----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:04:19]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P31c (159) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.126389978966832 0.000000000000000 0.000000000000000 b -2.563194989483416 4.439583951491250 0.000000000000000 c 0.000000000000000 0.000000000000000 8.707172370000000 Atomic positions (fractional): *1 Li 0.33333333333333 0.66666666666667 0.50651075883742 6.941 2 Li 0.66666666666667 0.33333333333333 0.00651075883742 6.941 *3 O 0.94292858835911 0.60497913906511 0.56181257090655 15.999 4 O 0.60497913906511 0.94292858835911 0.06181257090655 15.999 5 O 0.66205055070600 0.05707141164089 0.56181257090655 15.999 6 O 0.39502086093489 0.33794944929400 0.56181257090655 15.999 *7 O 0.33333333333333 0.66666666666667 0.28762702407478 15.999 8 O 0.66666666666667 0.33333333333333 0.78762702407478 15.999 9 O 0.33794944929400 0.39502086093489 0.06181257090655 15.999 10 O 0.05707141164089 0.66205055070600 0.06181257090655 15.999 *11 S 0.33333333333333 0.66666666666667 0.11709540643185 32.065 12 S 0.66666666666667 0.33333333333333 0.61709540643185 32.065 *13 K 0.00000000000000 0.00000000000000 0.81882911793632 39.098 14 K 0.00000000000000 0.00000000000000 0.31882911793632 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.126389978966832 0.000000000000000 0.000000000000000 b -2.563194989483416 4.439583951491250 0.000000000000000 c 0.000000000000000 0.000000000000000 8.707172370000000 Atomic positions (fractional): *1 Li 0.33333333333333 0.66666666666667 0.50651075883742 6.941 > 1 2 Li 0.66666666666667 0.33333333333333 0.00651075883742 6.941 > 2 *3 O 0.94292858835911 0.60497913906511 0.56181257090655 15.999 > 3 4 O 0.60497913906511 0.94292858835911 0.06181257090655 15.999 > 4 5 O 0.66205055070600 0.05707141164089 0.56181257090655 15.999 > 5 6 O 0.39502086093489 0.33794944929400 0.56181257090655 15.999 > 6 *7 O 0.33333333333333 0.66666666666667 0.28762702407478 15.999 > 7 8 O 0.66666666666667 0.33333333333333 0.78762702407478 15.999 > 8 9 O 0.33794944929400 0.39502086093489 0.06181257090655 15.999 > 9 10 O 0.05707141164089 0.66205055070600 0.06181257090655 15.999 > 10 *11 S 0.33333333333333 0.66666666666667 0.11709540643185 32.065 > 11 12 S 0.66666666666667 0.33333333333333 0.61709540643185 32.065 > 12 *13 K 0.00000000000000 0.00000000000000 0.81882911793632 39.098 > 13 14 K 0.00000000000000 0.00000000000000 0.31882911793632 39.098 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.252779957933663 0.000000000000000 0.000000000000000 b -5.126389978966832 8.879167902982500 0.000000000000000 c 0.000000000000000 0.000000000000000 17.414344740000001 Atomic positions (fractional): *1 Li 0.16666666666667 0.33333333333333 0.25325537941871 6.941 > 1 2 Li 0.66666666666667 0.33333333333333 0.25325537941871 6.941 > 1 3 Li 0.16666666666667 0.83333333333333 0.25325537941871 6.941 > 1 4 Li 0.66666666666667 0.83333333333333 0.25325537941871 6.941 > 1 5 Li 0.16666666666667 0.33333333333333 0.75325537941871 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.75325537941871 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.75325537941871 6.941 > 1 8 Li 0.66666666666667 0.83333333333333 0.75325537941871 6.941 > 1 9 Li 0.33333333333333 0.16666666666667 0.00325537941871 6.941 > 2 10 Li 0.83333333333333 0.16666666666667 0.00325537941871 6.941 > 2 11 Li 0.33333333333333 0.66666666666667 0.00325537941871 6.941 > 2 12 Li 0.83333333333333 0.66666666666667 0.00325537941871 6.941 > 2 13 Li 0.33333333333333 0.16666666666667 0.50325537941871 6.941 > 2 14 Li 0.83333333333333 0.16666666666667 0.50325537941871 6.941 > 2 15 Li 0.33333333333333 0.66666666666667 0.50325537941871 6.941 > 2 16 Li 0.83333333333333 0.66666666666667 0.50325537941871 6.941 > 2 *17 O 0.47146429417956 0.30248956953256 0.28090628545327 15.999 > 3 18 O 0.97146429417956 0.30248956953256 0.28090628545327 15.999 > 3 19 O 0.47146429417956 0.80248956953256 0.28090628545327 15.999 > 3 20 O 0.97146429417956 0.80248956953256 0.28090628545327 15.999 > 3 21 O 0.47146429417956 0.30248956953256 0.78090628545327 15.999 > 3 22 O 0.97146429417956 0.30248956953256 0.78090628545327 15.999 > 3 23 O 0.47146429417956 0.80248956953256 0.78090628545327 15.999 > 3 24 O 0.97146429417956 0.80248956953256 0.78090628545327 15.999 > 3 25 O 0.30248956953256 0.47146429417956 0.03090628545327 15.999 > 4 26 O 0.80248956953256 0.47146429417956 0.03090628545327 15.999 > 4 27 O 0.30248956953256 0.97146429417956 0.03090628545327 15.999 > 4 28 O 0.80248956953256 0.97146429417956 0.03090628545327 15.999 > 4 29 O 0.30248956953256 0.47146429417956 0.53090628545327 15.999 > 4 30 O 0.80248956953256 0.47146429417956 0.53090628545327 15.999 > 4 31 O 0.30248956953256 0.97146429417956 0.53090628545327 15.999 > 4 32 O 0.80248956953256 0.97146429417956 0.53090628545327 15.999 > 4 33 O 0.33102527535300 0.02853570582044 0.28090628545327 15.999 > 5 34 O 0.83102527535300 0.02853570582044 0.28090628545327 15.999 > 5 35 O 0.33102527535300 0.52853570582044 0.28090628545327 15.999 > 5 36 O 0.83102527535300 0.52853570582044 0.28090628545327 15.999 > 5 37 O 0.33102527535300 0.02853570582044 0.78090628545327 15.999 > 5 38 O 0.83102527535300 0.02853570582044 0.78090628545327 15.999 > 5 39 O 0.33102527535300 0.52853570582044 0.78090628545327 15.999 > 5 40 O 0.83102527535300 0.52853570582044 0.78090628545327 15.999 > 5 41 O 0.19751043046744 0.16897472464700 0.28090628545327 15.999 > 6 42 O 0.69751043046744 0.16897472464700 0.28090628545327 15.999 > 6 43 O 0.19751043046744 0.66897472464700 0.28090628545327 15.999 > 6 44 O 0.69751043046744 0.66897472464700 0.28090628545327 15.999 > 6 45 O 0.19751043046744 0.16897472464700 0.78090628545327 15.999 > 6 46 O 0.69751043046744 0.16897472464700 0.78090628545327 15.999 > 6 47 O 0.19751043046744 0.66897472464700 0.78090628545327 15.999 > 6 48 O 0.69751043046744 0.66897472464700 0.78090628545327 15.999 > 6 *49 O 0.16666666666667 0.33333333333333 0.14381351203739 15.999 > 7 50 O 0.66666666666667 0.33333333333333 0.14381351203739 15.999 > 7 51 O 0.16666666666667 0.83333333333333 0.14381351203739 15.999 > 7 52 O 0.66666666666667 0.83333333333333 0.14381351203739 15.999 > 7 53 O 0.16666666666667 0.33333333333333 0.64381351203739 15.999 > 7 54 O 0.66666666666667 0.33333333333333 0.64381351203739 15.999 > 7 55 O 0.16666666666667 0.83333333333333 0.64381351203739 15.999 > 7 56 O 0.66666666666667 0.83333333333333 0.64381351203739 15.999 > 7 57 O 0.33333333333333 0.16666666666667 0.39381351203739 15.999 > 8 58 O 0.83333333333333 0.16666666666667 0.39381351203739 15.999 > 8 59 O 0.33333333333333 0.66666666666667 0.39381351203739 15.999 > 8 60 O 0.83333333333333 0.66666666666667 0.39381351203739 15.999 > 8 61 O 0.33333333333333 0.16666666666667 0.89381351203739 15.999 > 8 62 O 0.83333333333333 0.16666666666667 0.89381351203739 15.999 > 8 63 O 0.33333333333333 0.66666666666667 0.89381351203739 15.999 > 8 64 O 0.83333333333333 0.66666666666667 0.89381351203739 15.999 > 8 65 O 0.16897472464700 0.19751043046744 0.03090628545327 15.999 > 9 66 O 0.66897472464700 0.19751043046744 0.03090628545327 15.999 > 9 67 O 0.16897472464700 0.69751043046744 0.03090628545327 15.999 > 9 68 O 0.66897472464700 0.69751043046744 0.03090628545327 15.999 > 9 69 O 0.16897472464700 0.19751043046744 0.53090628545327 15.999 > 9 70 O 0.66897472464700 0.19751043046744 0.53090628545327 15.999 > 9 71 O 0.16897472464700 0.69751043046744 0.53090628545327 15.999 > 9 72 O 0.66897472464700 0.69751043046744 0.53090628545327 15.999 > 9 73 O 0.02853570582044 0.33102527535300 0.03090628545327 15.999 > 10 74 O 0.52853570582044 0.33102527535300 0.03090628545327 15.999 > 10 75 O 0.02853570582044 0.83102527535300 0.03090628545327 15.999 > 10 76 O 0.52853570582044 0.83102527535300 0.03090628545327 15.999 > 10 77 O 0.02853570582044 0.33102527535300 0.53090628545327 15.999 > 10 78 O 0.52853570582044 0.33102527535300 0.53090628545327 15.999 > 10 79 O 0.02853570582044 0.83102527535300 0.53090628545327 15.999 > 10 80 O 0.52853570582044 0.83102527535300 0.53090628545327 15.999 > 10 *81 S 0.16666666666667 0.33333333333333 0.05854770321593 32.065 > 11 82 S 0.66666666666667 0.33333333333333 0.05854770321593 32.065 > 11 83 S 0.16666666666667 0.83333333333333 0.05854770321593 32.065 > 11 84 S 0.66666666666667 0.83333333333333 0.05854770321593 32.065 > 11 85 S 0.16666666666667 0.33333333333333 0.55854770321593 32.065 > 11 86 S 0.66666666666667 0.33333333333333 0.55854770321593 32.065 > 11 87 S 0.16666666666667 0.83333333333333 0.55854770321593 32.065 > 11 88 S 0.66666666666667 0.83333333333333 0.55854770321593 32.065 > 11 89 S 0.33333333333333 0.16666666666667 0.30854770321593 32.065 > 12 90 S 0.83333333333333 0.16666666666667 0.30854770321593 32.065 > 12 91 S 0.33333333333333 0.66666666666667 0.30854770321593 32.065 > 12 92 S 0.83333333333333 0.66666666666667 0.30854770321593 32.065 > 12 93 S 0.33333333333333 0.16666666666667 0.80854770321593 32.065 > 12 94 S 0.83333333333333 0.16666666666667 0.80854770321593 32.065 > 12 95 S 0.33333333333333 0.66666666666667 0.80854770321593 32.065 > 12 96 S 0.83333333333333 0.66666666666667 0.80854770321593 32.065 > 12 *97 K 0.00000000000000 0.00000000000000 0.40941455896816 39.098 > 13 98 K 0.50000000000000 0.00000000000000 0.40941455896816 39.098 > 13 99 K 0.00000000000000 0.50000000000000 0.40941455896816 39.098 > 13 100 K 0.50000000000000 0.50000000000000 0.40941455896816 39.098 > 13 101 K 0.00000000000000 0.00000000000000 0.90941455896816 39.098 > 13 102 K 0.50000000000000 0.00000000000000 0.90941455896816 39.098 > 13 103 K 0.00000000000000 0.50000000000000 0.90941455896816 39.098 > 13 104 K 0.50000000000000 0.50000000000000 0.90941455896816 39.098 > 13 105 K 0.00000000000000 0.00000000000000 0.15941455896816 39.098 > 14 106 K 0.50000000000000 0.00000000000000 0.15941455896816 39.098 > 14 107 K 0.00000000000000 0.50000000000000 0.15941455896816 39.098 > 14 108 K 0.50000000000000 0.50000000000000 0.15941455896816 39.098 > 14 109 K 0.00000000000000 0.00000000000000 0.65941455896816 39.098 > 14 110 K 0.50000000000000 0.00000000000000 0.65941455896816 39.098 > 14 111 K 0.00000000000000 0.50000000000000 0.65941455896816 39.098 > 14 112 K 0.50000000000000 0.50000000000000 0.65941455896816 39.098 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2669063 0.0000000 0.0000000 0.0000000 2.2669063 0.0000000 0.0000000 0.0000000 2.2744172 -------------------------- Born effective charges -------------------------- 1 Li 1.0985151 -0.1225233 -0.0000000 0.1225233 1.0985151 -0.0000000 0.0000000 0.0000000 1.1261212 2 Li 1.0985151 0.1225233 -0.0000000 -0.1225233 1.0985151 -0.0000000 0.0000000 0.0000000 1.1261212 3 O -1.3455526 -0.4545043 0.2318699 -0.5052283 -1.7211640 0.3293384 0.2713959 0.3320048 -1.0995239 4 O -1.2116848 -0.4279396 0.1692805 -0.3772157 -1.8550318 0.3654744 0.1518266 0.4010382 -1.0995239 5 O -1.2116848 0.4279396 0.1692805 0.3772157 -1.8550318 -0.3654744 0.1518266 -0.4010382 -1.0995239 6 O -2.0428376 0.1026506 -0.4011504 0.0519266 -1.0238791 0.0361360 -0.4232226 0.0690334 -1.0995239 7 O -0.9764547 0.0152628 -0.0000000 -0.0152628 -0.9764547 -0.0000000 0.0000000 0.0000000 -2.3368548 8 O -0.9764547 -0.0152628 -0.0000000 0.0152628 -0.9764547 -0.0000000 0.0000000 0.0000000 -2.3368548 9 O -1.3455526 0.4545043 0.2318699 0.5052283 -1.7211640 -0.3293384 0.2713959 -0.3320048 -1.0995239 10 O -2.0428376 -0.1026506 -0.4011504 -0.0519266 -1.0238791 -0.0361360 -0.4232226 -0.0690334 -1.0995239 11 S 3.3016873 0.0209452 -0.0000000 -0.0209452 3.3016873 -0.0000000 0.0000000 0.0000000 3.2414468 12 S 3.3016873 -0.0209452 -0.0000000 0.0209452 3.3016873 -0.0000000 0.0000000 0.0000000 3.2414468 13 K 1.1763273 -0.0088724 -0.0000000 0.0088724 1.1763273 -0.0000000 0.0000000 0.0000000 1.2678584 14 K 1.1763273 0.0088724 -0.0000000 -0.0088724 1.1763273 -0.0000000 0.0000000 0.0000000 1.2678584 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1204 Number of blocks in projector: 632 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 238 eigenvectors found. (2) Block: 500 / 560 (2) 240 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 548 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 164 Use standard eigh solver. Tree of FC basis block matrices: - (1204, 1183), data: False |-- (164, 159), data: True |-- (480, 476), data: True |-- (560, 548), data: False |-- (560, 548), data: False |-- (560, 16), data: (560, 28) @ (28, 16) |-- (60, 54), data: True |-- (250, 240), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 320 - Time: 1.398 Solver_block: 200 / 320 - Time: 1.382 Solver_block: 300 / 320 - Time: 1.376 Solver_block: 320 / 320 - Time: 0.341 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.536 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1204 Number of blocks in projector: 632 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 238 eigenvectors found. (2) Block: 500 / 560 (2) 240 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 548 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 164 Use standard eigh solver. Tree of FC basis block matrices: - (1204, 1183), data: False |-- (164, 159), data: True |-- (480, 476), data: True |-- (560, 548), data: False |-- (560, 548), data: False |-- (560, 16), data: (560, 28) @ (28, 16) |-- (60, 54), data: True |-- (250, 240), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:04:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:04:39]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P31c (159) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.126389978966832 0.000000000000000 0.000000000000000 b -2.563194989483416 4.439583951491250 0.000000000000000 c 0.000000000000000 0.000000000000000 8.707172370000000 Atomic positions (fractional): 1 Li 0.33333333333333 0.66666666666667 0.50651075883742 6.941 2 Li 0.66666666666667 0.33333333333333 0.00651075883742 6.941 3 O 0.94292858835911 0.60497913906511 0.56181257090655 15.999 4 O 0.60497913906511 0.94292858835911 0.06181257090655 15.999 5 O 0.66205055070600 0.05707141164089 0.56181257090655 15.999 6 O 0.39502086093489 0.33794944929400 0.56181257090655 15.999 7 O 0.33333333333333 0.66666666666667 0.28762702407478 15.999 8 O 0.66666666666667 0.33333333333333 0.78762702407478 15.999 9 O 0.33794944929400 0.39502086093489 0.06181257090655 15.999 10 O 0.05707141164089 0.66205055070600 0.06181257090655 15.999 11 S 0.33333333333333 0.66666666666667 0.11709540643185 32.065 12 S 0.66666666666667 0.33333333333333 0.61709540643185 32.065 13 K 0.00000000000000 0.00000000000000 0.81882911793632 39.098 14 K 0.00000000000000 0.00000000000000 0.31882911793632 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.252779957933663 0.000000000000000 0.000000000000000 b -5.126389978966832 8.879167902982500 0.000000000000000 c 0.000000000000000 0.000000000000000 17.414344740000001 Atomic positions (fractional): 1 Li 0.16666666666667 0.33333333333333 0.25325537941871 6.941 > 1 2 Li 0.66666666666667 0.33333333333333 0.25325537941871 6.941 > 1 3 Li 0.16666666666667 0.83333333333333 0.25325537941871 6.941 > 1 4 Li 0.66666666666667 0.83333333333333 0.25325537941871 6.941 > 1 5 Li 0.16666666666667 0.33333333333333 0.75325537941871 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.75325537941871 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.75325537941871 6.941 > 1 8 Li 0.66666666666667 0.83333333333333 0.75325537941871 6.941 > 1 9 Li 0.33333333333333 0.16666666666667 0.00325537941871 6.941 > 9 10 Li 0.83333333333333 0.16666666666667 0.00325537941871 6.941 > 9 11 Li 0.33333333333333 0.66666666666667 0.00325537941871 6.941 > 9 12 Li 0.83333333333333 0.66666666666667 0.00325537941871 6.941 > 9 13 Li 0.33333333333333 0.16666666666667 0.50325537941871 6.941 > 9 14 Li 0.83333333333333 0.16666666666667 0.50325537941871 6.941 > 9 15 Li 0.33333333333333 0.66666666666667 0.50325537941871 6.941 > 9 16 Li 0.83333333333333 0.66666666666667 0.50325537941871 6.941 > 9 17 O 0.47146429417956 0.30248956953256 0.28090628545327 15.999 > 17 18 O 0.97146429417956 0.30248956953256 0.28090628545327 15.999 > 17 19 O 0.47146429417956 0.80248956953256 0.28090628545327 15.999 > 17 20 O 0.97146429417956 0.80248956953256 0.28090628545327 15.999 > 17 21 O 0.47146429417956 0.30248956953256 0.78090628545327 15.999 > 17 22 O 0.97146429417956 0.30248956953256 0.78090628545327 15.999 > 17 23 O 0.47146429417956 0.80248956953256 0.78090628545327 15.999 > 17 24 O 0.97146429417956 0.80248956953256 0.78090628545327 15.999 > 17 25 O 0.30248956953256 0.47146429417956 0.03090628545327 15.999 > 25 26 O 0.80248956953256 0.47146429417956 0.03090628545327 15.999 > 25 27 O 0.30248956953256 0.97146429417956 0.03090628545327 15.999 > 25 28 O 0.80248956953256 0.97146429417956 0.03090628545327 15.999 > 25 29 O 0.30248956953256 0.47146429417956 0.53090628545327 15.999 > 25 30 O 0.80248956953256 0.47146429417956 0.53090628545327 15.999 > 25 31 O 0.30248956953256 0.97146429417956 0.53090628545327 15.999 > 25 32 O 0.80248956953256 0.97146429417956 0.53090628545327 15.999 > 25 33 O 0.33102527535300 0.02853570582044 0.28090628545327 15.999 > 33 34 O 0.83102527535300 0.02853570582044 0.28090628545327 15.999 > 33 35 O 0.33102527535300 0.52853570582044 0.28090628545327 15.999 > 33 36 O 0.83102527535300 0.52853570582044 0.28090628545327 15.999 > 33 37 O 0.33102527535300 0.02853570582044 0.78090628545327 15.999 > 33 38 O 0.83102527535300 0.02853570582044 0.78090628545327 15.999 > 33 39 O 0.33102527535300 0.52853570582044 0.78090628545327 15.999 > 33 40 O 0.83102527535300 0.52853570582044 0.78090628545327 15.999 > 33 41 O 0.19751043046744 0.16897472464700 0.28090628545327 15.999 > 41 42 O 0.69751043046744 0.16897472464700 0.28090628545327 15.999 > 41 43 O 0.19751043046744 0.66897472464700 0.28090628545327 15.999 > 41 44 O 0.69751043046744 0.66897472464700 0.28090628545327 15.999 > 41 45 O 0.19751043046744 0.16897472464700 0.78090628545327 15.999 > 41 46 O 0.69751043046744 0.16897472464700 0.78090628545327 15.999 > 41 47 O 0.19751043046744 0.66897472464700 0.78090628545327 15.999 > 41 48 O 0.69751043046744 0.66897472464700 0.78090628545327 15.999 > 41 49 O 0.16666666666667 0.33333333333333 0.14381351203739 15.999 > 49 50 O 0.66666666666667 0.33333333333333 0.14381351203739 15.999 > 49 51 O 0.16666666666667 0.83333333333333 0.14381351203739 15.999 > 49 52 O 0.66666666666667 0.83333333333333 0.14381351203739 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.64381351203739 15.999 > 49 54 O 0.66666666666667 0.33333333333333 0.64381351203739 15.999 > 49 55 O 0.16666666666667 0.83333333333333 0.64381351203739 15.999 > 49 56 O 0.66666666666667 0.83333333333333 0.64381351203739 15.999 > 49 57 O 0.33333333333333 0.16666666666667 0.39381351203739 15.999 > 57 58 O 0.83333333333333 0.16666666666667 0.39381351203739 15.999 > 57 59 O 0.33333333333333 0.66666666666667 0.39381351203739 15.999 > 57 60 O 0.83333333333333 0.66666666666667 0.39381351203739 15.999 > 57 61 O 0.33333333333333 0.16666666666667 0.89381351203739 15.999 > 57 62 O 0.83333333333333 0.16666666666667 0.89381351203739 15.999 > 57 63 O 0.33333333333333 0.66666666666667 0.89381351203739 15.999 > 57 64 O 0.83333333333333 0.66666666666667 0.89381351203739 15.999 > 57 65 O 0.16897472464700 0.19751043046744 0.03090628545327 15.999 > 65 66 O 0.66897472464700 0.19751043046744 0.03090628545327 15.999 > 65 67 O 0.16897472464700 0.69751043046744 0.03090628545327 15.999 > 65 68 O 0.66897472464700 0.69751043046744 0.03090628545327 15.999 > 65 69 O 0.16897472464700 0.19751043046744 0.53090628545327 15.999 > 65 70 O 0.66897472464700 0.19751043046744 0.53090628545327 15.999 > 65 71 O 0.16897472464700 0.69751043046744 0.53090628545327 15.999 > 65 72 O 0.66897472464700 0.69751043046744 0.53090628545327 15.999 > 65 73 O 0.02853570582044 0.33102527535300 0.03090628545327 15.999 > 73 74 O 0.52853570582044 0.33102527535300 0.03090628545327 15.999 > 73 75 O 0.02853570582044 0.83102527535300 0.03090628545327 15.999 > 73 76 O 0.52853570582044 0.83102527535300 0.03090628545327 15.999 > 73 77 O 0.02853570582044 0.33102527535300 0.53090628545327 15.999 > 73 78 O 0.52853570582044 0.33102527535300 0.53090628545327 15.999 > 73 79 O 0.02853570582044 0.83102527535300 0.53090628545327 15.999 > 73 80 O 0.52853570582044 0.83102527535300 0.53090628545327 15.999 > 73 81 S 0.16666666666667 0.33333333333333 0.05854770321593 32.065 > 81 82 S 0.66666666666667 0.33333333333333 0.05854770321593 32.065 > 81 83 S 0.16666666666667 0.83333333333333 0.05854770321593 32.065 > 81 84 S 0.66666666666667 0.83333333333333 0.05854770321593 32.065 > 81 85 S 0.16666666666667 0.33333333333333 0.55854770321593 32.065 > 81 86 S 0.66666666666667 0.33333333333333 0.55854770321593 32.065 > 81 87 S 0.16666666666667 0.83333333333333 0.55854770321593 32.065 > 81 88 S 0.66666666666667 0.83333333333333 0.55854770321593 32.065 > 81 89 S 0.33333333333333 0.16666666666667 0.30854770321593 32.065 > 89 90 S 0.83333333333333 0.16666666666667 0.30854770321593 32.065 > 89 91 S 0.33333333333333 0.66666666666667 0.30854770321593 32.065 > 89 92 S 0.83333333333333 0.66666666666667 0.30854770321593 32.065 > 89 93 S 0.33333333333333 0.16666666666667 0.80854770321593 32.065 > 89 94 S 0.83333333333333 0.16666666666667 0.80854770321593 32.065 > 89 95 S 0.33333333333333 0.66666666666667 0.80854770321593 32.065 > 89 96 S 0.83333333333333 0.66666666666667 0.80854770321593 32.065 > 89 97 K 0.00000000000000 0.00000000000000 0.40941455896816 39.098 > 97 98 K 0.50000000000000 0.00000000000000 0.40941455896816 39.098 > 97 99 K 0.00000000000000 0.50000000000000 0.40941455896816 39.098 > 97 100 K 0.50000000000000 0.50000000000000 0.40941455896816 39.098 > 97 101 K 0.00000000000000 0.00000000000000 0.90941455896816 39.098 > 97 102 K 0.50000000000000 0.00000000000000 0.90941455896816 39.098 > 97 103 K 0.00000000000000 0.50000000000000 0.90941455896816 39.098 > 97 104 K 0.50000000000000 0.50000000000000 0.90941455896816 39.098 > 97 105 K 0.00000000000000 0.00000000000000 0.15941455896816 39.098 > 105 