----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:27:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.983913340000000 2.983913340000000 6.453981910000000 b 2.983913340000000 -2.983913340000000 6.453981910000000 c 2.983913340000000 2.983913340000000 -6.453981910000000 Atomic positions (fractional): *1 O 0.30066397141577 0.46030688548596 0.41699928367902 15.999 2 O 0.63366468773675 0.55066397141577 0.34035708592981 15.999 3 O 0.21030688548596 0.29330760180694 0.65964291407019 15.999 4 O 0.04330760180694 0.88366468773675 0.58300071632098 15.999 5 O 0.70669239819306 0.36633531226325 0.91699928367902 15.999 6 O 0.53969311451404 0.95669239819306 0.84035708592981 15.999 7 O 0.11633531226325 0.69933602858423 0.15964291407019 15.999 8 O 0.44933602858423 0.78969311451404 0.08300071632098 15.999 *9 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 10 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 *11 I 0.25000000000000 0.75000000000000 0.50000000000000 126.904 12 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.967826680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.967826680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.907963820000001 Atomic positions (fractional): *1 O 0.28832109887460 0.12867818480441 0.17198578661135 15.999 > 1 2 O 0.12867818480441 0.21167890112540 0.42198578661135 15.999 > 2 3 O 0.87132181519559 0.78832109887460 0.42198578661135 15.999 > 3 4 O 0.71167890112540 0.87132181519559 0.17198578661135 15.999 > 4 5 O 0.28832109887460 0.62867818480441 0.07801421338865 15.999 > 5 6 O 0.62867818480441 0.21167890112540 0.32801421338865 15.999 > 6 7 O 0.37132181519559 0.78832109887460 0.32801421338865 15.999 > 7 8 O 0.71167890112540 0.37132181519559 0.07801421338865 15.999 > 8 9 O 0.78832109887460 0.62867818480441 0.67198578661135 15.999 > 1 10 O 0.62867818480441 0.71167890112540 0.92198578661135 15.999 > 2 11 O 0.37132181519559 0.28832109887460 0.92198578661135 15.999 > 3 12 O 0.21167890112540 0.37132181519559 0.67198578661135 15.999 > 4 13 O 0.78832109887460 0.12867818480441 0.57801421338865 15.999 > 5 14 O 0.12867818480441 0.71167890112540 0.82801421338865 15.999 > 6 15 O 0.87132181519559 0.28832109887460 0.82801421338865 15.999 > 7 16 O 0.21167890112540 0.87132181519559 0.57801421338865 15.999 > 8 *17 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 9 18 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 10 19 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 9 20 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 10 *21 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 11 22 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 > 12 23 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 11 24 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.935653360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.935653360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.907963820000001 Atomic positions (fractional): *1 O 0.14416054943730 0.06433909240221 0.17198578661135 15.999 > 1 2 O 0.64416054943730 0.06433909240221 0.17198578661135 15.999 > 1 3 O 0.14416054943730 0.56433909240221 0.17198578661135 15.999 > 1 4 O 0.64416054943730 0.56433909240221 0.17198578661135 15.999 > 1 5 O 0.06433909240221 0.10583945056270 0.42198578661135 15.999 > 2 6 O 0.56433909240221 0.10583945056270 0.42198578661135 15.999 > 2 7 O 0.06433909240221 0.60583945056270 0.42198578661135 15.999 > 2 8 O 0.56433909240221 0.60583945056270 0.42198578661135 15.999 > 2 9 O 0.43566090759779 0.39416054943730 0.42198578661135 15.999 > 3 10 O 0.93566090759779 0.39416054943730 0.42198578661135 15.999 > 3 11 O 0.43566090759779 0.89416054943730 0.42198578661135 15.999 > 3 12 O 0.93566090759779 0.89416054943730 0.42198578661135 15.999 > 3 13 O 0.35583945056270 0.43566090759779 0.17198578661135 15.999 > 4 14 O 0.85583945056270 0.43566090759779 0.17198578661135 15.999 > 4 15 O 0.35583945056270 0.93566090759779 0.17198578661135 15.999 > 4 16 O 0.85583945056270 0.93566090759779 0.17198578661135 15.999 > 4 17 O 0.14416054943730 0.31433909240221 0.07801421338865 15.999 > 5 18 O 0.64416054943730 0.31433909240221 0.07801421338865 15.999 > 5 19 O 0.14416054943730 0.81433909240221 0.07801421338865 15.999 > 5 20 O 0.64416054943730 0.81433909240221 0.07801421338865 15.999 > 5 21 O 0.31433909240221 0.10583945056270 0.32801421338865 15.999 > 6 22 O 0.81433909240221 0.10583945056270 0.32801421338865 15.999 > 6 23 O 0.31433909240221 0.60583945056270 0.32801421338865 15.999 > 6 24 O 0.81433909240221 0.60583945056270 0.32801421338865 15.999 > 6 25 O 0.18566090759779 0.39416054943730 0.32801421338865 15.999 > 7 26 O 0.68566090759779 0.39416054943730 0.32801421338865 15.999 > 7 27 O 0.18566090759779 0.89416054943730 0.32801421338865 15.999 > 7 28 O 0.68566090759779 0.89416054943730 0.32801421338865 15.999 > 7 29 O 0.35583945056270 0.18566090759779 0.07801421338865 15.999 > 8 30 O 0.85583945056270 0.18566090759779 0.07801421338865 15.999 > 8 31 O 0.35583945056270 0.68566090759779 0.07801421338865 15.999 > 8 32 O 0.85583945056270 0.68566090759779 0.07801421338865 15.999 > 8 33 O 