( 0.859 1.488 -0.762) 1.880 4.686 ( 1.681 2.912 0.670) 3.428 4.824 ( 1.299 2.250 -0.416) 2.632 4.846 ( 1.408 2.438 0.370) 2.840 6.119 ( -0.962 -1.667 0.129) 1.929 6.126 ( -0.913 -1.581 -0.135) 1.831 6.870 ( 1.272 2.203 0.283) 2.559 6.880 ( 1.210 2.095 -0.281) 2.436 7.114 ( -0.043 -0.074 -1.770) 1.772 7.124 ( -0.020 -0.034 1.816) 1.816 7.474 ( -3.640 -6.305 -0.105) 7.281 7.474 ( -3.689 -6.389 0.089) 7.378 9.023 ( -1.596 -2.765 -0.333) 3.210 9.027 ( -1.715 -2.970 0.254) 3.439 12.987 ( 1.900 3.290 0.570) 3.842 13.006 ( 1.859 3.220 -0.069) 3.718 13.084 ( 2.670 4.625 -1.489) 5.544 13.106 ( 1.318 2.283 0.438) 2.673 13.188 ( 2.134 3.696 -0.102) 4.269 13.198 ( 0.910 1.575 0.880) 2.021 13.263 ( 1.154 1.998 1.387) 2.692 13.305 ( 1.052 1.822 -1.377) 2.515 14.104 ( -0.054 -0.094 -0.089) 0.141 14.107 ( -0.047 -0.082 -0.062) 0.113 ======================= Grid point 226 (42/43) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 0.181 4.517 -0.470) 4.545 0.587 ( -0.234 4.144 0.548) 4.186 0.747 ( 0.788 -1.265 0.016) 1.491 0.754 ( 0.405 -1.759 -0.226) 1.818 0.878 ( 3.205 5.578 -0.156) 6.435 0.915 ( 0.833 4.247 -0.075) 4.328 1.315 ( -0.329 2.273 -3.787) 4.429 1.510 ( -0.261 6.209 3.564) 7.163 1.579 ( -4.575 8.296 2.575) 9.817 1.697 ( -4.383 13.180 -2.002) 14.033 1.850 ( 2.677 -8.358 2.604) 9.154 1.916 ( -0.528 -1.477 -2.656) 3.085 2.038 ( 1.612 1.733 0.292) 2.385 2.072 ( 5.955 -0.558 -0.943) 6.055 2.308 ( 1.456 -6.907 -1.444) 7.205 2.323 ( -0.270 -7.026 1.375) 7.165 2.674 ( 0.112 1.283 0.494) 1.379 2.680 ( -0.703 -0.130 -1.232) 1.425 2.749 ( -0.606 -3.511 -0.111) 3.564 2.784 ( -1.391 -3.703 1.707) 4.308 2.915 ( 1.938 4.885 -0.398) 5.271 2.942 ( 4.528 5.379 -0.089) 7.032 3.007 ( -0.185 -1.349 -0.173) 1.372 3.034 ( -0.839 -0.539 0.384) 1.068 3.201 ( -4.710 1.005 -0.693) 4.866 3.275 ( -4.398 -0.909 0.963) 4.593 3.338 ( 3.138 -2.668 0.202) 4.124 3.376 ( -0.633 -0.251 0.126) 0.693 3.405 ( 1.343 -6.123 -0.451) 6.285 3.445 ( 3.670 -7.771 -0.094) 8.594 4.025 ( 0.498 2.349 -0.771) 2.522 4.035 ( 0.647 1.856 0.827) 2.132 4.128 ( -0.041 -0.039 0.549) 0.552 4.139 ( -0.700 -0.338 -0.597) 0.980 4.430 ( -0.486 3.167 -0.084) 3.205 4.449 ( -0.284 2.334 0.009) 2.351 4.654 ( -0.207 1.518 -1.162) 1.923 4.730 ( -0.412 3.119 1.014) 3.306 4.863 ( 0.429 1.926 -0.312) 1.998 4.878 ( -0.055 1.461 0.302) 1.493 6.096 ( -0.612 -0.153 0.082) 0.636 6.104 ( -0.495 -0.352 -0.087) 0.613 6.904 ( 0.149 1.704 0.128) 1.716 6.911 ( 0.087 1.525 -0.141) 1.534 7.110 ( 0.450 -1.020 -0.748) 1.343 7.119 ( 0.409 -1.206 0.766) 1.486 7.370 ( -1.248 -4.177 0.011) 4.359 7.370 ( -1.237 -4.221 -0.008) 4.398 8.991 ( -0.622 -0.263 -0.088) 0.681 8.992 ( -0.631 -0.330 -0.024) 0.712 13.036 ( 0.565 1.754 0.946) 2.072 13.063 ( 0.319 3.373 -0.885) 3.501 13.122 ( -1.756 3.661 0.283) 4.070 13.164 ( -0.182 3.874 -0.146) 3.881 13.217 ( 2.381 -1.983 -0.714) 3.179 13.251 ( 1.923 0.539 0.618) 2.091 13.282 ( 0.171 -0.483 0.586) 0.778 13.321 ( 0.630 -0.932 -0.376) 1.186 14.103 ( 0.040 -0.066 -0.270) 0.281 14.106 ( 0.005 -0.137 0.057) 0.149 ======================= Grid point 244 (43/43) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( -0.000 -0.000 -0.640) 0.640 0.644 ( -0.000 -0.000 0.709) 0.709 0.721 ( -0.090 -0.156 -0.093) 0.202 0.721 ( 0.090 0.156 -0.093) 0.202 0.953 ( -0.490 -0.849 -0.190) 0.999 0.953 ( 0.490 0.849 -0.190) 0.999 1.342 ( 0.000 0.000 -4.865) 4.865 1.605 ( -0.000 -0.000 5.452) 5.452 1.684 ( -2.744 -4.752 1.577) 5.710 1.684 ( 2.744 4.752 1.577) 5.710 1.891 ( -2.140 -3.707 -1.859) 4.667 1.891 ( 2.140 3.707 -1.859) 4.667 2.098 ( -0.000 -0.000 -3.009) 3.009 2.102 ( -0.000 -0.000 2.188) 2.188 2.197 ( -0.406 -0.704 0.111) 0.820 2.197 ( 0.406 0.704 0.111) 0.820 2.684 ( -0.527 -0.912 -1.538) 1.864 2.684 ( 0.527 0.912 -1.538) 1.864 2.717 ( -1.054 -1.825 2.087) 2.966 2.717 ( 1.054 1.825 2.087) 2.966 2.940 ( -0.000 -0.000 -0.263) 0.263 2.968 ( 0.000 0.000 0.021) 0.021 3.053 ( -0.810 -1.402 -0.371) 1.661 3.053 ( 0.810 1.402 -0.371) 1.661 3.232 ( -1.215 -2.105 0.293) 2.448 3.232 ( 1.215 2.105 0.293) 2.448 3.263 ( 0.000 0.000 0.159) 0.159 3.351 ( -0.000 -0.000 0.201) 0.201 3.377 ( -0.080 -0.139 -0.135) 0.210 3.377 ( 0.080 0.139 -0.135) 0.210 4.055 ( -0.000 -0.000 -1.554) 1.554 4.055 ( -0.000 -0.000 1.396) 1.396 4.128 ( -0.130 -0.225 0.059) 0.267 4.128 ( 0.130 0.225 0.059) 0.267 4.470 ( -0.238 -0.411 -0.022) 0.476 4.470 ( 0.238 0.411 -0.022) 0.476 4.672 ( -0.000 -0.000 -1.383) 1.383 4.764 ( -0.000 -0.000 1.259) 1.259 4.889 ( -0.238 -0.412 -0.035) 0.477 4.889 ( 0.238 0.412 -0.035) 0.477 6.098 ( -0.124 -0.215 -0.003) 0.249 6.098 ( 0.124 0.215 -0.003) 0.249 6.925 ( -0.113 -0.195 -0.019) 0.226 6.925 ( 0.113 0.195 -0.019) 0.226 7.102 ( -0.154 -0.267 0.019) 0.308 7.102 ( 0.154 0.267 0.019) 0.308 7.323 ( -0.000 -0.000 -0.041) 0.041 7.323 ( -0.000 -0.000 0.045) 0.045 8.990 ( -0.005 -0.008 -0.067) 0.068 8.990 ( 0.005 0.008 -0.067) 0.068 13.054 ( -0.000 -0.000 1.017) 1.017 13.124 ( -0.000 -0.000 -1.464) 1.464 13.166 ( -0.388 -0.673 0.325) 0.842 13.166 ( 0.388 0.673 0.325) 0.842 13.223 ( -0.000 -0.000 0.063) 0.063 13.261 ( -0.186 -0.322 -0.143) 0.399 13.261 ( 0.186 0.322 -0.143) 0.399 13.303 ( -0.000 -0.000 0.387) 0.387 14.103 ( -0.041 -0.072 -0.126) 0.151 14.103 ( 0.041 0.072 -0.126) 0.151 =================== 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 3/19440 