106 K 0.50000000000000 0.00000000000000 0.15941455896816 39.098 > 105 107 K 0.00000000000000 0.50000000000000 0.15941455896816 39.098 > 105 108 K 0.50000000000000 0.50000000000000 0.15941455896816 39.098 > 105 109 K 0.00000000000000 0.00000000000000 0.65941455896816 39.098 > 105 110 K 0.50000000000000 0.00000000000000 0.65941455896816 39.098 > 105 111 K 0.00000000000000 0.50000000000000 0.65941455896816 39.098 > 105 112 K 0.50000000000000 0.50000000000000 0.65941455896816 39.098 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2669063 0.0000000 0.0000000 0.0000000 2.2669063 0.0000000 0.0000000 0.0000000 2.2744172 -------------------------- Born effective charges -------------------------- 1 Li 1.0985151 -0.1225233 -0.0000000 0.1225233 1.0985151 -0.0000000 0.0000000 0.0000000 1.1261212 2 Li 1.0985151 0.1225233 -0.0000000 -0.1225233 1.0985151 -0.0000000 0.0000000 0.0000000 1.1261212 3 O -1.3455526 -0.4545043 0.2318699 -0.5052283 -1.7211640 0.3293384 0.2713959 0.3320048 -1.0995239 4 O -1.2116848 -0.4279396 0.1692805 -0.3772157 -1.8550318 0.3654744 0.1518266 0.4010382 -1.0995239 5 O -1.2116848 0.4279396 0.1692805 0.3772157 -1.8550318 -0.3654744 0.1518266 -0.4010382 -1.0995239 6 O -2.0428376 0.1026506 -0.4011504 0.0519266 -1.0238791 0.0361360 -0.4232226 0.0690334 -1.0995239 7 O -0.9764547 0.0152628 -0.0000000 -0.0152628 -0.9764547 -0.0000000 0.0000000 0.0000000 -2.3368548 8 O -0.9764547 -0.0152628 -0.0000000 0.0152628 -0.9764547 -0.0000000 0.0000000 0.0000000 -2.3368548 9 O -1.3455526 0.4545043 0.2318699 0.5052283 -1.7211640 -0.3293384 0.2713959 -0.3320048 -1.0995239 10 O -2.0428376 -0.1026506 -0.4011504 -0.0519266 -1.0238791 -0.0361360 -0.4232226 -0.0690334 -1.0995239 11 S 3.3016873 0.0209452 -0.0000000 -0.0209452 3.3016873 -0.0000000 0.0000000 0.0000000 3.2414468 12 S 3.3016873 -0.0209452 -0.0000000 0.0209452 3.3016873 -0.0000000 0.0000000 0.0000000 3.2414468 13 K 1.1763273 -0.0088724 -0.0000000 0.0088724 1.1763273 -0.0000000 0.0000000 0.0000000 1.2678584 14 K 1.1763273 0.0088724 -0.0000000 -0.0088724 1.1763273 -0.0000000 0.0000000 0.0000000 1.2678584 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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[ 97, 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: 0.00000212 (xxx) 0.00000212 (xxx) 0.00000212 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000086 (zx) -0.00000086 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:04:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:04:53]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P31c (159) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.126389978966832 0.000000000000000 0.000000000000000 b -2.563194989483416 4.439583951491250 0.000000000000000 c 0.000000000000000 0.000000000000000 8.707172370000000 Atomic positions (fractional): 1 Li 0.33333333333333 0.66666666666667 0.50651075883742 6.941 2 Li 0.66666666666667 0.33333333333333 0.00651075883742 6.941 3 O 0.94292858835911 0.60497913906511 0.56181257090655 15.999 4 O 0.60497913906511 0.94292858835911 0.06181257090655 15.999 5 O 0.66205055070600 0.05707141164089 0.56181257090655 15.999 6 O 0.39502086093489 0.33794944929400 0.56181257090655 15.999 7 O 0.33333333333333 0.66666666666667 0.28762702407478 15.999 8 O 0.66666666666667 0.33333333333333 0.78762702407478 15.999 9 O 0.33794944929400 0.39502086093489 0.06181257090655 15.999 10 O 0.05707141164089 0.66205055070600 0.06181257090655 15.999 11 S 0.33333333333333 0.66666666666667 0.11709540643185 32.065 12 S 0.66666666666667 0.33333333333333 0.61709540643185 32.065 13 K 0.00000000000000 0.00000000000000 0.81882911793632 39.098 14 K 0.00000000000000 0.00000000000000 0.31882911793632 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.252779957933663 0.000000000000000 0.000000000000000 b -5.126389978966832 8.879167902982500 0.000000000000000 c 0.000000000000000 0.000000000000000 17.414344740000001 Atomic positions (fractional): 1 Li 0.16666666666667 0.33333333333333 0.25325537941871 6.941 > 1 2 Li 0.66666666666667 0.33333333333333 0.25325537941871 6.941 > 1 3 Li 0.16666666666667 0.83333333333333 0.25325537941871 6.941 > 1 4 Li 0.66666666666667 0.83333333333333 0.25325537941871 6.941 > 1 5 Li 0.16666666666667 0.33333333333333 0.75325537941871 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.75325537941871 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.75325537941871 6.941 > 1 8 Li 0.66666666666667 0.83333333333333 0.75325537941871 6.941 > 1 9 Li 0.33333333333333 0.16666666666667 0.00325537941871 6.941 > 9 10 Li 0.83333333333333 0.16666666666667 0.00325537941871 6.941 > 9 11 Li 0.33333333333333 0.66666666666667 0.00325537941871 6.941 > 9 12 Li 0.83333333333333 0.66666666666667 0.00325537941871 6.941 > 9 13 Li 0.33333333333333 0.16666666666667 0.50325537941871 6.941 > 9 14 Li 0.83333333333333 0.16666666666667 0.50325537941871 6.941 > 9 15 Li 0.33333333333333 0.66666666666667 0.50325537941871 6.941 > 9 16 Li 0.83333333333333 0.66666666666667 0.50325537941871 6.941 > 9 17 O 0.47146429417956 0.30248956953256 0.28090628545327 15.999 > 17 18 O 0.97146429417956 0.30248956953256 0.28090628545327 15.999 > 17 19 O 0.47146429417956 0.80248956953256 0.28090628545327 15.999 > 17 20 O 0.97146429417956 0.80248956953256 0.28090628545327 15.999 > 17 21 O 0.47146429417956 0.30248956953256 0.78090628545327 15.999 > 17 22 O 0.97146429417956 0.30248956953256 0.78090628545327 15.999 > 17 23 O 0.47146429417956 0.80248956953256 0.78090628545327 15.999 > 17 24 O 0.97146429417956 0.80248956953256 0.78090628545327 15.999 > 17 25 O 0.30248956953256 0.47146429417956 0.03090628545327 15.999 > 25 26 O 0.80248956953256 0.47146429417956 0.03090628545327 15.999 > 25 27 O 0.30248956953256 0.97146429417956 0.03090628545327 15.999 > 25 28 O 0.80248956953256 0.97146429417956 0.03090628545327 15.999 > 25 29 O 0.30248956953256 0.47146429417956 0.53090628545327 15.999 > 25 30 O 0.80248956953256 0.47146429417956 0.53090628545327 15.999 > 25 31 O 0.30248956953256 0.97146429417956 0.53090628545327 15.999 > 25 32 O 0.80248956953256 0.97146429417956 0.53090628545327 15.999 > 25 33 O 0.33102527535300 0.02853570582044 0.28090628545327 15.999 > 33 34 O 0.83102527535300 0.02853570582044 0.28090628545327 15.999 > 33 35 O 0.33102527535300 0.52853570582044 0.28090628545327 15.999 > 33 36 O 0.83102527535300 0.52853570582044 0.28090628545327 15.999 > 33 37 O 0.33102527535300 0.02853570582044 0.78090628545327 15.999 > 33 38 O 0.83102527535300 0.02853570582044 0.78090628545327 15.999 > 33 39 O 0.33102527535300 0.52853570582044 0.78090628545327 15.999 > 33 40 O 0.83102527535300 0.52853570582044 0.78090628545327 15.999 > 33 41 O 0.19751043046744 0.16897472464700 0.28090628545327 15.999 > 41 42 O 0.69751043046744 0.16897472464700 0.28090628545327 15.999 > 41 43 O 0.19751043046744 0.66897472464700 0.28090628545327 15.999 > 41 44 O 0.69751043046744 0.66897472464700 0.28090628545327 15.999 > 41 45 O 0.19751043046744 0.16897472464700 0.78090628545327 15.999 > 41 46 O 0.69751043046744 0.16897472464700 0.78090628545327 15.999 > 41 47 O 0.19751043046744 0.66897472464700 0.78090628545327 15.999 > 41 48 O 0.69751043046744 0.66897472464700 0.78090628545327 15.999 > 41 49 O 0.16666666666667 0.33333333333333 0.14381351203739 15.999 > 49 50 O 0.66666666666667 0.33333333333333 0.14381351203739 15.999 > 49 51 O 0.16666666666667 0.83333333333333 0.14381351203739 15.999 > 49 52 O 0.66666666666667 0.83333333333333 0.14381351203739 15.999 > 49 53 O 0.16666666666667 0.33333333333333 0.64381351203739 15.999 > 49 54 O 0.66666666666667 0.33333333333333 0.64381351203739 15.999 > 49 55 O 0.16666666666667 0.83333333333333 0.64381351203739 15.999 > 49 56 O 0.66666666666667 0.83333333333333 0.64381351203739 15.999 > 49 57 O 0.33333333333333 0.16666666666667 0.39381351203739 15.999 > 57 58 O 0.83333333333333 0.16666666666667 0.39381351203739 15.999 > 57 59 O 0.33333333333333 0.66666666666667 0.39381351203739 15.999 > 57 60 O 0.83333333333333 0.66666666666667 0.39381351203739 15.999 > 57 61 O 0.33333333333333 0.16666666666667 0.89381351203739 15.999 > 57 62 O 0.83333333333333 0.16666666666667 0.89381351203739 15.999 > 57 63 O 0.33333333333333 0.66666666666667 0.89381351203739 15.999 > 57 64 O 0.83333333333333 0.66666666666667 0.89381351203739 15.999 > 57 65 O 0.16897472464700 0.19751043046744 0.03090628545327 15.999 > 65 66 O 0.66897472464700 0.19751043046744 0.03090628545327 15.999 > 65 67 O 0.16897472464700 0.69751043046744 0.03090628545327 15.999 > 65 68 O 0.66897472464700 0.69751043046744 0.03090628545327 15.999 > 65 69 O 0.16897472464700 0.19751043046744 0.53090628545327 15.999 > 65 70 O 0.66897472464700 0.19751043046744 0.53090628545327 15.999 > 65 71 O 0.16897472464700 0.69751043046744 0.53090628545327 15.999 > 65 72 O 0.66897472464700 0.69751043046744 0.53090628545327 15.999 > 65 73 O 0.02853570582044 0.33102527535300 0.03090628545327 15.999 > 73 74 O 0.52853570582044 0.33102527535300 0.03090628545327 15.999 > 73 75 O 0.02853570582044 0.83102527535300 0.03090628545327 15.999 > 73 76 O 0.52853570582044 0.83102527535300 0.03090628545327 15.999 > 73 77 O 0.02853570582044 0.33102527535300 0.53090628545327 15.999 > 73 78 O 0.52853570582044 0.33102527535300 0.53090628545327 15.999 > 73 79 O 0.02853570582044 0.83102527535300 0.53090628545327 15.999 > 73 80 O 0.52853570582044 0.83102527535300 0.53090628545327 15.999 > 73 81 S 0.16666666666667 0.33333333333333 0.05854770321593 32.065 > 81 82 S 0.66666666666667 0.33333333333333 0.05854770321593 32.065 > 81 83 S 0.16666666666667 0.83333333333333 0.05854770321593 32.065 > 81 84 S 0.66666666666667 0.83333333333333 0.05854770321593 32.065 > 81 85 S 0.16666666666667 0.33333333333333 0.55854770321593 32.065 > 81 86 S 0.66666666666667 0.33333333333333 0.55854770321593 32.065 > 81 87 S 0.16666666666667 0.83333333333333 0.55854770321593 32.065 > 81 88 S 0.66666666666667 0.83333333333333 0.55854770321593 32.065 > 81 89 S 0.33333333333333 0.16666666666667 0.30854770321593 32.065 > 89 90 S 0.83333333333333 0.16666666666667 0.30854770321593 32.065 > 89 91 S 0.33333333333333 0.66666666666667 0.30854770321593 32.065 > 89 92 S 0.83333333333333 0.66666666666667 0.30854770321593 32.065 > 89 93 S 0.33333333333333 0.16666666666667 0.80854770321593 32.065 > 89 94 S 0.83333333333333 0.16666666666667 0.80854770321593 32.065 > 89 95 S 0.33333333333333 0.66666666666667 0.80854770321593 32.065 > 89 96 S 0.83333333333333 0.66666666666667 0.80854770321593 32.065 > 89 97 K 0.00000000000000 0.00000000000000 0.40941455896816 39.098 > 97 98 K 0.50000000000000 0.00000000000000 0.40941455896816 39.098 > 97 99 K 0.00000000000000 0.50000000000000 0.40941455896816 39.098 > 97 100 K 0.50000000000000 0.50000000000000 0.40941455896816 39.098 > 97 101 K 0.00000000000000 0.00000000000000 0.90941455896816 39.098 > 97 102 K 0.50000000000000 0.00000000000000 0.90941455896816 39.098 > 97 103 K 0.00000000000000 0.50000000000000 0.90941455896816 39.098 > 97 104 K 0.50000000000000 0.50000000000000 0.90941455896816 39.098 > 97 105 K 0.00000000000000 0.00000000000000 0.15941455896816 39.098 > 105 106 K 0.50000000000000 0.00000000000000 0.15941455896816 39.098 > 105 107 K 0.00000000000000 0.50000000000000 0.15941455896816 39.098 > 105 108 K 0.50000000000000 0.50000000000000 0.15941455896816 39.098 > 105 109 K 0.00000000000000 0.00000000000000 0.65941455896816 39.098 > 105 110 K 0.50000000000000 0.00000000000000 0.65941455896816 39.098 > 105 111 K 0.00000000000000 0.50000000000000 0.65941455896816 39.098 > 105 112 K 0.50000000000000 0.50000000000000 0.65941455896816 39.098 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.2669063 0.0000000 0.0000000 0.0000000 2.2669063 0.0000000 0.0000000 0.0000000 2.2744172 -------------------------- Born effective charges -------------------------- 1 Li 1.0985151 -0.1225233 -0.0000000 0.1225233 1.0985151 -0.0000000 0.0000000 0.0000000 1.1261212 2 Li 1.0985151 0.1225233 -0.0000000 -0.1225233 1.0985151 -0.0000000 0.0000000 0.0000000 1.1261212 3 O -1.3455526 -0.4545043 0.2318699 -0.5052283 -1.7211640 0.3293384 0.2713959 0.3320048 -1.0995239 4 O -1.2116848 -0.4279396 0.1692805 -0.3772157 -1.8550318 0.3654744 0.1518266 0.4010382 -1.0995239 5 O -1.2116848 0.4279396 0.1692805 0.3772157 -1.8550318 -0.3654744 0.1518266 -0.4010382 -1.0995239 6 O -2.0428376 0.1026506 -0.4011504 0.0519266 -1.0238791 0.0361360 -0.4232226 0.0690334 -1.0995239 7 O -0.9764547 0.0152628 -0.0000000 -0.0152628 -0.9764547 -0.0000000 0.0000000 0.0000000 -2.3368548 8 O -0.9764547 -0.0152628 -0.0000000 0.0152628 -0.9764547 -0.0000000 0.0000000 0.0000000 -2.3368548 9 O -1.3455526 0.4545043 0.2318699 0.5052283 -1.7211640 -0.3293384 0.2713959 -0.3320048 -1.0995239 10 O -2.0428376 -0.1026506 -0.4011504 -0.0519266 -1.0238791 -0.0361360 -0.4232226 -0.0690334 -1.0995239 11 S 3.3016873 0.0209452 -0.0000000 -0.0209452 3.3016873 -0.0000000 0.0000000 0.0000000 3.2414468 12 S 3.3016873 -0.0209452 -0.0000000 0.0209452 3.3016873 -0.0000000 0.0000000 0.0000000 3.2414468 13 K 1.1763273 -0.0088724 -0.0000000 0.0088724 1.1763273 -0.0000000 0.0000000 0.0000000 1.2678584 14 K 1.1763273 0.0088724 -0.0000000 -0.0088724 1.1763273 -0.0000000 0.0000000 0.0000000 1.2678584 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000212 (xxx) 0.00000212 (xxx) 0.00000212 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 11 11 6 ] 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: 0.71, Number of G-points: 301, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 -0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 -0.000) 0.000 2.029 ( 0.000 0.000 -0.000) 0.000 3.135 ( -0.000 -0.000 0.000) 0.000 3.135 ( 0.000 -0.000 0.000) 0.000 3.729 ( 0.000 -0.000 0.000) 0.000 3.729 ( 0.000 -0.000 -0.000) 0.000 3.867 ( -0.000 0.000 0.000) 0.000 3.876 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 0.000 0.000) 0.000 4.257 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 0.000 -0.000) 0.000 6.359 ( 0.000 0.000 0.000) 0.000 6.559 ( 0.000 0.000 -0.000) 0.000 11.855 ( 0.000 0.000 0.000) 0.000 11.980 ( 0.000 -0.000 0.000) 0.000 11.980 ( 0.000 -0.000 0.000) 0.000 12.152 ( 0.000 0.000 -0.000) 0.000 12.152 ( 0.000 0.000 -0.000) 0.000 12.470 ( 0.000 0.000 -0.000) 0.000 13.792 ( 0.000 0.000 0.000) 0.000 13.792 ( 0.000 0.000 0.000) 0.000 13.888 ( 0.000 0.000 -0.000) 0.000 13.888 ( 0.000 0.000 0.000) 0.000 17.968 ( 0.000 0.000 0.000) 0.000 18.259 ( 0.000 0.000 0.000) 0.000 18.259 ( 0.000 0.000 -0.000) 0.000 18.274 ( 0.000 0.000 -0.000) 0.000 18.343 ( 0.000 0.000 0.000) 0.000 18.343 ( 0.000 0.000 0.000) 0.000 29.070 ( 0.000 0.000 -0.000) 0.000 29.130 ( -0.000 0.000 -0.000) 0.000 32.197 ( 0.000 -0.000 0.000) 0.000 32.197 ( 0.000 -0.000 0.000) 0.000 32.240 ( 0.000 0.000 0.000) 0.000 32.240 ( 0.000 0.000 0.000) 0.000 32.250 ( 0.000 0.000 0.000) 0.000 34.655 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 19.117 11.037 0.000) 22.075 0.631 ( 26.058 15.045 0.000) 30.089 0.933 ( 33.053 19.083 0.000) 38.166 1.344 ( 10.370 5.987 0.000) 11.974 1.424 ( 14.929 8.619 0.000) 17.239 2.091 ( 5.008 2.891 0.000) 5.782 2.199 ( 12.793 7.386 0.000) 14.772 3.142 ( 0.639 0.369 0.000) 0.738 3.148 ( 1.042 0.601 0.000) 1.203 3.722 ( -0.627 -0.362 0.000) 0.724 3.764 ( -3.200 -1.848 0.000) 3.696 3.848 ( -2.163 -1.249 0.000) 2.497 3.913 ( 2.334 1.348 0.000) 2.695 4.227 ( -2.049 -1.183 0.000) 2.366 4.683 ( -5.785 -3.340 0.000) 6.679 4.929 ( -4.180 -2.413 0.000) 4.826 6.299 ( -4.928 -2.845 0.000) 5.690 6.471 ( -7.271 -4.198 0.000) 8.396 11.831 ( -1.976 -1.141 0.000) 2.282 11.942 ( -3.065 -1.770 0.000) 3.540 12.005 ( -0.102 -0.059 0.000) 0.117 12.138 ( -1.217 -0.703 0.000) 1.406 12.526 ( 4.157 2.400 0.000) 4.800 12.642 ( 0.315 0.182 0.000) 0.364 13.808 ( 0.368 0.213 0.000) 0.425 13.847 ( 1.293 0.746 0.000) 1.493 13.881 ( -0.723 -0.417 0.000) 0.834 14.684 ( -3.073 -1.774 0.000) 3.549 17.973 ( 0.283 0.163 0.000) 0.327 18.077 ( -7.415 -4.281 0.000) 8.562 18.332 ( 0.069 0.040 0.000) 0.080 18.340 ( 0.778 0.449 0.000) 0.899 18.454 ( 5.563 3.212 0.000) 6.423 18.692 ( 2.550 1.472 0.000) 2.944 29.080 ( 0.856 0.494 0.000) 0.989 29.129 ( -0.079 -0.046 0.000) 0.092 32.197 ( -1.156 -0.667 0.000) 1.335 32.228 ( 2.346 1.354 0.000) 2.709 32.305 ( 4.786 2.763 0.000) 5.527 32.330 ( 4.948 2.857 0.000) 5.714 34.557 ( -2.796 -1.614 0.000) 3.229 34.594 ( -3.862 -2.230 0.000) 4.459 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 15.456 8.923 0.000) 17.847 1.170 ( 18.480 10.669 0.000) 21.338 1.451 ( 18.803 10.856 0.000) 21.712 1.697 ( 15.743 9.089 0.000) 18.179 2.033 ( 29.372 16.958 0.000) 33.916 2.272 ( 12.112 6.993 0.000) 13.985 2.527 ( 12.731 7.350 0.000) 14.701 3.167 ( 1.475 0.851 0.000) 1.703 3.186 ( 2.247 1.297 0.000) 2.595 3.669 ( -4.006 -2.313 0.000) 4.625 3.708 ( -1.648 -0.951 0.000) 1.903 3.791 ( -1.945 -1.123 0.000) 2.246 3.965 ( 2.068 1.194 0.000) 2.388 4.194 ( -0.395 -0.228 0.000) 0.456 4.493 ( -9.446 -5.454 0.000) 10.907 4.785 ( -7.841 -4.527 0.000) 9.054 6.130 ( -9.515 -5.494 0.000) 10.987 6.230 ( -12.447 -7.186 0.000) 14.372 11.768 ( -3.248 -1.875 0.000) 3.751 11.847 ( -4.726 -2.729 0.000) 5.457 11.986 ( -1.772 -1.023 0.000) 2.046 12.096 ( -2.277 -1.314 0.000) 2.629 12.601 ( 1.995 1.152 0.000) 2.303 12.722 ( 6.462 3.731 0.000) 7.462 13.797 ( -0.743 -0.429 0.000) 0.858 13.845 ( -2.044 -1.180 0.000) 2.360 13.917 ( 3.665 2.116 0.000) 4.232 14.592 ( -4.449 -2.569 0.000) 5.137 17.922 ( -4.103 -2.369 0.000) 4.737 18.001 ( 0.816 0.471 0.000) 0.942 18.319 ( -0.834 -0.482 0.000) 0.963 18.374 ( 1.731 1.000 0.000) 1.999 18.548 ( 2.774 1.602 0.000) 3.203 18.765 ( 3.006 1.735 0.000) 3.471 29.107 ( 1.334 0.770 0.000) 1.541 29.130 ( 0.234 0.135 0.000) 0.270 32.184 ( -0.014 -0.008 0.000) 0.016 32.306 ( 4.038 2.331 0.000) 4.662 32.416 ( 4.394 2.537 0.000) 5.073 32.499 ( 8.628 4.982 0.000) 9.963 34.398 ( -8.706 -5.026 0.000) 10.052 34.543 ( -1.755 -1.013 0.000) 2.027 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 9.459 5.461 0.000) 10.923 1.558 ( 15.691 9.059 0.000) 18.118 1.948 ( 21.473 12.398 0.000) 24.795 2.041 ( 12.649 7.303 0.000) 14.606 2.400 ( 8.810 5.087 0.000) 10.173 2.707 ( 6.934 4.003 0.000) 8.007 2.844 ( 20.744 11.976 0.000) 23.953 3.211 ( 1.913 1.104 0.000) 2.209 3.278 ( 7.383 4.263 0.000) 8.526 3.556 ( -5.451 -3.147 0.000) 6.294 3.665 ( -1.907 -1.101 0.000) 2.202 3.770 ( 0.200 0.115 0.000) 0.231 3.997 ( -0.922 -0.532 0.000) 1.064 4.127 ( -5.956 -3.439 0.000) 6.878 4.388 ( 3.566 2.059 0.000) 4.118 4.573 ( -9.409 -5.432 0.000) 10.865 5.815 ( -16.863 -9.736 0.000) 19.471 5.944 ( -11.446 -6.608 0.000) 13.217 11.685 ( -3.599 -2.078 0.000) 4.156 11.732 ( -4.681 -2.703 0.000) 5.406 11.920 ( -3.497 -2.019 0.000) 4.038 12.035 ( -2.815 -1.625 0.000) 3.250 12.673 ( 4.417 2.550 0.000) 5.100 12.884 ( 6.479 3.741 0.000) 7.481 13.777 ( -1.801 -1.040 0.000) 2.080 13.786 ( -1.983 -1.145 0.000) 2.290 14.009 ( 3.990 2.304 0.000) 4.607 14.486 ( -4.338 -2.504 0.000) 5.009 17.867 ( -0.500 -0.289 0.000) 0.578 18.032 ( 1.681 0.971 0.000) 1.941 18.295 ( -1.148 -0.663 0.000) 1.326 18.413 ( 1.362 0.787 0.000) 1.573 18.602 ( 1.969 1.137 0.000) 2.274 18.810 ( 0.579 0.334 0.000) 0.668 29.136 ( 0.909 0.525 0.000) 1.050 29.144 ( 1.113 0.642 0.000) 1.285 32.196 ( 1.080 0.624 0.000) 1.248 32.408 ( 4.223 2.438 0.000) 4.876 32.504 ( 2.793 1.613 0.000) 3.225 32.709 ( 8.739 5.045 0.000) 10.090 34.190 ( -8.349 -4.820 0.000) 9.641 34.498 ( -2.009 -1.160 0.000) 2.320 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 6.134 3.542 0.000) 7.083 1.913 ( 13.999 8.082 0.000) 16.165 2.264 ( 5.997 3.462 0.000) 6.925 2.402 ( 15.015 8.669 0.000) 17.338 2.585 ( 7.158 4.133 0.000) 8.265 2.776 ( 1.764 1.018 0.000) 2.037 3.113 ( 4.110 2.373 0.000) 4.746 3.224 ( -1.191 -0.688 0.000) 1.375 3.396 ( -7.878 -4.549 0.000) 9.097 3.510 ( 2.965 1.712 0.000) 3.423 3.699 ( 7.529 4.347 0.000) 8.693 3.841 ( 7.688 4.439 0.000) 8.877 3.855 ( -6.965 -4.021 0.000) 8.043 4.127 ( 4.355 2.514 0.000) 5.029 4.343 ( -7.244 -4.182 0.000) 8.364 4.573 ( 8.018 4.629 0.000) 9.259 5.390 ( -18.019 -10.403 0.000) 20.806 5.666 ( -11.987 -6.920 0.000) 13.841 11.606 ( -2.845 -1.643 0.000) 3.285 11.636 ( -3.302 -1.906 0.000) 3.812 11.838 ( -3.084 -1.780 0.000) 3.561 11.970 ( -2.454 -1.417 0.000) 2.834 12.803 ( 6.198 3.578 0.000) 7.156 13.006 ( 3.446 1.990 0.000) 3.979 13.707 ( -2.969 -1.714 0.000) 3.429 13.764 ( -0.843 -0.486 0.000) 0.973 14.104 ( 4.034 2.329 0.000) 4.658 14.389 ( -3.923 -2.265 0.000) 4.530 17.886 ( 1.763 1.018 0.000) 2.036 18.074 ( 1.630 0.941 0.000) 1.882 18.272 ( -0.556 -0.321 0.000) 0.642 18.431 ( 0.053 0.031 0.000) 0.061 18.644 ( 1.555 0.897 0.000) 1.795 18.797 ( -1.386 -0.800 0.000) 1.600 29.156 ( 0.837 0.483 0.000) 0.966 29.170 ( 0.886 0.512 0.000) 1.023 32.233 ( 1.940 1.120 0.000) 2.241 32.480 ( 1.109 0.640 0.000) 1.281 32.553 ( 1.956 1.129 0.000) 2.259 32.898 ( 6.943 4.009 0.000) 8.017 34.021 ( -5.714 -3.299 0.000) 6.599 34.453 ( -1.679 -0.969 0.000) 1.939 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 2.306 1.331 0.000) 2.663 2.201 ( 9.293 5.365 0.000) 10.730 2.337 ( 0.794 0.459 0.000) 0.917 2.534 ( -2.058 -1.188 0.000) 2.377 2.704 ( 1.663 0.960 0.000) 1.921 2.926 ( 10.280 5.935 0.000) 11.870 3.124 ( -4.540 -2.621 0.000) 5.243 3.191 ( 0.738 0.426 0.000) 0.852 3.245 ( -3.631 -2.096 0.000) 4.192 3.537 ( 1.636 0.944 0.000) 1.889 3.649 ( -6.561 -3.788 0.000) 7.577 3.861 ( 3.193 1.844 0.000) 3.687 4.013 ( 2.901 1.675 0.000) 3.350 4.200 ( -1.924 -1.111 0.000) 2.221 4.377 ( 12.108 6.991 0.000) 13.982 4.697 ( -1.084 -0.626 0.000) 1.252 5.049 ( -7.245 -4.183 0.000) 8.366 5.407 ( -8.227 -4.750 0.000) 9.499 11.558 ( -1.073 -0.619 0.000) 1.238 11.582 ( -1.188 -0.686 0.000) 1.372 11.786 ( -1.179 -0.680 0.000) 1.361 11.928 ( -0.967 -0.559 0.000) 1.117 12.943 ( 5.053 2.917 0.000) 5.834 13.034 ( -1.139 -0.657 0.000) 1.315 13.655 ( -1.200 -0.693 0.000) 1.385 13.747 ( -0.491 -0.284 0.000) 0.567 14.197 ( 3.740 2.160 0.000) 4.319 14.299 ( -3.606 -2.082 0.000) 4.164 17.927 ( 1.222 0.706 0.000) 1.411 18.097 ( 0.268 0.155 0.000) 0.310 18.278 ( 0.783 0.452 0.000) 0.904 18.417 ( -0.859 -0.496 0.000) 0.992 18.672 ( 0.710 