0.39416054943730 0.31433909240221 0.67198578661135 15.999 > 1 34 O 0.89416054943730 0.31433909240221 0.67198578661135 15.999 > 1 35 O 0.39416054943730 0.81433909240221 0.67198578661135 15.999 > 1 36 O 0.89416054943730 0.81433909240221 0.67198578661135 15.999 > 1 37 O 0.31433909240221 0.35583945056270 0.92198578661135 15.999 > 2 38 O 0.81433909240221 0.35583945056270 0.92198578661135 15.999 > 2 39 O 0.31433909240221 0.85583945056270 0.92198578661135 15.999 > 2 40 O 0.81433909240221 0.85583945056270 0.92198578661135 15.999 > 2 41 O 0.18566090759779 0.14416054943730 0.92198578661135 15.999 > 3 42 O 0.68566090759779 0.14416054943730 0.92198578661135 15.999 > 3 43 O 0.18566090759779 0.64416054943730 0.92198578661135 15.999 > 3 44 O 0.68566090759779 0.64416054943730 0.92198578661135 15.999 > 3 45 O 0.10583945056270 0.18566090759779 0.67198578661135 15.999 > 4 46 O 0.60583945056270 0.18566090759779 0.67198578661135 15.999 > 4 47 O 0.10583945056270 0.68566090759779 0.67198578661135 15.999 > 4 48 O 0.60583945056270 0.68566090759779 0.67198578661135 15.999 > 4 49 O 0.39416054943730 0.06433909240221 0.57801421338865 15.999 > 5 50 O 0.89416054943730 0.06433909240221 0.57801421338865 15.999 > 5 51 O 0.39416054943730 0.56433909240221 0.57801421338865 15.999 > 5 52 O 0.89416054943730 0.56433909240221 0.57801421338865 15.999 > 5 53 O 0.06433909240221 0.35583945056270 0.82801421338865 15.999 > 6 54 O 0.56433909240221 0.35583945056270 0.82801421338865 15.999 > 6 55 O 0.06433909240221 0.85583945056270 0.82801421338865 15.999 > 6 56 O 0.56433909240221 0.85583945056270 0.82801421338865 15.999 > 6 57 O 0.43566090759779 0.14416054943730 0.82801421338865 15.999 > 7 58 O 0.93566090759779 0.14416054943730 0.82801421338865 15.999 > 7 59 O 0.43566090759779 0.64416054943730 0.82801421338865 15.999 > 7 60 O 0.93566090759779 0.64416054943730 0.82801421338865 15.999 > 7 61 O 0.10583945056270 0.43566090759779 0.57801421338865 15.999 > 8 62 O 0.60583945056270 0.43566090759779 0.57801421338865 15.999 > 8 63 O 0.10583945056270 0.93566090759779 0.57801421338865 15.999 > 8 64 O 0.60583945056270 0.93566090759779 0.57801421338865 15.999 > 8 *65 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 9 66 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 9 67 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 9 68 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 9 69 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 10 70 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 10 71 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 10 72 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 10 73 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 9 74 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 9 75 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 9 76 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 9 77 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 10 78 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 10 79 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 10 80 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 10 *81 I 0.25000000000000 0.00000000000000 0.25000000000000 126.904 > 11 82 I 0.75000000000000 0.00000000000000 0.25000000000000 126.904 > 11 83 I 0.25000000000000 0.50000000000000 0.25000000000000 126.904 > 11 84 I 0.75000000000000 0.50000000000000 0.25000000000000 126.904 > 11 85 I 0.25000000000000 0.25000000000000 0.00000000000000 126.904 > 12 86 I 0.75000000000000 0.25000000000000 0.00000000000000 126.904 > 12 87 I 0.25000000000000 0.75000000000000 0.00000000000000 126.904 > 12 88 I 0.75000000000000 0.75000000000000 0.00000000000000 126.904 > 12 89 I 0.00000000000000 0.25000000000000 0.75000000000000 126.904 > 11 90 I 0.50000000000000 0.25000000000000 0.75000000000000 126.904 > 11 91 I 0.00000000000000 0.75000000000000 0.75000000000000 126.904 > 11 92 I 0.50000000000000 0.75000000000000 0.75000000000000 126.904 > 11 93 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 12 94 I 0.50000000000000 0.00000000000000 0.50000000000000 126.904 > 12 95 I 0.00000000000000 0.50000000000000 0.50000000000000 126.904 > 12 96 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7058369 -0.0000010 0.0000000 0.0000010 2.7058369 0.0000000 0.0000000 0.0000000 2.8101717 -------------------------- Born effective charges -------------------------- 1 O -1.2151040 0.2604520 -0.2807187 0.2391245 -1.0402327 0.2358751 -0.3221300 0.2196521 -1.2222381 2 O -1.0402327 -0.2391245 0.2358751 -0.2604520 -1.2151040 0.2807187 0.2196521 0.3221300 -1.2222381 3 O -1.0402327 -0.2391245 -0.2358751 -0.2604520 -1.2151040 -0.2807187 -0.2196521 -0.3221300 -1.2222381 4 O -1.2151040 0.2604520 0.2807187 0.2391245 -1.0402327 -0.2358751 0.3221300 -0.2196521 -1.2222381 5 O -1.2151040 0.2604520 0.2807187 0.2391245 -1.0402327 -0.2358751 0.3221300 -0.2196521 -1.2222381 6 O -1.0402327 -0.2391245 -0.2358751 -0.2604520 -1.2151040 -0.2807187 -0.2196521 -0.3221300 -1.2222381 7 O -1.0402327 -0.2391245 0.2358751 -0.2604520 -1.2151040 0.2807187 0.2196521 0.3221300 -1.2222381 8 O -1.2151040 0.2604520 -0.2807187 0.2391245 -1.0402327 0.2358751 -0.3221300 0.2196521 -1.2222381 9 Rb 1.3966395 0.0580961 0.0000000 -0.0580961 1.3966395 0.0000000 0.0000000 -0.0000000 1.2804410 10 Rb 1.3966395 0.0580961 0.0000000 -0.0580961 1.3966395 0.0000000 0.0000000 -0.0000000 1.2804410 11 I 3.1140339 -0.1007510 0.0000000 0.1007510 3.1140339 0.0000000 0.0000000 -0.0000000 3.6085116 12 I 3.1140339 -0.1007510 0.0000000 0.1007510 3.1140339 0.0000000 0.0000000 -0.0000000 3.6085116 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 696 Number of blocks in projector: 696 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 92 Use standard eigh solver. Tree of FC basis block matrices: - (696, 682), data: False |-- (92, 89), data: True |-- (146, 143), data: True |-- (178, 174), data: True |-- (280, 276), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 0.548 Solver_block: 200 / 240 - Time: 0.545 Solver_block: 240 / 240 - Time: 0.276 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.383 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 696 Number of blocks in projector: 696 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 92 Use standard eigh solver. Tree of FC basis block matrices: - (696, 682), data: False |-- (92, 89), data: True |-- (146, 143), data: True |-- (178, 174), data: True |-- (280, 276), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:27:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:27:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.983913340000000 2.983913340000000 6.453981910000000 b 2.983913340000000 -2.983913340000000 6.453981910000000 c 2.983913340000000 2.983913340000000 -6.453981910000000 Atomic positions (fractional): 1 O 0.30066397141577 0.46030688548596 0.41699928367902 15.999 2 O 0.63366468773675 0.55066397141577 0.34035708592981 15.999 3 O 0.21030688548596 0.29330760180694 0.65964291407019 15.999 4 O 0.04330760180694 0.88366468773675 0.58300071632098 15.999 5 O 0.70669239819306 0.36633531226325 0.91699928367902 15.999 6 O 0.53969311451404 0.95669239819306 0.84035708592981 15.999 7 O 0.11633531226325 0.69933602858423 0.15964291407019 15.999 8 O 0.44933602858423 0.78969311451404 0.08300071632098 15.999 9 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 10 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 11 I 0.25000000000000 0.75000000000000 0.50000000000000 126.904 12 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.935653360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.935653360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.907963820000001 Atomic positions (fractional): 1 O 0.14416054943730 0.06433909240221 0.17198578661135 15.999 > 1 2 O 0.64416054943730 0.06433909240221 0.17198578661135 15.999 > 1 3 O 0.14416054943730 0.56433909240221 0.17198578661135 15.999 > 1 4 O 0.64416054943730 0.56433909240221 0.17198578661135 15.999 > 1 5 O 0.06433909240221 0.10583945056270 0.42198578661135 15.999 > 5 6 O 0.56433909240221 0.10583945056270 0.42198578661135 15.999 > 5 7 O 0.06433909240221 0.60583945056270 0.42198578661135 15.999 > 5 8 O 0.56433909240221 0.60583945056270 0.42198578661135 15.999 > 5 9 O 0.43566090759779 0.39416054943730 0.42198578661135 15.999 > 9 10 O 0.93566090759779 0.39416054943730 0.42198578661135 15.999 > 9 11 O 0.43566090759779 0.89416054943730 0.42198578661135 15.999 > 9 12 O 0.93566090759779 0.89416054943730 0.42198578661135 15.999 > 9 13 O 0.35583945056270 0.43566090759779 0.17198578661135 15.999 > 13 14 O 0.85583945056270 0.43566090759779 0.17198578661135 15.999 > 13 15 O 0.35583945056270 0.93566090759779 0.17198578661135 15.999 > 13 16 O 0.85583945056270 0.93566090759779 0.17198578661135 15.999 > 13 17 O 0.14416054943730 0.31433909240221 0.07801421338865 15.999 > 17 18 O 0.64416054943730 0.31433909240221 0.07801421338865 15.999 > 17 19 O 0.14416054943730 0.81433909240221 0.07801421338865 15.999 > 17 20 O 0.64416054943730 0.81433909240221 0.07801421338865 15.999 > 17 21 O 0.31433909240221 0.10583945056270 0.32801421338865 15.999 > 21 22 O 0.81433909240221 0.10583945056270 0.32801421338865 15.999 > 21 23 O 0.31433909240221 0.60583945056270 0.32801421338865 15.999 > 21 24 O 0.81433909240221 0.60583945056270 0.32801421338865 15.999 > 21 25 O 0.18566090759779 0.39416054943730 0.32801421338865 15.999 > 25 26 O 0.68566090759779 0.39416054943730 0.32801421338865 15.999 > 25 27 O 0.18566090759779 0.89416054943730 0.32801421338865 15.999 > 25 28 O 0.68566090759779 0.89416054943730 0.32801421338865 15.999 > 25 29 O 0.35583945056270 0.18566090759779 0.07801421338865 15.999 > 29 30 O 0.85583945056270 0.18566090759779 0.07801421338865 15.999 > 29 31 O 0.35583945056270 0.68566090759779 0.07801421338865 15.999 > 29 32 O 0.85583945056270 0.68566090759779 0.07801421338865 15.999 > 29 33 O 0.39416054943730 0.31433909240221 0.67198578661135 15.999 > 1 34 O 0.89416054943730 0.31433909240221 0.67198578661135 15.999 > 1 35 O 0.39416054943730 0.81433909240221 0.67198578661135 15.999 > 1 36 O 0.89416054943730 0.81433909240221 0.67198578661135 15.999 > 1 37 O 0.31433909240221 0.35583945056270 0.92198578661135 15.999 > 5 38 O 0.81433909240221 