10.0 0.363 0.363 0.774 0.000 -0.000 -0.000 3/19440 20.0 0.236 0.236 0.294 0.000 -0.000 -0.000 3/19440 30.0 0.195 0.195 0.180 0.000 -0.000 -0.000 3/19440 40.0 0.173 0.173 0.130 0.000 -0.000 -0.000 3/19440 50.0 0.159 0.159 0.103 0.000 -0.000 -0.000 3/19440 60.0 0.150 0.150 0.087 0.000 -0.000 -0.000 3/19440 70.0 0.143 0.143 0.076 0.000 -0.000 -0.000 3/19440 80.0 0.138 0.138 0.068 0.000 -0.000 -0.000 3/19440 90.0 0.133 0.133 0.062 0.000 -0.000 -0.000 3/19440 100.0 0.129 0.129 0.057 0.000 -0.000 -0.000 3/19440 110.0 0.125 0.125 0.054 0.000 0.000 -0.000 3/19440 120.0 0.121 0.121 0.050 0.000 0.000 -0.000 3/19440 130.0 0.117 0.117 0.048 0.000 0.000 -0.000 3/19440 140.0 0.114 0.114 0.045 0.000 0.000 -0.000 3/19440 150.0 0.111 0.111 0.043 0.000 0.000 -0.000 3/19440 160.0 0.107 0.107 0.041 0.000 0.000 -0.000 3/19440 170.0 0.104 0.104 0.039 0.000 0.000 -0.000 3/19440 180.0 0.101 0.101 0.038 0.000 0.000 -0.000 3/19440 190.0 0.098 0.098 0.036 0.000 0.000 -0.000 3/19440 200.0 0.095 0.095 0.035 0.000 0.000 -0.000 3/19440 210.0 0.092 0.092 0.034 0.000 0.000 -0.000 3/19440 220.0 0.090 0.090 0.032 0.000 0.000 -0.000 3/19440 230.0 0.087 0.087 0.031 0.000 0.000 -0.000 3/19440 240.0 0.085 0.085 0.030 0.000 0.000 -0.000 3/19440 250.0 0.082 0.082 0.029 0.000 0.000 -0.000 3/19440 260.0 0.080 0.080 0.028 0.000 0.000 -0.000 3/19440 270.0 0.078 0.078 0.027 0.000 0.000 -0.000 3/19440 280.0 0.076 0.076 0.027 0.000 0.000 -0.000 3/19440 290.0 0.074 0.074 0.026 0.000 0.000 -0.000 3/19440 300.0 0.072 0.072 0.025 0.000 0.000 -0.000 3/19440 310.0 0.070 0.070 0.024 0.000 0.000 -0.000 3/19440 320.0 0.069 0.069 0.024 0.000 0.000 -0.000 3/19440 330.0 0.067 0.067 0.023 0.000 0.000 -0.000 3/19440 340.0 0.066 0.066 0.023 0.000 0.000 -0.000 3/19440 350.0 0.064 0.064 0.022 0.000 0.000 -0.000 3/19440 360.0 0.063 0.063 0.021 0.000 0.000 -0.000 3/19440 370.0 0.061 0.061 0.021 0.000 0.000 -0.000 3/19440 380.0 0.060 0.060 0.020 0.000 0.000 -0.000 3/19440 390.0 0.059 0.059 0.020 0.000 0.000 -0.000 3/19440 400.0 0.057 0.057 0.020 0.000 0.000 -0.000 3/19440 410.0 0.056 0.056 0.019 0.000 0.000 -0.000 3/19440 420.0 0.055 0.055 0.019 0.000 0.000 -0.000 3/19440 430.0 0.054 0.054 0.018 0.000 0.000 -0.000 3/19440 440.0 0.053 0.053 0.018 0.000 0.000 -0.000 3/19440 450.0 0.052 0.052 0.018 0.000 0.000 -0.000 3/19440 460.0 0.051 0.051 0.017 0.000 0.000 -0.000 3/19440 470.0 0.050 0.050 0.017 0.000 0.000 -0.000 3/19440 480.0 0.049 0.049 0.017 0.000 0.000 -0.000 3/19440 490.0 0.048 0.048 0.016 0.000 0.000 -0.000 3/19440 500.0 0.047 0.047 0.016 0.000 0.000 -0.000 3/19440 510.0 0.046 0.046 0.016 0.000 0.000 -0.000 3/19440 520.0 0.046 0.046 0.015 0.000 0.000 -0.000 