0.410 0.000) 0.820 18.764 ( -0.992 -0.573 0.000) 1.146 29.172 ( 0.412 0.238 0.000) 0.476 29.184 ( 0.263 0.152 0.000) 0.304 32.278 ( 1.428 0.824 0.000) 1.649 32.468 ( -1.045 -0.603 0.000) 1.206 32.596 ( 1.168 0.674 0.000) 1.349 33.019 ( 2.852 1.646 0.000) 3.293 33.926 ( -2.119 -1.223 0.000) 2.446 34.424 ( -0.659 -0.381 0.000) 0.761 ======================= Grid point 12 (7/84) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 8.623 14.936 -4.860) 17.918 1.060 ( 13.588 23.535 10.142) 29.007 1.425 ( 12.039 20.851 -11.505) 26.685 1.450 ( 5.143 8.908 3.134) 10.754 1.932 ( 19.010 32.926 1.651) 38.056 2.209 ( 5.013 8.683 6.011) 11.690 2.438 ( 8.019 13.889 -4.824) 16.748 3.156 ( 0.573 0.993 3.803) 3.972 3.176 ( 1.291 2.237 -2.648) 3.699 3.702 ( -1.985 -3.438 -0.084) 3.971 3.706 ( -0.881 -1.525 1.973) 2.645 3.815 ( -1.329 -2.301 -1.819) 3.220 3.940 ( 0.924 1.601 -2.170) 2.851 4.207 ( -0.023 -0.039 -0.437) 0.439 4.548 ( -5.543 -9.600 1.968) 11.259 4.832 ( -4.025 -6.972 -0.101) 8.051 6.188 ( -4.545 -7.871 0.064) 9.089 6.303 ( -6.892 -11.937 0.034) 13.784 11.789 ( -1.672 -2.895 1.451) 3.644 11.877 ( -2.531 -4.384 -0.163) 5.065 11.994 ( -0.656 -1.136 -0.814) 1.544 12.105 ( -1.302 -2.255 0.249) 2.616 12.635 ( 4.023 6.968 1.970) 8.283 12.642 ( 0.478 0.828 -4.685) 4.782 13.824 ( -0.488 -0.846 -0.452) 1.076 13.842 ( 0.294 0.510 -0.496) 0.770 13.893 ( 1.042 1.805 -0.713) 2.202 14.613 ( -2.818 -4.881 6.283) 8.441 17.948 ( -3.570 -6.184 -0.642) 7.169 17.984 ( 0.444 0.770 0.489) 1.014 18.326 ( -0.436 -0.755 0.218) 0.899 18.363 ( 1.011 1.752 -1.239) 2.372 18.551 ( 2.468 4.274 0.631) 4.975 18.737 ( 1.760 3.048 -3.228) 4.776 29.099 ( 0.752 1.303 0.125) 1.509 29.128 ( 0.059 0.102 -0.029) 0.121 32.184 ( -0.230 -0.399 0.381) 0.598 32.284 ( 2.341 4.055 0.264) 4.689 32.417 ( 3.894 6.745 0.121) 7.790 32.418 ( 3.454 5.982 -0.509) 6.926 34.472 ( -4.414 -7.645 -0.030) 8.828 34.530 ( -1.424 -2.466 0.422) 2.878 ======================= Grid point 13 (8/84) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 14.416 5.143 0.357) 15.310 1.486 ( 9.199 18.267 13.498) 24.505 1.716 ( 16.246 9.484 3.430) 19.122 1.864 ( 15.441 14.319 -18.377) 27.950 2.357 ( 6.125 9.660 1.662) 11.558 2.624 ( 13.911 21.620 5.314) 26.252 2.695 ( 10.182 10.071 -2.092) 14.474 3.185 ( 1.533 1.040 3.813) 4.239 3.252 ( 3.501 6.077 -3.033) 7.641 3.619 ( -4.318 -2.178 -0.733) 4.891 3.664 ( -0.669 -3.285 1.007) 3.501 3.780 ( -0.766 0.022 -1.806) 1.962 3.973 ( 1.446 -0.338 -1.931) 2.436 4.220 ( -3.858 1.830 -0.074) 4.270 4.343 ( -1.705 -7.539 1.336) 7.844 4.652 ( -6.990 -8.060 0.350) 10.675 5.966 ( -11.880 -10.825 0.256) 16.074 6.017 ( -8.110 -12.878 0.204) 15.220 11.718 ( -2.777 -2.869 1.216) 4.174 11.774 ( -3.760 -4.158 -0.646) 5.643 11.950 ( -2.325 -2.352 -1.294) 3.551 12.054 ( -1.683 -2.393 0.272) 2.938 12.672 ( 0.760 4.897 -3.433) 6.029 12.808 ( 6.917 5.256 2.607) 9.071 13.794 ( -1.952 -0.436 -0.173) 2.008 13.830 ( -1.468 -0.148 -0.621) 1.601 13.958 ( 3.317 2.005 -1.844) 4.292 14.501 ( -3.061 -5.941 5.970) 8.962 17.857 ( -0.927 -3.169 -0.669) 3.369 18.009 ( 1.474 0.728 0.443) 1.702 18.303 ( -0.924 -1.242 -0.235) 1.566 18.401 ( 1.165 1.398 -1.133) 2.144 18.609 ( 0.405 3.065 0.796) 3.192 18.802 ( 1.827 2.218 -2.441) 3.771 29.129 ( 0.906 1.294 0.152) 1.587 29.136 ( 0.547 0.537 -0.023) 0.767 32.187 ( 0.557 0.459 0.322) 0.791 32.383 ( 3.213 4.954 0.285) 5.911 32.515 ( 0.799 6.577 -0.148) 6.627 32.601 ( 8.694 4.910 -0.243) 9.987 34.287 ( -7.826 -5.689 -0.008) 9.675 34.477 ( -0.334 -5.049 0.367) 5.073 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 9.883 0.776 2.539) 10.234 1.816 ( 9.694 14.648 7.032) 18.920 2.096 ( 15.550 4.014 9.596) 18.708 2.260 ( 12.765 12.758 -16.635) 24.544 2.554 ( 5.806 9.332 -0.735) 11.016 2.766 ( 0.855 2.192 -0.209) 2.361 3.031 ( 7.229 3.592 4.026) 9.020 3.223 ( 1.124 0.716 0.551) 1.443 3.459 ( 3.260 6.083 0.894) 6.959 3.515 ( -3.667 1.803 -2.265) 4.672 3.644 ( 3.268 2.495 -2.533) 4.829 3.794 ( 1.856 2.144 -0.287) 2.850 3.914 ( -4.951 -5.965 0.262) 7.757 4.134 ( -0.956 3.864 1.353) 4.204 4.362 ( -0.814 -7.455 -5.777) 9.466 4.504 ( 1.953 1.428 4.839) 5.410 5.573 ( -16.177 -13.725 0.282) 21.216 5.753 ( -8.656 -11.798 0.552) 14.643 11.640 ( -2.875 -2.170 0.665) 3.663 11.672 ( -3.379 -3.037 -0.921) 4.636 11.874 ( -3.130 -2.368 -1.388) 4.163 11.999 ( -2.175 -1.594 0.290) 2.712 12.770 ( 3.461 6.481 -2.109) 7.644 12.968 ( 4.899 4.731 2.806) 7.366 13.740 ( -3.047 -1.161 -0.064) 3.261 13.804 ( -2.058 1.147 -0.374) 2.385 14.038 ( 4.183 0.524 -1.859) 4.608 14.392 ( -2.016 -6.505 3.996) 7.896 17.849 ( 2.083 -0.910 -0.528) 2.334 18.050 ( 2.029 0.964 0.250) 2.260 18.269 ( -0.911 -1.994 -0.694) 2.300 18.422 ( 0.482 -0.478 -0.311) 0.747 18.644 ( 0.473 2.614 0.394) 2.685 18.832 ( -0.920 2.039 -1.249) 2.562 29.151 ( 0.621 0.886 0.040) 1.083 29.162 ( 0.920 0.983 0.149) 1.354 32.214 ( 1.492 1.151 0.239) 1.900 32.479 ( 1.595 3.829 0.094) 4.149 32.573 ( -0.352 4.741 0.049) 4.754 32.812 ( 8.464 5.658 -0.265) 10.184 34.100 ( -7.364 -3.942 0.030) 8.352 34.419 ( 0.591 -6.482 0.226) 6.513 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 6.810 -2.668 2.408) 7.700 2.118 ( 9.035 10.789 4.648) 14.820 2.306 ( 4.905 1.957 3.864) 6.543 2.505 ( 4.919 1.944 -2.069) 5.679 2.723 ( -1.561 3.443 0.100) 3.781 2.834 ( 8.413 7.876 -2.862) 11.875 3.105 ( 2.855 -2.087 -0.660) 3.598 3.229 ( -1.537 1.661 -2.818) 3.614 3.331 ( -8.014 -1.785 -0.184) 8.213 3.511 ( 0.654 -1.301 0.154) 1.464 3.724 ( -6.484 -3.730 0.706) 7.513 3.830 ( 3.212 3.541 -0.741) 4.838 3.968 ( 6.749 6.167 -1.786) 9.315 4.209 ( -1.916 -2.993 -0.081) 3.555 4.264 ( 7.193 5.372 -1.081) 9.043 4.653 ( 6.774 2.802 2.018) 7.603 5.161 ( -13.607 -11.366 0.958) 17.756 5.471 ( -8.584 -12.030 0.488) 14.787 11.580 ( -1.926 -0.853 0.093) 2.109 11.599 ( -1.990 -1.564 -0.920) 2.693 11.806 ( -2.082 -1.354 -1.243) 2.778 11.951 ( -1.887 -0.262 0.302) 1.929 12.910 ( 4.130 6.577 -1.074) 7.840 13.060 ( 0.251 3.419 2.234) 4.092 13.679 ( -2.350 -0.534 -0.550) 2.472 13.777 ( -2.254 1.244 0.600) 2.644 14.118 ( 5.141 -1.062 -1.032) 5.350 14.297 ( -1.219 -6.450 1.962) 6.852 17.894 ( 2.807 0.130 -0.505) 2.855 18.091 ( 1.099 0.785 0.047) 1.351 18.243 ( 1.028 -2.492 -0.763) 2.802 18.404 ( -0.300 -3.026 0.331) 3.059 18.680 ( 0.338 2.741 -0.245) 2.772 18.820 ( -2.807 2.765 -0.311) 3.952 29.170 ( 0.471 0.826 0.117) 0.958 29.182 ( 0.385 0.586 0.142) 0.716 32.260 ( 1.887 1.529 0.154) 2.434 32.490 ( -1.745 -0.123 -0.185) 1.759 32.624 ( -0.276 5.585 0.300) 5.600 32.997 ( 4.731 6.368 -0.213) 7.936 33.956 ( -4.368 -3.334 0.039) 5.495 34.372 ( 2.009 -6.835 0.130) 7.125 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 3.243 -5.617 2.193) 6.846 2.308 ( -1.978 3.426 5.789) 7.011 2.332 ( 0.271 -0.470 -0.256) 0.600 2.522 ( -0.825 1.429 3.505) 3.874 2.694 ( 1.321 -2.288 -0.638) 2.717 3.044 ( -0.847 1.468 1.657) 2.370 3.099 ( -1.985 3.438 -8.826) 9.678 3.224 ( -0.669 1.159 0.375) 1.389 3.225 ( -0.975 1.689 -1.109) 2.244 3.536 ( 1.009 -1.747 1.407) 2.459 3.591 ( 0.264 -0.458 -2.414) 2.471 3.896 ( -0.712 1.233 -1.139) 1.823 4.039 ( -0.232 0.401 -1.347) 1.425 4.161 ( 0.999 -1.731 0.475) 2.055 4.485 ( -0.637 1.104 0.766) 1.487 4.665 ( -0.077 0.133 -1.309) 1.317 4.994 ( 1.181 -2.046 3.933) 4.588 5.288 ( 3.582 -6.205 -0.221) 7.168 11.558 ( -0.281 0.487 -0.179) 0.590 11.573 ( 0.094 -0.163 -0.851) 0.871 11.779 ( 0.005 -0.009 -1.153) 1.153 11.932 ( -0.557 0.964 0.303) 1.154 13.012 ( -1.552 2.689 -1.494) 3.446 13.053 ( -1.941 3.362 2.667) 4.709 13.655 ( -0.469 0.813 -0.931) 1.322 13.761 ( -0.949 1.644 1.231) 2.262 14.183 ( 2.509 -4.345 0.010) 5.017 14.229 ( 2.117 -3.667 0.550) 4.269 17.925 ( 0.422 -0.730 -0.555) 1.010 18.100 ( -0.101 0.175 -0.089) 0.221 18.249 ( 1.713 -2.967 -0.694) 3.496 18.376 ( 1.675 -2.902 0.526) 3.392 18.700 ( -1.185 2.053 -0.573) 2.439 18.806 ( -2.257 3.910 0.154) 4.518 29.180 ( -0.260 0.450 0.184) 0.551 29.188 ( -0.123 0.213 0.107) 0.268 32.291 ( -0.272 0.471 0.113) 0.556 32.463 ( -0.012 0.021 -0.210) 0.211 32.653 ( -2.646 4.583 0.316) 5.301 33.078 ( -2.419 4.189 -0.175) 4.841 33.895 ( 0.982 -1.701 0.026) 1.964 34.354 ( 3.616 -6.264 0.101) 7.234 ======================= Grid point 25 (12/84) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 3.890 6.737 2.988) 8.333 1.855 ( 8.926 15.460 18.183) 25.481 1.913 ( 7.459 12.920 -0.273) 14.921 2.208 ( 9.309 16.123 -16.310) 24.751 2.548 ( 5.613 9.722 -2.480) 11.496 2.781 ( 1.712 2.966 -0.429) 3.452 2.977 ( 3.942 6.828 5.883) 9.838 3.215 ( 1.135 1.965 1.436) 2.686 3.465 ( 5.569 9.646 0.267) 11.142 3.574 ( -2.358 -4.084 1.440) 4.931 3.617 ( 2.775 4.807 -6.773) 8.757 3.793 ( 0.674 1.167 -1.320) 1.886 3.925 ( -2.883 -4.993 0.002) 5.766 4.192 ( -0.033 -0.057 3.518) 3.519 4.292 ( -1.482 -2.568 -6.221) 6.892 4.503 ( -2.012 -3.485 3.944) 5.635 5.659 ( -10.461 -18.120 0.182) 20.924 5.755 ( -7.516 -13.019 0.934) 15.062 11.656 ( -1.771 -3.067 1.012) 3.683 11.687 ( -2.367 -4.100 -1.356) 4.924 11.892 ( -1.887 -3.268 -1.934) 4.240 12.009 ( -1.089 -1.886 0.544) 2.245 12.784 ( 3.507 6.074 -4.658) 8.420 12.941 ( 4.208 7.288 5.483) 10.044 13.782 ( -0.606 -1.049 -0.468) 1.299 13.818 ( -0.514 -0.890 -0.677) 1.231 14.001 ( 1.146 1.985 -3.032) 3.801 14.366 ( -3.993 -6.917 6.802) 10.491 17.820 ( -0.066 -0.114 -0.901) 0.911 18.035 ( 0.997 1.727 0.408) 2.035 18.267 ( -1.315 -2.277 -0.517) 2.680 18.414 ( -0.271 -0.469 -1.001) 1.139 18.659 ( 1.259 2.181 0.586) 2.585 18.852 ( 1.272 2.202 -1.892) 3.170 29.150 ( 0.538 0.933 -0.008) 1.077 29.158 ( 0.773 1.339 0.267) 1.569 32.206 ( 0.830 1.438 0.340) 1.695 32.488 ( 2.542 4.403 0.199) 5.088 32.622 ( 1.737 3.009 0.220) 3.482 32.744 ( 5.753 9.964 -0.576) 11.520 34.166 ( -3.586 -6.211 -0.007) 7.172 34.355 ( -3.648 -6.319 0.408) 7.307 ======================= Grid point 26 (13/84) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 4.731 -0.665 3.545) 5.949 2.110 ( 5.407 12.816 8.369) 16.234 2.203 ( 10.004 6.355 4.287) 12.603 2.458 ( 5.028 6.599 -4.119) 9.262 2.761 ( 4.774 7.020 -5.725) 10.239 2.812 ( 0.512 4.284 3.866) 5.794 3.027 ( 2.721 -1.142 -1.017) 3.121 3.257 ( 0.607 2.393 -2.205) 3.310 3.437 ( -5.292 -2.453 -2.485) 6.340 3.492 ( -1.371 -4.174 0.308) 4.405 3.809 ( -4.202 -0.839 0.624) 4.330 3.828 ( 1.219 3.591 -0.468) 3.821 3.922 ( 7.953 12.568 -2.640) 15.106 4.146 ( -1.180 -11.085 -6.061) 12.689 4.278 ( 2.165 8.881 3.259) 9.704 4.551 ( 5.767 1.814 3.714) 7.096 5.271 ( -13.041 -15.148 0.501) 19.995 5.471 ( -7.903 -15.424 1.256) 17.377 11.600 ( -1.599 -1.694 0.236) 2.342 11.615 ( -1.875 -2.371 -1.741) 3.488 11.826 ( -2.045 -2.261 -1.883) 3.583 11.977 ( -1.162 -0.464 0.790) 1.480 12.921 ( 3.648 7.908 -3.302) 9.313 13.080 ( 3.017 5.920 5.193) 8.433 13.736 ( -3.783 0.799 -0.616) 3.915 13.813 ( 0.370 -0.479 -0.315) 0.682 14.034 ( 1.880 -0.751 -2.426) 3.160 14.233 ( -1.619 -8.651 4.873) 10.060 17.849 ( 2.357 1.214 -0.891) 2.797 18.077 ( 1.592 1.657 0.115) 2.301 18.213 ( -1.197 -3.387 -0.840) 3.690 18.381 ( -1.042 -3.295 -0.025) 3.456 18.705 ( 0.738 3.095 -0.437) 3.212 18.882 ( -0.586 2.415 -0.500) 2.535 29.171 ( 0.558 1.020 0.104) 1.167 29.182 ( 0.498 0.909 0.303) 1.079 32.246 ( 1.617 2.043 0.237) 2.617 32.517 ( -1.408 -0.660 -0.239) 1.573 32.692 ( 0.885 6.688 0.575) 6.770 32.973 ( 7.289 10.392 -0.485) 12.703 34.025 ( -6.798 -3.453 0.087) 7.625 34.241 ( 1.050 -10.508 0.238) 10.563 ======================= Grid point 27 (14/84) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 4.253 -4.997 3.027) 7.226 2.295 ( 4.031 5.265 3.580) 7.536 2.352 ( 1.839 2.028 4.497) 5.265 2.556 ( 2.723 3.487 1.912) 4.819 2.683 ( -6.666 -3.411 2.810) 7.998 2.995 ( 7.693 2.736 5.724) 9.972 3.147 ( 3.802 8.078 -13.146) 15.891 3.267 ( -2.174 1.087 -1.714) 2.975 3.311 ( -5.793 -0.163 -0.718) 5.839 3.476 ( 3.093 -1.198 0.156) 3.320 3.655 ( -8.799 -2.217 -3.031) 9.567 3.907 ( 2.052 3.272 -2.485) 4.593 3.987 ( 1.963 -6.488 -4.941) 8.388 4.184 ( -0.092 6.257 2.197) 6.632 4.449 ( 6.854 9.181 1.497) 11.555 4.678 ( 2.912 -0.357 1.533) 3.311 4.954 ( -4.476 -8.416 2.874) 9.956 5.184 ( -4.630 -15.519 0.761) 16.213 11.569 ( -0.619 -0.327 -0.592) 0.917 11.574 ( -0.770 -0.829 -1.650) 2.000 11.783 ( -0.800 -0.891 -1.608) 2.005 11.959 ( -1.053 0.896 0.876) 1.637 13.055 ( 1.844 7.091 -1.986) 7.591 13.143 ( -2.142 4.374 3.842) 6.203 13.691 ( -2.362 1.744 -1.258) 3.194 13.809 ( -1.557 1.956 1.612) 2.975 14.057 ( 4.071 -5.102 -0.582) 6.553 14.143 ( 1.360 -7.864 1.595) 8.139 17.907 ( 1.739 1.390 -0.937) 2.416 18.102 ( -0.092 -0.270 -0.621) 0.683 18.182 ( 1.757 -2.633 -0.442) 3.196 18.324 ( -0.232 -4.173 0.527) 4.213 18.741 ( -0.327 2.706 -1.047) 2.920 18.886 ( -1.909 3.166 0.407) 3.719 29.187 ( 0.185 0.788 0.245) 0.845 29.193 ( -0.066 0.458 0.270) 0.535 32.297 ( 1.117 2.092 0.117) 2.374 32.466 ( -1.450 -2.110 -0.290) 2.576 32.760 ( -1.801 7.039 0.601) 7.291 33.172 ( 1.294 10.495 -0.370) 10.581 33.881 ( -3.624 -3.750 0.076) 5.215 34.183 ( 4.851 -11.160 0.155) 12.170 ======================= Grid point 37 (15/84) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( -0.646 -1.119 2.988) 3.256 2.296 ( 3.133 5.427 6.862) 9.292 2.327 ( 2.735 4.738 1.884) 5.786 2.537 ( 0.036 0.063 -2.357) 2.358 2.792 ( -0.260 -0.451 6.711) 6.731 2.881 ( 2.110 3.655 8.731) 9.698 3.157 ( 6.195 10.729 -14.006) 18.699 3.295 ( 0.239 0.413 -2.283) 2.332 3.376 ( -3.106 -5.380 1.115) 6.312 3.425 ( 0.674 1.167 -2.464) 2.809 3.795 ( -0.821 -1.421 0.213) 1.655 3.851 ( -3.892 -6.741 -10.741) 13.265 3.931 ( -0.488 -0.846 -1.961) 2.191 4.223 ( 7.493 12.977 1.333) 15.044 4.478 ( 5.096 8.826 2.840) 10.580 4.580 ( 1.519 2.630 3.375) 4.540 4.976 ( -7.599 -13.161 0.889) 15.223 5.138 ( -9.494 -16.444 1.836) 19.076 11.573 ( -0.508 -0.880 -0.706) 1.238 11.578 ( -0.712 -1.233 -2.130) 2.562 11.786 ( -0.858 -1.486 -1.634) 2.369 11.975 ( 0.067 0.116 1.208) 1.215 13.079 ( 4.097 7.096 -2.669) 8.617 13.187 ( 2.170 3.758 4.762) 6.443 13.762 ( 0.393 0.680 0.403) 0.882 13.800 ( 0.443 0.768 -1.357) 1.621 14.015 ( -0.721 -1.250 -1.595) 2.151 14.054 ( -4.686 -8.116 4.024) 10.199 17.898 ( 1.905 3.299 -1.108) 3.967 18.099 ( -0.782 -1.354 -1.444) 2.128 18.152 ( -0.269 -0.465 0.447) 0.699 18.304 ( -2.231 -3.864 0.380) 4.478 18.759 ( 1.147 1.987 -1.233) 2.605 18.921 ( 0.750 1.299 0.503) 1.582 29.190 ( 0.433 0.750 0.229) 0.896 29.196 ( 0.267 0.462 0.370) 0.649 32.297 ( 1.648 2.855 0.097) 3.298 32.469 ( -1.961 -3.396 -0.292) 3.933 32.821 ( 2.977 5.156 0.738) 5.999 33.217 ( 7.130 12.349 -0.502) 14.268 33.952 ( -2.728 -4.726 0.166) 5.459 34.015 ( -5.540 -9.596 0.127) 11.081 ======================= Grid point 38 (16/84) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 1.440 -2.493 2.508) 3.818 2.357 ( -1.032 1.787 2.600) 3.320 2.372 ( -0.130 0.226 6.379) 6.384 2.508 ( 2.563 -4.439 -5.530) 7.540 2.786 ( -5.433 9.411 9.739) 14.592 2.969 ( 2.835 -4.910 8.493) 10.212 3.253 ( 0.494 -0.856 3.702) 3.832 3.285 ( -1.665 2.884 -8.164) 8.816 3.321 ( -0.180 0.311 -3.959) 3.975 3.515 ( -2.393 4.144 -6.439) 8.022 3.643 ( -0.782 1.354 -8.171) 8.319 3.815 ( 4.623 -8.007 -3.785) 9.990 3.959 ( -0.747 1.294 -4.599) 4.836 4.372 ( -5.429 9.404 4.114) 11.612 4.604 ( -2.889 5.003 1.742) 6.034 4.667 ( -0.135 0.234 1.400) 1.426 4.807 ( 3.768 -6.526 3.577) 8.341 4.883 ( 6.374 -11.041 1.076) 12.794 11.564 ( 0.082 -0.174 -1.967) 1.976 11.564 ( 0.108 -0.157 -1.445) 1.457 11.770 ( 0.189 -0.327 -1.380) 1.431 11.977 ( -0.333 0.576 1.335) 1.492 13.174 ( -2.187 3.787 -1.181) 4.530 13.214 ( -1.045 1.811 2.730) 3.439 13.757 ( -2.806 4.860 -0.486) 5.633 13.857 ( -0.925 1.601 2.239) 2.904 13.916 ( 3.823 -6.622 0.404) 7.657 14.010 ( 2.669 -4.623 -0.155) 5.341 17.952 ( -1.588 2.750 -1.281) 3.424 18.050 ( 2.092 -3.623 -1.635) 4.492 18.178 ( -0.880 1.525 0.581) 1.854 18.248 ( 1.724 -2.986 0.581) 3.496 18.780 ( -0.597 1.034 -1.499) 1.916 18.934 ( -0.738 1.278 0.880) 1.718 29.199 ( -0.132 0.229 0.310) 0.408 29.200 ( -0.153 0.265 0.366) 0.477 32.343 ( -1.280 2.217 -0.027) 2.560 32.415 ( 1.411 -2.444 -0.223) 2.831 32.878 ( -2.011 3.483 0.746) 4.090 33.386 ( -4.718 8.172 -0.486) 9.449 33.830 ( -0.068 0.118 0.124) 0.184 33.947 ( 6.085 -10.540 0.159) 12.172 ======================= Grid point 133 (17/84) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 0.000 -0.000 25.764) 25.764 0.552 ( 0.000 0.000 25.764) 25.764 1.111 ( 0.000 0.000 57.035) 57.035 1.445 ( 0.000 0.000 19.695) 19.695 1.445 ( 0.000 -0.000 19.695) 19.695 1.947 ( -0.000 0.000 -7.535) 7.535 1.947 ( 0.000 0.000 -7.535) 7.535 3.126 ( -0.000 0.000 -2.265) 2.265 3.126 ( 0.000 -0.000 -2.265) 2.265 3.681 ( 0.000 -0.000 -3.865) 3.865 3.681 ( 0.000 0.000 -3.865) 3.865 3.854 ( -0.000 0.000 -2.195) 2.195 3.854 ( 0.000 -0.000 -2.195) 2.195 4.159 ( 0.000 0.000 -11.313) 11.313 4.743 ( 0.000 -0.000 0.450) 0.450 4.915 ( 0.000 -0.000 -5.573) 5.573 6.400 ( 0.000 0.000 0.444) 0.444 6.536 ( 0.000 -0.000 -2.166) 2.166 11.993 ( -0.000 0.000 1.294) 1.294 11.993 ( 0.000 -0.000 1.294) 1.294 12.142 ( -0.000 0.000 -1.063) 1.063 12.142 ( 0.000 0.000 -1.063) 1.063 12.570 ( 0.000 -0.000 10.027) 10.027 13.677 ( 0.000 0.000 -7.779) 7.779 13.798 ( 0.000 0.000 0.616) 0.616 13.798 ( 0.000 -0.000 0.616) 0.616 13.881 ( 0.000 0.000 -0.702) 0.702 13.881 ( 0.000 -0.000 -0.702) 0.702 18.077 ( 0.000 0.000 1.270) 1.270 18.259 ( 0.000 0.000 -1.588) 1.588 18.264 ( 0.000 0.000 0.582) 0.582 18.264 ( 0.000 -0.000 0.582) 0.582 18.337 ( 0.000 -0.000 -0.565) 0.565 18.337 ( 0.000 -0.000 -0.565) 0.565 29.086 ( 0.000 0.000 0.380) 0.380 29.127 ( 0.000 -0.000 -0.280) 0.280 32.200 ( 0.000 0.000 0.301) 0.301 32.200 ( 0.000 -0.000 0.301) 0.301 32.237 ( 0.000 0.000 -0.284) 0.284 32.237 ( 0.000 -0.000 -0.284) 0.284 34.659 ( 0.000 0.000 0.438) 0.438 34.720 ( 0.000 -0.000 -0.518) 0.518 ======================= Grid point 134 (18/84) ======================= q-point: ( 0.09 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 13.576 -2.122 21.678) 25.666 0.826 ( 15.792 5.969 23.818) 29.195 1.329 ( 15.094 14.186 19.349) 28.346 1.507 ( 5.990 12.061 17.477) 22.063 1.691 ( 19.607 4.476 31.689) 37.532 1.994 ( 2.350 8.290 -8.232) 11.917 2.150 ( 16.507 3.626 -5.013) 17.628 3.100 ( -1.343 0.526 -3.963) 4.218 3.170 ( 2.025 0.967 -0.816) 2.388 3.665 ( -1.924 0.191 -4.642) 5.028 3.752 ( 1.772 -0.432 -5.389) 5.690 3.829 ( -0.616 -1.898 -2.989) 3.594 3.850 ( 0.642 0.439 -0.917) 1.202 4.150 ( -0.429 -0.527 -8.687) 8.714 4.631 ( -8.106 -3.176 -2.225) 8.986 4.862 ( -4.239 -2.547 -6.153) 7.894 6.317 ( -5.940 -3.466 1.140) 6.971 6.452 ( -6.997 -4.026 -1.862) 8.284 11.958 ( -3.080 -1.261 1.585) 3.687 11.989 ( -1.864 -0.955 4.068) 4.575 12.043 ( -5.438 -2.579 4.342) 7.422 12.133 ( -1.201 0.068 -0.588) 1.338 12.604 ( 2.190 2.927 7.664) 8.491 12.866 ( -13.083 -15.127 16.178) 25.724 13.815 ( 0.199 -0.464 0.536) 0.736 13.847 ( 2.110 0.227 0.112) 2.125 13.879 ( 0.196 -0.143 0.030) 0.245 14.487 ( 6.101 12.555 -15.488) 20.850 17.938 ( -2.822 -0.652 -1.844) 3.433 18.065 ( -7.363 -5.318 -1.165) 9.157 18.320 ( 0.198 -0.195 -0.817) 0.863 18.336 ( 1.684 -0.273 -0.564) 1.797 18.453 ( 5.595 3.659 -0.001) 6.685 18.555 ( 10.970 3.092 -6.723) 13.232 29.087 ( 0.421 0.380 0.498) 0.755 29.126 ( -0.048 -0.055 -0.259) 0.269 32.215 ( -0.336 0.330 1.157) 1.249 32.232 ( 2.141 1.745 0.362) 2.786 32.299 ( 4.719 2.662 -0.528) 5.444 32.320 ( 6.304 2.945 -0.753) 6.999 34.588 ( -6.045 -3.446 0.953) 7.023 34.615 ( -4.482 -2.200 1.887) 5.338 ======================= Grid point 135 (19/84) ======================= q-point: ( 0.18 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 12.064 7.732 4.267) 14.951 1.214 ( 16.060 6.882 17.429) 24.679 1.572 ( 8.666 7.634 9.830) 15.166 1.969 ( 21.358 7.279 6.562) 23.499 2.119 ( 10.837 9.181 4.502) 14.900 2.271 ( 21.159 18.892 15.541) 32.344 2.520 ( 17.726 5.651 -0.580) 18.614 3.089 ( -1.105 2.094 -6.720) 7.125 3.213 ( 2.171 -0.106 -1.315) 2.541 3.619 ( -2.782 -0.629 -4.972) 5.732 3.711 ( -2.218 -2.663 0.303) 3.479 3.799 ( -0.657 -1.181 -0.718) 1.530 3.897 ( 2.748 -0.010 -3.963) 4.823 4.145 ( 0.554 -0.276 -5.314) 5.349 4.425 ( -10.461 -3.801 -5.391) 12.367 4.728 ( -6.568 -3.893 -5.710) 9.534 6.133 ( -9.877 -5.489 0.331) 11.304 6.220 ( -11.998 -6.884 -0.995) 13.868 11.856 ( -6.312 -2.243 4.376) 8.001 11.869 ( -5.636 -2.585 4.402) 7.604 11.993 ( -1.115 -2.366 0.761) 2.725 12.097 ( -2.301 -0.903 0.064) 2.472 12.658 ( 1.450 -1.515 5.396) 5.790 12.755 ( 4.421 1.590 3.168) 5.667 13.799 ( -0.818 -0.588 0.142) 1.017 13.841 ( -1.290 -1.663 -0.485) 2.160 13.945 ( 5.165 0.830 3.108) 6.085 14.545 ( -5.646 5.772 -4.944) 9.468 17.905 ( -3.032 -2.481 -1.870) 4.341 17.946 ( 0.038 0.403 -4.535) 4.553 18.316 ( -0.239 -0.355 -0.098) 0.439 18.371 ( 2.362 -0.178 -0.438) 2.409 18.553 ( 2.632 2.219 0.542) 3.485 18.712 ( 5.916 0.043 -4.189) 7.249 29.109 ( 1.135 0.865 0.136) 1.433 29.128 ( 0.308 0.112 -0.172) 0.371 32.211 ( -0.248 0.314 2.413) 2.446 32.310 ( 3.843 2.658 0.350) 4.686 32.412 ( 4.594 2.343 -0.279) 5.165 32.492 ( 8.419 4.578 -0.756) 9.612 34.410 ( -8.524 -4.895 1.213) 9.904 34.539 ( -2.764 -1.124 -0.570) 3.038 ======================= Grid point 136 (20/84) ======================= q-point: ( 0.27 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 12.573 10.775 -8.279) 18.513 1.471 ( 6.226 7.776 16.319) 19.119 1.883 ( 15.305 7.413 1.123) 17.043 2.310 ( 11.431 3.485 -1.633) 12.062 2.396 ( 12.434 6.420 8.573) 16.411 2.696 ( 8.323 2.930 1.066) 8.887 2.938 ( 13.371 13.705 7.081) 20.414 3.152 ( 5.204 7.076 -4.732) 9.977 3.261 ( 6.913 -1.629 -2.400) 7.497 3.562 ( -2.423 -0.470 -0.658) 2.554 3.648 ( -0.941 -4.347 1.137) 4.590 3.779 ( -0.403 -0.839 0.136) 0.941 3.931 ( 0.574 -0.017 -5.066) 5.099 4.087 ( -7.323 -2.030 -3.756) 8.476 4.306 ( 2.291 -0.278 -6.492) 6.890 4.573 ( -6.011 -2.245 -1.719) 6.643 5.828 ( -15.924 -8.932 1.182) 18.296 5.937 ( -11.701 -6.362 -0.657) 13.335 11.723 ( -5.794 -2.012 2.841) 6.759 11.744 ( -4.904 -3.524 1.519) 6.227 11.928 ( -2.482 -3.343 0.915) 4.263 12.037 ( -3.048 -1.437 0.110) 3.371 12.705 ( 5.179 -0.149 3.126) 6.051 12.885 ( 4.439 5.459 0.013) 7.036 13.773 ( -2.472 0.177 -0.165) 2.484 13.792 ( -0.952 -2.690 0.241) 2.863 14.045 ( 5.302 0.320 3.879) 6.578 14.476 ( -6.300 2.741 -1.343) 7.001 17.856 ( 0.065 -0.671 -0.980) 1.189 17.986 ( 2.133 1.669 -4.415) 5.180 