0.35583945056270 0.92198578661135 15.999 > 5 39 O 0.31433909240221 0.85583945056270 0.92198578661135 15.999 > 5 40 O 0.81433909240221 0.85583945056270 0.92198578661135 15.999 > 5 41 O 0.18566090759779 0.14416054943730 0.92198578661135 15.999 > 9 42 O 0.68566090759779 0.14416054943730 0.92198578661135 15.999 > 9 43 O 0.18566090759779 0.64416054943730 0.92198578661135 15.999 > 9 44 O 0.68566090759779 0.64416054943730 0.92198578661135 15.999 > 9 45 O 0.10583945056270 0.18566090759779 0.67198578661135 15.999 > 13 46 O 0.60583945056270 0.18566090759779 0.67198578661135 15.999 > 13 47 O 0.10583945056270 0.68566090759779 0.67198578661135 15.999 > 13 48 O 0.60583945056270 0.68566090759779 0.67198578661135 15.999 > 13 49 O 0.39416054943730 0.06433909240221 0.57801421338865 15.999 > 17 50 O 0.89416054943730 0.06433909240221 0.57801421338865 15.999 > 17 51 O 0.39416054943730 0.56433909240221 0.57801421338865 15.999 > 17 52 O 0.89416054943730 0.56433909240221 0.57801421338865 15.999 > 17 53 O 0.06433909240221 0.35583945056270 0.82801421338865 15.999 > 21 54 O 0.56433909240221 0.35583945056270 0.82801421338865 15.999 > 21 55 O 0.06433909240221 0.85583945056270 0.82801421338865 15.999 > 21 56 O 0.56433909240221 0.85583945056270 0.82801421338865 15.999 > 21 57 O 0.43566090759779 0.14416054943730 0.82801421338865 15.999 > 25 58 O 0.93566090759779 0.14416054943730 0.82801421338865 15.999 > 25 59 O 0.43566090759779 0.64416054943730 0.82801421338865 15.999 > 25 60 O 0.93566090759779 0.64416054943730 0.82801421338865 15.999 > 25 61 O 0.10583945056270 0.43566090759779 0.57801421338865 15.999 > 29 62 O 0.60583945056270 0.43566090759779 0.57801421338865 15.999 > 29 63 O 0.10583945056270 0.93566090759779 0.57801421338865 15.999 > 29 64 O 0.60583945056270 0.93566090759779 0.57801421338865 15.999 > 29 65 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 65 66 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 65 67 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 65 68 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 65 69 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 69 70 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 69 71 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 69 72 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 69 73 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 65 74 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 65 75 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 65 76 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 65 77 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 69 78 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 69 79 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 69 80 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 69 81 I 0.25000000000000 0.00000000000000 0.25000000000000 126.904 > 81 82 I 0.75000000000000 0.00000000000000 0.25000000000000 126.904 > 81 83 I 0.25000000000000 0.50000000000000 0.25000000000000 126.904 > 81 84 I 0.75000000000000 0.50000000000000 0.25000000000000 126.904 > 81 85 I 0.25000000000000 0.25000000000000 0.00000000000000 126.904 > 85 86 I 0.75000000000000 0.25000000000000 0.00000000000000 126.904 > 85 87 I 0.25000000000000 0.75000000000000 0.00000000000000 126.904 > 85 88 I 0.75000000000000 0.75000000000000 0.00000000000000 126.904 > 85 89 I 0.00000000000000 0.25000000000000 0.75000000000000 126.904 > 81 90 I 0.50000000000000 0.25000000000000 0.75000000000000 126.904 > 81 91 I 0.00000000000000 0.75000000000000 0.75000000000000 126.904 > 81 92 I 0.50000000000000 0.75000000000000 0.75000000000000 126.904 > 81 93 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 85 94 I 0.50000000000000 0.00000000000000 0.50000000000000 126.904 > 85 95 I 0.00000000000000 0.50000000000000 0.50000000000000 126.904 > 85 96 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7058369 -0.0000010 0.0000000 0.0000010 2.7058369 0.0000000 0.0000000 0.0000000 2.8101717 -------------------------- Born effective charges -------------------------- 1 O -1.2151040 0.2604520 -0.2807187 0.2391245 -1.0402327 0.2358751 -0.3221300 0.2196521 -1.2222381 2 O -1.0402327 -0.2391245 0.2358751 -0.2604520 -1.2151040 0.2807187 0.2196521 0.3221300 -1.2222381 3 O -1.0402327 -0.2391245 -0.2358751 -0.2604520 -1.2151040 -0.2807187 -0.2196521 -0.3221300 -1.2222381 4 O -1.2151040 0.2604520 0.2807187 0.2391245 -1.0402327 -0.2358751 0.3221300 -0.2196521 -1.2222381 5 O -1.2151040 0.2604520 0.2807187 0.2391245 -1.0402327 -0.2358751 0.3221300 -0.2196521 -1.2222381 6 O -1.0402327 -0.2391245 -0.2358751 -0.2604520 -1.2151040 -0.2807187 -0.2196521 -0.3221300 -1.2222381 7 O -1.0402327 -0.2391245 0.2358751 -0.2604520 -1.2151040 0.2807187 0.2196521 0.3221300 -1.2222381 8 O -1.2151040 0.2604520 -0.2807187 0.2391245 -1.0402327 0.2358751 -0.3221300 0.2196521 -1.2222381 9 Rb 1.3966395 0.0580961 0.0000000 -0.0580961 1.3966395 0.0000000 0.0000000 -0.0000000 1.2804410 10 Rb 1.3966395 0.0580961 0.0000000 -0.0580961 1.3966395 0.0000000 0.0000000 -0.0000000 1.2804410 11 I 3.1140339 -0.1007510 0.0000000 0.1007510 3.1140339 0.0000000 0.0000000 -0.0000000 3.6085116 12 I 3.1140339 -0.1007510 0.0000000 0.1007510 3.1140339 0.0000000 0.0000000 -0.0000000 3.6085116 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (xzy) -0.00000002 (xzy) -0.00000002 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xy) -0.00000001 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:27:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:27:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.983913340000000 2.983913340000000 6.453981910000000 b 2.983913340000000 -2.983913340000000 6.453981910000000 c 2.983913340000000 2.983913340000000 -6.453981910000000 Atomic positions (fractional): 1 O 0.30066397141577 0.46030688548596 0.41699928367902 15.999 2 O 0.63366468773675 0.55066397141577 0.34035708592981 15.999 3 O 0.21030688548596 0.29330760180694 0.65964291407019 15.999 4 O 0.04330760180694 0.88366468773675 0.58300071632098 15.999 5 O 0.70669239819306 0.36633531226325 0.91699928367902 15.999 6 O 0.53969311451404 0.95669239819306 0.84035708592981 15.999 7 O 0.11633531226325 0.69933602858423 0.15964291407019 15.999 8 O 0.44933602858423 0.78969311451404 0.08300071632098 15.999 9 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 10 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 11 I 0.25000000000000 0.75000000000000 0.50000000000000 126.904 12 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.935653360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.935653360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.907963820000001 Atomic positions (fractional): 1 O 0.14416054943730 0.06433909240221 0.17198578661135 15.999 > 1 2 O 0.64416054943730 0.06433909240221 0.17198578661135 15.999 > 1 3 O 0.14416054943730 0.56433909240221 0.17198578661135 15.999 > 1 4 O 0.64416054943730 0.56433909240221 0.17198578661135 15.999 > 1 5 O 0.06433909240221 0.10583945056270 0.42198578661135 15.999 > 5 6 O 0.56433909240221 0.10583945056270 0.42198578661135 15.999 > 5 7 O 0.06433909240221 0.60583945056270 0.42198578661135 15.999 > 5 8 O 0.56433909240221 0.60583945056270 0.42198578661135 15.999 > 5 9 O 0.43566090759779 0.39416054943730 0.42198578661135 15.999 > 9 10 O 0.93566090759779 0.39416054943730 0.42198578661135 15.999 > 9 11 O 0.43566090759779 0.89416054943730 0.42198578661135 15.999 > 9 12 O 0.93566090759779 0.89416054943730 0.42198578661135 15.999 > 9 13 O 0.35583945056270 0.43566090759779 0.17198578661135 15.999 > 13 14 O 0.85583945056270 0.43566090759779 0.17198578661135 15.999 > 13 15 O 0.35583945056270 0.93566090759779 0.17198578661135 15.999 > 13 16 O 0.85583945056270 0.93566090759779 0.17198578661135 15.999 > 13 17 O 0.14416054943730 0.31433909240221 0.07801421338865 15.999 > 17 18 O 0.64416054943730 0.31433909240221 0.07801421338865 15.999 > 17 19 O 0.14416054943730 0.81433909240221 0.07801421338865 15.999 > 17 20 O 0.64416054943730 0.81433909240221 0.07801421338865 15.999 > 17 21 O 0.31433909240221 0.10583945056270 0.32801421338865 15.999 > 21 22 O 0.81433909240221 0.10583945056270 0.32801421338865 15.999 > 21 23 O 0.31433909240221 0.60583945056270 0.32801421338865 15.999 > 21 24 O 0.81433909240221 0.60583945056270 0.32801421338865 15.999 > 21 25 O 0.18566090759779 0.39416054943730 0.32801421338865 15.999 > 25 26 O 0.68566090759779 0.39416054943730 0.32801421338865 15.999 > 25 27 O 0.18566090759779 0.89416054943730 0.32801421338865 15.999 > 25 28 O 0.68566090759779 0.89416054943730 0.32801421338865 15.999 > 25 29 O 0.35583945056270 0.18566090759779 0.07801421338865 15.999 > 29 30 O 0.85583945056270 0.18566090759779 0.07801421338865 15.999 > 29 31 O 0.35583945056270 0.68566090759779 0.07801421338865 15.999 > 29 32 O 0.85583945056270 0.68566090759779 0.07801421338865 15.999 > 29 33 O 0.39416054943730 0.31433909240221 0.67198578661135 15.999 > 1 34 O 0.89416054943730 0.31433909240221 0.67198578661135 15.999 > 1 35 O 0.39416054943730 0.81433909240221 0.67198578661135 15.999 > 1 36 O 0.89416054943730 0.81433909240221 0.67198578661135 15.999 > 1 37 O 0.31433909240221 0.35583945056270 0.92198578661135 15.999 > 5 38 O 0.81433909240221 0.35583945056270 0.92198578661135 15.999 > 5 39 O 0.31433909240221 0.85583945056270 0.92198578661135 15.999 > 5 40 O 0.81433909240221 0.85583945056270 0.92198578661135 15.999 > 5 41 O 0.18566090759779 0.14416054943730 0.92198578661135 15.999 > 9 42 O 0.68566090759779 0.14416054943730 0.92198578661135 15.999 > 9 43 O 0.18566090759779 0.64416054943730 0.92198578661135 15.999 > 9 44 O 0.68566090759779 0.64416054943730 0.92198578661135 15.999 > 9 45 O 0.10583945056270 0.18566090759779 0.67198578661135 15.999 > 13 46 O 0.60583945056270 0.18566090759779 0.67198578661135 15.999 > 13 47 O 0.10583945056270 0.68566090759779 0.67198578661135 15.999 > 13 48 O 0.60583945056270 0.68566090759779 0.67198578661135 15.999 > 13 49 O 0.39416054943730 0.06433909240221 0.57801421338865 15.999 > 17 50 O 0.89416054943730 0.06433909240221 0.57801421338865 15.999 > 17 51 O 0.39416054943730 0.56433909240221 0.57801421338865 15.999 > 17 52 O 0.89416054943730 0.56433909240221 0.57801421338865 15.999 > 17 53 O 0.06433909240221 0.35583945056270 