3/19440 530.0 0.045 0.045 0.015 0.000 0.000 -0.000 3/19440 540.0 0.044 0.044 0.015 0.000 0.000 -0.000 3/19440 550.0 0.043 0.043 0.015 0.000 0.000 -0.000 3/19440 560.0 0.043 0.043 0.014 0.000 0.000 -0.000 3/19440 570.0 0.042 0.042 0.014 0.000 0.000 -0.000 3/19440 580.0 0.041 0.041 0.014 0.000 0.000 -0.000 3/19440 590.0 0.041 0.041 0.014 0.000 0.000 -0.000 3/19440 600.0 0.040 0.040 0.013 0.000 0.000 -0.000 3/19440 610.0 0.039 0.039 0.013 0.000 0.000 -0.000 3/19440 620.0 0.039 0.039 0.013 0.000 0.000 -0.000 3/19440 630.0 0.038 0.038 0.013 0.000 0.000 -0.000 3/19440 640.0 0.038 0.038 0.013 0.000 0.000 -0.000 3/19440 650.0 0.037 0.037 0.012 0.000 0.000 -0.000 3/19440 660.0 0.037 0.037 0.012 0.000 0.000 -0.000 3/19440 670.0 0.036 0.036 0.012 0.000 0.000 -0.000 3/19440 680.0 0.036 0.036 0.012 0.000 0.000 -0.000 3/19440 690.0 0.035 0.035 0.012 0.000 0.000 -0.000 3/19440 700.0 0.035 0.035 0.012 0.000 0.000 -0.000 3/19440 710.0 0.034 0.034 0.011 0.000 0.000 -0.000 3/19440 720.0 0.034 0.034 0.011 0.000 0.000 -0.000 3/19440 730.0 0.033 0.033 0.011 0.000 0.000 -0.000 3/19440 740.0 0.033 0.033 0.011 0.000 0.000 -0.000 3/19440 750.0 0.032 0.032 0.011 0.000 0.000 -0.000 3/19440 760.0 0.032 0.032 0.011 0.000 0.000 -0.000 3/19440 770.0 0.032 0.032 0.011 0.000 0.000 -0.000 3/19440 780.0 0.031 0.031 0.010 0.000 0.000 -0.000 3/19440 790.0 0.031 0.031 0.010 0.000 0.000 -0.000 3/19440 800.0 0.030 0.030 0.010 0.000 0.000 -0.000 3/19440 810.0 0.030 0.030 0.010 0.000 0.000 -0.000 3/19440 820.0 0.030 0.030 0.010 0.000 0.000 -0.000 3/19440 830.0 0.029 0.029 0.010 0.000 0.000 -0.000 3/19440 840.0 0.029 0.029 0.010 0.000 0.000 -0.000 3/19440 850.0 0.029 0.029 0.010 0.000 0.000 -0.000 3/19440 860.0 0.028 0.028 0.009 0.000 0.000 -0.000 3/19440 870.0 0.028 0.028 0.009 0.000 0.000 -0.000 3/19440 880.0 0.028 0.028 0.009 0.000 0.000 -0.000 3/19440 890.0 0.028 0.028 0.009 0.000 0.000 -0.000 3/19440 900.0 0.027 0.027 0.009 0.000 0.000 -0.000 3/19440 910.0 0.027 0.027 0.009 0.000 0.000 -0.000 3/19440 920.0 0.027 0.027 0.009 0.000 0.000 -0.000 3/19440 930.0 0.026 0.026 0.009 0.000 0.000 -0.000 3/19440 940.0 0.026 0.026 0.009 0.000 0.000 -0.000 3/19440 950.0 0.026 0.026 0.009 0.000 0.000 -0.000 3/19440 960.0 0.026 0.026 0.009 0.000 0.000 -0.000 3/19440 970.0 0.025 0.025 0.008 0.000 0.000 -0.000 3/19440 980.0 0.025 0.025 0.008 0.000 0.000 -0.000 3/19440 990.0 0.025 0.025 0.008 0.000 0.000 -0.000 3/19440 1000.0 0.025 0.025 0.008 0.000 0.000 -0.000 3/19440 Thermal conductivity related properties were written into "kappa-m994.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:17:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|