18.304 ( -0.304 -1.120 0.923) 1.483 18.409 ( 1.587 0.309 -0.490) 1.689 18.608 ( 1.522 1.746 0.628) 2.399 18.777 ( 2.107 -1.036 -2.973) 3.788 29.136 ( 0.880 0.601 0.026) 1.066 29.144 ( 1.083 0.707 -0.092) 1.297 32.217 ( 0.462 0.648 2.097) 2.243 32.409 ( 3.774 2.431 -0.107) 4.490 32.501 ( 3.038 1.629 -0.009) 3.447 32.691 ( 8.305 4.481 -1.876) 9.622 34.212 ( -7.736 -4.455 2.338) 9.228 34.484 ( -2.323 -0.989 -1.550) 2.962 ======================= Grid point 137 (21/84) ======================= q-point: ( 0.36 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 5.622 8.085 4.726) 10.923 1.678 ( 9.193 8.555 -6.510) 14.145 2.178 ( 9.077 5.240 -1.549) 10.594 2.502 ( 7.023 1.170 -1.441) 7.264 2.566 ( 1.017 2.190 -4.591) 5.187 2.833 ( 6.842 3.083 4.040) 8.523 3.121 ( 3.632 3.294 0.083) 4.904 3.231 ( 0.903 -1.058 0.504) 1.480 3.388 ( -3.192 -2.113 -1.517) 4.117 3.493 ( -0.417 -4.083 0.594) 4.147 3.719 ( 5.929 3.898 3.482) 7.904 3.811 ( 3.058 1.924 -1.142) 3.789 3.894 ( 0.336 -0.245 2.036) 2.079 4.063 ( 5.507 4.884 -5.547) 9.217 4.295 ( -2.198 -5.041 -3.843) 6.709 4.570 ( 3.622 5.246 -1.187) 6.484 5.438 ( -16.116 -8.951 4.251) 18.919 5.659 ( -12.261 -6.430 -0.728) 13.864 11.617 ( -3.838 -1.704 0.768) 4.268 11.634 ( -3.479 -2.900 0.006) 4.529 11.852 ( -2.090 -2.922 1.379) 3.848 11.969 ( -2.720 -1.251 -0.163) 2.998 12.824 ( 6.509 2.019 2.044) 7.115 12.997 ( 2.182 4.017 -0.916) 4.662 13.712 ( -2.722 -1.626 0.487) 3.208 13.762 ( -1.100 -0.611 -0.261) 1.286 14.138 ( 4.592 0.651 3.451) 5.781 14.391 ( -5.064 0.661 0.078) 5.108 17.884 ( 2.347 0.774 -0.207) 2.480 18.042 ( 2.112 1.460 -3.101) 4.026 18.287 ( 0.082 -1.194 1.561) 1.967 18.426 ( -0.137 0.338 -0.536) 0.648 18.647 ( 1.260 1.101 0.340) 1.708 18.775 ( -0.437 -1.443 -2.051) 2.545 29.157 ( 0.814 0.556 0.077) 0.989 29.169 ( 0.823 0.631 -0.097) 1.041 32.242 ( 1.277 1.018 0.995) 1.912 32.464 ( 0.442 0.091 -1.790) 1.846 32.565 ( 2.536 1.743 1.420) 3.389 32.866 ( 6.500 3.453 -3.201) 8.026 34.059 ( -5.047 -2.889 3.919) 7.012 34.437 ( -1.774 -0.813 -1.737) 2.612 ======================= Grid point 138 (22/84) ======================= q-point: ( 0.45 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 0.109 4.729 12.743) 13.592 1.917 ( 6.135 6.296 -19.633) 21.511 2.284 ( 0.259 0.425 -6.276) 6.296 2.539 ( -1.288 2.053 0.075) 2.425 2.611 ( 1.747 -0.300 -7.479) 7.686 2.951 ( 2.781 1.728 -2.569) 4.162 3.124 ( -2.541 -4.664 0.485) 5.333 3.229 ( 1.335 0.098 2.090) 2.483 3.337 ( 2.143 -0.108 6.519) 6.863 3.523 ( 4.140 0.019 -1.472) 4.394 3.684 ( -5.941 -3.411 7.092) 9.860 3.846 ( 2.667 0.777 -1.778) 3.298 3.952 ( 1.009 0.010 -6.482) 6.560 4.200 ( -1.472 -1.119 -0.380) 1.888 4.380 ( 14.040 7.885 1.075) 16.138 4.645 ( -2.826 -0.154 -3.298) 4.346 5.158 ( -6.056 -1.638 8.252) 10.366 5.397 ( -8.698 -4.824 -0.874) 9.984 11.559 ( -1.264 -0.694 -0.088) 1.445 11.569 ( -1.075 -1.536 -1.039) 2.144 11.804 ( -0.415 -1.759 1.709) 2.487 11.925 ( -1.166 -0.333 -0.358) 1.265 12.953 ( 4.968 1.925 0.937) 5.410 13.030 ( -1.680 1.240 -0.396) 2.126 13.662 ( -0.747 -1.425 0.735) 1.769 13.740 ( -1.143 0.616 -0.639) 1.447 14.222 ( 3.587 1.475 2.404) 4.564 14.311 ( -3.828 -0.850 1.077) 4.067 17.931 ( 1.690 0.316 0.435) 1.774 18.077 ( 0.556 0.411 -1.998) 2.114 18.291 ( 1.063 -0.476 1.332) 1.769 18.413 ( -1.180 0.136 -0.482) 1.281 18.672 ( 0.827 0.039 0.064) 0.830 18.750 ( -0.721 -0.558 -1.308) 1.594 29.173 ( 0.332 0.374 0.085) 0.507 29.183 ( 0.219 0.244 -0.078) 0.337 32.276 ( 1.044 0.789 -0.060) 1.310 32.446 ( -0.920 -0.797 -2.215) 2.527 32.615 ( 1.089 1.006 2.004) 2.493 32.976 ( 2.663 1.296 -4.203) 5.142 33.978 ( -1.796 -1.021 5.099) 5.502 34.408 ( -0.711 -0.276 -1.740) 1.899 ======================= Grid point 145 (23/84) ======================= q-point: ( 0.09 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 8.730 15.120 17.718) 24.875 0.966 ( 7.276 12.603 4.572) 15.254 1.662 ( 3.672 6.360 18.885) 20.262 1.740 ( 10.337 17.904 15.852) 26.051 2.053 ( 13.261 22.969 13.426) 29.727 2.296 ( 10.878 18.841 7.616) 23.050 2.297 ( 8.192 14.189 -9.126) 18.755 3.115 ( 0.636 1.102 -3.778) 3.986 3.194 ( 0.489 0.847 -2.755) 2.923 3.643 ( -1.384 -2.397 -6.196) 6.786 3.725 ( -1.497 -2.593 -2.677) 4.016 3.785 ( -0.953 -1.650 -1.202) 2.253 3.870 ( 0.887 1.536 -0.493) 1.841 4.144 ( 0.175 0.303 -6.522) 6.531 4.505 ( -5.145 -8.911 -4.803) 11.355 4.767 ( -3.627 -6.283 -6.200) 9.543 6.194 ( -4.750 -8.227 0.551) 9.515 6.291 ( -6.584 -11.404 -1.234) 13.226 11.893 ( -2.841 -4.920 1.670) 5.922 11.930 ( -3.061 -5.302 9.058) 10.933 11.989 ( -1.216 -2.105 0.282) 2.447 12.112 ( -1.186 -2.055 0.294) 2.391 12.635 ( -2.654 -4.596 3.516) 6.366 12.716 ( 4.150 7.187 6.294) 10.416 13.816 ( -0.506 -0.877 -0.279) 1.050 13.835 ( -0.031 -0.053 -0.285) 0.291 13.898 ( 1.048 1.815 1.231) 2.431 14.641 ( 0.572 0.991 -3.849) 4.016 17.925 ( -3.690 -6.390 -1.731) 7.579 17.937 ( 0.403 0.698 -4.190) 4.267 18.323 ( -0.388 -0.672 -0.255) 0.817 18.333 ( 0.739 1.280 -1.659) 2.222 18.565 ( 2.847 4.931 0.849) 5.757 18.631 ( 2.658 4.603 -5.234) 7.459 29.103 ( 0.701 1.214 0.281) 1.430 29.126 ( 0.067 0.115 -0.238) 0.273 32.216 ( -0.100 -0.174 2.282) 2.291 32.293 ( 2.393 4.145 0.572) 4.820 32.407 ( 3.516 6.089 -0.638) 7.060 32.412 ( 3.752 6.499 -0.536) 7.523 34.478 ( -4.333 -7.504 0.584) 8.685 34.544 ( -2.096 -3.630 0.577) 4.232 ======================= Grid point 146 (24/84) ======================= q-point: ( 0.18 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 10.719 13.872 7.318) 18.997 1.329 ( 16.508 9.373 -2.633) 19.165 1.783 ( 4.033 9.700 11.593) 15.645 2.122 ( 13.962 9.474 16.263) 23.435 2.348 ( 6.143 10.993 -0.076) 12.593 2.587 ( 9.395 8.886 -4.003) 13.537 2.847 ( 16.893 23.895 12.958) 32.004 3.160 ( 1.655 5.613 -5.710) 8.177 3.195 ( 0.821 -1.405 -6.097) 6.311 3.581 ( -1.919 -3.215 -4.780) 6.072 3.649 ( -3.234 -3.736 0.375) 4.956 3.770 ( 0.378 -0.792 -0.169) 0.894 3.908 ( 1.703 1.084 -1.766) 2.682 4.165 ( -0.787 1.700 -5.170) 5.499 4.301 ( -5.490 -7.500 -5.203) 10.652 4.626 ( -4.531 -5.434 -3.574) 7.926 5.972 ( -11.364 -10.471 0.343) 15.456 6.016 ( -8.079 -12.315 -0.303) 14.732 11.775 ( -4.170 -5.077 0.819) 6.621 11.803 ( -5.089 -4.115 6.436) 9.179 11.933 ( -2.055 -3.226 -0.497) 3.857 12.062 ( -1.822 -2.249 0.433) 2.927 12.635 ( 3.174 1.558 -0.291) 3.547 12.878 ( 4.519 8.006 4.290) 10.145 13.793 ( -1.228 -0.851 -0.006) 1.494 13.818 ( -1.562 -0.084 -0.541) 1.656 13.957 ( 3.914 0.444 1.552) 4.234 14.582 ( -4.827 -2.347 1.626) 5.608 17.836 ( -0.529 -3.182 -1.439) 3.532 17.967 ( 1.556 1.518 -4.283) 4.803 18.299 ( -0.959 -1.297 0.016) 1.614 18.373 ( 2.239 0.420 -1.631) 2.802 18.629 ( 0.046 3.911 1.272) 4.112 18.731 ( 3.558 2.220 -3.938) 5.753 29.132 ( 0.657 1.112 0.052) 1.292 29.135 ( 0.788 0.806 -0.070) 1.129 32.216 ( 0.204 0.270 2.500) 2.523 32.390 ( 2.935 4.823 0.254) 5.651 32.507 ( 1.034 6.400 -0.531) 6.504 32.587 ( 8.305 4.658 -1.227) 9.601 34.301 ( -7.222 -5.622 1.373) 9.254 34.474 ( -0.972 -4.865 -0.738) 5.016 ======================= Grid point 147 (25/84) ======================= q-point: ( 0.27 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 8.489 6.924 11.580) 15.941 1.649 ( 8.293 12.355 -9.056) 17.420 2.035 ( 12.481 7.552 0.231) 14.590 2.368 ( 6.816 2.840 2.852) 7.916 2.587 ( 6.831 10.044 5.238) 13.228 2.769 ( 4.311 5.213 1.694) 6.974 3.102 ( 1.556 2.622 -4.667) 5.575 3.189 ( 1.979 -2.647 -1.664) 3.700 3.408 ( 2.636 7.973 -3.740) 9.193 3.500 ( -5.022 -6.344 0.119) 8.093 3.613 ( 9.335 6.124 2.236) 11.387 3.784 ( 1.482 1.265 -0.532) 2.020 3.920 ( -2.130 -1.794 1.282) 3.066 4.092 ( -2.603 3.744 -4.817) 6.633 4.252 ( 0.871 -4.785 -5.282) 7.180 4.558 ( 1.383 0.985 0.023) 1.698 5.602 ( -14.784 -12.889 2.372) 19.756 5.755 ( -8.832 -11.186 -0.289) 14.255 11.656 ( -3.665 -3.972 -0.254) 5.410 11.680 ( -4.505 -2.973 2.749) 6.057 11.859 ( -2.258 -3.117 -0.051) 3.849 12.004 ( -2.453 -1.425 0.214) 2.845 12.748 ( 5.532 4.398 -0.149) 7.069 13.021 ( 2.294 7.441 2.393) 8.146 13.740 ( -2.874 -1.712 0.084) 3.346 13.798 ( -1.535 1.341 -0.184) 2.046 14.037 ( 5.451 -1.084 1.633) 5.792 14.459 ( -4.675 -4.231 2.513) 6.788 17.836 ( 2.531 -0.856 -0.680) 2.757 18.018 ( 2.203 1.590 -3.281) 4.260 18.265 ( -0.503 -2.399 0.443) 2.491 18.408 ( 1.582 -0.861 -1.109) 2.116 18.659 ( -0.250 2.655 1.202) 2.925 18.789 ( 0.286 2.512 -2.820) 3.788 29.151 ( 0.705 0.902 0.016) 1.145 29.163 ( 0.833 1.135 0.031) 1.408 32.231 ( 0.918 0.787 1.629) 2.028 32.468 ( 0.660 2.545 -1.572) 3.063 32.578 ( 0.629 5.733 0.941) 5.844 32.787 ( 7.854 5.581 -2.277) 9.900 34.127 ( -6.541 -3.897 2.711) 8.082 34.410 ( 0.192 -6.136 -1.213) 6.258 ======================= Grid point 148 (26/84) ======================= q-point: ( 0.36 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 4.504 0.019 18.821) 19.352 1.920 ( 6.199 14.089 -19.698) 24.999 2.262 ( 4.228 3.081 -3.368) 6.222 2.479 ( 6.000 -0.162 -3.515) 6.956 2.679 ( -4.059 4.494 -3.744) 7.120 2.923 ( 4.767 5.638 3.930) 8.364 3.107 ( -1.079 -4.633 -3.868) 6.131 3.190 ( 2.421 -1.127 2.956) 3.984 3.332 ( -3.038 -2.109 0.841) 3.793 3.465 ( 2.353 0.160 -3.227) 3.997 3.764 ( -5.578 -2.092 4.867) 7.693 3.821 ( 1.299 1.696 -1.152) 2.427 3.918 ( 4.424 2.700 -3.460) 6.232 4.185 ( 1.970 -4.215 -1.344) 4.843 4.257 ( 7.845 11.440 0.238) 13.874 4.653 ( 3.598 2.503 -1.567) 4.655 5.241 ( -10.250 -9.841 5.746) 15.328 5.475 ( -9.167 -11.430 -0.021) 14.652 11.573 ( -1.885 -2.175 -1.136) 3.094 11.590 ( -2.799 -1.574 0.511) 3.251 11.800 ( -1.262 -2.030 0.586) 2.461 11.954 ( -2.133 -0.068 -0.052) 2.135 12.898 ( 5.132 5.116 -0.142) 7.247 13.099 ( -1.475 5.736 1.525) 6.116 13.674 ( -2.299 -1.289 0.087) 2.637 13.783 ( -1.988 1.901 -0.014) 2.751 14.127 ( 6.271 -1.832 1.756) 6.765 14.339 ( -3.110 -5.503 2.130) 6.670 17.888 ( 3.125 0.019 -0.014) 3.126 18.067 ( 1.396 1.013 -2.272) 2.853 18.242 ( 1.326 -2.999 0.654) 3.343 18.403 ( 0.169 -2.930 -0.445) 2.968 18.681 ( -0.159 2.310 0.394) 2.349 18.801 ( -2.117 3.510 -1.525) 4.374 29.172 ( 0.517 0.904 0.105) 1.047 29.183 ( 0.285 0.718 0.015) 0.773 32.263 ( 1.392 1.132 0.368) 1.832 32.462 ( -1.612 -0.665 -2.699) 3.214 32.648 ( -0.224 6.180 2.260) 6.584 32.960 ( 4.078 6.345 -3.493) 8.312 33.997 ( -3.557 -3.425 4.130) 6.438 34.361 ( 1.756 -6.538 -1.379) 6.909 ======================= Grid point 149 (27/84) ======================= q-point: ( 0.45 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 1.667 -2.887 19.126) 19.414 2.081 ( -4.880 8.452 -22.536) 24.558 2.279 ( 0.212 -0.368 -6.268) 6.282 2.586 ( -1.454 2.519 2.749) 4.002 2.602 ( 0.813 -1.408 -8.407) 8.563 2.982 ( -1.083 1.876 -7.741) 8.038 3.071 ( 0.147 -0.255 4.121) 4.131 3.210 ( 1.497 -2.593 -1.641) 3.415 3.323 ( 0.575 -0.995 6.119) 6.226 3.525 ( 0.072 -0.124 -1.670) 1.676 3.632 ( 0.150 -0.260 8.468) 8.473 3.858 ( -0.106 0.184 -2.304) 2.313 3.959 ( 0.095 -0.165 -6.610) 6.613 4.173 ( 0.299 -0.518 0.173) 0.623 4.514 ( -0.796 1.379 1.837) 2.431 4.616 ( -0.712 1.233 -1.724) 2.236 5.139 ( 1.008 -1.746 8.232) 8.475 5.274 ( 3.419 -5.921 -0.928) 6.900 11.547 ( 0.370 -0.641 -1.559) 1.726 11.555 ( -0.121 0.210 -0.127) 0.273 11.778 ( 0.462 -0.800 0.853) 1.258 11.933 ( -0.696 1.206 -0.166) 1.402 12.990 ( -0.950 1.645 -0.844) 2.079 13.100 ( -3.050 5.283 2.019) 6.426 13.646 ( -0.037 0.064 -0.033) 0.081 13.774 ( -1.417 2.454 0.068) 2.835 14.204 ( 2.532 -4.385 1.937) 5.421 14.253 ( 1.953 -3.382 1.735) 4.273 17.922 ( 0.600 -1.039 0.247) 1.225 18.082 ( -0.040 0.069 -1.649) 1.651 18.246 ( 1.986 -3.439 0.366) 3.988 18.380 ( 1.589 -2.751 -0.100) 3.179 18.694 ( -1.053 1.823 -0.053) 2.106 18.798 ( -2.464 4.267 -0.890) 5.007 29.183 ( -0.324 0.561 0.166) 0.669 29.189 ( -0.177 0.307 -0.018) 0.355 32.287 ( -0.193 0.335 -0.353) 0.524 32.435 ( 0.190 -0.329 -2.576) 2.604 32.680 ( -2.901 5.025 2.496) 6.317 33.034 ( -2.520 4.364 -4.184) 6.550 33.945 ( 1.191 -2.062 4.868) 5.419 34.343 ( 3.454 -5.982 -1.432) 7.054 ======================= Grid point 158 (28/84) ======================= q-point: ( 0.18 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 5.087 8.811 22.487) 24.682 1.627 ( 9.893 17.135 -21.914) 29.524 1.965 ( 5.630 9.751 6.406) 12.954 2.322 ( 4.441 7.691 6.842) 11.211 2.563 ( 6.426 11.129 7.244) 14.752 2.767 ( 4.755 8.236 -0.386) 9.518 3.124 ( 2.302 3.988 6.599) 8.047 3.132 ( -1.690 -2.927 -14.518) 14.906 3.449 ( 7.302 12.648 -2.206) 14.770 3.496 ( -2.614 -4.528 -4.731) 7.051 3.563 ( 0.544 0.942 1.844) 2.141 3.776 ( 0.634 1.098 -0.212) 1.285 3.929 ( -0.082 -0.142 1.742) 1.749 4.179 ( -1.651 -2.860 -5.047) 6.032 4.180 ( -0.217 -0.375 -4.224) 4.246 4.548 ( -0.587 -1.017 -0.072) 1.176 5.679 ( -9.910 -17.164 1.413) 19.870 5.765 ( -7.275 -12.601 0.111) 14.550 11.669 ( -2.853 -4.942 -0.388) 5.720 11.707 ( -2.841 -4.920 3.891) 6.886 11.865 ( -1.898 -3.287 -0.766) 3.872 12.019 ( -1.062 -1.839 0.429) 2.166 12.721 ( 3.659 6.338 -1.896) 7.560 13.044 ( 4.413 7.643 4.838) 10.065 13.779 ( -0.444 -0.770 0.118) 0.897 13.804 ( -0.659 -1.142 -0.543) 1.425 13.974 ( 0.797 1.381 0.093) 1.597 14.477 ( -4.070 -7.049 4.136) 9.130 17.803 ( 0.121 0.210 -0.757) 0.795 18.005 ( 1.245 2.156 -3.179) 4.038 18.260 ( -1.393 -2.413 -0.026) 2.786 18.383 ( 0.100 0.173 -2.003) 2.013 18.682 ( 0.910 1.576 1.730) 2.511 18.800 ( 2.125 3.680 -3.046) 5.228 29.150 ( 0.590 1.022 -0.057) 1.181 29.162 ( 0.796 1.379 0.119) 1.597 32.227 ( 0.492 0.853 1.847) 2.094 32.479 ( 1.620 2.806 -1.560) 3.596 32.623 ( 2.554 4.424 0.346) 5.120 32.726 ( 5.605 9.709 -1.325) 11.289 34.183 ( -3.434 -5.948 1.658) 7.066 34.355 ( -3.625 -6.279 -0.488) 7.266 ======================= Grid point 159 (29/84) ======================= q-point: ( 0.27 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 3.294 0.562 24.066) 24.297 1.953 ( 7.505 15.215 -21.136) 27.103 2.197 ( 8.142 8.129 0.337) 11.510 2.414 ( 1.992 1.357 -3.860) 4.551 2.762 ( 1.558 6.094 4.062) 7.488 2.910 ( 3.892 7.080 5.537) 9.795 3.085 ( -1.026 -2.667 -16.414) 16.661 3.136 ( 0.628 -2.910 8.091) 8.621 3.381 ( -4.613 -2.565 -2.890) 6.018 3.431 ( 0.960 -2.096 -3.307) 4.031 3.798 ( 0.532 1.960 0.036) 2.031 3.835 ( 3.041 3.012 -1.768) 4.631 3.909 ( -0.127 7.034 2.719) 7.542 4.085 ( 1.529 -6.938 -1.076) 7.185 4.288 ( 3.641 10.375 -1.504) 11.098 4.591 ( 4.210 1.641 0.393) 4.536 5.316 ( -11.482 -14.482 3.366) 18.785 5.489 ( -7.963 -14.606 0.570) 16.645 11.583 ( -2.050 -2.960 -1.255) 3.813 11.616 ( -2.535 -3.057 1.308) 4.181 11.805 ( -1.567 -2.177 -0.235) 2.692 11.986 ( -1.370 -0.301 0.153) 1.411 12.874 ( 4.983 7.573 -1.542) 9.196 13.172 ( 1.252 6.755 3.956) 7.927 13.729 ( -4.262 0.765 -0.133) 4.332 13.810 ( 1.593 -0.549 0.026) 1.685 14.010 ( 3.122 -1.277 -0.179) 3.378 14.322 ( -3.796 -8.573 3.912) 10.160 17.839 ( 2.566 1.279 -0.138) 2.870 18.052 ( 1.580 1.628 -2.397) 3.300 18.207 ( -0.999 -3.168 0.193) 3.327 18.369 ( -0.256 -2.795 -1.106) 3.017 18.710 ( 0.143 2.263 0.933) 2.452 18.860 ( 0.211 3.651 -1.611) 3.996 29.172 ( 0.641 1.104 0.050) 1.278 29.186 ( 0.457 1.001 0.122) 1.107 32.253 ( 1.143 1.396 0.627) 1.910 32.482 ( -1.528 -1.289 -3.334) 3.888 32.720 ( 1.236 7.547 2.427) 8.023 32.948 ( 6.783 10.281 -2.181) 12.509 34.049 ( -6.069 -3.725 2.319) 7.489 34.240 ( 0.684 -10.132 -0.448) 10.165 ======================= Grid point 160 (30/84) ======================= q-point: ( 0.36 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 2.678 -3.255 23.620) 23.993 2.194 ( 3.977 11.130 -16.753) 20.502 2.308 ( -2.505 1.980 -6.438) 7.186 2.495 ( 6.793 0.288 -5.307) 8.625 2.695 ( -7.488 -1.625 -2.163) 7.962 3.023 ( 1.101 1.707 -10.050) 10.254 3.074 ( 1.780 3.246 0.152) 3.705 3.144 ( 0.707 -2.764 1.737) 3.340 3.317 ( -0.958 0.272 1.500) 1.800 3.500 ( 5.088 4.131 2.368) 6.969 3.695 ( -8.399 -3.575 6.675) 11.309 3.853 ( 1.164 0.670 -2.918) 3.213 3.922 ( 0.919 -4.255 -2.991) 5.282 4.192 ( 1.968 6.722 -0.991) 7.074 4.479 ( 6.361 9.353 1.252) 11.380 4.669 ( -0.194 -0.595 -1.274) 1.419 5.057 ( -0.306 -7.866 5.778) 9.764 5.203 ( -6.064 -14.566 1.404) 15.841 11.539 ( -0.507 -1.116 -1.599) 2.015 11.561 ( -0.973 -1.295 -0.216) 1.634 11.770 ( -0.492 -0.897 0.285) 1.062 11.967 ( -1.269 1.134 -0.115) 1.706 13.023 ( 2.157 6.797 -1.269) 7.243 13.214 ( -2.912 4.736 3.049) 6.341 13.675 ( -2.684 1.702 -0.344) 3.197 13.829 ( -0.858 2.642 0.398) 2.806 14.062 ( 5.989 -4.450 1.068) 7.538 14.184 ( -0.936 -8.978 2.429) 9.348 17.898 ( 1.864 1.179 0.110) 2.208 18.076 ( 0.370 -0.808 -1.762) 1.973 18.181 ( 1.336 -2.051 0.207) 2.456 18.326 ( 0.167 -4.012 -0.281) 4.025 18.731 ( -0.507 2.258 0.132) 2.318 18.884 ( -1.693 3.880 -0.595) 4.275 29.191 ( 0.260 0.851 0.117) 0.898 29.197 ( -0.180 0.565 0.128) 0.606 32.290 ( 0.894 1.529 -0.595) 1.868 32.432 ( -1.181 -2.129 -3.080) 3.926 32.796 ( -1.936 7.566 3.095) 8.400 33.135 ( 0.729 10.359 -3.460) 10.946 33.917 ( -2.761 -4.155 3.479) 6.082 34.180 ( 4.504 -10.717 -0.638) 11.643 ======================= Grid point 166 (31/84) ======================= q-point: (-0.09 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( -5.320 9.215 10.073) 14.653 0.991 ( -6.403 11.090 25.524) 28.556 1.525 ( -3.936 6.818 10.636) 13.233 1.851 ( -17.707 30.669 4.416) 35.688 2.030 ( -5.083 8.804 1.400) 10.262 2.094 ( -11.887 20.589 21.451) 32.021 2.462 ( -9.319 16.140 -2.130) 18.759 3.066 ( 0.869 -1.505 -7.439) 7.640 3.212 ( -1.627 2.818 0.516) 3.295 3.622 ( 1.416 -2.453 -4.560) 5.369 3.746 ( 0.938 -1.625 1.034) 2.143 3.805 ( 1.020 -1.766 -2.827) 3.486 3.900 ( -1.589 2.751 -4.498) 5.507 4.159 ( -0.717 1.243 -5.892) 6.064 4.458 ( 6.173 -10.691 -4.867) 13.270 4.770 ( 3.608 -6.250 -6.088) 9.442 6.191 ( 4.955 -8.583 0.405) 9.919 6.290 ( 6.598 -11.428 -1.197) 13.250 11.877 ( 3.831 -6.635 6.897) 10.309 11.897 ( 2.341 -4.055 1.732) 4.992 12.019 ( 0.414 -0.717 1.758) 1.943 12.104 ( 1.141 -1.976 -0.054) 2.282 12.642 ( -1.982 3.433 2.475) 4.673 12.798 ( 1.081 -1.872 10.115) 10.343 13.830 ( 0.318 -0.551 0.066) 0.639 13.846 ( 0.144 -0.250 -0.172) 0.336 13.935 ( -2.597 4.498 3.926) 6.511 14.444 ( 1.696 -2.937 -10.241) 10.788 17.922 ( -0.314 0.544 -4.878) 4.919 17.949 ( 3.395 -5.880 -0.535) 6.810 18.314 ( 0.252 -0.437 -0.859) 0.996 18.376 ( -1.158 2.005 0.108) 2.318 18.542 ( -2.272 3.936 -0.253) 4.552 18.715 ( -3.573 6.189 -3.852) 8.119 29.099 ( -0.618 1.071 0.129) 1.243 29.127 ( -0.101 0.175 -0.163) 0.260 32.207 ( 0.187 -0.323 2.215) 2.247 32.283 ( -2.288 3.963 0.136) 4.578 32.408 ( -3.755 6.503 -0.745) 7.546 32.423 ( -3.633 6.292 -0.008) 7.265 34.479 ( 4.297 -7.442 0.667) 8.619 34.532 ( 2.264 -3.921 0.307) 4.538 ======================= Grid point 170 (32/84) ======================= q-point: ( 0.27 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( -0.576 -0.998 25.975) 26.000 2.213 ( 5.313 9.202 -14.944) 18.336 2.345 ( 3.101 5.371 -0.201) 6.205 2.425 ( 0.058 0.100 -9.769) 9.769 2.778 ( -1.853 -3.209 -4.121) 5.542 2.972 ( -0.629 -1.089 -10.724) 10.798 3.095 ( 1.761 3.051 -7.469) 8.258 3.128 ( 1.602 2.774 9.740) 10.253 3.346 ( -0.623 -1.080 -0.061) 1.248 3.458 ( 3.085 5.344 3.776) 7.235 3.802 ( -1.684 -2.917 0.117) 3.370 3.807 ( -1.467 -2.541 2.399) 3.790 3.890 ( -3.253 -5.635 -1.227) 6.621 4.210 ( 7.884 13.655 -2.405) 15.949 4.498 ( 5.028 8.709 -0.522) 10.070 4.622 ( 1.182 2.048 1.099) 2.608 5.037 ( -6.897 -11.946 4.381) 14.473 5.174 ( -8.899 -15.414 1.942) 17.904 11.539 ( -0.755 -1.307 -1.611) 2.207 11.562 ( -1.175 -2.036 -0.214) 2.361 11.771 ( -0.635 -1.101 0.110) 1.276 11.986 ( 0.071 0.123 -0.093) 0.169 13.042 ( 4.718 8.172 -1.344) 9.532 13.268 ( 1.050 1.818 3.227) 3.850 13.777 ( 0.694 1.202 1.119) 1.783 13.785 ( 0.960 1.662 -0.214) 1.931 13.990 ( -0.445 -0.770 -1.023) 1.355 14.131 ( -5.428 -9.402 3.702) 11.470 17.887 ( 1.819 3.151 0.022) 3.639 18.064 ( -0.817 -1.416 -1.812) 2.440 18.162 ( -0.062 -0.107 0.316) 0.339 18.302 ( -2.002 -3.468 -0.499) 4.035 18.749 ( 0.848 1.468 0.239) 1.712 18.920 ( 1.193 2.067 -0.513) 2.442 29.193 ( 0.487 0.844 0.113) 0.981 29.202 ( 0.281 0.487 0.166) 0.586 32.290 ( 1.235 2.139 -0.661) 2.557 32.432 ( -1.793 -3.105 -3.309) 4.879 32.861 ( 3.204 5.550 3.419) 7.263 33.185 ( 6.804 11.785 -2.844) 13.902 33.971 ( -2.764 -4.787 1.639) 5.766 34.022 ( -5.312 -9.201 0.559) 10.639 ======================= Grid point 171 (33/84) ======================= q-point: ( 0.36 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 1.025 -1.775 26.489) 26.568 2.313 ( -1.154 1.998 -6.001) 6.429 2.378 ( -1.896 3.283 -8.397) 9.214 2.440 ( 2.436 -4.218 -3.462) 5.976 2.744 ( -3.721 6.445 -12.734) 14.749 2.941 ( 4.317 -7.477 -19.468) 21.297 3.143 ( -1.198 2.075 -0.399) 2.428 3.156 ( -1.038 1.798 4.104) 4.599 3.345 ( -1.355 2.348 4.500) 5.254 3.613 ( -0.108 0.188 9.935) 9.937 3.632 ( -1.948 3.375 3.629) 5.325 3.790 ( 3.934 -6.815 0.317) 7.875 3.861 ( 0.001 -0.002 -5.324) 5.324 4.380 ( -4.994 8.650 -3.027) 10.437 4.619 ( -1.980 3.430 -0.727) 4.027 4.658 ( -0.117 0.203 -1.170) 1.194 4.919 ( 4.094 -7.091 6.230) 10.288 4.931 ( 4.413 -7.643 3.987) 9.685 11.528 ( 0.046 -0.080 -1.527) 1.529 11.539 ( 0.447 -0.774 -0.975) 1.323 11.760 ( 0.113 -0.196 0.330) 0.400 11.988 ( -0.383 0.663 -0.239) 0.803 13.157 ( -3.090 5.352 -0.723) 6.222 13.259 ( 0.310 -0.538 1.761) 1.868 13.760 ( -3.836 6.644 0.795) 7.713 13.892 ( -1.347 2.333 0.939) 2.853 13.940 ( 3.680 -6.374 1.842) 7.587 14.013 ( 3.801 -6.583 0.583) 7.624 17.938 ( -1.386 2.401 -0.138) 2.776 18.024 ( 1.863 -3.227 -0.921) 3.838 18.182 ( -0.880 1.524 -0.136) 1.765 18.251 ( 1.737 -3.009 -0.197) 3.481 18.765 ( -0.512 0.887 -0.044) 1.026 18.942 ( -0.877 1.518 -0.093) 1.756 29.204 ( -0.172 0.297 0.139) 0.370 29.205 ( -0.151 0.262 0.183) 0.354 32.325 ( -1.000 1.732 -1.594) 2.557 32.384 ( 1.231 -2.132 -2.698) 3.653 32.922 ( -2.171 3.760 3.850) 5.802 33.341 ( -4.413 7.643 -4.122) 9.741 33.857 ( 0.251 -0.435 2.425) 2.477 33.956 ( 5.554 -9.620 0.724) 11.132 ======================= Grid point 177 (34/84) ======================= q-point: (-0.18 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( -6.766 12.922 -1.507) 14.664 1.268 ( -13.747 1.583 16.577) 21.594 1.741 ( -11.115 9.252 5.364) 15.425 2.203 ( -8.046 5.451 -6.247) 11.553 2.372 ( -10.685 20.773 10.762) 25.720 2.620 ( -14.579 19.456 12.273) 27.234 2.737 ( -8.914 7.093 1.424) 11.480 3.066 ( -2.864 0.979 -9.742) 10.202 3.295 ( -2.872 7.092 1.467) 7.791 3.565 ( 1.700 -3.058 -3.504) 