0.82801421338865 15.999 > 21 54 O 0.56433909240221 0.35583945056270 0.82801421338865 15.999 > 21 55 O 0.06433909240221 0.85583945056270 0.82801421338865 15.999 > 21 56 O 0.56433909240221 0.85583945056270 0.82801421338865 15.999 > 21 57 O 0.43566090759779 0.14416054943730 0.82801421338865 15.999 > 25 58 O 0.93566090759779 0.14416054943730 0.82801421338865 15.999 > 25 59 O 0.43566090759779 0.64416054943730 0.82801421338865 15.999 > 25 60 O 0.93566090759779 0.64416054943730 0.82801421338865 15.999 > 25 61 O 0.10583945056270 0.43566090759779 0.57801421338865 15.999 > 29 62 O 0.60583945056270 0.43566090759779 0.57801421338865 15.999 > 29 63 O 0.10583945056270 0.93566090759779 0.57801421338865 15.999 > 29 64 O 0.60583945056270 0.93566090759779 0.57801421338865 15.999 > 29 65 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 65 66 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 65 67 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 65 68 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 65 69 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 69 70 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 69 71 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 69 72 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 69 73 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 65 74 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 65 75 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 65 76 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 65 77 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 69 78 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 69 79 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 69 80 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 69 81 I 0.25000000000000 0.00000000000000 0.25000000000000 126.904 > 81 82 I 0.75000000000000 0.00000000000000 0.25000000000000 126.904 > 81 83 I 0.25000000000000 0.50000000000000 0.25000000000000 126.904 > 81 84 I 0.75000000000000 0.50000000000000 0.25000000000000 126.904 > 81 85 I 0.25000000000000 0.25000000000000 0.00000000000000 126.904 > 85 86 I 0.75000000000000 0.25000000000000 0.00000000000000 126.904 > 85 87 I 0.25000000000000 0.75000000000000 0.00000000000000 126.904 > 85 88 I 0.75000000000000 0.75000000000000 0.00000000000000 126.904 > 85 89 I 0.00000000000000 0.25000000000000 0.75000000000000 126.904 > 81 90 I 0.50000000000000 0.25000000000000 0.75000000000000 126.904 > 81 91 I 0.00000000000000 0.75000000000000 0.75000000000000 126.904 > 81 92 I 0.50000000000000 0.75000000000000 0.75000000000000 126.904 > 81 93 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 85 94 I 0.50000000000000 0.00000000000000 0.50000000000000 126.904 > 85 95 I 0.00000000000000 0.50000000000000 0.50000000000000 126.904 > 85 96 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7058369 -0.0000010 0.0000000 0.0000010 2.7058369 0.0000000 0.0000000 0.0000000 2.8101717 -------------------------- Born effective charges -------------------------- 1 O -1.2151040 0.2604520 -0.2807187 0.2391245 -1.0402327 0.2358751 -0.3221300 0.2196521 -1.2222381 2 O -1.0402327 -0.2391245 0.2358751 -0.2604520 -1.2151040 0.2807187 0.2196521 0.3221300 -1.2222381 3 O -1.0402327 -0.2391245 -0.2358751 -0.2604520 -1.2151040 -0.2807187 -0.2196521 -0.3221300 -1.2222381 4 O -1.2151040 0.2604520 0.2807187 0.2391245 -1.0402327 -0.2358751 0.3221300 -0.2196521 -1.2222381 5 O -1.2151040 0.2604520 0.2807187 0.2391245 -1.0402327 -0.2358751 0.3221300 -0.2196521 -1.2222381 6 O -1.0402327 -0.2391245 -0.2358751 -0.2604520 -1.2151040 -0.2807187 -0.2196521 -0.3221300 -1.2222381 7 O -1.0402327 -0.2391245 0.2358751 -0.2604520 -1.2151040 0.2807187 0.2196521 0.3221300 -1.2222381 8 O -1.2151040 0.2604520 -0.2807187 0.2391245 -1.0402327 0.2358751 -0.3221300 0.2196521 -1.2222381 9 Rb 1.3966395 0.0580961 0.0000000 -0.0580961 1.3966395 0.0000000 0.0000000 -0.0000000 1.2804410 10 Rb 1.3966395 0.0580961 0.0000000 -0.0580961 1.3966395 0.0000000 0.0000000 -0.0000000 1.2804410 11 I 3.1140339 -0.1007510 0.0000000 0.1007510 3.1140339 0.0000000 0.0000000 -0.0000000 3.6085116 12 I 3.1140339 -0.1007510 0.0000000 0.1007510 3.1140339 0.0000000 0.0000000 -0.0000000 3.6085116 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xzy) -0.00000002 (xzy) -0.00000002 (xyz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 8 16 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 4 4 0 ] 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: 0.68, Number of G-points: 297, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/86) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 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 1.445 ( -0.000 0.000 0.000) 0.000 2.102 ( -0.000 0.000 -0.000) 0.000 2.102 ( -0.000 0.000 -0.000) 0.000 2.313 ( -0.000 0.000 0.000) 0.000 2.313 ( -0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 -0.000) 0.000 2.803 ( -0.000 0.000 0.000) 0.000 3.060 ( -0.000 0.000 -0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.179 ( -0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 4.355 ( 0.000 0.000 -0.000) 0.000 4.355 ( 0.000 