4.952 3.710 ( 1.912 0.590 3.118) 3.705 3.784 ( -0.264 -1.028 -1.442) 1.791 3.939 ( -0.193 1.252 -4.653) 4.823 4.162 ( 7.482 -2.431 -4.986) 9.314 4.267 ( -2.350 -3.902 -5.546) 7.177 4.618 ( 5.634 -6.926 -3.728) 9.675 5.963 ( 10.889 -10.645 -0.015) 15.228 6.012 ( 8.690 -13.024 -0.285) 15.659 11.751 ( 3.700 -4.850 3.465) 7.016 11.798 ( 3.896 -3.938 1.734) 5.805 11.982 ( 2.641 -1.357 1.968) 3.562 12.053 ( 1.727 -2.615 0.088) 3.135 12.726 ( -1.917 4.824 0.576) 5.222 12.816 ( -2.975 2.984 4.565) 6.213 13.798 ( 2.687 0.130 0.096) 2.692 13.836 ( 0.920 -0.287 -0.059) 0.965 14.032 ( -2.877 3.986 5.955) 7.722 14.379 ( -0.831 -7.784 -6.456) 10.147 17.861 ( 1.293 -2.341 -0.242) 2.686 17.953 ( -1.969 1.119 -4.857) 5.359 18.305 ( 0.003 -1.054 -0.003) 1.054 18.411 ( -0.485 1.459 -0.220) 1.553 18.601 ( -0.963 2.761 0.052) 2.925 18.805 ( -0.917 3.747 -1.861) 4.283 29.127 ( -0.982 1.161 -0.120) 1.525 29.136 ( -0.493 0.568 -0.037) 0.753 32.206 ( -0.398 0.000 2.165) 2.201 32.381 ( -3.259 4.683 -0.032) 5.705 32.510 ( -0.993 6.011 -0.591) 6.121 32.597 ( -8.018 5.350 -0.679) 9.663 34.301 ( 7.346 -5.531 1.464) 9.311 34.463 ( 0.563 -5.233 -1.144) 5.387 ======================= Grid point 189 (35/84) ======================= q-point: (-0.27 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -8.285 3.357 5.036) 10.260 1.530 ( -11.926 7.421 -3.954) 14.592 2.047 ( -11.914 6.972 1.595) 13.896 2.396 ( -7.684 2.627 -4.418) 9.244 2.643 ( 0.962 9.618 -0.049) 9.667 2.789 ( -4.533 4.790 3.289) 7.369 3.014 ( -8.880 3.361 3.429) 10.095 3.188 ( -5.523 2.647 -2.634) 6.667 3.442 ( 1.707 3.954 -2.093) 4.788 3.552 ( -2.776 3.679 6.203) 7.728 3.704 ( 0.883 4.403 1.910) 4.880 3.788 ( -1.054 1.775 0.402) 2.103 3.882 ( 1.931 -4.136 -3.571) 5.796 4.042 ( -0.123 2.072 -6.557) 6.878 4.363 ( -0.688 1.817 -5.979) 6.287 4.467 ( -0.725 -5.126 0.819) 5.241 5.596 ( 14.832 -13.016 2.486) 19.889 5.737 ( 8.579 -12.344 -0.963) 15.063 11.648 ( 3.250 -3.054 1.077) 4.588 11.691 ( 4.073 -2.605 1.048) 4.947 11.909 ( 3.541 -1.404 2.109) 4.354 11.993 ( 2.156 -2.146 -0.357) 3.063 12.817 ( -2.317 6.405 1.973) 7.091 12.932 ( -4.966 3.493 -0.241) 6.077 13.742 ( 3.052 -0.519 0.152) 3.099 13.809 ( 2.499 0.729 -0.002) 2.603 14.110 ( -2.723 1.469 5.492) 6.303 14.320 ( -1.675 -8.093 -3.376) 8.928 17.856 ( -1.826 -0.030 0.241) 1.842 18.008 ( -2.655 1.327 -3.796) 4.819 18.288 ( 0.203 -1.769 1.272) 2.189 18.417 ( 0.127 -0.871 -0.899) 1.258 18.645 ( -0.713 3.134 0.533) 3.258 18.829 ( 1.656 2.585 -1.473) 3.405 29.150 ( -0.632 0.875 0.021) 1.080 29.158 ( -0.964 0.841 -0.169) 1.291 32.223 ( -1.182 0.570 1.241) 1.806 32.469 ( -1.113 3.020 -1.229) 3.445 32.573 ( -0.444 4.905 0.350) 4.937 32.797 ( -7.486 6.112 -1.731) 9.818 34.126 ( 6.574 -3.944 2.744) 8.143 34.403 ( -0.535 -6.326 -1.503) 6.524 ======================= Grid point 190 (36/84) ======================= q-point: (-0.18 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -2.364 4.095 19.741) 20.299 1.442 ( -8.870 15.363 -16.235) 24.047 1.961 ( -6.930 12.003 4.198) 14.481 2.333 ( -3.962 6.862 -5.384) 9.580 2.742 ( 1.378 -2.387 -5.908) 6.519 2.745 ( -7.971 13.807 11.243) 19.508 2.943 ( -5.269 9.127 4.621) 11.507 3.146 ( -3.373 5.843 -5.191) 8.513 3.498 ( 1.895 -3.282 -3.260) 4.999 3.525 ( -7.079 12.261 7.142) 15.857 3.748 ( -2.382 4.126 5.472) 7.256 3.775 ( -0.313 0.543 -3.150) 3.212 3.899 ( 3.878 -6.718 -3.432) 8.482 4.059 ( 0.005 -0.009 -8.057) 8.057 4.330 ( -3.032 5.252 -3.936) 7.229 4.455 ( 4.802 -8.318 -0.417) 9.614 5.679 ( 9.879 -17.111 2.051) 19.864 5.732 ( 7.827 -13.556 -1.314) 15.708 11.663 ( 2.178 -3.773 1.261) 4.536 11.714 ( 2.282 -3.952 1.412) 4.777 11.937 ( 1.713 -2.967 2.636) 4.322 11.999 ( 1.419 -2.457 -0.600) 2.900 12.845 ( -3.540 6.131 -4.372) 8.321 12.895 ( -3.049 5.280 6.640) 9.014 13.794 ( 0.651 -1.128 0.713) 1.485 13.824 ( 0.246 -0.426 -0.056) 0.496 14.094 ( -1.045 1.809 6.636) 6.957 14.238 ( 3.339 -5.784 -6.113) 9.054 17.836 ( -0.150 0.260 0.771) 0.827 17.989 ( -1.332 2.308 -4.089) 4.881 18.278 ( 0.901 -1.560 0.661) 1.919 18.414 ( 0.740 -1.282 -1.059) 1.820 18.661 ( -1.814 3.143 0.758) 3.707 18.860 ( -0.917 1.588 -1.050) 2.113 29.151 ( -0.525 0.909 0.067) 1.052 29.153 ( -0.735 1.272 -0.274) 1.495 32.215 ( -0.521 0.903 1.304) 1.669 32.477 ( -2.091 3.622 -1.173) 4.344 32.610 ( -2.113 3.660 -0.752) 4.292 32.748 ( -5.624 9.741 -0.202) 11.250 34.184 ( 3.500 -6.062 1.784) 7.223 34.342 ( 3.528 -6.111 -1.019) 7.130 ======================= Grid point 201 (37/84) ======================= q-point: (-0.36 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( -6.518 -3.093 9.532) 11.955 1.820 ( -9.712 9.113 -15.483) 20.423 2.252 ( -4.487 1.923 -3.709) 6.131 2.477 ( -1.978 -1.525 -3.670) 4.439 2.661 ( 1.731 3.180 -5.283) 6.405 2.908 ( -3.807 1.920 0.015) 4.264 3.159 ( -3.399 2.214 2.173) 4.602 3.271 ( 0.699 2.441 1.200) 2.808 3.340 ( 4.045 -1.844 0.684) 4.498 3.539 ( 0.842 2.076 3.225) 3.926 3.735 ( 2.252 -0.024 5.161) 5.631 3.835 ( -1.867 2.523 -1.136) 3.338 3.961 ( -1.916 3.736 -3.724) 5.612 4.181 ( -5.361 5.044 -1.231) 7.463 4.287 ( -2.270 1.498 0.514) 2.768 4.582 ( -6.937 0.666 -4.465) 8.277 5.222 ( 11.435 -11.239 6.114) 17.160 5.456 ( 8.166 -12.260 -0.992) 14.764 11.580 ( 1.966 -0.974 -0.069) 2.195 11.608 ( 2.963 -0.938 0.083) 3.110 11.843 ( 2.426 -0.568 2.408) 3.466 11.941 ( 1.704 -0.921 -0.827) 2.107 12.932 ( -2.991 5.820 0.778) 6.590 13.030 ( -1.402 3.391 -0.364) 3.687 13.692 ( 1.918 0.080 0.710) 2.047 13.763 ( 2.993 0.352 -0.764) 3.109 14.165 ( -3.564 -1.186 3.705) 5.276 14.271 ( -1.301 -6.830 -0.802) 6.999 17.906 ( -2.701 0.877 0.805) 2.952 18.063 ( -1.709 1.020 -2.695) 3.350 18.269 ( -0.848 -2.278 1.912) 3.093 18.390 ( 0.297 -3.394 -1.161) 3.599 18.689 ( -0.195 3.600 0.694) 3.672 18.810 ( 3.089 2.629 -1.304) 4.261 29.169 ( -0.458 0.702 0.007) 0.839 29.179 ( -0.483 0.500 -0.148) 0.711 32.258 ( -1.610 1.025 0.084) 1.911 32.468 ( 1.717 -0.360 -2.361) 2.942 32.637 ( -0.065 5.575 1.687) 5.825 32.969 ( -3.741 6.718 -3.029) 8.264 33.996 ( 3.507 -3.476 4.142) 6.445 34.357 ( -1.937 -6.653 -1.556) 7.102 ======================= Grid point 202 (38/84) ======================= q-point: (-0.27 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( -3.065 0.105 15.773) 16.069 1.759 ( -9.431 12.872 -18.655) 24.549 2.184 ( -6.157 5.675 -1.308) 8.474 2.455 ( -2.353 3.602 -3.762) 5.715 2.692 ( 0.406 -0.590 -7.227) 7.262 2.867 ( -0.513 -1.583 3.045) 3.470 3.127 ( -5.249 7.949 4.322) 10.461 3.252 ( -2.854 2.560 -2.205) 4.423 3.417 ( 4.240 -2.848 -1.390) 5.293 3.582 ( 2.544 -1.120 8.556) 8.996 3.790 ( 1.531 3.594 0.345) 3.922 3.828 ( -1.628 1.689 -0.704) 2.449 3.950 ( -5.974 9.059 -1.274) 10.926 4.172 ( -5.417 10.591 -5.497) 13.104 4.267 ( 3.494 -8.290 3.964) 9.831 4.464 ( -5.988 2.042 -4.672) 7.864 5.310 ( 12.375 -14.475 4.163) 19.493 5.444 ( 7.438 -15.940 -1.393) 17.645 11.600 ( 1.633 -1.615 0.106) 2.299 11.642 ( 2.276 -2.029 0.998) 3.208 11.872 ( 2.223 -2.109 2.749) 4.116 11.957 ( 1.173 -1.259 -1.383) 2.208 12.962 ( -1.960 7.459 -2.309) 8.050 13.026 ( -4.323 5.526 3.007) 7.633 13.749 ( 3.430 0.901 0.646) 3.605 13.816 ( 1.292 0.153 -0.057) 1.302 14.101 ( -0.157 -2.429 3.732) 4.456 14.155 ( -1.944 -7.593 -2.327) 8.176 17.871 ( -2.291 1.693 1.312) 3.136 18.043 ( -1.999 2.036 -3.252) 4.327 18.239 ( 0.764 -2.989 1.740) 3.542 18.367 ( 1.356 -3.627 -1.477) 4.144 18.724 ( -0.910 4.021 1.477) 4.379 18.874 ( 1.033 1.719 -1.325) 2.404 29.170 ( -0.467 0.945 0.019) 1.054 29.176 ( -0.573 0.823 -0.258) 1.036 32.244 ( -1.317 1.530 0.151) 2.025 32.492 ( 1.448 -1.052 -2.805) 3.328 32.698 ( -1.433 7.037 1.297) 7.298 32.967 ( -6.395 10.506 -1.173) 12.355 34.047 ( 6.119 -3.846 2.301) 7.585 34.232 ( -0.917 -10.016 -0.764) 10.087 ======================= Grid point 211 (39/84) ======================= q-point: (-0.45 0.55 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( -3.500 -6.063 9.673) 11.941 1.985 ( 1.786 3.094 -17.889) 18.242 2.259 ( -0.927 -1.605 -10.153) 10.321 2.509 ( -0.418 -0.723 1.415) 1.643 2.639 ( 0.549 0.952 -4.133) 4.276 2.976 ( -0.243 -0.422 -4.519) 4.545 3.136 ( 1.166 2.019 -0.592) 2.405 3.249 ( 0.847 1.467 0.843) 1.892 3.362 ( -0.307 -0.532 3.449) 3.504 3.593 ( 1.109 1.920 -0.701) 2.326 3.653 ( 1.122 1.944 14.961) 15.128 3.895 ( 1.402 2.428 -1.191) 3.047 3.975 ( 1.235 2.138 -8.108) 8.475 4.170 ( -1.271 -2.201 0.598) 2.611 4.496 ( 0.314 0.545 2.086) 2.179 4.603 ( 0.114 0.198 -5.602) 5.606 5.060 ( -2.728 -4.725 8.162) 9.817 5.280 ( -3.426 -5.933 -0.948) 6.916 11.559 ( 0.394 0.682 -0.227) 0.819 11.575 ( 0.399 0.690 -0.522) 0.953 11.818 ( 0.383 0.664 2.567) 2.679 11.920 ( 0.199 0.345 -1.012) 1.087 13.007 ( 0.849 1.471 -2.010) 2.632 13.047 ( 2.327 4.030 2.187) 5.142 13.679 ( 0.871 1.509 1.486) 2.290 13.731 ( 0.329 0.570 -1.760) 1.879 14.205 ( -2.518 -4.362 2.145) 5.475 14.233 ( -2.369 -4.103 0.867) 4.816 17.941 ( -0.124 -0.214 1.104) 1.131 18.082 ( 0.127 0.219 -2.003) 2.019 18.273 ( -1.525 -2.641 1.728) 3.506 18.360 ( -1.902 -3.294 -1.145) 3.972 18.714 ( 1.651 2.859 0.822) 3.402 18.791 ( 2.116 3.665 -1.342) 4.440 29.177 ( 0.174 0.301 -0.045) 0.350 29.185 ( 0.084 0.145 -0.098) 0.194 32.283 ( 0.133 0.230 -0.547) 0.608 32.442 ( -0.043 -0.074 -2.293) 2.294 32.669 ( 2.581 4.470 1.944) 5.515 33.041 ( 2.723 4.716 -3.772) 6.625 33.944 ( -1.210 -2.096 4.889) 5.455 34.339 ( -3.531 -6.116 -1.574) 7.236 ======================= Grid point 213 (40/84) ======================= q-point: (-0.36 0.55 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -2.823 -2.857 14.000) 14.565 2.011 ( -5.287 8.569 -18.668) 21.210 2.245 ( 0.926 -2.014 -10.285) 10.521 2.506 ( -0.789 4.054 -0.725) 4.193 2.666 ( 2.997 -1.803 -0.739) 3.575 2.896 ( -6.421 -2.711 -3.131) 7.641 3.194 ( 2.952 0.642 -2.746) 4.082 3.294 ( 0.375 0.403 -1.881) 1.960 3.329 ( 0.296 -0.888 1.447) 1.723 3.606 ( -2.407 5.345 6.089) 8.452 3.750 ( 5.733 1.482 10.457) 12.018 3.927 ( -2.561 5.943 -0.552) 6.495 4.049 ( 1.795 4.753 -5.291) 7.335 4.129 ( 1.663 -4.948 0.693) 5.266 4.442 ( -8.702 8.899 1.299) 12.514 4.592 ( -4.333 0.086 -5.765) 7.213 4.999 ( 5.434 -9.976 6.412) 13.045 5.169 ( 3.431 -15.241 -0.714) 15.639 11.574 ( 0.558 0.271 -0.146) 0.637 11.595 ( 1.495 -0.385 0.398) 1.594 11.827 ( 0.838 -0.934 2.822) 3.088 11.933 ( 0.757 0.119 -1.843) 1.996 13.055 ( 0.102 6.033 -2.623) 6.579 13.125 ( 0.019 5.231 2.791) 5.929 13.717 ( 1.575 2.215 1.273) 3.001 13.775 ( 3.331 1.120 -1.610) 3.866 14.083 ( -3.677 -6.755 1.948) 7.934 14.130 ( -2.857 -6.333 0.415) 6.960 17.931 ( -1.626 1.771 1.527) 2.848 18.085 ( -0.467 0.923 -2.357) 2.574 18.207 ( -1.485 -3.450 2.048) 4.278 18.305 ( 0.340 -4.276 -1.440) 4.525 18.768 ( 0.497 3.475 1.743) 3.919 18.867 ( 1.998 2.648 -1.582) 3.675 29.184 ( -0.087 0.671 -0.114) 0.686 29.188 ( -0.085 0.399 -0.157) 0.437 32.285 ( -0.974 1.709 -0.861) 2.147 32.442 ( 1.244 -2.141 -2.665) 3.637 32.775 ( 1.673 7.187 2.078) 7.667 33.149 ( -0.428 10.589 -2.653) 10.924 33.915 ( 2.647 -4.210 3.466) 6.061 34.175 ( -4.547 -10.713 -0.852) 11.669 ======================= Grid point 214 (41/84) ======================= q-point: (-0.27 0.55 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 0.040 -0.069 17.328) 17.328 2.003 ( -5.826 10.092 -19.306) 22.550 2.240 ( 0.227 -0.393 -9.179) 9.190 2.541 ( -2.318 4.014 -1.663) 4.925 2.716 ( -1.708 2.958 -6.262) 7.133 2.765 ( 3.277 -5.675 3.324) 7.348 3.249 ( -1.704 2.951 -1.696) 3.806 3.253 ( 1.417 -2.455 -4.505) 5.322 3.351 ( 1.941 -3.363 1.088) 4.032 3.616 ( -2.973 5.149 8.737) 10.568 3.827 ( -0.181 0.313 5.554) 5.566 3.931 ( -3.773 6.535 -0.794) 7.587 4.086 ( 4.459 -7.723 8.787) 12.519 4.133 ( -4.671 8.091 -9.142) 13.071 4.426 ( -6.785 11.752 -0.437) 13.577 4.504 ( -1.744 3.021 -3.944) 5.265 5.021 ( 7.705 -13.346 5.243) 16.278 5.106 ( 9.325 -16.151 -1.360) 18.700 11.581 ( 0.177 -0.306 -0.030) 0.355 11.608 ( 0.761 -1.318 0.857) 1.746 11.830 ( 1.018 -1.764 2.774) 3.441 11.942 ( 0.181 -0.314 -2.247) 2.276 13.102 ( -3.221 5.578 -3.840) 7.499 13.143 ( -3.028 5.245 3.917) 7.213 13.762 ( -0.212 0.367 0.313) 0.527 13.829 ( -0.520 0.901 1.322) 1.682 13.990 ( 3.542 -6.134 -2.385) 7.474 14.055 ( 1.882 -3.260 2.661) 4.610 17.926 ( -1.999 3.463 1.689) 4.341 18.085 ( -0.795 1.377 -2.736) 3.164 18.173 ( 1.543 -2.672 2.326) 3.864 18.286 ( 2.277 -3.943 -1.481) 4.788 18.793 ( -1.404 2.432 2.143) 3.532 18.900 ( -0.467 0.809 -1.717) 1.955 29.186 ( -0.364 0.631 -0.061) 0.731 29.190 ( -0.272 0.471 -0.261) 0.603 32.285 ( -1.409 2.440 -0.940) 2.970 32.442 ( 1.869 -3.238 -2.864) 4.709 32.835 ( -3.181 5.509 2.170) 6.721 33.205 ( -6.760 11.708 -1.785) 13.636 33.966 ( 2.823 -4.890 1.495) 5.841 34.018 ( 5.215 -9.033 0.394) 10.438 ======================= Grid point 225 (42/84) ======================= q-point: (-0.36 0.64 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -0.583 -1.010 17.930) 17.968 2.135 ( 1.799 3.115 -17.245) 17.616 2.204 ( -0.817 -1.415 -13.566) 13.664 2.626 ( -0.275 -0.476 5.540) 5.567 2.629 ( 3.882 6.723 -4.315) 8.882 2.800 ( -3.886 -6.731 -6.376) 10.053 3.193 ( -0.205 -0.355 -1.005) 1.085 3.289 ( -0.418 -0.723 -2.073) 2.235 3.306 ( -0.293 -0.508 -1.838) 1.929 3.714 ( 1.633 2.828 -1.477) 3.584 3.810 ( 2.986 5.171 14.703) 15.869 3.975 ( -3.785 -6.557 8.358) 11.278 4.031 ( 1.641 2.843 2.952) 4.414 4.221 ( 4.301 7.450 -11.419) 14.297 4.587 ( 2.281 3.951 0.676) 4.612 4.589 ( 0.379 0.657 -4.720) 4.781 4.834 ( -3.170 -5.491 5.304) 8.266 4.879 ( -6.171 -10.689 0.652) 12.360 11.583 ( 0.185 0.321 0.225) 0.434 11.591 ( -0.050 -0.087 0.560) 0.569 11.810 ( -0.324 -0.561 2.682) 2.759 11.939 ( 0.152 0.264 -2.531) 2.550 13.165 ( 2.352 4.074 -2.074) 5.141 13.203 ( 0.873 1.513 1.822) 2.524 13.777 ( 2.023 3.504 1.540) 4.329 13.822 ( 1.883 3.262 -1.215) 3.957 13.929 ( -4.150 -7.188 1.705) 8.473 14.013 ( -2.606 -4.513 -0.021) 5.212 17.981 ( 1.643 2.845 1.592) 3.651 18.072 ( -1.484 -2.570 0.050) 2.968 18.168 ( 0.291 0.504 0.058) 0.585 18.229 ( -1.663 -2.881 -1.322) 3.579 18.818 ( 0.741 1.284 2.345) 2.775 18.908 ( 0.637 1.103 -1.867) 2.260 29.194 ( 0.148 0.257 -0.204) 0.360 29.194 ( 0.097 0.168 -0.153) 0.247 32.325 ( 1.150 1.992 -1.649) 2.830 32.392 ( -1.347 -2.332 -2.425) 3.624 32.896 ( 2.102 3.641 2.627) 4.957 33.360 ( 4.526 7.839 -3.132) 9.578 33.853 ( -0.320 -0.555 2.348) 2.433 33.951 ( -5.562 -9.634 0.525) 11.137 ======================= Grid point 266 (43/84) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -0.000 -0.000 20.427) 20.427 0.987 ( 0.000 0.000 20.427) 20.427 1.644 ( 0.000 0.000 -10.510) 10.510 1.644 ( 0.000 0.000 -10.510) 10.510 2.029 ( 0.000 0.000 25.617) 25.617 2.029 ( 0.000 0.000 25.617) 25.617 2.163 ( 0.000 0.000 52.222) 52.222 2.970 ( 0.000 -0.000 -15.327) 15.327 2.970 ( -0.000 -0.000 -15.327) 15.327 3.645 ( 0.000 0.000 1.154) 1.154 3.645 ( 0.000 -0.000 1.154) 1.154 3.781 ( 0.000 -0.000 -28.615) 28.615 3.794 ( -0.000 -0.000 -4.035) 4.035 3.794 ( 0.000 0.000 -4.035) 4.035 4.755 ( 0.000 -0.000 0.722) 0.722 4.818 ( 0.000 -0.000 -3.707) 3.707 6.415 ( 0.000 0.000 1.094) 1.094 6.488 ( 0.000 -0.000 -2.593) 2.593 12.027 ( 0.000 -0.000 2.151) 2.151 12.027 ( 0.000 0.000 2.151) 2.151 12.113 ( 0.000 0.000 -1.920) 1.920 12.113 ( 0.000 -0.000 -1.920) 1.920 12.829 ( 0.000 0.000 16.224) 16.224 13.464 ( 0.000 0.000 -14.058) 14.058 13.815 ( 0.000 -0.000 1.097) 1.097 13.815 ( 0.000 0.000 1.097) 1.097 13.863 ( 0.000 -0.000 -1.182) 1.182 13.863 ( -0.000 -0.000 -1.182) 1.182 18.112 ( 0.000 -0.000 2.330) 2.330 18.217 ( 0.000 0.000 -2.646) 2.646 18.280 ( 0.000 0.000 1.003) 1.003 18.280 ( 0.000 -0.000 1.003) 1.003 18.322 ( 0.000 0.000 -0.985) 0.985 18.322 ( 0.000 0.000 -0.985) 0.985 29.096 ( 0.000 0.000 0.621) 0.621 29.120 ( 0.000 0.000 -0.520) 0.520 32.208 ( 0.000 0.000 0.515) 0.515 32.208 ( 0.000 -0.000 0.515) 0.515 32.230 ( 0.000 0.000 -0.498) 0.498 32.230 ( 0.000 -0.000 -0.498) 0.498 34.671 ( 0.000 0.000 0.787) 0.787 34.706 ( 0.000 -0.000 -0.868) 0.868 ======================= Grid point 267 (44/84) ======================= q-point: ( 0.09 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 15.459 -4.291 18.918) 24.805 1.301 ( 13.029 14.132 20.657) 28.217 1.665 ( 2.324 1.732 3.465) 4.518 1.765 ( 5.148 4.904 -0.664) 7.141 1.914 ( 0.385 5.909 14.962) 16.091 2.113 ( 9.947 3.317 15.455) 18.676 2.480 ( 17.632 8.171 40.561) 44.976 2.904 ( -5.636 1.882 -17.931) 18.890 3.024 ( 4.183 -2.175 -15.595) 16.292 3.621 ( -1.321 -0.156 -0.662) 1.486 3.661 ( 1.240 -0.965 -1.003) 1.864 3.744 ( -0.941 -0.095 -7.808) 7.865 3.820 ( 1.670 2.398 -3.426) 4.504 3.883 ( 4.752 1.706 -16.340) 17.102 4.624 ( -9.944 -5.230 1.087) 11.288 4.741 ( -5.818 -3.490 -5.431) 8.691 6.339 ( -6.070 -3.470 1.279) 7.108 6.409 ( -6.470 -3.747 -2.319) 7.828 11.997 ( -2.857 -0.771 2.303) 3.749 12.033 ( 0.365 -1.537 1.835) 2.421 12.079 ( -2.705 -1.163 -0.168) 2.949 12.115 ( -0.836 0.903 -1.325) 1.808 12.797 ( -3.297 1.499 11.446) 12.005 13.054 ( -14.006 -15.973 2.773) 21.424 13.823 ( -0.459 -0.653 0.331) 0.864 13.845 ( 0.325 -0.506 -0.557) 0.819 13.905 ( 5.920 1.216 3.204) 6.841 14.207 ( 10.572 14.713 -12.884) 22.232 17.937 ( -7.882 -2.382 1.517) 8.373 18.032 ( -7.481 -6.326 -2.295) 10.062 18.309 ( 0.133 0.619 -0.243) 0.678 18.322 ( 2.160 -0.890 -0.780) 2.463 18.456 ( 6.234 4.095 0.279) 7.464 18.485 ( 9.238 3.837 -1.736) 10.153 29.097 ( 0.218 0.266 0.584) 0.678 29.119 ( 0.033 -0.046 -0.473) 0.476 32.233 ( 1.264 0.864 0.691) 1.680 32.240 ( 1.917 1.748 0.441) 2.631 32.290 ( 4.890 2.700 -0.310) 5.594 32.305 ( 6.143 3.041 -0.794) 6.900 34.604 ( -5.413 -3.191 0.840) 6.339 34.631 ( -5.199 -2.698 -0.109) 5.859 ======================= Grid point 268 (45/84) ======================= q-point: ( 0.18 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 3.776 -2.289 25.729) 26.105 1.550 ( 17.344 -1.086 16.572) 24.013 1.862 ( 4.146 12.147 15.253) 19.935 1.953 ( 4.785 12.147 -6.889) 14.762 2.110 ( 13.141 10.399 6.226) 17.877 2.455 ( 20.064 4.080 1.493) 20.529 2.754 ( -3.118 0.884 -13.076) 13.472 2.946 ( 14.287 10.538 20.875) 27.404 3.077 ( 5.124 -2.044 -12.510) 13.672 3.613 ( -0.535 0.682 2.307) 2.464 3.655 ( 0.380 -2.320 -1.377) 2.725 3.735 ( -0.410 0.262 -3.987) 4.017 3.881 ( 1.439 2.464 -2.524) 3.810 3.981 ( 4.565 1.440 -11.526) 12.481 4.362 ( -11.705 -5.820 0.327) 13.076 4.586 ( -6.198 -3.692 -8.333) 11.022 6.145 ( -10.329 -5.633 0.916) 11.800 6.195 ( -11.091 -6.495 -1.480) 12.938 11.902 ( -5.234 -3.408 2.335) 6.668 11.951 ( -7.403 -1.877 1.295) 7.746 12.025 ( -1.480 -2.527 2.638) 3.942 12.093 ( -2.007 -0.654 -0.652) 2.210 12.770 ( -1.837 -0.168 5.373) 5.681 12.821 ( 0.483 -3.882 2.907) 4.874 13.803 ( -1.049 -0.448 0.344) 1.192 13.828 ( -0.843 -1.429 -0.814) 1.848 14.042 ( 8.036 -0.817 7.073) 10.736 14.404 ( -1.573 10.564 -9.412) 14.236 17.851 ( -1.290 0.131 -2.313) 2.652 17.882 ( -3.028 -3.160 -2.460) 5.020 18.320 ( 0.252 0.752 0.555) 0.968 18.356 ( 2.613 -0.776 -1.021) 2.911 18.570 ( 2.863 2.848 1.221) 4.219 18.643 ( 6.061 0.489 -2.844) 6.713 29.112 ( 0.836 0.786 0.247) 1.174 29.123 ( 0.496 0.124 -0.281) 0.583 32.259 ( 0.731 0.713 2.357) 2.568 32.314 ( 3.355 2.525 -0.206) 4.204 32.412 ( 4.991 2.711 0.476) 5.700 32.469 ( 7.604 3.910 -1.656) 8.709 34.441 ( -7.494 -4.415 1.942) 8.912 34.518 ( -4.368 -2.015 -1.594) 5.068 ======================= Grid point 269 (46/84) ======================= q-point: ( 0.27 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 2.177 0.517 16.593) 16.743 1.890 ( 15.204 1.704 10.823) 18.740 1.972 ( -1.050 11.049 16.804) 20.138 2.189 ( 9.325 6.977 -7.186) 13.684 2.397 ( 4.174 5.061 -8.754) 10.939 2.663 ( 2.189 1.877 -11.271) 11.634 2.870 ( 15.960 3.963 -3.571) 16.828 3.129 ( 5.095 0.355 -6.400) 8.188 3.364 ( 12.106 7.295 15.807) 21.204 3.597 ( -0.652 -1.566 -0.108) 1.700 3.652 ( 2.832 0.791 4.292) 5.203 3.730 ( 0.158 -0.445 -4.255) 4.281 3.888 ( -2.924 1.461 -2.715) 4.249 4.042 ( -1.092 -0.686 0.609) 1.426 4.188 ( 0.580 -1.087 -3.839) 4.032 4.477 ( -2.933 -0.621 -8.155) 8.689 5.856 ( -14.059 -7.888 1.657) 16.206 5.918 ( -11.973 -6.575 -1.301) 13.721 11.758 ( -5.982 -4.115 1.525) 7.419 11.784 ( -7.764 -2.757 1.328) 8.345 11.959 ( -2.064 -3.726 2.247) 4.816 12.032 ( -3.417 -1.302 -0.785) 3.740 12.778 ( 5.109 -2.544 4.074) 7.012 12.879 ( 1.748 6.121 -0.883) 6.427 13.774 ( -2.365 0.252 0.254) 2.392 13.791 ( -0.826 -2.484 -0.368) 2.644 14.154 ( 6.288 -2.176 7.172) 9.783 14.421 ( -5.106 6.312 -4.623) 9.343 17.836 ( 1.196 -0.536 -0.855) 1.564 17.894 ( 2.494 2.195 -4.351) 5.474 18.329 ( 0.465 -0.474 1.653) 1.781 18.392 ( 1.568 0.143 -1.255) 2.014 18.628 ( 1.076 2.125 1.478) 2.803 18.716 ( 2.746 -1.058 -3.072) 4.253 29.137 ( 0.929 0.615 0.064) 1.116 29.141 ( 1.060 0.713 -0.135) 1.285 32.271 ( -0.006 0.506 3.326) 3.365 32.390 ( 2.357 1.354 -1.995) 3.372 32.518 ( 4.042 2.579 1.910) 5.161 32.639 ( 7.093 3.513 -3.376) 8.605 34.276 ( -6.057 -3.586 4.101) 8.146 34.437 ( -3.006 -1.292 -3.345) 4.680 ======================= Grid point 270 (47/84) ======================= q-point: ( 0.36 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 4.604 4.689 0.678) 6.607 1.984 ( -2.162 5.555 10.732) 12.276 2.110 ( -0.265 2.875 -2.506) 3.823 2.377 ( 9.798 -2.523 -5.044) 11.305 2.469 ( 2.683 6.605 -4.203) 8.276 2.769 ( 4.494 1.795 -9.862) 10.985 3.133 ( 7.960 2.046 1.855) 8.426 3.225 ( 3.461 0.583 -1.461) 3.801 3.423 ( -2.034 -1.111 4.532) 5.090 3.511 ( -1.304 -5.931 1.861) 6.351 3.725 ( -0.025 2.268 -5.701) 6.135 3.762 ( 0.720 0.607 -5.600) 5.679 3.979 ( -0.725 0.343 6.509) 6.559 4.062 ( 13.474 8.349 8.438) 17.958 4.219 ( 1.533 -2.595 -3.350) 4.507 4.502 ( 3.000 5.139 -6.197) 8.592 5.523 ( -13.218 -7.714 4.170) 15.863 5.637 ( -12.227 -6.164 -1.667) 13.794 11.625 ( -4.387 -3.149 0.343) 5.411 11.639 ( -5.198 -2.607 0.161) 5.817 11.888 ( -1.588 -3.325 2.187) 4.285 11.959 ( -3.175 -0.910 -1.010) 3.454 12.874 ( 6.225 0.166 2.973) 6.901 12.971 ( 1.513 5.196 -1.775) 5.696 13.724 ( -2.273 -1.369 0.743) 2.755 13.753 ( -1.549 -0.806 -0.639) 1.859 14.226 ( 4.144 -1.494 5.302) 6.893 14.379 ( -4.472 2.899 -1.636) 5.575 17.884 ( 3.322 0.955 0.491) 3.491 17.971 ( 3.015 2.307 -3.860) 5.414 18.327 ( 0.520 -1.456 2.407) 2.861 18.408 ( -0.365 0.721 -1.399) 1.616 18.659 ( 0.682 1.183 0.997) 1.691 18.729 ( 0.473 -1.280 -2.489) 2.838 29.159 ( 0.861 0.543 0.153) 1.030 29.166 ( 0.813 0.668 -0.179) 1.068 32.275 ( 0.070 0.515 2.580) 2.632 32.411 ( -0.256 -0.564 -3.542) 3.596 32.610 ( 3.275 2.511 3.334) 5.305 32.784 ( 5.502 2.590 -4.966) 7.851 34.161 ( -3.594 -2.126 6.250) 7.517 34.382 ( -1.953 -0.843 -4.103) 4.621 ======================= Grid point 271 (48/84) ======================= q-point: ( 0.45 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 1.915 5.569 -9.571) 11.238 1.974 ( -3.226 2.342 -17.291) 17.745 2.075 ( -2.620 1.753 14.589) 14.926 2.497 ( 5.411 -2.729 -2.642) 6.611 2.574 ( 2.152 2.929 1.857) 4.081 2.832 ( 1.181 0.546 -8.664) 8.761 3.150 ( -2.108 -1.765 2.131) 3.479 3.232 ( 0.014 -2.440 -1.356) 2.792 3.416 ( 0.999 1.380 3.149) 3.580 3.537 ( 4.341 -0.592 2.911) 5.261 3.757 ( 0.376 1.977 -9.525) 9.735 3.766 ( 0.631 -1.914 -3.980) 4.461 3.929 ( -1.318 -2.079 9.675) 9.983 4.172 ( -0.862 -0.951 -2.793) 3.074 4.437 ( 12.668 7.001 4.610) 15.190 4.594 ( -0.737 2.317 -2.484) 3.476 5.291 ( -4.883 -2.128 5.049) 7.339 5.381 ( -8.887 -4.436 -0.752) 9.961 11.549 ( -1.205 -1.712 -0.550) 2.164 11.556 ( -1.941 -0.931 -0.470) 2.204 11.843 ( -0.034 -2.245 2.174) 3.125 11.911 ( -1.536 0.155 -1.087) 1.888 12.976 ( 4.225 0.344 1.361) 4.452 13.019 ( -1.057 2.646 -0.748) 2.946 13.680 ( -0.369 -1.888 1.095) 2.214 13.724 ( -1.639 1.028 -1.036) 2.195 14.277 ( 2.532 0.222 2.987) 3.922 14.330 ( -2.916 0.367 0.565) 2.993 17.946 ( 2.187 0.237 1.189) 2.501 18.029 ( 1.081 1.110 -2.798) 3.199 18.325 ( 0.945 -1.309 2.114) 2.661 18.397 ( -1.349 0.775 -1.229) 1.983 18.677 ( 0.677 -0.201 0.454) 0.840 18.720 ( -0.352 -0.199 -1.674) 1.722 29.175 ( 0.307 0.379 0.137) 0.506 29.181 ( 0.255 0.246 -0.134) 0.379 32.285 ( 0.254 0.468 1.220) 1.331 32.390 ( -0.694 -0.803 -3.454) 3.613 32.672 ( 1.150 1.324 3.906) 4.281 32.874 ( 2.284 0.799 -5.954) 6.427 34.104 ( -1.195 -0.732 7.469) 7.600 34.352 ( -0.755 -0.247 -4.313) 4.386 ======================= Grid point 278 (49/84) ======================= q-point: ( 0.09 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 7.312 12.664 17.076) 22.481 1.355 ( -2.420 -4.191 28.971) 29.372 1.911 ( 11.085 19.199 5.950) 22.954 2.032 ( 6.843 11.853 1.139) 13.734 2.085 ( 6.748 11.688 -3.991) 14.074 2.206 ( 5.423 9.393 16.517) 19.760 2.760 ( 9.086 15.738 25.783) 31.544 2.923 ( -2.839 -4.918 -24.780) 25.422 2.997 ( 3.440 5.958 -5.377) 8.732 3.619 ( -0.016 -0.027 2.737) 2.737 3.636 ( -0.850 -1.473 -1.930) 2.572 3.741 ( -0.111 -0.192 -3.635) 3.642 3.890 ( 2.106 3.648 -1.302) 4.410 3.940 ( 2.133 3.695 -14.552) 15.164 4.443 ( -6.551 -11.348 -0.249) 13.105 4.625 ( -3.910 -6.772 -7.687) 10.965 6.209 ( -5.108 -8.847 1.029) 10.268 6.261 ( -6.067 -10.508 -1.762) 12.260 11.933 ( -3.119 -5.402 2.307) 6.650 11.988 ( -1.653 -2.863 0.048) 3.307 12.049 ( -1.691 -2.930 2.899) 4.455 12.111 ( -0.847 -1.467 -0.484) 1.762 12.727 ( -6.264 -10.849 4.364) 13.266 12.857 ( 2.393 4.145 7.579) 8.964 13.816 ( -0.438 -0.759 0.216) 0.903 13.828 ( -0.315 -0.545 -0.350) 0.720 13.948 ( 1.648 2.854 4.266) 5.390 14.482 ( 4.889 8.468 -11.569) 15.147 17.881 ( -1.075 -1.862 -0.918) 2.338 17.884 ( -3.584 -6.208 -2.410) 7.562 18.305 ( 0.474 0.821 -1.126) 1.472 18.326 ( -0.070 -0.121 0.619) 0.635 18.569 ( 2.682 4.645 -1.731) 5.636 18.583 ( 3.356 5.813 1.066) 6.796 29.110 ( 0.554 0.960 0.347) 1.162 29.120 ( 0.121 0.209 -0.393) 0.461 32.255 ( 0.687 1.189 1.725) 2.205 32.301 ( 2.195 3.802 0.061) 4.391 32.394 ( 3.533 6.119 -0.669) 7.098 32.401 ( 3.582 6.203 -0.420) 7.175 34.493 ( -4.080 -7.068 1.033) 8.226 34.543 ( -2.902 -5.026 -0.706) 5.847 ======================= Grid point 279 (50/84) ======================= q-point: ( 0.18 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -1.170 4.058 17.454) 17.958 1.552 ( 20.172 5.485 13.330) 24.793 2.119 ( -2.244 8.637 15.729) 18.085 2.186 ( 2.699 7.018 -0.641) 7.546 2.383 ( 8.349 17.719 -0.425) 19.592 2.573 ( 18.035 8.044 3.778) 20.106 2.767 ( -6.463 -1.598 -26.662) 27.481 3.007 ( 7.998 1.277 -7.804) 11.247 3.277 ( 11.160 15.965 17.931) 26.476 3.594 ( -1.565 -2.993 0.160) 3.382 3.606 ( 0.328 -2.255 2.817) 3.623 3.739 ( -0.060 0.589 -2.520) 2.589 3.947 ( -0.310 3.702 0.212) 3.721 4.032 ( 3.336 3.299 -8.113) 9.372 4.205 ( -6.714 -8.595 -1.320) 10.986 4.507 ( -2.658 -3.243 -8.604) 9.572 5.980 ( -10.477 -10.651 0.459) 14.947 6.005 ( -8.222 -11.405 -0.794) 14.082 11.799 ( -4.789 -6.123 1.486) 7.914 11.890 ( -6.167 -4.321 0.658) 7.559 11.954 ( -2.692 -4.265 3.640) 6.219 12.066 ( -2.042 -1.954 -0.125) 2.829 12.655 ( 3.823 -1.797 1.996) 4.672 12.954 ( 1.006 8.221 3.111) 8.847 13.793 ( -1.427 -0.886 0.055) 1.681 13.812 ( -1.060 0.150 0.018) 1.071 14.017 ( 5.061 -1.420 4.671) 7.032 14.543 ( -2.890 2.032 -5.777) 6.772 17.807 ( 0.002 -2.197 -1.273) 2.539 17.884 ( 1.130 1.800 -3.507) 4.100 18.311 ( -0.303 -1.173 1.249) 1.740 18.343 ( 2.724 -0.484 -1.328) 3.068 18.649 ( 1.035 4.541 0.045) 4.657 18.681 ( 2.545 2.697 -0.503) 3.743 29.130 ( 0.584 0.631 -0.176) 0.878 29.135 ( 0.864 1.268 0.025) 1.534 32.273 ( 0.255 0.480 3.244) 3.290 32.379 ( 1.867 3.317 -1.676) 4.159 32.506 ( 2.436 6.369 0.722) 6.857 32.557 ( 6.838 4.789 -1.794) 8.539 34.337 ( -5.649 -5.437 2.348) 8.185 34.446 ( -2.182 -4.762 -2.171) 5.670 ======================= Grid point 280 (51/84) ======================= q-point: ( 0.27 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 2.905 8.526 2.170) 9.265 1.934 ( 14.555 3.729 13.845) 20.431 2.145 ( -1.372 5.114 11.422) 12.590 2.266 ( 0.875 1.511 -9.356) 9.518 2.549 ( -2.829 4.737 -12.823) 13.960 2.743 ( 3.276 8.171 -9.438) 12.907 2.945 ( 14.365 2.770 3.504) 15.043 3.164 ( 6.312 4.477 -3.550) 8.514 3.431 ( -1.802 -1.985 2.608) 3.740 3.501 ( -3.266 -5.931 2.175) 7.111 3.709 ( 5.880 2.852 2.230) 6.905 3.757 ( 0.876 1.808 -1.237) 2.359 3.981 ( 1.120 5.967 1.304) 6.210 4.034 ( -0.886 2.754 5.023) 5.796 4.155 ( 3.050 -2.077 -4.552) 5.860 4.494 ( 2.205 2.403 -6.786) 7.529 5.648 ( -12.307 -12.210 2.177) 17.472 5.741 ( -9.239 -10.595 -1.220) 14.110 11.658 ( -4.309 -4.903 0.444) 6.543 11.725 ( -6.636 -3.604 1.268) 7.657 11.878 ( -1.600 -3.648 2.058) 4.484 12.004 ( -2.826 -1.343 -0.296) 3.143 12.761 ( 6.657 2.150 1.269) 7.110 13.050 ( -0.383 8.919 0.371) 8.935 13.742 ( -2.589 -1.629 0.116) 3.061 13.797 ( -1.684 1.269 0.033) 2.109 14.095 ( 6.494 -3.463 4.102) 8.426 14.468 ( -4.647 -1.813 -1.938) 5.351 17.829 ( 3.139 0.095 0.155) 3.144 17.944 ( 2.683 2.595 -3.843) 5.357 18.288 ( 0.200 -2.849 1.896) 3.429 18.382 ( 2.325 -1.371 -1.507) 3.092 18.688 ( -0.945 3.088 1.661) 3.632 18.739 ( 0.637 3.299 -2.148) 3.987 29.151 ( 0.841 0.878 -0.010) 1.216 29.162 ( 0.744 1.176 -0.141) 1.399 32.277 ( 0.046 0.089 3.157) 3.159 32.414 ( -0.197 0.494 -3.818) 3.855 32.615 ( 2.091 6.876 2.776) 7.704 32.729 ( 6.066 5.820 -3.557) 9.128 34.197 ( -4.430 -4.114 4.388) 7.470 34.368 ( -0.703 -5.410 -3.189) 6.319 ======================= Grid point 281 (52/84) ======================= q-point: ( 0.36 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 3.076 10.947 -9.779) 14.998 2.065 ( -1.717 2.399 5.018) 5.821 2.123 ( -3.262 -0.896 1.164) 3.578 2.360 ( 7.362 0.840 -4.967) 8.920 2.572 ( 2.188 2.784 -6.944) 7.795 2.847 ( -0.766 3.796 -6.040) 7.174 3.108 ( 4.415 -2.622 2.990) 5.942 3.236 ( -2.548 -0.582 0.593) 2.680 3.386 ( 1.718 -1.444 3.051) 3.787 3.468 ( 3.883 1.636 3.533) 5.499 3.756 ( -0.101 0.779 -4.635) 4.701 3.779 ( 0.291 1.619 -6.133) 6.350 3.946 ( -3.004 -2.109 7.773) 8.596 4.160 ( 1.068 -2.158 -1.899) 3.067 4.295 ( 11.937 11.363 4.258) 17.022 4.600 ( 3.674 3.804 -4.187) 6.746 5.339 ( -7.919 -9.948 4.067) 13.350 5.468 ( -8.970 -10.260 -0.934) 13.661 11.558 ( -2.300 -2.599 -0.267) 3.481 11.600 ( -4.028 -1.822 0.342) 4.434 11.825 ( -0.694 -2.427 1.958) 3.195 11.948 ( -2.370 -0.104 -0.584) 2.443 12.902 ( 5.327 3.291 0.490) 6.281 13.112 ( -2.307 7.552 -0.124) 7.898 13.681 ( -1.991 -1.622 0.555) 2.627 13.777 ( -2.308 1.951 -0.610) 3.084 14.175 ( 6.541 -3.384 2.966) 7.939 14.364 ( -3.233 -4.307 0.049) 5.386 17.898 ( 3.498 0.512 1.101) 3.703 18.014 ( 2.147 1.837 -2.978) 4.105 18.267 ( 1.426 -3.781 1.874) 4.455 18.387 ( 0.734 -2.882 -1.218) 3.214 18.696 ( -1.043 2.424 1.123) 2.868 18.769 ( -1.602 4.345 -1.612) 4.904 29.174 ( 0.582 0.837 0.022) 1.020 29.182 ( 0.251 0.787 -0.166) 0.843 32.282 ( 0.375 0.168 1.759) 1.807 32.394 ( -1.067 -1.231 -4.024) 4.342 32.709 ( 0.035 6.912 3.931) 7.952 32.874 ( 2.570 6.456 -5.197) 8.677 34.100 ( -1.708 -3.964 6.160) 7.521 34.314 ( 1.132 -5.813 -3.683) 6.974 ======================= Grid point 282 (53/84) ======================= q-point: ( 0.45 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -4.544 7.871 -14.568) 17.171 2.015 ( -1.563 2.707 -21.435) 21.662 2.107 ( -0.437 0.756 23.918) 23.934 2.429 ( 2.106 -3.647 -8.345) 9.347 2.637 ( -1.264 2.190 2.461) 3.529 2.824 ( 0.845 -1.464 -7.465) 7.654 3.153 ( -1.231 2.132 4.115) 4.795 3.164 ( 1.797 -3.112 -2.210) 4.219 3.409 ( 1.196 -2.072 3.886) 4.563 3.544 ( -0.430 0.745 1.340) 1.592 3.739 ( 0.003 -0.005 -1.607) 1.607 3.807 ( -1.426 2.469 -7.655) 8.169 3.896 ( 0.637 -1.104 8.711) 8.803 4.157 ( 0.120 -0.208 -1.952) 1.967 4.539 ( -0.060 0.104 0.466) 0.482 4.610 ( -1.074 1.861 0.576) 2.225 5.254 ( 1.778 -3.080 3.372) 4.901 5.265 ( 2.842 -4.922 0.035) 5.684 11.525 ( 0.289 -0.501 -0.469) 0.745 11.553 ( -0.203 0.352 -0.109) 0.420 11.806 ( 0.727 -1.259 2.004) 2.476 11.925 ( -0.696 1.205 -0.720) 1.567 12.978 ( -0.471 0.815 -0.435) 1.037 13.125 ( -3.680 6.375 0.579) 7.384 13.653 ( 0.245 -0.424 0.711) 0.864 13.764 ( -1.543 2.673 -0.963) 3.233 14.244 ( 2.640 -4.572 1.885) 5.606 14.284 ( 1.968 -3.408 1.202) 4.115 17.937 ( 0.564 -0.976 1.387) 1.787 18.044 ( -0.179 0.309 -2.229) 2.258 18.263 ( 2.335 -4.045 1.372) 4.868 18.371 ( 1.560 -2.702 -0.864) 3.237 18.700 ( -1.263 2.188 0.775) 2.642 18.776 ( -2.657 4.601 -1.272) 5.463 29.185 ( -0.305 0.529 0.037) 0.612 29.187 ( -0.188 0.326 -0.183) 0.418 32.289 ( 0.024 -0.042 0.765) 0.766 32.374 ( 0.420 -0.727 -3.537) 3.636 32.746 ( -3.219 5.576 4.301) 7.743 32.933 ( -2.764 4.787 -5.967) 8.134 34.063 ( 1.776 -3.076 6.927) 7.784 34.293 ( 3.049 -5.282 -3.848) 7.211 ======================= Grid point 291 (54/84) ======================= q-point: ( 0.18 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 4.419 7.654 1.437) 8.954 1.780 ( 8.281 14.344 14.660) 22.119 2.198 ( 0.491 0.850 16.000) 16.030 2.271 ( 1.077 1.865 -7.693) 7.989 2.641 ( -2.255 -3.907 -27.100) 27.473 2.744 ( 7.179 12.435 5.717) 15.455 2.806 ( 6.378 11.046 1.766) 12.877 3.119 ( 5.109 8.849 -5.593) 11.648 3.445 ( -1.723 -2.984 0.483) 3.479 3.495 ( -3.298 -5.712 2.414) 7.024 3.657 ( 4.525 7.837 7.190) 11.558 3.759 ( 0.637 1.104 -1.603) 2.048 4.029 ( 0.585 1.013 7.530) 7.621 4.077 ( 1.192 2.064 -3.619) 4.333 4.084 ( 0.279 0.483 -5.297) 5.327 4.484 ( 0.873 1.512 -6.789) 7.010 5.700 ( -9.083 -15.732 0.621) 18.176 5.763 ( -7.237 -12.535 -0.271) 14.477 11.672 ( -3.370 -5.838 0.655) 6.772 11.768 ( -3.927 -6.802 1.446) 7.986 11.875 ( -1.901 -3.292 2.253) 4.419 12.023 ( -1.217 -2.108 -0.097) 2.435 12.708 ( 3.418 5.919 0.382) 6.846 13.110 ( 3.866 6.696 1.756) 7.929 13.786 ( -0.259 -0.448 0.643) 0.825 13.800 ( -0.576 -0.997 0.114) 1.157 13.999 ( 0.025 0.044 2.366) 2.367 14.501 ( -3.020 -5.230 -1.959) 6.349 17.797 ( 0.707 1.225 0.290) 1.444 17.933 ( 1.694 2.934 -3.725) 5.035 18.274 ( -1.352 -2.342 1.588) 3.136 18.344 ( 0.220 0.381 -1.865) 1.917 18.722 ( 0.856 1.483 2.384) 2.935 18.749 ( 2.560 4.435 -2.201) 5.574 29.148 ( 0.642 1.112 -0.089) 1.288 29.162 ( 0.764 1.323 -0.118) 1.532 32.277 ( -0.013 -0.023 3.369) 3.369 32.421 ( 0.219 0.379 -4.220) 4.243 32.648 ( 3.886 6.731 2.148) 8.064 32.692 ( 5.166 8.948 -2.164) 10.556 34.224 ( -3.224 -5.584 2.516) 6.921 34.333 ( -3.441 -5.960 -1.857) 7.128 ======================= Grid point 292 (55/84) ======================= q-point: ( 0.27 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 4.538 12.411 -10.251) 16.724 2.025 ( 6.139 3.589 22.849) 23.930 2.199 ( -2.847 1.851 -5.740) 6.669 2.290 ( 2.142 0.148 -5.806) 6.191 2.568 ( -0.809 -0.101 -19.511) 19.528 2.881 ( 0.666 -0.815 0.161) 1.065 3.024 ( 5.337 7.054 5.608) 10.473 3.288 ( -0.950 3.333 0.761) 3.548 3.354 ( -0.315 -0.923 1.980) 2.208 3.414 ( 2.932 -0.885 2.795) 4.146 3.766 ( 1.706 2.504 -4.676) 5.572 3.774 ( 0.310 0.404 -2.836) 2.881 3.996 ( -3.831 0.271 4.720) 6.085 4.083 ( 3.860 -2.474 0.958) 4.683 4.267 ( 6.369 11.884 0.614) 13.497 4.562 ( 3.958 3.678 -3.716) 6.557 5.372 ( -9.504 -14.114 2.120) 17.147 5.492 ( -7.941 -13.462 -0.271) 15.632 11.572 ( -2.435 -3.334 0.106) 4.129 11.641 ( -3.656 -4.152 1.038) 5.629 11.819 ( -1.194 -2.092 1.769) 2.988 11.982 ( -1.621 -0.738 -0.611) 1.883 12.860 ( 5.339 7.038 -0.057) 8.834 13.218 ( 0.113 6.902 0.601) 6.929 13.733 ( -4.459 0.966 0.580) 4.599 13.812 ( 1.119 -0.072 0.110) 1.126 14.023 ( 4.458 -3.212 1.369) 5.663 14.364 ( -4.128 -7.687 0.131) 8.726 17.848 ( 2.845 1.871 1.278) 3.637 17.997 ( 2.062 2.439 -3.103) 4.454 18.224 ( -0.781 -3.277 1.641) 3.747 18.343 ( 0.400 -2.365 -1.559) 2.860 18.739 ( -0.567 1.864 2.003) 2.794 18.827 ( 0.776 4.538 -1.705) 4.909 29.172 ( 0.682 1.109 -0.054) 1.303 29.186 ( 0.444 1.013 -0.188) 1.121 32.278 ( 0.185 0.059 2.108) 2.117 32.401 ( -1.234 -1.694 -4.765) 5.206 32.782 ( 1.912 8.749 3.810) 9.732 32.891 ( 5.334 9.898 -3.637) 11.817 34.105 ( -4.149 -4.835 3.249) 7.152 34.220 ( -0.302 -8.828 -1.789) 9.013 ======================= Grid point 293 (56/84) ======================= q-point: ( 0.36 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 0.708 12.627 -15.368) 19.902 2.081 ( -0.265 0.054 9.859) 9.863 2.121 ( -4.410 0.512 -0.943) 4.539 2.346 ( 3.438 -2.795 -10.749) 11.627 2.626 ( 4.318 2.353 -4.102) 6.404 2.795 ( -2.365 -7.553 -3.879) 8.814 3.123 ( 1.066 2.322 1.199) 2.822 3.239 ( -3.488 2.140 3.910) 5.660 3.360 ( 1.282 -0.431 3.877) 4.106 3.551 ( 3.349 5.102 0.839) 6.160 3.758 ( -1.441 -0.020 -2.444) 2.838 3.823 ( 2.543 1.349 -2.182) 3.613 3.903 ( -4.037 -2.403 5.464) 7.206 4.161 ( 1.826 3.332 -1.984) 4.286 4.489 ( 6.621 7.128 -0.194) 9.730 4.645 ( 0.562 0.660 -1.227) 1.502 5.140 ( -0.328 -8.705 2.820) 9.156 5.230 ( -5.343 -12.369 0.808) 13.498 11.523 ( -0.655 -0.978 -0.044) 1.178 11.563 ( -1.497 -1.703 0.423) 2.306 11.791 ( -0.228 -0.952 1.831) 2.076 11.955 ( -1.251 0.695 -1.060) 1.780 13.006 ( 1.914 6.477 -0.602) 6.781 13.250 ( -2.892 4.892 0.664) 5.722 13.678 ( -2.874 1.930 0.634) 3.520 13.824 ( -1.299 2.678 -0.913) 3.113 14.090 ( 7.485 -4.868 1.526) 9.058 14.220 ( -1.741 -9.122 0.925) 9.332 17.914 ( 1.931 1.271 1.598) 2.810 18.040 ( 0.840 0.348 -1.959) 2.159 18.192 ( 1.012 -2.812 1.116) 3.191 18.314 ( 0.602 -3.813 -0.996) 3.987 18.746 ( -0.956 2.196 1.380) 2.764 18.866 ( -1.499 4.415 -1.185) 4.811 29.191 ( 0.249 0.798 -0.122) 0.845 29.197 ( -0.154 0.612 -0.153) 0.650 32.286 ( 0.378 0.306 0.442) 0.657 32.362 ( -0.581 -1.810 -3.817) 4.264 32.874 ( -2.011 8.548 4.874) 10.043 33.047 ( -0.449 9.935 -5.458) 11.345 34.000 ( -0.677 -5.465 4.758) 7.278 34.153 ( 3.448 -9.391 -2.291) 10.263 ======================= Grid point 299 (57/84) ======================= q-point: (-0.09 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -1.176 2.037 28.240) 28.338 1.424 ( -7.313 12.667 17.979) 23.177 1.815 ( -4.594 7.957 -11.617) 14.811 1.833 ( -1.194 2.068 18.182) 18.338 1.945 ( -10.669 18.479 10.027) 23.576 2.406 ( -10.162 17.601 -0.827) 20.341 2.778 ( 3.343 -5.790 -23.023) 23.974 2.795 ( -9.918 17.179 36.757) 41.768 3.113 ( -2.468 4.274 -13.444) 14.322 3.601 ( 0.507 -0.878 0.800) 1.291 3.686 ( -0.298 0.516 -2.537) 2.606 3.725 ( 0.376 -0.652 -4.423) 4.487 3.856 ( -1.503 2.603 -2.344) 3.812 3.968 ( -2.715 4.702 -13.619) 14.661 4.423 ( 7.008 -12.138 1.471) 14.093 4.629 ( 3.910 -6.773 -7.736) 11.001 6.204 ( 5.381 -9.320 0.980) 10.806 6.262 ( 5.975 -10.349 -1.608) 12.058 11.937 ( 2.296 -3.977 2.279) 5.127 11.964 ( 4.033 -6.985 2.022) 8.315 12.058 ( 0.297 -0.515 2.099) 2.181 12.098 ( 0.675 -1.169 -0.619) 1.484 12.711 ( 1.631 -2.824 4.013) 5.171 12.955 ( 2.238 -3.877 4.958) 6.680 13.827 ( 0.167 -0.290 -0.263) 0.426 13.837 ( 0.345 -0.597 -0.679) 0.968 14.050 ( -4.572 7.919 8.206) 12.287 14.244 ( -0.703 1.218 -10.286) 10.382 17.847 ( 1.136 -1.968 -2.151) 3.129 17.928 ( 3.104 -5.376 -1.598) 6.410 18.299 ( 0.006 -0.010 -0.615) 0.615 18.367 ( -0.968 1.677 -0.975) 2.167 18.541 ( -2.282 3.952 0.194) 4.567 18.647 ( -4.303 7.453 -2.796) 9.048 29.104 ( -0.407 0.704 0.337) 0.881 29.123 ( -0.207 0.358 -0.292) 0.507 32.252 ( -0.452 0.783 2.262) 2.436 32.286 ( -2.142 3.709 0.070) 4.284 32.392 ( -3.476 6.020 -0.739) 6.991 32.416 ( -3.847 6.664 -0.684) 7.725 34.497 ( 3.980 -6.893 1.185) 8.048 34.531 ( 3.172 -5.494 -0.512) 6.365 ======================= Grid point 303 (58/84) ======================= q-point: ( 0.27 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 6.912 11.973 -17.577) 22.362 2.059 ( 0.361 0.626 28.338) 28.347 2.237 ( -0.669 -1.159 -15.431) 15.489 2.248 ( -1.119 -1.938 -9.032) 9.305 2.594 ( 1.311 2.270 -10.702) 11.018 2.765 ( -4.311 -7.467 0.645) 8.646 3.139 ( 1.808 3.131 2.577) 4.440 3.261 ( -0.978 -1.694 3.069) 3.639 3.385 ( 1.562 2.705 4.101) 5.155 3.534 ( 4.497 7.789 2.357) 9.298 3.776 ( -0.011 -0.019 -3.467) 3.467 3.789 ( -0.038 -0.066 -0.891) 0.894 3.942 ( -3.052 -5.286 4.085) 7.345 4.155 ( 4.945 8.566 -2.212) 10.135 4.475 ( 4.664 8.078 -1.537) 9.453 4.627 ( 1.380 2.391 -0.546) 2.814 5.104 ( -6.306 -10.922 1.961) 12.763 5.209 ( -7.720 -13.371 1.394) 15.502 11.524 ( -0.747 -1.294 0.142) 1.500 11.567 ( -1.638 -2.838 0.735) 3.358 11.790 ( -0.502 -0.869 1.772) 2.037 11.972 ( -0.189 -0.327 -1.374) 1.425 13.025 ( 4.857 8.412 -0.402) 9.722 13.302 ( 0.435 0.753 0.313) 0.924 13.786 ( 1.251 2.167 0.118) 2.505 13.803 ( 0.983 1.702 1.456) 2.446 13.975 ( -0.752 -1.303 -0.597) 1.619 14.180 ( -5.522 -9.564 1.133) 11.101 17.902 ( 1.805 3.126 1.638) 3.963 18.032 ( 0.219 0.380 -1.675) 1.731 18.171 ( -0.650 -1.126 0.964) 1.618 18.286 ( -1.748 -3.028 -1.146) 3.679 18.768 ( 0.589 1.021 1.660) 2.036 18.904 ( 1.541 2.669 -1.196) 3.306 29.193 ( 0.484 0.839 -0.119) 0.976 29.202 ( 0.289 0.501 -0.206) 0.614 32.284 ( 0.346 0.599 0.357) 0.778 32.358 ( -1.264 -2.190 -3.962) 4.700 32.946 ( 3.791 6.566 5.230) 9.211 33.109 ( 5.894 10.209 -5.013) 12.810 34.005 ( -3.018 -5.228 1.603) 6.246 34.031 ( -4.604 -7.975 0.251) 9.212 ======================= Grid point 304 (59/84) ======================= q-point: ( 0.36 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( -4.851 8.402 -8.971) 13.214 2.090 ( 0.264 -0.457 19.480) 19.488 2.133 ( -1.408 2.438 -15.918) 16.165 2.255 ( 3.354 -5.810 -13.001) 14.630 2.643 ( 0.598 -1.036 -0.091) 1.200 2.653 ( 2.137 -3.702 -5.676) 7.105 3.171 ( -1.514 2.622 1.329) 3.306 3.240 ( 1.224 -2.120 2.792) 3.713 3.425 ( -2.635 4.564 3.436) 6.291 3.630 ( -1.157 2.004 -4.677) 5.218 3.768 ( -0.731 1.266 0.317) 1.495 3.819 ( 1.189 -2.060 7.179) 7.562 3.842 ( 1.192 -2.065 4.562) 5.148 4.278 ( -3.203 5.548 -6.615) 9.208 4.582 ( -1.308 2.266 -2.618) 3.701 4.640 ( 0.524 -0.908 -0.566) 1.191 5.007 ( 3.397 -5.883 2.379) 7.198 5.012 ( 2.818 -4.881 3.522) 6.646 11.515 ( -0.078 0.135 0.300) 0.338 11.534 ( 0.604 -1.047 0.496) 1.306 11.781 ( 0.092 -0.159 1.836) 1.845 11.968 ( -0.238 0.411 -1.742) 1.805 13.145 ( -3.531 6.117 -0.532) 7.083 13.278 ( 1.117 -1.935 0.231) 2.247 13.782 ( -4.556 7.892 1.246) 9.197 13.887 ( -1.666 2.885 -1.295) 3.575 13.976 ( 3.735 -6.470 1.680) 7.657 14.027 ( 4.509 -7.810 0.440) 9.029 17.950 ( -1.165 2.018 1.455) 2.747 18.017 ( 1.238 -2.145 0.077) 2.478 18.177 ( -0.623 1.079 -0.271) 1.275 18.241 ( 1.732 -2.999 -0.875) 3.572 18.779 ( -0.502 0.869 1.448) 1.762 18.931 ( -0.981 1.699 -0.963) 2.185 29.203 ( -0.189 0.327 -0.184) 0.420 29.206 ( -0.133 0.230 -0.176) 0.318 32.296 ( -0.400 0.692 -1.021) 1.297 32.327 ( 0.780 -1.351 -2.832) 3.233 33.019 ( -2.564 4.441 6.082) 7.955 33.235 ( -3.768 6.527 -6.663) 10.059 33.909 ( 1.208 -2.092 2.682) 3.609 33.966 ( 4.261 -7.381 0.044) 8.523 ======================= Grid point 310 (60/84) ======================= q-point: (-0.18 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 3.575 3.415 25.424) 25.900 1.706 ( -12.852 0.885 19.768) 23.596 1.885 ( -2.448 5.543 8.070) 10.092 2.028 ( -11.377 5.402 -7.585) 14.702 2.389 ( -8.536 19.507 -3.251) 21.539 2.622 ( -1.458 -1.589 -11.871) 12.065 2.814 ( -8.660 12.498 -8.167) 17.259 3.072 ( -6.041 2.862 10.502) 12.449 3.293 ( -8.841 15.984 4.111) 18.723 3.572 ( 0.165 -3.256 2.135) 3.897 3.686 ( 1.438 1.704 -1.782) 2.854 3.728 ( -1.421 -0.144 -2.291) 2.699 3.884 ( 0.846 -0.715 -3.157) 3.346 4.068 ( -0.935 5.007 -7.213) 8.830 4.191 ( 3.718 -7.820 1.685) 8.822 4.498 ( 3.662 -4.732 -8.611) 10.486 5.967 ( 9.638 -10.884 0.495) 14.547 6.006 ( 9.164 -11.931 -0.383) 15.049 11.807 ( 5.114 -6.320 1.887) 8.346 11.837 ( 4.121 -4.692 2.090) 6.586 12.020 ( 3.146 -1.025 1.671) 3.707 12.051 ( 1.927 -2.792 -0.378) 3.413 12.719 ( -4.045 -0.271 -0.803) 4.133 12.922 ( 2.130 5.020 5.007) 7.404 13.797 ( 2.752 0.271 -0.121) 2.768 13.829 ( 0.638 -0.107 -0.557) 0.853 14.183 ( -2.162 5.247 9.348) 10.936 14.256 ( -4.295 -6.880 -6.338) 10.294 17.846 ( 0.352 0.132 -2.150) 2.183 17.860 ( -1.085 -0.050 -2.960) 3.153 18.307 ( -1.194 -0.828 0.280) 1.479 18.391 ( -0.339 0.512 -1.749) 1.853 18.610 ( -1.661 2.893 0.831) 3.438 18.755 ( -0.829 4.889 -2.804) 5.696 29.125 ( -0.939 0.944 0.002) 1.331 29.135 ( -0.539 0.758 -0.022) 0.931 32.261 ( -0.272 -0.096 3.404) 3.416 32.373 ( -2.557 3.717 -1.118) 4.647 32.501 ( -2.421 5.160 -0.013) 5.700 32.575 ( -6.285 6.071 -1.571) 8.878 34.341 ( 5.869 -5.207 2.595) 8.264 34.432 ( 1.733 -5.301 -2.062) 5.946 ======================= Grid point 322 (61/84) ======================= q-point: (-0.27 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( -0.148 6.239 11.041) 12.683 1.838 ( -6.583 -5.379 17.979) 19.887 2.029 ( -5.513 2.197 -6.262) 8.628 2.275 ( -10.205 2.525 -6.915) 12.583 2.515 ( 1.623 9.014 -5.257) 10.560 2.757 ( -4.072 6.972 -5.834) 9.961 3.074 ( -6.887 7.612 -0.137) 10.266 3.181 ( -5.707 1.622 0.008) 5.933 3.454 ( 2.817 -0.118 3.594) 4.568 3.637 ( -0.061 2.590 -1.604) 3.047 3.659 ( -0.065 0.811 -5.876) 5.933 3.763 ( 1.158 -0.489 -3.468) 3.688 3.880 ( -8.526 5.661 6.560) 12.157 4.042 ( 0.641 2.109 8.288) 8.576 4.241 ( -3.024 3.097 -6.205) 7.565 4.420 ( -0.830 -3.005 -6.016) 6.776 5.650 ( 12.140 -11.681 2.637) 17.053 5.719 ( 9.187 -12.189 -0.880) 15.289 11.666 ( 4.301 -4.357 0.564) 6.148 11.711 ( 5.157 -3.023 1.004) 6.062 11.944 ( 3.327 -1.432 1.054) 3.772 11.983 ( 2.629 -2.402 -0.500) 3.596 12.820 ( -5.544 1.871 -1.210) 5.975 12.973 ( -0.165 7.302 3.544) 8.118 13.744 ( 2.836 -0.411 0.053) 2.867 13.805 ( 2.511 0.604 -0.310) 2.601 14.230 ( -2.007 -2.100 4.110) 5.033 14.267 ( -3.312 -4.545 0.165) 5.626 17.861 ( -1.962 1.397 0.451) 2.450 17.924 ( -3.490 1.756 -4.418) 5.897 18.315 ( -1.011 -1.688 1.451) 2.444 18.388 ( -0.117 -1.804 -2.073) 2.751 18.663 ( -0.524 3.684 1.273) 3.932 18.787 ( 1.641 3.292 -2.608) 4.509 29.151 ( -0.804 0.881 0.047) 1.194 29.156 ( -0.846 0.850 -0.009) 1.199 32.263 ( -0.385 -0.378 3.010) 3.058 32.423 ( 0.054 1.160 -3.418) 3.610 32.598 ( -2.403 5.609 2.276) 6.513 32.749 ( -5.406 6.846 -3.195) 9.290 34.199 ( 4.558 -4.092 4.605) 7.663 34.358 ( 0.266 -5.676 -3.148) 6.496 ======================= Grid point 323 (62/84) ======================= q-point: (-0.18 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -2.911 5.041 14.660) 15.774 1.714 ( -0.326 0.565 19.939) 19.949 1.996 ( -2.217 3.840 -5.001) 6.684 2.180 ( -5.496 9.520 -9.027) 14.224 2.585 ( -0.770 1.333 -4.422) 4.682 2.759 ( -6.876 11.909 -4.470) 14.460 3.064 ( -6.081 10.533 -2.639) 12.445 3.111 ( -1.317 2.280 4.142) 4.909 3.491 ( 2.035 -3.524 1.140) 4.226 3.600 ( -5.560 9.630 -6.472) 12.866 3.706 ( 0.142 -0.246 -2.644) 2.659 3.773 ( -0.390 0.676 0.165) 0.798 3.837 ( -1.637 2.836 3.111) 4.517 4.068 ( 0.333 -0.577 8.963) 8.988 4.210 ( -3.394 5.878 -7.416) 10.053 4.404 ( 2.363 -4.093 -5.913) 7.569 5.712 ( 8.187 -14.180 -0.700) 16.388 5.723 ( 8.561 -14.828 2.133) 17.254 11.684 ( 3.063 -5.306 0.689) 6.165 11.740 ( 2.674 -4.631 1.335) 5.512 11.980 ( 1.971 -3.413 -1.591) 4.251 11.984 ( 1.568 -2.716 2.094) 3.771 12.776 ( -3.028 5.244 -2.942) 6.732 13.020 ( -2.736 4.739 5.899) 8.046 13.805 ( 0.549 -0.951 0.290) 1.136 13.817 ( 0.102 -0.177 -0.668) 0.699 14.137 ( 2.401 -4.158 -4.579) 6.635 14.245 ( -0.327 0.566 8.758) 8.782 17.852 ( -0.711 1.231 0.926) 1.696 17.897 ( -1.690 2.927 -4.846) 5.908 18.293 ( 0.350 -0.606 0.917) 1.153 18.376 ( 1.059 -1.834 -2.739) 3.462 18.684 ( -2.258 3.911 1.436) 4.739 18.822 ( -0.981 1.699 -2.545) 3.213 29.149 ( -0.706 1.222 -0.159) 1.420 29.153 ( -0.576 0.998 0.211) 1.172 32.258 ( 0.087 -0.151 3.185) 3.190 32.431 ( -0.685 1.187 -3.577) 3.831 32.612 ( -3.447 5.970 1.151) 6.989 32.733 ( -5.276 9.138 -1.447) 10.650 34.230 ( 3.311 -5.735 2.868) 7.216 34.315 ( 3.334 -5.774 -1.806) 6.908 ======================= Grid point 334 (63/84) ======================= q-point: (-0.36 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -1.966 5.537 -1.435) 6.048 1.886 ( -4.812 -3.788 2.978) 6.809 2.051 ( 0.945 -3.507 -6.983) 7.871 2.450 ( -7.343 2.759 0.341) 7.852 2.610 ( 0.284 7.175 1.497) 7.335 2.830 ( -0.529 2.501 -8.079) 8.474 3.171 ( 0.262 -1.155 -0.157) 1.195 3.264 ( -0.595 0.386 -1.158) 1.358 3.390 ( 1.337 -0.876 4.340) 4.625 3.578 ( 1.464 4.069 2.246) 4.873 3.721 ( -2.255 1.203 -11.285) 11.570 3.792 ( -1.639 3.137 -4.135) 5.443 3.966 ( 1.043 -0.103 7.307) 7.382 4.187 ( 0.407 0.761 -0.971) 1.299 4.318 ( -9.681 8.867 5.563) 14.258 4.502 ( -7.028 0.334 -4.116) 8.152 5.340 ( 8.720 -10.163 5.204) 14.367 5.437 ( 8.066 -11.778 -0.894) 14.303 11.574 ( 2.400 -1.623 -0.524) 2.944 11.606 ( 3.978 -1.006 -0.210) 4.108 11.886 ( 2.025 -0.341 1.556) 2.576 11.919 ( 1.941 -1.565 -1.141) 2.742 12.930 ( -3.796 2.328 -0.736) 4.513 13.053 ( 0.102 6.961 2.256) 7.318 13.700 ( 1.322 -0.283 -0.000) 1.352 13.754 ( 3.512 0.425 0.007) 3.538 14.240 ( -3.168 -4.413 2.111) 5.828 14.268 ( -1.806 -4.011 1.828) 4.764 17.926 ( -2.767 1.819 1.323) 3.566 17.999 ( -2.724 1.257 -3.635) 4.713 18.309 ( -1.005 -2.476 1.915) 3.287 18.361 ( -0.173 -3.787 -1.712) 4.160 18.705 ( 0.398 4.348 0.940) 4.466 18.777 ( 2.790 2.833 -1.988) 4.445 29.171 ( -0.456 0.632 0.161) 0.796 29.177 ( -0.519 0.571 -0.046) 0.773 32.271 ( -0.777 -0.075 1.567) 1.751 32.406 ( 1.384 -0.824 -3.874) 4.196 32.688 ( -0.616 5.939 3.625) 6.985 32.891 ( -1.960 7.227 -4.793) 8.890 34.101 ( 1.708 -3.968 6.316) 7.652 34.308 ( -1.366 -5.972 -3.670) 7.142 ======================= Grid point 335 (64/84) ======================= q-point: (-0.27 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 0.693 9.762 3.288) 10.324 1.747 ( -5.690 -3.329 12.178) 13.848 2.030 ( -0.150 -1.327 -12.800) 12.870 2.371 ( -6.134 6.398 -4.521) 9.950 2.650 ( -2.166 4.258 5.330) 7.157 2.863 ( 1.113 1.340 -4.667) 4.982 3.163 ( -0.848 1.906 0.307) 2.108 3.216 ( -3.522 0.990 -0.828) 3.751 3.436 ( 2.383 -0.644 2.512) 3.522 3.658 ( 4.149 -0.042 0.871) 4.240 3.711 ( -1.639 4.617 -12.546) 13.469 3.766 ( -4.873 3.089 -5.254) 7.803 3.962 ( -1.334 1.238 4.975) 5.297 4.212 ( -4.203 10.049 6.809) 12.846 4.264 ( -2.353 0.685 -1.130) 2.699 4.396 ( -4.722 1.509 -2.824) 5.705 5.389 ( 10.472 -13.535 2.359) 17.275 5.432 ( 7.277 -15.288 1.142) 16.970 11.597 ( 2.205 -2.338 -0.506) 3.253 11.653 ( 2.909 -2.533 0.184) 3.862 11.912 ( 2.199 -1.421 -0.662) 2.701 11.932 ( 1.366 -2.526 0.687) 2.953 12.905 ( -4.092 6.117 -2.535) 7.784 13.117 ( -1.491 6.496 4.981) 8.320 13.756 ( 3.807 1.206 -0.039) 3.994 13.813 ( 1.636 0.422 -0.180) 1.699 14.089 ( -3.655 -7.245 -1.991) 8.355 14.222 ( 0.576 -3.739 5.907) 7.015 17.900 ( -2.317 2.447 1.757) 3.800 17.966 ( -2.655 2.423 -4.303) 5.607 18.274 ( 0.227 -2.314 1.770) 2.923 18.326 ( 1.009 -3.772 -2.613) 4.698 18.757 ( -0.727 4.718 1.777) 5.094 18.836 ( 0.926 1.572 -2.413) 3.025 29.171 ( -0.471 0.961 0.015) 1.070 29.174 ( -0.600 0.825 0.149) 1.031 32.260 ( -0.457 0.179 1.771) 1.838 32.419 ( 1.312 -1.536 -4.456) 4.893 32.742 ( -2.444 8.079 3.177) 9.019 32.928 ( -4.651 10.371 -2.890) 11.728 34.105 ( 4.272 -5.018 3.516) 7.469 34.209 ( -0.015 -8.656 -1.730) 8.827 ======================= Grid point 344 (65/84) ======================= q-point: (-0.45 0.55 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 1.025 1.775 -5.646) 6.006 1.926 ( -0.768 -1.329 -21.664) 21.719 1.999 ( -2.129 -3.688 14.343) 14.962 2.571 ( -0.257 -0.445 5.083) 5.108 2.603 ( 2.012 3.484 -0.488) 4.053 2.855 ( 0.515 0.892 -8.755) 8.815 3.133 ( 0.057 0.098 0.129) 0.172 3.252 ( 0.551 0.954 -0.603) 1.256 3.392 ( -1.242 -2.152 2.327) 3.404 3.606 ( 1.263 2.188 2.216) 3.361 3.757 ( 0.688 1.191 -13.337) 13.408 3.831 ( 2.222 3.848 -2.603) 5.150 3.947 ( 1.202 2.082 10.393) 10.667 4.152 ( -0.879 -1.522 -2.818) 3.321 4.530 ( -0.814 -1.409 -1.468) 2.192 4.559 ( 0.609 1.054 3.871) 4.058 5.203 ( -2.800 -4.849 5.606) 7.923 5.266 ( -3.128 -5.418 -0.137) 6.258 11.547 ( 0.277 0.480 -0.919) 1.073 11.561 ( 0.640 1.108 -0.685) 1.451 11.867 ( 0.612 1.061 2.356) 2.656 11.892 ( -0.279 -0.483 -1.929) 2.008 12.980 ( 0.233 0.403 -0.809) 0.934 13.090 ( 3.149 5.455 2.123) 6.647 13.698 ( -0.125 -0.216 -1.591) 1.610 13.710 ( 1.179 2.043 1.638) 2.872 14.254 ( -2.427 -4.204 2.531) 5.475 14.255 ( -2.628 -4.552 1.121) 5.374 17.967 ( 0.154 0.267 1.579) 1.609 18.031 ( -0.056 -0.097 -3.036) 3.038 18.311 ( -1.437 -2.490 2.053) 3.533 18.332 ( -2.222 -3.848 -1.743) 4.773 18.731 ( 2.224 3.853 0.987) 4.557 18.758 ( 1.941 3.362 -1.904) 4.324 29.178 ( 0.134 0.233 0.144) 0.305 29.184 ( 0.115 0.199 0.000) 0.230 32.281 ( -0.155 -0.268 0.623) 0.695 32.384 ( -0.212 -0.367 -3.493) 3.519 32.726 ( 2.688 4.656 4.032) 6.720 32.948 ( 3.185 5.516 -5.554) 8.451 34.064 ( -1.762 -3.052 7.054) 7.885 34.288 ( -3.158 -5.470 -3.849) 7.396 ======================= Grid point 346 (66/84) ======================= q-point: (-0.36 0.55 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 2.798 6.824 0.599) 7.400 1.853 ( -7.019 0.524 -1.604) 7.219 1.974 ( 3.107 -4.014 -7.458) 9.022 2.527 ( -5.129 4.118 1.666) 6.785 2.674 ( 3.036 -0.127 2.157) 3.726 2.845 ( -1.003 -1.825 -4.591) 5.041 3.154 ( 1.716 0.707 -1.357) 2.299 3.264 ( -1.775 0.572 -0.825) 2.039 3.367 ( 2.511 -2.258 3.429) 4.813 3.630 ( 0.355 0.353 -1.272) 1.367 3.809 ( -0.204 7.648 -12.302) 14.487 3.885 ( -1.337 4.997 -1.839) 5.490 3.990 ( -1.058 3.014 5.595) 6.442 4.140 ( 3.799 -4.008 -1.120) 5.635 4.475 ( -5.443 4.145 0.104) 6.843 4.544 ( -6.056 4.716 2.677) 8.129 5.122 ( 2.918 -10.593 4.511) 11.878 5.172 ( 3.886 -13.459 1.748) 14.117 11.561 ( 0.665 0.150 -1.173) 1.356 11.591 ( 1.999 -0.494 -0.674) 2.167 11.879 ( 0.549 -0.357 1.430) 1.573 11.892 ( 0.822 -1.002 -1.408) 1.914 13.014 ( -0.478 5.698 -1.395) 5.886 13.189 ( 0.841 5.447 3.315) 6.432 13.720 ( 1.936 2.321 -1.098) 3.216 13.770 ( 3.331 1.347 1.184) 3.783 14.110 ( -6.321 -6.691 0.627) 9.226 14.165 ( -0.660 -7.051 2.827) 7.625 17.964 ( -1.498 1.973 1.842) 3.087 18.025 ( -1.262 1.303 -3.547) 3.984 18.248 ( -1.153 -3.265 1.749) 3.879 18.271 ( 0.063 -4.378 -1.758) 4.718 18.802 ( 0.798 4.346 1.525) 4.674 18.830 ( 1.922 2.268 -1.970) 3.566 29.184 ( -0.040 0.599 0.125) 0.613 29.188 ( -0.147 0.465 0.115) 0.501 32.276 ( -0.586 0.555 0.176) 0.826 32.377 ( 0.771 -1.903 -3.723) 4.252 32.838 ( 1.541 7.971 4.397) 9.233 33.076 ( 0.969 10.377 -4.751) 11.454 34.000 ( 0.539 -5.532 4.964) 7.452 34.146 ( -3.475 -9.378 -2.266) 10.255 ======================= Grid point 347 (67/84) ======================= q-point: (-0.27 0.55 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -0.450 0.780 12.642) 12.674 1.724 ( -4.444 7.697 -6.207) 10.840 1.984 ( 1.927 -3.337 -12.006) 12.609 2.502 ( -3.504 6.068 -2.130) 7.324 2.698 ( -0.149 0.258 3.165) 3.179 2.817 ( 2.372 -4.109 -0.426) 4.763 3.201 ( -0.867 1.501 -2.567) 3.097 3.217 ( -0.361 0.625 0.946) 1.190 3.393 ( 2.375 -4.114 3.289) 5.778 3.634 ( 0.620 -1.074 -4.227) 4.405 3.868 ( -3.993 6.917 -10.487) 13.182 3.892 ( -5.231 9.061 -3.151) 10.926 3.983 ( -0.779 1.349 2.073) 2.593 4.166 ( 2.621 -4.539 0.379) 5.255 4.452 ( -2.343 4.058 -1.225) 4.843 4.492 ( -6.407 11.098 5.997) 14.149 5.093 ( 8.418 -14.580 0.195) 16.837 5.137 ( 7.303 -12.649 5.692) 15.676 11.569 ( 0.283 -0.490 -1.214) 1.340 11.608 ( 1.046 -1.812 -0.734) 2.218 11.885 ( 0.948 -1.642 2.871) 3.441 11.891 ( 0.447 -0.774 -2.911) 3.045 13.047 ( -4.045 7.005 -1.890) 8.307 13.221 ( -1.770 3.067 3.899) 5.267 13.772 ( -0.357 0.619 0.640) 0.959 13.842 ( -0.976 1.690 -0.043) 1.952 13.964 ( 2.335 -4.045 -0.431) 4.690 14.115 ( 3.537 -6.126 3.416) 7.855 17.961 ( -1.896 3.284 1.916) 4.249 18.019 ( -1.376 2.383 -3.820) 4.707 18.220 ( 1.597 -2.766 2.317) 3.946 18.249 ( 2.040 -3.533 -2.356) 4.711 18.836 ( -1.586 2.747 2.246) 3.886 18.858 ( -0.398 0.690 -2.512) 2.635 29.187 ( -0.326 0.565 0.015) 0.652 29.188 ( -0.315 0.546 0.258) 0.681 32.273 ( -0.628 1.087 0.029) 1.255 32.374 ( 1.453 -2.516 -3.829) 4.807 32.901 ( -3.803 6.587 4.615) 8.897 33.147 ( -5.815 10.071 -4.165) 12.353 34.000 ( 3.132 -5.425 1.787) 6.514 34.026 ( 4.451 -7.710 0.363) 8.910 ======================= Grid point 358 (68/84) ======================= q-point: (-0.36 0.64 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 3.021 5.232 10.445) 12.067 1.868 ( -1.022 -1.770 -2.869) 3.522 1.900 ( -0.586 -1.016 -14.767) 14.814 2.600 ( 1.451 2.514 0.202) 2.909 2.661 ( -0.022 -0.037 -1.103) 1.104 2.770 ( -2.338 -4.049 -0.098) 4.677 3.203 ( 2.122 3.676 0.108) 4.246 3.279 ( -0.626 -1.084 -1.015) 1.611 3.300 ( -1.394 -2.414 5.417) 6.092 3.623 ( -0.245 -0.425 -7.758) 7.773 3.960 ( 1.668 2.890 1.404) 3.620 3.971 ( 3.331 5.770 -11.463) 13.259 4.046 ( -1.609 -2.787 -1.703) 3.641 4.091 ( 1.691 2.928 3.647) 4.974 4.532 ( 1.683 2.916 -1.152) 3.558 4.620 ( 0.327 0.567 1.716) 1.837 4.921 ( -4.039 -6.996 3.928) 8.983 4.958 ( -3.462 -5.996 6.280) 9.347 11.570 ( 0.265 0.459 -1.450) 1.544 11.584 ( -0.155 -0.269 -1.160) 1.201 11.867 ( -0.298 -0.515 3.108) 3.165 11.884 ( -0.009 -0.016 -3.066) 3.066 13.139 ( 3.218 5.573 -0.642) 6.467 13.240 ( -0.419 -0.725 1.880) 2.058 13.810 ( 3.499 6.061 -0.313) 7.005 13.812 ( 1.657 2.870 2.049) 3.896 13.974 ( -4.442 -7.693 2.662) 9.274 14.009 ( -3.222 -5.581 -0.314) 6.452 18.008 ( 1.209 2.094 1.079) 2.648 18.044 ( 0.095 0.165 -2.555) 2.562 18.188 ( -1.090 -1.888 1.614) 2.712 18.201 ( -1.278 -2.213 -1.506) 2.966 18.865 ( 0.892 1.546 2.365) 2.963 18.865 ( 0.581 1.006 -2.499) 2.755 29.193 ( 0.155 0.269 0.135) 0.339 29.194 ( 0.088 0.152 0.181) 0.252 32.294 ( 0.635 1.101 -1.235) 1.772 32.337 ( -0.981 -1.700 -2.866) 3.474 32.975 ( 2.458 4.257 5.540) 7.407 33.271 ( 3.908 6.769 -5.865) 9.772 33.907 ( -1.317 -2.282 2.881) 3.904 33.960 ( -4.218 -7.306 0.130) 8.438 ======================= Grid point 399 (69/84) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 0.000 -0.000 -17.681) 17.681 1.351 ( 0.000 0.000 -17.681) 17.681 1.351 ( 0.000 0.000 17.681) 17.681 1.351 ( 0.000 0.000 17.681) 17.681 2.559 ( 0.000 0.000 -26.278) 26.278 2.559 ( 0.000 -0.000 -26.278) 26.278 2.559 ( 0.000 0.000 26.278) 26.278 2.559 ( 0.000 -0.000 26.278) 26.278 3.084 ( 0.000 -0.000 -43.206) 43.206 3.084 ( 0.000 0.000 43.206) 43.206 3.708 ( 0.000 0.000 -4.503) 4.503 3.708 ( -0.000 -0.000 -4.503) 4.503 3.708 ( -0.000 0.000 4.503) 4.503 3.708 ( 0.000 -0.000 4.503) 4.503 4.773 ( 0.000 0.000 -1.365) 1.365 4.773 ( 0.000 -0.000 1.365) 1.365 6.444 ( 0.000 0.000 -1.933) 1.933 6.444 ( 0.000 0.000 1.933) 1.933 12.071 ( 0.000 0.000 -2.347) 2.347 12.071 ( 0.000 -0.000 -2.347) 2.347 12.071 ( 0.000 0.000 2.347) 2.347 12.071 ( 0.000 -0.000 2.347) 2.347 13.158 ( 0.000 -0.000 -17.331) 17.331 13.158 ( -0.000 0.000 17.331) 17.331 13.838 ( 0.000 -0.000 -1.314) 1.314 13.838 ( 0.000 0.000 -1.314) 1.314 13.838 ( -0.000 0.000 1.314) 1.314 13.838 ( 0.000 0.000 1.314) 1.314 18.163 ( 0.000 0.000 -2.880) 2.880 18.163 ( 0.000 0.000 2.880) 2.880 18.301 ( 0.000 0.000 -1.148) 1.148 18.301 ( 0.000 -0.000 -1.148) 1.148 18.301 ( -0.000 0.000 1.148) 1.148 18.301 ( 0.000 -0.000 1.148) 1.148 29.108 ( 0.000 0.000 -0.658) 0.658 29.108 ( 0.000 -0.000 0.658) 0.658 32.219 ( 0.000 0.000 -0.585) 0.585 32.219 ( 0.000 -0.000 -0.585) 0.585 32.219 ( 0.000 0.000 0.585) 0.585 32.219 ( 0.000 -0.000 0.585) 0.585 34.688 ( 0.000 0.000 -0.956) 0.956 34.688 ( 0.000 0.000 0.956) 0.956 ======================= Grid point 401 (70/84) ======================= q-point: ( 0.09 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 187 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 2.952 11.862 -16.201) 20.295 1.405 ( 11.749 -3.374 16.201) 20.295 1.628 ( 20.697 3.906 -13.177) 24.845 1.628 ( 13.731 15.971 13.177) 24.845 2.419 ( -10.822 -0.081 -29.174) 31.117 2.419 ( -5.481 -9.332 29.174) 31.117 2.601 ( 5.620 -3.828 -25.703) 26.587 2.601 ( -0.505 6.782 25.703) 26.587 3.229 ( 9.468 6.489 -34.416) 36.280 3.229 ( 10.354 4.955 34.416) 36.280 3.701 ( -0.771 0.100 -2.861) 2.965 3.701 ( -0.299 -0.717 2.861) 2.965 3.744 ( 2.548 1.913 -2.988) 4.368 3.744 ( 2.930 1.250 2.988) 4.368 4.663 ( -8.359 -4.981 -2.935) 10.163 4.663 ( -8.493 -4.749 2.935) 10.163 6.369 ( -6.120 -3.578 -1.856) 7.329 6.369 ( -6.159 -3.512 1.856) 7.329 12.039 ( -2.024 -2.329 -1.705) 3.525 12.039 ( -3.029 -0.588 1.705) 3.525 12.085 ( -0.070 1.124 -1.510) 1.884 12.085 ( 0.938 -0.623 1.510) 1.884 12.995 ( -6.991 -9.778 -7.955) 14.414 12.995 ( -11.964 -1.166 7.955) 14.414 13.832 ( -0.467 -0.459 -0.644) 0.918 13.832 ( -0.631 -0.175 0.644) 0.918 14.008 ( 7.938 9.941 -7.785) 14.914 14.008 ( 12.578 1.904 7.785) 14.914 17.981 ( -7.326 -6.792 -2.777) 10.369 17.981 ( -9.545 -2.949 2.777) 10.369 18.310 ( 2.092 -1.718 -0.261) 2.720 18.310 ( -0.442 2.671 0.261) 2.720 18.464 ( 7.763 3.586 -0.640) 8.576 18.464 ( 6.988 4.930 0.640) 8.576 29.109 ( 0.171 -0.010 -0.591) 0.616 29.109 ( 0.077 0.153 0.591) 0.616 32.243 ( 2.059 0.805 -0.185) 2.219 32.243 ( 1.727 1.381 0.185) 2.219 32.292 ( 5.601 2.717 -0.450) 6.242 32.292 ( 5.154 3.492 0.450) 6.242 34.620 ( -5.242 -2.868 -0.826) 6.032 34.620 ( -5.104 -3.106 0.826) 6.032 ======================= Grid point 403 (71/84) ======================= q-point: ( 0.18 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 187 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 6.861 10.613 -12.366) 17.681 1.631 ( 12.621 0.635 12.366) 17.681 2.003 ( 7.667 10.327 -7.746) 15.014 2.003 ( 12.776 1.476 7.746) 15.014 2.277 ( -0.807 0.212 -20.002) 20.020 2.277 ( -0.220 -0.805 20.002) 20.020 2.707 ( 8.601 1.404 -21.033) 22.768 2.707 ( 5.517 6.747 21.033) 22.768 3.472 ( 8.804 6.312 -21.311) 23.906 3.472 ( 9.868 4.468 21.311) 23.906 3.690 ( -0.685 0.726 -4.675) 4.780 3.690 ( 0.286 -0.957 4.675) 4.780 3.817 ( 2.643 2.703 -4.856) 6.154 3.817 ( 3.662 0.938 4.856) 6.154 4.438 ( -9.127 -5.328 -6.614) 12.467 4.438 ( -9.177 -5.240 6.614) 12.467 6.167 ( -10.424 -6.299 -1.380) 12.257 6.167 ( -10.667 -5.878 1.380) 12.257 11.942 ( -5.890 -2.947 -1.545) 6.765 11.942 ( -5.497 -3.628 1.545) 6.765 12.070 ( -2.109 -0.812 -1.773) 2.873 12.070 ( -1.758 -1.421 1.773) 2.873 12.839 ( 1.552 -9.380 -0.936) 9.553 12.839 ( -7.347 6.034 0.936) 9.553 13.813 ( -0.754 -1.123 -0.662) 1.506 13.813 ( -1.350 -0.091 0.662) 1.506 14.210 ( 2.201 10.382 -10.107) 14.656 14.210 ( 10.092 -3.285 10.107) 14.656 17.843 ( -2.004 -3.206 -1.184) 3.962 17.843 ( -3.778 -0.133 1.184) 3.962 18.336 ( 2.112 -0.802 -0.989) 2.467 18.336 ( 0.362 2.230 0.989) 2.467 18.599 ( 5.216 0.334 -1.718) 5.502 18.599 ( 2.897 4.350 1.718) 5.502 29.118 ( 0.786 0.187 -0.302) 0.862 29.118 ( 0.555 0.587 0.302) 0.862 32.297 ( 2.268 1.489 -1.510) 3.105 32.297 ( 2.424 1.220 1.510) 3.105 32.434 ( 6.309 3.175 -1.690) 7.262 32.434 ( 5.904 3.876 1.690) 7.262 34.481 ( -6.034 -3.197 -2.128) 7.153 34.481 ( -5.785 -3.627 2.128) 7.153 ======================= Grid point 405 (72/84) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 187 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( -4.723 2.446 -23.946) 24.530 1.725 ( -0.243 -5.313 23.946) 24.530 2.168 ( 8.158 6.166 -6.303) 12.013 2.168 ( 9.419 3.982 6.303) 12.013 2.387 ( 9.172 -3.824 -16.915) 19.618 2.387 ( 1.275 9.855 16.915) 19.618 2.945 ( 11.900 6.825 -9.207) 16.522 2.945 ( 11.861 6.893 9.207) 16.522 3.593 ( -0.406 1.423 -5.110) 5.320 3.593 ( 1.029 -1.063 5.110) 5.320 3.676 ( -1.586 -1.925 -4.978) 5.568 3.676 ( -2.460 -0.411 4.978) 5.568 3.936 ( 8.408 3.813 -9.331) 13.127 3.936 ( 7.506 5.375 9.331) 13.127 4.287 ( -3.323 -1.048 -10.428) 10.995 4.287 ( -2.570 -2.354 10.428) 10.995 5.889 ( -12.516 -7.377 -1.690) 14.627 5.889 ( -12.647 -7.151 1.690) 14.627 11.785 ( -6.621 -4.761 -0.567) 8.174 11.785 ( -7.433 -3.353 0.567) 8.174 12.004 ( -3.607 -1.339 -1.963) 4.319 12.004 ( -2.963 -2.455 1.963) 4.319 12.845 ( 5.476 -3.368 -0.486) 6.447 12.845 ( -0.179 6.426 0.486) 6.447 13.782 ( -0.809 -2.309 -0.500) 2.497 13.782 ( -2.404 0.454 0.500) 2.497 14.301 ( -1.650 7.329 -7.513) 10.624 14.301 ( 5.522 -5.093 7.513) 10.624 17.838 ( 1.669 1.653 -1.280) 2.675 17.838 ( 2.266 0.619 1.280) 2.675 18.363 ( 1.072 0.173 -1.697) 2.015 18.363 ( 0.686 0.842 1.697) 2.015 18.664 ( 2.712 -0.915 -2.258) 3.646 18.664 ( 0.564 2.806 2.258) 3.646 29.139 ( 1.125 0.452 -0.079) 1.215 29.139 ( 0.954 0.748 0.079) 1.215 32.337 ( 0.991 0.209 -3.350) 3.500 32.337 ( 0.676 0.754 3.350) 3.500 32.571 ( 5.767 2.636 -3.426) 7.207 32.571 ( 5.166 3.676 3.426) 7.207 34.360 ( -4.318 -2.206 -4.455) 6.584 34.360 ( -4.069 -2.636 4.455) 6.584 ======================= Grid point 407 (73/84) ======================= q-point: ( 0.36 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 187 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( -5.465 0.162 -23.474) 24.102 1.629 ( -2.592 -4.814 23.474) 24.102 2.345 ( 6.700 -2.305 -5.357) 8.883 2.345 ( 1.354 6.955 5.357) 8.883 2.517 ( 6.611 4.378 -14.190) 16.255 2.517 ( 7.097 3.537 14.190) 16.255 3.180 ( 6.426 2.528 -2.651) 7.397 3.180 ( 5.402 4.301 2.651) 7.397 3.521 ( -3.626 -1.830 -4.413) 5.997 3.521 ( -3.398 -2.225 4.413) 5.997 3.655 ( 1.609 -1.565 -3.258) 3.956 3.655 ( -0.550 2.176 3.258) 3.956 4.091 ( 3.163 -0.093 -5.044) 5.955 4.091 ( 1.501 2.786 5.044) 5.955 4.330 ( 6.136 6.432 -11.340) 14.409 4.330 ( 8.638 2.097 11.340) 14.409 5.592 ( -12.166 -6.679 -2.983) 14.196 5.592 ( -11.867 -7.196 2.983) 14.196 11.634 ( -4.677 -4.109 -0.156) 6.228 11.634 ( -5.897 -1.996 0.156) 6.228 11.929 ( -3.229 -0.769 -1.847) 3.799 11.929 ( -2.280 -2.412 1.847) 3.799 12.929 ( 5.219 -0.227 -1.175) 5.354 12.929 ( 2.413 4.633 1.175) 5.354 13.739 ( -1.095 -2.456 -0.536) 2.742 13.739 ( -2.674 0.280 0.536) 2.742 14.322 ( -1.931 3.839 -4.234) 6.032 14.322 ( 2.359 -3.592 4.234) 6.032 17.910 ( 3.196 2.641 -2.287) 4.735 17.910 ( 3.886 1.447 2.287) 4.735 18.373 ( -0.460 0.703 -2.142) 2.301 18.373 ( 0.379 -0.750 2.142) 2.301 18.687 ( 1.137 -0.929 -1.814) 2.334 18.687 ( -0.236 1.449 1.814) 2.334 29.163 ( 0.896 0.526 -0.184) 1.056 29.163 ( 0.904 0.513 0.184) 1.056 32.338 ( -0.269 -0.680 -3.809) 3.879 32.338 ( -0.724 0.107 3.809) 3.879 32.689 ( 4.641 1.901 -4.731) 6.895 32.689 ( 3.967 3.069 4.731) 6.895 34.282 ( -2.509 -1.252 -6.088) 6.702 34.282 ( -2.339 -1.547 6.088) 6.702 ======================= Grid point 409 (74/84) ======================= q-point: ( 0.45 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 187 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( -1.850 -0.071 -16.583) 16.686 1.563 ( -0.986 -1.567 16.583) 16.686 2.387 ( 4.441 -6.430 -11.122) 13.593 2.387 ( -3.348 7.061 11.122) 13.593 2.660 ( 3.362 3.011 -7.460) 8.719 2.660 ( 4.289 1.406 7.460) 8.719 3.195 ( -0.819 -3.028 -2.220) 3.843 3.195 ( -3.032 0.805 2.220) 3.843 3.511 ( 1.977 -0.850 -6.677) 7.015 3.511 ( 0.252 2.137 6.677) 7.015 3.679 ( 2.452 -1.897 -3.786) 4.893 3.679 ( -0.417 3.072 3.786) 4.893 4.088 ( -1.045 -0.135 -6.164) 6.253 4.088 ( -0.639 -0.837 6.164) 6.253 4.530 ( 5.829 4.694 -4.310) 8.636 4.530 ( 6.980 2.701 4.310) 8.636 5.357 ( -6.650 -3.601 -2.123) 7.855 5.357 ( -6.444 -3.959 2.123) 7.855 11.547 ( -1.625 -1.632 -0.001) 2.303 11.547 ( -2.226 -0.591 0.001) 2.303 11.883 ( -1.818 0.716 -1.829) 2.676 11.883 ( -0.289 -1.932 1.829) 2.676 13.001 ( 3.707 -2.283 -0.052) 4.354 13.001 ( -0.124 4.352 0.052) 4.354 13.702 ( -1.165 -0.194 -0.814) 1.435 13.702 ( -0.751 -0.912 0.814) 1.435 14.322 ( -0.753 1.180 -1.383) 1.967 14.322 ( 0.645 -1.242 1.383) 1.967 17.979 ( 1.392 1.702 -2.220) 3.125 17.979 ( 2.169 0.354 2.220) 3.125 18.366 ( -1.073 1.076 -1.928) 2.455 18.366 ( 0.395 -1.468 1.928) 2.455 18.692 ( 0.089 0.022 -1.081) 1.085 18.692 ( 0.064 0.066 1.081) 1.085 29.178 ( 0.384 0.142 -0.150) 0.436 29.178 ( 0.315 0.261 0.150) 0.436 32.325 ( -0.204 -0.517 -2.950) 3.002 32.325 ( -0.550 0.082 2.950) 3.002 32.763 ( 2.000 0.437 -5.437) 5.809 32.763 ( 1.379 1.513 5.437) 5.809 34.244 ( -0.886 -0.372 -6.778) 6.845 34.244 ( -0.765 -0.581 6.778) 6.845 ======================= Grid point 423 (75/84) ======================= q-point: ( 0.09 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 5.431 9.407 13.905) 17.645 1.672 ( 4.133 7.159 -4.881) 9.600 1.855 ( 10.762 18.640 -12.172) 24.727 1.969 ( 7.315 12.670 4.084) 15.189 2.269 ( -1.021 -1.768 24.229) 24.315 2.355 ( -3.171 -5.493 -30.287) 30.944 2.600 ( 3.520 6.097 -18.763) 20.040 2.711 ( 2.524 4.372 25.998) 26.484 3.395 ( 5.581 9.667 23.581) 26.090 3.420 ( 5.946 10.299 -26.550) 29.092 3.681 ( -0.498 -0.863 5.084) 5.181 3.705 ( 0.298 0.516 -2.614) 2.681 3.783 ( 1.240 2.148 3.191) 4.042 3.815 ( 2.589 4.484 -3.547) 6.276 4.496 ( -5.684 -9.845 -5.560) 12.655 4.499 ( -5.753 -9.965 5.410) 12.714 6.228 ( -5.685 -9.847 -1.535) 11.474 6.233 ( -5.460 -9.457 1.433) 11.013 11.969 ( -3.471 -6.011 1.120) 7.031 11.975 ( -2.226 -3.856 -1.462) 4.686 12.081 ( -0.468 -0.810 1.082) 1.430 12.093 ( -0.449 -0.778 -1.421) 1.681 12.763 ( -5.228 -9.055 -0.728) 10.481 12.970 ( -0.404 -0.700 3.248) 3.347 13.824 ( -0.227 -0.393 -0.034) 0.455 13.824 ( -0.385 -0.666 0.630) 0.994 14.066 ( 1.853 3.210 7.963) 8.784 14.247 ( 5.946 10.298 -12.005) 16.897 17.843 ( -2.825 -4.894 -1.434) 5.830 17.894 ( -2.464 -4.267 1.670) 5.203 18.293 ( 0.232 0.402 -0.133) 0.482 18.344 ( 0.461 0.798 1.235) 1.541 18.549 ( 2.439 4.224 -0.603) 4.914 18.607 ( 3.908 6.768 1.545) 7.967 29.112 ( 0.232 0.402 -0.433) 0.635 29.116 ( 0.372 0.644 0.351) 0.822 32.280 ( 1.591 2.755 0.801) 3.281 32.288 ( 1.406 2.435 -1.401) 3.141 32.385 ( 3.422 5.926 -0.095) 6.844 32.402 ( 3.754 6.502 0.568) 7.529 34.515 ( -3.700 -6.408 1.086) 7.479 34.522 ( -3.499 -6.060 -1.320) 7.121 ======================= Grid point 425 (76/84) ======================= q-point: ( 0.18 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 1.831 3.882 14.123) 14.761 1.781 ( 8.184 2.259 6.197) 10.511 1.967 ( -3.993 0.882 -13.730) 14.326 2.148 ( 8.329 -6.171 -16.462) 19.454 2.351 ( 0.832 18.312 -5.063) 19.018 2.460 ( 6.297 10.830 3.868) 13.111 2.811 ( 9.068 7.835 -0.329) 11.988 2.831 ( 8.538 6.385 13.358) 17.092 3.530 ( 1.850 -0.570 5.732) 6.050 3.572 ( 2.607 1.074 -9.867) 10.262 3.694 ( 0.470 2.126 5.215) 5.652 3.736 ( -0.158 3.027 -0.308) 3.047 3.839 ( 4.407 3.423 -3.526) 6.601 3.917 ( 3.689 6.352 0.867) 7.397 4.313 ( -4.520 -5.866 9.312) 11.897 4.324 ( -3.770 -4.608 -9.285) 11.030 5.980 ( -9.363 -11.652 -0.668) 14.962 5.997 ( -9.083 -10.450 0.314) 13.849 11.820 ( -5.224 -6.756 0.436) 8.552 11.873 ( -4.744 -4.474 -1.639) 6.724 12.017 ( -3.494 -3.490 2.194) 5.404 12.056 ( -2.221 -1.446 -0.866) 2.788 12.695 ( 3.799 -2.727 1.816) 5.017 12.980 ( -1.953 6.746 -0.749) 7.063 13.795 ( -2.215 -0.278 0.098) 2.235 13.818 ( -0.625 0.157 0.528) 0.833 14.127 ( 5.622 -4.240 6.549) 9.616 14.381 ( 0.381 5.021 -10.235) 11.407 17.801 ( 0.950 -0.474 0.949) 1.424 17.847 ( -0.294 0.605 -0.433) 0.800 18.317 ( 2.056 -0.638 -0.720) 2.270 18.352 ( 0.411 -0.702 2.090) 2.243 18.630 ( 2.353 3.175 -1.199) 4.130 18.707 ( 0.665 4.687 2.186) 5.214 29.127 ( 0.785 0.739 -0.137) 1.087 29.135 ( 0.676 1.048 -0.000) 1.247 32.328 ( 0.745 1.121 -3.322) 3.584 32.333 ( 1.139 1.832 2.805) 3.538 32.514 ( 4.674 5.101 -1.001) 6.991 32.543 ( 4.446 6.397 1.373) 7.910 34.385 ( -3.656 -5.292 2.247) 6.814 34.397 ( -3.851 -4.913 -2.567) 6.749 ======================= Grid point 427 (77/84) ======================= q-point: ( 0.27 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -2.559 -2.728 21.354) 21.679 1.769 ( -8.430 1.561 -26.767) 28.107 2.131 ( 12.954 1.936 4.462) 13.837 2.230 ( 9.180 -4.340 -12.961) 16.465 2.541 ( -1.116 10.658 8.519) 13.690 2.605 ( 0.630 12.847 -1.482) 12.947 3.048 ( 9.961 4.345 4.747) 11.859 3.112 ( 10.004 7.867 1.005) 12.766 3.487 ( -1.250 -5.085 3.328) 6.204 3.555 ( -0.934 -5.266 1.100) 5.460 3.670 ( -3.310 1.414 -2.575) 4.425 3.715 ( -2.560 1.133 -1.309) 3.090 4.005 ( 5.956 3.042 -4.124) 7.857 4.088 ( 5.287 6.976 4.369) 9.783 4.245 ( 1.296 -0.765 9.912) 10.026 4.307 ( 3.259 3.831 -10.954) 12.054 5.678 ( -10.235 -12.411 0.458) 16.094 5.714 ( -10.378 -10.340 -1.053) 14.687 11.667 ( -4.690 -5.107 0.361) 6.943 11.727 ( -6.288 -3.419 -0.623) 7.185 11.926 ( -2.267 -3.556 2.411) 4.858 11.992 ( -3.226 -1.130 -0.928) 3.542 12.790 ( 6.720 0.848 1.678) 6.978 13.032 ( -1.476 8.875 -2.194) 9.261 13.744 ( -2.549 -0.993 0.069) 2.736 13.800 ( -2.194 0.945 0.213) 2.398 14.179 ( 6.349 -6.306 4.307) 9.931 14.385 ( -2.212 0.374 -6.363) 6.747 17.851 ( 3.613 1.321 2.152) 4.408 17.888 ( 2.496 2.512 -1.748) 3.949 18.328 ( 0.692 -2.505 1.429) 2.966 18.357 ( 1.805 -1.776 -0.397) 2.563 18.691 ( 0.307 3.719 -1.490) 4.018 18.739 ( -1.226 3.448 2.175) 4.257 29.151 ( 0.946 0.839 0.018) 1.264 29.159 ( 0.697 1.063 -0.213) 1.288 32.334 ( -0.185 -0.583 -4.157) 4.202 32.348 ( -0.372 0.049 4.027) 4.045 32.652 ( 4.213 5.969 -2.620) 7.762 32.685 ( 3.408 7.201 2.657) 8.398 34.283 ( -2.003 -4.802 3.374) 6.202 34.292 ( -2.350 -4.608 -3.631) 6.320 ======================= Grid point 429 (78/84) ======================= q-point: ( 0.36 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( -1.686 0.689 13.641) 13.762 1.653 ( -6.396 2.447 -20.402) 21.521 2.239 ( 5.067 -5.261 -10.152) 12.506 2.436 ( 8.927 3.001 3.153) 9.932 2.575 ( -0.106 4.677 13.458) 14.248 2.730 ( -1.333 7.918 -6.167) 10.125 3.157 ( 1.127 -2.773 1.576) 3.383 3.245 ( -0.369 0.849 0.701) 1.161 3.469 ( 1.345 0.040 1.306) 1.875 3.504 ( 1.439 -0.896 3.986) 4.331 3.659 ( -0.127 1.672 -4.747) 5.034 3.718 ( 0.566 3.610 1.842) 4.092 4.056 ( 1.215 -1.893 0.159) 2.255 4.131 ( -2.310 0.149 1.712) 2.879 4.395 ( 9.639 4.281 4.665) 11.532 4.486 ( 7.268 7.564 -7.103) 12.668 5.392 ( -7.242 -11.167 0.924) 13.342 5.437 ( -8.758 -9.362 -1.787) 12.944 11.563 ( -2.578 -2.340 0.562) 3.527 11.603 ( -4.446 -1.474 0.094) 4.685 11.868 ( -0.806 -2.318 2.294) 3.359 11.930 ( -2.654 -0.142 -1.265) 2.944 12.915 ( 4.833 1.952 0.748) 5.266 13.094 ( -1.789 8.118 -1.721) 8.490 13.693 ( -1.567 -1.299 0.619) 2.128 13.763 ( -2.974 1.427 -0.734) 3.379 14.226 ( 5.676 -5.302 2.024) 8.027 14.334 ( -1.491 -2.972 -3.014) 4.487 17.933 ( 3.537 1.149 2.466) 4.463 17.963 ( 2.580 2.228 -2.047) 3.976 18.307 ( 1.153 -4.076 2.079) 4.719 18.359 ( 0.851 -2.739 -1.558) 3.264 18.716 ( -1.304 3.507 0.404) 3.763 18.749 ( -1.820 3.904 0.115) 4.308 29.173 ( 0.572 0.656 -0.071) 0.873 29.178 ( 0.348 0.759 -0.189) 0.856 32.320 ( -0.208 -1.037 -3.389) 3.550 32.333 ( -0.658 -0.679 3.432) 3.560 32.771 ( 1.500 6.379 -4.242) 7.806 32.797 ( 0.505 7.306 4.142) 8.414 34.216 ( 0.156 -4.935 4.785) 6.875 34.221 ( -0.053 -4.852 -4.950) 6.931 ======================= Grid point 431 (79/84) ======================= q-point: ( 0.45 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( -1.786 3.094 10.045) 10.661 1.600 ( -2.287 3.961 -17.066) 17.668 2.255 ( 3.514 -6.086 -10.941) 13.004 2.508 ( -2.351 4.071 14.375) 15.124 2.689 ( -0.667 1.154 4.637) 4.825 2.691 ( 0.184 -0.317 -6.849) 6.859 3.138 ( 0.990 -1.714 -0.573) 2.061 3.221 ( -1.168 2.023 2.674) 3.550 3.484 ( 0.716 -1.241 -6.495) 6.651 3.525 ( 0.669 -1.158 9.223) 9.319 3.671 ( -0.751 1.301 -3.967) 4.242 3.763 ( -2.552 4.420 2.775) 5.809 4.059 ( 0.947 -1.640 6.947) 7.200 4.094 ( -0.348 0.603 -4.989) 5.037 4.532 ( 0.896 -1.553 -0.877) 1.996 4.612 ( -1.030 1.783 -1.105) 2.337 5.263 ( 2.539 -4.398 -0.954) 5.167 5.275 ( 2.556 -4.428 -0.533) 5.140 11.529 ( 0.006 -0.010 0.767) 0.767 11.553 ( -0.488 0.846 0.174) 0.992 11.849 ( 0.649 -1.125 2.378) 2.710 11.904 ( -0.680 1.178 -1.516) 2.037 12.973 ( -0.167 0.289 -0.018) 0.334 13.121 ( -3.684 6.381 -0.984) 7.433 13.671 ( 0.304 -0.527 1.191) 1.338 13.740 ( -1.420 2.460 -1.500) 3.212 14.265 ( 2.725 -4.721 0.202) 5.455 14.288 ( 2.191 -3.795 -0.856) 4.465 17.975 ( 0.335 -0.581 2.578) 2.664 18.002 ( -0.273 0.474 -2.047) 2.118 18.296 ( 2.436 -4.220 1.924) 5.239 18.347 ( 1.494 -2.587 -1.636) 3.406 18.724 ( -1.633 2.829 1.596) 3.635 18.752 ( -2.612 4.524 -1.174) 5.354 29.182 ( -0.156 0.269 -0.243) 0.395 29.185 ( -0.212 0.367 -0.048) 0.427 32.312 ( 0.405 -0.701 -2.583) 2.706 32.322 ( 0.214 -0.371 2.670) 2.704 32.820 ( -2.817 4.879 -5.589) 7.936 32.841 ( -3.378 5.851 5.451) 8.681 34.192 ( 2.518 -4.361 6.141) 7.941 34.195 ( 2.441 -4.228 -6.262) 7.940 ======================= Grid point 449 (80/84) ======================= q-point: ( 0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( -1.898 -3.287 20.364) 20.715 1.887 ( 0.246 0.426 -24.493) 24.498 2.025 ( 4.688 8.120 1.531) 9.501 2.072 ( 0.388 0.672 -13.018) 13.042 2.621 ( 3.188 5.522 11.298) 12.973 2.689 ( 6.127 10.613 -9.797) 15.690 2.965 ( 5.576 9.658 13.965) 17.871 3.043 ( 6.785 11.752 -0.761) 13.592 3.475 ( -1.947 -3.373 2.515) 4.636 3.527 ( -2.235 -3.871 0.526) 4.501 3.713 ( -0.779 -1.348 -1.771) 2.358 3.743 ( -0.641 -1.110 0.898) 1.565 3.969 ( 3.397 5.883 -6.917) 9.696 4.073 ( 4.480 7.759 5.623) 10.578 4.237 ( -0.452 -0.783 10.735) 10.773 4.295 ( 1.613 2.793 -12.339) 12.753 5.705 ( -8.560 -14.826 0.125) 17.119 5.752 ( -7.591 -13.148 -0.943) 15.211 11.686 ( -3.504 -6.068 0.490) 7.024 11.765 ( -3.317 -5.744 -1.094) 6.723 11.934 ( -2.351 -4.071 3.096) 5.629 12.013 ( -1.413 -2.448 -0.946) 2.980 12.730 ( 3.042 5.269 1.813) 6.349 13.103 ( 3.062 5.303 -2.494) 6.612 13.801 ( -0.124 -0.214 0.864) 0.899 13.805 ( -0.476 -0.824 0.227) 0.979 14.058 ( -1.159 -2.008 3.665) 4.337 14.407 ( -1.191 -2.063 -7.369) 7.745 17.823 ( 1.426 2.470 2.630) 3.880 17.878 ( 1.414 2.449 -2.005) 3.467 18.314 ( 0.063 0.109 -1.314) 1.320 18.319 ( -1.248 -2.162 2.918) 3.840 18.713 ( 2.521 4.366 -1.644) 5.303 18.771 ( 0.946 1.638 2.682) 3.282 29.147 ( 0.679 1.176 -0.003) 1.358 29.158 ( 0.675 1.169 -0.265) 1.376 32.333 ( -0.315 -0.545 -4.549) 4.592 32.352 ( -0.063 -0.110 4.313) 4.315 32.648 ( 4.470 7.742 -2.339) 9.241 32.694 ( 4.722 8.179 2.441) 9.755 34.273 ( -3.184 -5.515 2.468) 6.830 34.287 ( -3.273 -5.670 -2.872) 7.149 ======================= Grid point 451 (81/84) ======================= q-point: ( 0.27 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( -0.527 1.320 12.027) 12.111 1.807 ( -6.525 2.082 -23.815) 24.781 2.108 ( 4.238 -3.329 -11.876) 13.042 2.279 ( 10.621 7.592 5.119) 14.023 2.656 ( -2.169 2.574 16.250) 16.595 2.814 ( -0.259 3.307 -7.934) 8.599 3.128 ( 1.951 3.374 4.463) 5.925 3.227 ( 3.348 2.736 -2.516) 5.002 3.460 ( 1.810 2.530 6.709) 7.395 3.476 ( 0.073 -0.765 3.025) 3.121 3.688 ( -0.598 1.569 -2.481) 2.996 3.723 ( 0.812 0.230 -1.042) 1.341 4.023 ( 0.653 -0.679 -1.519) 1.787 4.150 ( 0.167 -0.226 5.340) 5.347 4.320 ( 5.042 6.791 3.784) 9.266 4.439 ( 6.497 7.992 -8.968) 13.657 5.396 ( -8.427 -14.665 0.500) 16.921 5.474 ( -8.347 -12.805 -1.771) 15.388 11.583 ( -2.563 -3.095 0.851) 4.107 11.652 ( -3.580 -3.617 0.237) 5.095 11.866 ( -1.490 -2.216 2.832) 3.893 11.963 ( -1.811 -1.496 -1.424) 2.747 12.870 ( 4.980 6.406 1.125) 8.191 13.195 ( 0.211 6.664 -2.829) 7.243 13.747 ( -4.403 1.283 0.776) 4.651 13.812 ( -0.371 0.296 -0.058) 0.478 14.054 ( 4.977 -5.580 1.762) 7.681 14.324 ( -2.771 -5.838 -4.121) 7.665 17.891 ( 2.911 2.518 3.130) 4.961 17.942 ( 2.424 2.783 -2.482) 4.447 18.268 ( -1.012 -3.351 2.688) 4.413 18.312 ( 0.583 -2.374 -1.571) 2.905 18.779 ( -0.996 3.090 1.209) 3.465 18.799 ( 0.930 3.469 -0.376) 3.611 29.171 ( 0.648 1.022 -0.046) 1.210 29.180 ( 0.466 0.941 -0.365) 1.112 32.315 ( -0.509 -1.142 -3.865) 4.062 32.336 ( -0.735 -1.136 3.893) 4.122 32.813 ( 3.618 9.275 -3.918) 10.699 32.861 ( 3.122 9.610 3.820) 10.803 34.165 ( -1.839 -6.648 2.395) 7.302 34.172 ( -2.036 -6.927 -2.729) 7.718 ======================= Grid point 453 (82/84) ======================= q-point: ( 0.36 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( -0.301 5.431 3.261) 6.342 1.726 ( -6.195 4.258 -15.483) 17.211 2.138 ( 3.589 -4.678 -11.194) 12.652 2.508 ( 7.256 3.809 8.322) 11.679 2.643 ( -0.098 1.118 8.905) 8.976 2.755 ( -4.311 -4.349 -1.590) 6.326 3.137 ( -1.122 1.226 0.640) 1.780 3.262 ( -0.341 1.332 -0.221) 1.393 3.472 ( -0.138 0.104 -5.129) 5.132 3.501 ( 0.204 -0.251 8.039) 8.046 3.709 ( -0.344 3.510 -1.298) 3.758 3.826 ( 2.585 6.571 2.928) 7.644 4.017 ( 0.991 -2.084 3.914) 4.543 4.126 ( -2.107 0.359 -1.140) 2.422 4.478 ( 5.138 3.365 -0.659) 6.177 4.612 ( 3.767 4.117 -2.709) 6.203 5.161 ( -0.742 -10.446 -0.570) 10.488 5.221 ( -4.982 -11.072 -1.830) 12.279 11.536 ( -0.755 -0.455 1.247) 1.527 11.576 ( -1.935 -1.191 0.835) 2.421 11.836 ( -0.249 -0.900 2.692) 2.849 11.927 ( -1.081 -0.145 -1.900) 2.191 13.001 ( 1.286 6.053 0.111) 6.190 13.239 ( -2.051 5.130 -1.721) 5.787 13.696 ( -2.840 2.110 1.178) 3.729 13.799 ( -2.083 2.192 -1.559) 3.402 14.111 ( 7.546 -5.726 0.544) 9.488 14.213 ( -0.963 -8.461 -1.688) 8.682 17.959 ( 1.792 1.455 3.017) 3.798 18.002 ( 1.215 1.510 -1.998) 2.784 18.224 ( 0.570 -3.609 2.116) 4.222 18.289 ( 0.856 -3.692 -1.630) 4.125 18.781 ( -1.385 2.466 2.168) 3.563 18.840 ( -1.329 4.372 -1.543) 4.823 29.187 ( 0.143 0.663 -0.229) 0.716 29.192 ( 0.005 0.571 -0.288) 0.639 32.300 ( 0.053 -0.822 -2.365) 2.505 32.314 ( -0.217 -1.022 2.514) 2.723 32.936 ( -1.188 9.105 -5.608) 10.759 32.976 ( -1.848 9.561 5.398) 11.134 34.086 ( 1.628 -7.409 3.889) 8.524 34.090 ( 1.678 -7.469 -4.116) 8.692 ======================= Grid point 473 (83/84) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 2.712 4.697 1.860) 5.734 1.835 ( 0.013 0.022 -16.940) 16.940 2.059 ( -0.790 -1.369 -10.807) 10.922 2.444 ( 4.523 7.835 6.131) 10.929 2.665 ( -0.857 -1.485 14.226) 14.329 2.759 ( -3.410 -5.907 -1.856) 7.069 3.167 ( 0.660 1.143 1.023) 1.670 3.262 ( 0.590 1.022 -2.286) 2.573 3.485 ( -0.281 -0.486 -5.903) 5.929 3.499 ( 0.027 0.048 7.662) 7.662 3.743 ( 2.296 3.978 1.236) 4.756 3.820 ( 4.825 8.357 3.821) 10.378 3.997 ( -0.998 -1.729 1.357) 2.414 4.148 ( 0.367 0.636 1.115) 1.335 4.450 ( 3.337 5.780 -0.810) 6.724 4.592 ( 3.363 5.824 -3.549) 7.604 5.109 ( -6.882 -11.920 -0.942) 13.796 5.210 ( -7.046 -12.204 -1.692) 14.193 11.541 ( -0.572 -0.990 1.423) 1.825 11.588 ( -1.495 -2.589 1.239) 3.236 11.835 ( -0.511 -0.885 2.824) 3.003 11.936 ( -0.602 -1.043 -2.327) 2.621 13.026 ( 4.604 7.974 0.470) 9.220 13.282 ( 0.752 1.302 -2.270) 2.723 13.783 ( 0.875 1.515 -0.437) 1.803 13.829 ( 1.132 1.960 1.144) 2.536 13.966 ( -1.389 -2.405 -0.388) 2.804 14.171 ( -4.857 -8.412 -1.995) 9.916 17.949 ( 1.715 2.970 3.199) 4.690 17.997 ( 1.338 2.318 -1.899) 3.282 18.203 ( -1.475 -2.556 2.217) 3.691 18.259 ( -1.607 -2.784 -1.745) 3.658 18.809 ( 0.444 0.769 2.497) 2.650 18.875 ( 1.656 2.869 -1.796) 3.768 29.190 ( 0.416 0.720 -0.194) 0.854 29.195 ( 0.294 0.509 -0.407) 0.715 32.295 ( -0.381 -0.661 -2.308) 2.430 32.310 ( -0.661 -1.145 2.475) 2.806 33.003 ( 4.769 8.260 -5.745) 11.134 33.052 ( 4.701 8.143 5.552) 10.919 34.026 ( -3.605 -6.244 0.531) 7.229 34.026 ( -3.759 -6.512 -0.837) 7.565 ======================= Grid point 475 (84/84) ======================= q-point: ( 0.36 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( -2.415 4.183 -3.341) 5.873 1.806 ( -1.861 3.223 -11.740) 12.316 2.047 ( 2.143 -3.711 -11.160) 11.954 2.575 ( -0.739 1.281 15.880) 15.949 2.611 ( 0.467 -0.809 -0.833) 1.251 2.671 ( 1.881 -3.258 4.411) 5.797 3.190 ( -1.937 3.354 0.857) 3.967 3.265 ( 0.828 -1.433 0.521) 1.735 3.474 ( -0.040 0.070 -10.483) 10.484 3.485 ( 0.530 -0.919 4.493) 4.616 3.808 ( -2.922 5.061 5.297) 7.887 3.927 ( -1.252 2.169 3.743) 4.504 3.965 ( 1.523 -2.638 6.381) 7.071 4.166 ( -1.495 2.589 -4.613) 5.497 4.538 ( -1.675 2.901 -1.582) 3.705 4.635 ( 0.997 -1.726 -0.137) 1.998 4.999 ( 2.796 -4.842 -3.013) 6.351 5.036 ( 2.930 -5.075 -1.414) 6.029 11.536 ( -0.198 0.342 1.731) 1.775 11.555 ( 0.441 -0.764 1.562) 1.794 11.827 ( 0.075 -0.129 2.813) 2.817 11.924 ( 0.046 -0.080 -2.760) 2.761 13.137 ( -3.585 6.209 -0.243) 7.174 13.269 ( 1.151 -1.993 -1.057) 2.533 13.801 ( -4.562 7.902 0.709) 9.152 13.853 ( -1.587 2.749 -2.086) 3.799 14.000 ( 3.723 -6.448 0.768) 7.485 14.017 ( 4.565 -7.908 -1.532) 9.259 17.991 ( -0.833 1.443 2.681) 3.156 18.019 ( -0.001 0.002 -0.082) 0.082 18.179 ( 0.279 -0.483 0.631) 0.842 18.219 ( 1.600 -2.772 -1.458) 3.517 18.817 ( -0.537 0.929 2.392) 2.622 18.905 ( -0.987 1.709 -1.777) 2.656 29.198 ( -0.176 0.305 -0.325) 0.479 29.200 ( -0.105 0.182 -0.354) 0.412 32.289 ( 0.093 -0.160 -0.905) 0.924 32.296 ( 0.339 -0.587 1.126) 1.315 33.099 ( -3.048 5.280 -7.127) 9.379 33.146 ( -3.172 5.494 6.890) 9.365 33.949 ( 2.618 -4.535 1.336) 5.404 33.952 ( 2.719 -4.710 -1.611) 5.672 =================== 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 3/30492 10.0 15.579 15.579 28.618 -0.000 -0.000 -0.000 3/30492 20.0 3.330 3.330 7.532 -0.000 0.000 -0.000 3/30492 30.0 1.663 1.663 3.803 -0.000 0.000 -0.000 3/30492 40.0 1.128 1.128 2.546 -0.000 0.000 -0.000 3/30492 50.0 0.878 0.878 1.944 -0.000 0.000 -0.000 3/30492 60.0 0.733 0.733 1.588 -0.000 0.000 -0.000 3/30492 70.0 0.637 0.637 1.350 -0.000 0.000 -0.000 3/30492 80.0 0.568 0.568 1.177 -0.000 0.000 -0.000 3/30492 90.0 0.515 0.515 1.045 -0.000 0.000 -0.000 3/30492 100.0 0.472 0.472 0.942 -0.000 0.000 -0.000 3/30492 110.0 0.438 0.438 0.857 -0.000 0.000 -0.000 3/30492 120.0 0.409 0.409 0.788 -0.000 0.000 -0.000 3/30492 130.0 0.384 0.384 0.729 -0.000 0.000 -0.000 3/30492 140.0 0.363 0.363 0.679 -0.000 0.000 -0.000 3/30492 150.0 0.344 0.344 0.636 -0.000 0.000 -0.000 3/30492 160.0 0.328 0.328 0.598 -0.000 0.000 -0.000 3/30492 170.0 0.313 0.313 0.565 -0.000 0.000 -0.000 3/30492 180.0 0.300 0.300 0.536 -0.000 0.000 -0.000 3/30492 190.0 0.289 0.289 0.509 -0.000 0.000 -0.000 3/30492 200.0 0.278 0.278 0.485 -0.000 0.000 -0.000 3/30492 210.0 0.268 0.268 0.464 -0.000 0.000 -0.000 3/30492 220.0 0.260 0.260 0.444 -0.000 0.000 -0.000 3/30492 230.0 0.252 0.252 0.427 -0.000 0.000 -0.000 3/30492 240.0 0.244 0.244 0.410 -0.000 0.000 -0.000 3/30492 250.0 0.237 0.237 0.395 -0.000 0.000 -0.000 3/30492 260.0 0.231 0.231 0.381 -0.000 0.000 -0.000 3/30492 270.0 0.225 0.225 0.368 -0.000 0.000 -0.000 3/30492 280.0 0.220 0.220 0.356 -0.000 0.000 -0.000 3/30492 290.0 0.214 0.214 0.345 -0.000 0.000 -0.000 3/30492 300.0 0.210 0.210 0.335 -0.000 0.000 -0.000 3/30492 310.0 0.205 0.205 0.325 -0.000 0.000 -0.000 3/30492 320.0 0.201 0.201 0.316 -0.000 0.000 -0.000 3/30492 330.0 0.197 0.197 0.307 -0.000 0.000 -0.000 3/30492 340.0 0.193 0.193 0.299 -0.000 0.000 -0.000 3/30492 350.0 0.190 0.190 0.291 -0.000 0.000 -0.000 3/30492 360.0 0.186 0.186 0.284 -0.000 0.000 -0.000 3/30492 370.0 0.183 0.183 0.277 -0.000 0.000 -0.000 3/30492 380.0 0.180 0.180 0.271 -0.000 0.000 -0.000 3/30492 390.0 0.177 0.177 0.264 -0.000 0.000 -0.000 3/30492 400.0 0.174 0.174 0.258 -0.000 0.000 -0.000 3/30492 410.0 0.171 0.171 0.253 -0.000 0.000 -0.000 3/30492 420.0 0.168 0.168 0.247 -0.000 0.000 -0.000 3/30492 430.0 0.166 0.166 0.242 -0.000 0.000 -0.000 3/30492 440.0 0.163 0.163 0.237 -0.000 0.000 -0.000 3/30492 450.0 0.161 0.161 0.233 -0.000 0.000 -0.000 3/30492 460.0 0.159 0.159 0.228 -0.000 0.000 -0.000 3/30492 470.0 0.156 0.156 0.224 -0.000 0.000 -0.000 3/30492 480.0 0.154 0.154 0.219 -0.000 0.000 -0.000 3/30492 490.0 0.152 0.152 0.215 -0.000 0.000 -0.000 3/30492 500.0 0.150 0.150 0.212 -0.000 0.000 -0.000 3/30492 510.0 0.148 0.148 0.208 -0.000 0.000 -0.000 3/30492 520.0 0.146 0.146 0.204 -0.000 0.000 -0.000 3/30492 530.0 0.144 0.144 0.201 -0.000 0.000 -0.000 3/30492 540.0 0.142 0.142 0.197 -0.000 0.000 -0.000 3/30492 550.0 0.141 0.141 0.194 -0.000 0.000 -0.000 3/30492 560.0 0.139 0.139 0.191 -0.000 0.000 -0.000 3/30492 570.0 0.137 0.137 0.188 -0.000 0.000 -0.000 3/30492 580.0 0.136 0.136 0.185 -0.000 0.000 -0.000 3/30492 590.0 0.134 0.134 0.182 -0.000 0.000 -0.000 3/30492 600.0 0.132 0.132 0.179 -0.000 0.000 -0.000 3/30492 610.0 0.131 0.131 0.177 -0.000 0.000 -0.000 3/30492 620.0 0.129 0.129 0.174 -0.000 0.000 -0.000 3/30492 630.0 0.128 0.128 0.172 -0.000 0.000 -0.000 3/30492 640.0 0.126 0.126 0.169 -0.000 0.000 -0.000 3/30492 650.0 0.125 0.125 0.167 -0.000 0.000 -0.000 3/30492 660.0 0.123 0.123 0.164 -0.000 0.000 -0.000 3/30492 670.0 0.122 0.122 0.162 -0.000 0.000 -0.000 3/30492 680.0 0.121 0.121 0.160 -0.000 0.000 -0.000 3/30492 690.0 0.119 0.119 0.158 -0.000 0.000 -0.000 3/30492 700.0 0.118 0.118 0.156 -0.000 0.000 -0.000 3/30492 710.0 0.117 0.117 0.154 -0.000 0.000 -0.000 3/30492 720.0 0.116 0.116 0.152 -0.000 0.000 -0.000 3/30492 730.0 0.114 0.114 0.150 -0.000 0.000 -0.000 3/30492 740.0 0.113 0.113 0.148 -0.000 0.000 -0.000 3/30492 750.0 0.112 0.112 0.146 -0.000 0.000 -0.000 3/30492 760.0 0.111 0.111 0.144 -0.000 0.000 -0.000 3/30492 770.0 0.110 0.110 0.143 -0.000 0.000 -0.000 3/30492 780.0 0.109 0.109 0.141 -0.000 -0.000 -0.000 3/30492 790.0 0.108 0.108 0.139 -0.000 -0.000 -0.000 3/30492 800.0 0.107 0.107 0.138 -0.000 -0.000 -0.000 3/30492 810.0 0.105 0.105 0.136 -0.000 -0.000 -0.000 3/30492 820.0 0.104 0.104 0.134 -0.000 -0.000 -0.000 3/30492 830.0 0.103 0.103 0.133 -0.000 -0.000 -0.000 3/30492 840.0 0.102 0.102 0.131 -0.000 -0.000 -0.000 3/30492 850.0 0.101 0.101 0.130 -0.000 -0.000 -0.000 3/30492 860.0 0.101 0.101 0.129 -0.000 -0.000 -0.000 3/30492 870.0 0.100 0.100 0.127 -0.000 -0.000 -0.000 3/30492 880.0 0.099 0.099 0.126 -0.000 -0.000 -0.000 3/30492 890.0 0.098 0.098 0.125 -0.000 -0.000 -0.000 3/30492 900.0 0.097 0.097 0.123 -0.000 -0.000 -0.000 3/30492 910.0 0.096 0.096 0.122 -0.000 -0.000 -0.000 3/30492 920.0 0.095 0.095 0.121 -0.000 -0.000 -0.000 3/30492 930.0 0.094 0.094 0.119 -0.000 -0.000 -0.000 3/30492 940.0 0.093 0.093 0.118 -0.000 -0.000 -0.000 3/30492 950.0 0.093 0.093 0.117 -0.000 -0.000 -0.000 3/30492 960.0 0.092 0.092 0.116 -0.000 -0.000 -0.000 3/30492 970.0 0.091 0.091 0.115 -0.000 -0.000 -0.000 3/30492 980.0 0.090 0.090 0.114 -0.000 -0.000 -0.000 3/30492 990.0 0.089 0.089 0.113 -0.000 -0.000 -0.000 3/30492 1000.0 0.089 0.089 0.112 -0.000 -0.000 -0.000 3/30492 Thermal conductivity related properties were written into "kappa-m11116.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:06:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|