0.000 -0.000) 0.000 7.158 ( -0.000 0.000 -0.000) 0.000 7.581 ( 0.000 0.000 -0.000) 0.000 8.092 ( -0.000 0.000 0.000) 0.000 8.294 ( 0.000 0.000 0.000) 0.000 8.637 ( -0.000 0.000 -0.000) 0.000 8.637 ( 0.000 0.000 0.000) 0.000 8.861 ( 0.000 0.000 0.000) 0.000 9.205 ( 0.000 0.000 -0.000) 0.000 9.205 ( 0.000 0.000 -0.000) 0.000 9.476 ( -0.000 0.000 0.000) 0.000 23.636 ( -0.000 0.000 0.000) 0.000 23.702 ( 0.000 0.000 -0.000) 0.000 24.344 ( -0.000 0.000 0.000) 0.000 24.519 ( -0.000 0.000 0.000) 0.000 24.519 ( 0.000 0.000 0.000) 0.000 24.638 ( -0.000 0.000 -0.000) 0.000 24.638 ( 0.000 0.000 0.000) 0.000 24.851 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/86) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 16.042 -1.194 -3.599) 16.484 0.850 ( 16.144 -9.788 7.094) 20.168 1.298 ( 19.959 5.406 12.127) 23.972 1.488 ( -2.227 2.201 2.551) 4.039 1.955 ( -4.474 4.643 -3.084) 7.147 2.176 ( 6.633 -4.202 -5.163) 9.397 2.236 ( -5.293 1.989 -3.145) 6.470 2.262 ( -5.495 -1.604 -3.501) 6.710 2.471 ( 1.155 -5.881 4.540) 7.519 2.694 ( 1.271 4.322 -6.195) 7.660 2.886 ( -3.034 2.961 0.890) 4.332 3.096 ( 0.553 0.892 0.307) 1.094 3.100 ( -1.466 1.785 1.444) 2.723 3.336 ( -0.577 -6.393 -0.782) 6.467 3.409 ( 0.953 -0.591 2.733) 2.954 3.775 ( 1.468 1.719 -4.129) 4.708 4.232 ( -4.141 1.205 -2.844) 5.166 4.369 ( 1.340 -0.806 -1.547) 2.200 7.247 ( 2.183 0.049 -0.514) 2.243 7.658 ( -3.986 -0.286 8.984) 9.833 7.960 ( -1.069 0.677 -6.587) 6.708 8.227 ( -5.158 0.442 6.002) 7.926 8.627 ( 0.153 -3.182 -0.204) 3.192 8.766 ( -0.269 1.141 -1.862) 2.201 9.161 ( -3.360 0.492 -2.545) 4.244 9.227 ( 0.494 -0.721 1.249) 1.524 9.422 ( 1.549 0.712 3.513) 3.905 9.627 ( 1.937 -0.161 0.770) 2.090 23.643 ( 0.195 0.115 0.173) 0.285 23.692 ( -0.266 -0.090 -0.292) 0.405 24.361 ( -2.254 0.253 5.714) 6.148 24.519 ( 1.163 -0.099 -3.266) 3.469 24.589 ( 2.891 -1.026 -4.531) 5.472 24.673 ( -0.024 1.630 3.834) 4.166 24.809 ( -2.256 -0.050 2.529) 3.389 25.495 ( -0.013 -0.452 -2.387) 2.430 ======================= Grid point 2 (3/86) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 0.000 0.000 -0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.478 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 -0.000 0.000) 0.000 1.751 ( 0.000 -0.000 0.000) 0.000 2.112 ( 0.000 -0.000 0.000) 0.000 2.174 ( 0.000 0.000 -0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 -0.000) 0.000 2.633 ( 0.000 -0.000 0.000) 0.000 2.813 ( 0.000 -0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 -0.000 -0.000) 0.000 3.498 ( 0.000 0.000 -0.000) 0.000 3.498 ( -0.000 -0.000 0.000) 0.000 3.739 ( 0.000 0.000 -0.000) 0.000 4.029 ( 0.000 -0.000 0.000) 0.000 4.384 ( 0.000 -0.000 0.000) 0.000 7.446 ( -0.000 -0.000 0.000) 0.000 7.452 ( 0.000 0.000 0.000) 0.000 7.919 ( 0.000 0.000 0.000) 0.000 8.160 ( 0.000 -0.000 -0.000) 0.000 8.642 ( 0.000 0.000 0.000) 0.000 8.759 ( 0.000 0.000 0.000) 0.000 9.014 ( 0.000 -0.000 0.000) 0.000 9.263 ( 0.000 0.000 0.000) 0.000 9.518 ( 0.000 -0.000 -0.000) 0.000 9.660 ( 0.000 0.000 0.000) 0.000 23.651 ( 0.000 0.000 0.000) 0.000 23.680 ( 0.000 -0.000 0.000) 0.000 24.428 ( 0.000 -0.000 -0.000) 0.000 24.492 ( 0.000 0.000 0.000) 0.000 24.542 ( 0.000 0.000 0.000) 0.000 24.728 ( 0.000 -0.000 0.000) 0.000 24.808 ( 0.000 0.000 0.000) 0.000 25.457 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 5 (4/86) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( -6.603 19.573 0.000) 20.657 0.479 ( 11.067 11.519 0.000) 15.974 0.942 ( 23.496 17.139 0.000) 29.083 1.458 ( 2.449 -1.016 0.000) 2.651 2.062 ( 0.881 -4.926 -0.000) 5.004 2.165 ( -1.068 5.133 0.000) 5.242 2.325 ( -5.686 -4.972 -0.000) 7.553 2.343 ( -1.637 3.928 0.000) 4.255 2.385 ( -2.425 -3.803 -0.000) 4.511 2.854 ( 1.288 2.344 0.000) 2.675 2.890 ( 9.969 -1.573 0.000) 10.092 3.061 ( -1.770 3.113 0.000) 3.581 3.148 ( 0.019 -9.124 -0.000) 9.124 3.342 ( -9.538 2.774 -0.000) 9.933 3.360 ( 0.282 -0.136 -0.000) 0.314 3.792 ( 1.444 0.537 0.000) 1.541 4.316 ( -0.295 -3.458 -0.000) 3.470 4.363 ( -1.152 1.646 0.000) 2.010 7.212 ( 2.430 2.508 0.000) 3.492 7.562 ( -0.851 -0.758 -0.000) 1.140 8.058 ( -0.860 -2.161 -0.000) 2.326 8.188 ( -4.502 -4.417 -0.000) 6.307 8.620 ( -2.331 0.954 -0.000) 2.518 8.801 ( -2.146 -2.869 -0.000) 3.582 9.236 ( -0.678 3.726 0.000) 3.787 9.274 ( 4.484 0.588 0.000) 4.523 9.420 ( 0.889 -1.390 -0.000) 1.650 9.495 ( 0.005 1.554 0.000) 1.554 23.639 ( 0.176 0.093 0.000) 0.199 23.698 ( -0.214 -0.172 -0.000) 0.274 24.309 ( -0.617 -1.005 -0.000) 1.180 24.545 ( 1.212 1.127 0.000) 1.655 24.603 ( 2.797 3.347 0.000) 4.362 24.658 ( 1.483 0.317 0.000) 1.516 24.813 ( -1.704 -1.738 -0.000) 2.434 25.491 ( -2.882 -2.185 -0.000) 3.616 ======================= Grid point 6 (5/86) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 15.426 -6.355 3.768) 17.104 1.051 ( 14.648 -0.248 2.363) 14.839 1.460 ( -5.184 2.238 -2.111) 6.028 1.716 ( 0.004 3.881 -2.772) 4.770 1.959 ( 2.126 1.684 10.132) 10.489 2.025 ( -8.352 -2.822 -2.183) 9.082 2.207 ( 6.810 -6.342 -3.860) 10.075 2.257 ( 0.635 3.350 -4.393) 5.561 2.389 ( 0.241 -3.123 1.161) 3.340 2.730 ( -3.678 -1.524 -2.062) 4.483 2.848 ( -5.210 0.137 -1.161) 5.339 3.029 ( -1.020 -6.200 -4.087) 7.496 3.090 ( -5.313 5.413 6.058) 9.707 3.316 ( 5.771 -1.600 1.592) 6.197 3.422 ( 2.538 1.463 4.436) 5.316 3.838 ( 2.300 0.038 -7.105) 7.468 4.187 ( -4.548 3.045 -2.465) 6.002 4.338 ( -0.378 -2.991 1.845) 3.534 7.349 ( 5.295 1.489 -1.732) 5.767 7.558 ( -4.996 0.240 4.049) 6.435 7.912 ( -0.957 -2.015 -1.876) 2.914 8.102 ( -2.103 -4.803 3.019) 6.051 8.568 ( 0.613 -2.039 -0.378) 2.162 8.731 ( -1.483 -2.790 1.065) 3.335 9.171 ( -1.786 5.513 -3.299) 6.669 9.279 ( 0.329 3.775 0.718) 3.857 9.477 ( 1.812 0.197 2.144) 2.814 9.627 ( 1.060 -2.224 0.458) 2.506 23.652 ( 0.329 0.088 -0.263) 0.431 23.683 ( -0.313 -0.064 0.083) 0.330 24.371 ( 1.938 1.212 2.652) 3.501 24.564 ( 0.982 0.727 -2.952) 3.194 24.609 ( -0.820 1.940 -5.490) 5.880 24.721 ( -1.161 1.974 4.657) 5.190 24.765 ( 0.259 -0.584 1.852) 1.959 25.410 ( -1.081 -5.796 -0.123) 5.897 ======================= Grid point 7 (6/86) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -13.535 3.927 -2.435) 14.302 1.327 ( -3.966 -1.633 -3.675) 5.649 1.410 ( 0.168 0.481 -3.115) 3.157 1.670 ( 0.644 1.232 -0.173) 1.401 1.728 ( 6.667 -6.191 4.591) 10.191 2.033 ( -5.245 0.649 0.119) 5.287 2.224 ( 1.239 0.661 -2.742) 3.080 2.311 ( -5.841 -0.360 2.273) 6.278 2.458 ( 4.674 -4.962 0.944) 6.882 2.637 ( -1.397 0.599 -1.070) 1.859 2.845 ( 2.586 -0.199 0.850) 2.730 2.890 ( 2.510 -0.564 3.493) 4.338 3.111 ( -1.004 -0.516 2.527) 2.768 3.477 ( -1.487 0.691 -3.925) 4.254 3.539 ( 1.285 -0.686 6.454) 6.617 3.677 ( -3.243 -0.123 -7.723) 8.378 4.100 ( 3.319 2.339 2.580) 4.811 4.348 ( -1.838 -1.592 3.041) 3.894 7.329 ( -4.748 1.199 -0.530) 4.926 7.613 ( 6.504 1.063 1.516) 6.763 7.891 ( -0.378 -2.678 -2.462) 3.658 8.151 ( 4.121 -4.450 -1.780) 6.321 8.611 ( 0.354 -2.780 0.470) 2.841 8.721 ( 0.375 -2.324 0.392) 2.386 9.117 ( 1.387 5.619 0.717) 5.832 9.312 ( 0.687 3.346 -1.195) 3.619 9.497 ( -1.519 0.171 -0.984) 1.818 9.633 ( -0.716 -2.086 0.171) 2.212 23.646 ( -0.045 -0.236 -0.359) 0.432 23.685 ( 0.064 0.246 0.305) 0.397 24.432 ( -0.265 -0.997 -5.376) 5.475 24.510 ( 0.679 2.525 2.157) 3.390 24.587 ( -0.396 3.303 2.302) 4.045 24.716 ( -0.597 -0.110 -0.714) 0.937 24.801 ( 1.201 -0.896 -1.207) 1.924 25.405 ( 0.026 -4.600 1.813) 4.944 ======================= Grid point 8 (7/86) ======================= q-point: ( 0.00 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( -4.881 6.192 -10.025) 12.754 0.528 ( -15.293 3.008 -7.618) 17.348 1.095 ( -14.615 19.167 -13.168) 27.466 1.512 ( 1.261 0.786 -5.369) 5.571 1.990 ( 3.293 1.233 6.789) 7.646 2.094 ( -5.347 1.079 5.950) 8.072 2.275 ( 4.435 -4.352 3.984) 7.382 2.353 ( 3.709 -1.745 0.147) 4.102 2.453 ( -3.144 -4.535 -5.498) 7.790 2.670 ( -3.190 7.130 9.822) 12.549 2.962 ( 3.703 2.149 1.911) 4.688 3.024 ( -3.021 0.372 0.743) 3.133 3.204 ( 8.609 -1.131 -3.645) 9.417 3.286 ( -5.561 -4.838 1.643) 7.552 3.400 ( -1.076 0.366 -3.664) 3.836 3.749 ( 0.243 0.954 4.174) 4.288 4.300 ( 2.230 0.360 2.001) 3.018 4.327 ( -1.472 -0.884 3.713) 4.091 7.245 ( 1.633 -1.552 -1.869) 2.927 7.713 ( 1.791 -2.037 -12.881) 13.164 7.946 ( 2.175 -1.222 8.101) 8.476 8.283 ( 4.487 -4.227 -6.234) 8.768 8.609 ( -0.735 -2.326 0.903) 2.601 8.768 ( 0.179 0.939 2.760) 2.921 9.180 ( -0.555 0.181 2.067) 2.148 9.276 ( -2.385 2.232 -1.016) 3.421 9.480 ( 0.312 1.903 1.353) 2.356 9.532 ( 0.208 -1.818 -5.322) 5.628 23.640 ( -0.057 0.118 -0.190) 0.231 23.695 ( 0.118 -0.177 0.301) 0.369 24.400 ( 3.566 -3.448 -6.878) 8.480 24.510 ( -1.228 0.776 2.292) 2.714 24.554 ( -3.166 2.483 3.873) 5.585 24.700 ( 0.074 1.705 -3.006) 3.457 24.837 ( 1.672 -1.647 -2.520) 3.443 25.455 ( 0.325 -0.840 3.311) 3.432 ======================= Grid point 9 (8/86) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( -2.858 18.071 0.000) 18.296 0.927 ( 9.179 10.232 0.000) 13.746 1.456 ( 3.662 -1.168 0.000) 3.843 1.692 ( 15.365 10.710 0.000) 18.729 1.910 ( -2.276 -10.241 -0.000) 10.490 2.014 ( -6.811 -3.126 -0.000) 7.495 2.175 ( -5.708 -3.978 -0.000) 6.957 2.371 ( -3.173 1.862 0.000) 3.679 2.389 ( 2.219 5.635 0.000) 6.056 2.706 ( -7.251 -17.920 -0.000) 19.332 2.911 ( -0.694 1.687 0.000) 1.824 2.948 ( 1.208 -4.080 -0.000) 4.255 3.254 ( 5.954 8.244 0.000) 10.169 3.319 ( -5.795 5.627 0.000) 8.078 3.326 ( -1.201 -2.234 -0.000) 2.536 3.865 ( 4.258 1.422 0.000) 4.489 4.196 ( -1.162 -6.496 -0.000) 6.599 4.356 ( -2.574 0.948 -0.000) 2.743 7.351 ( 3.747 4.275 0.000) 5.684 7.528 ( -0.794 -0.306 -0.000) 0.850 7.979 ( -2.062 -2.187 -0.000) 3.006 7.980 ( -4.823 -5.102 -0.000) 7.020 8.587 ( -2.024 0.377 -0.000) 2.059 8.681 ( -2.393 -3.399 -0.000) 4.156 9.327 ( 0.229 4.930 0.000) 4.936 9.367 ( 3.889 -0.507 0.000) 3.922 9.402 ( -0.080 -1.051 -0.000) 1.054 9.530 ( 0.597 0.967 0.000) 1.136 23.646 ( 0.440 -0.070 0.000) 0.445 23.688 ( -0.410 -0.127 -0.000) 0.429 24.311 ( 1.909 0.077 0.000) 1.911 24.611 ( 1.469 2.423 0.000) 2.834 24.687 ( -0.552 -1.334 -0.000) 1.444 24.730 ( 1.990 3.414 0.000) 3.951 24.740 ( 0.607 -1.049 -0.000) 1.212 25.340 ( -5.333 -3.831 -0.000) 6.566 ======================= Grid point 10 (9/86) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 14.391 -3.066 5.842) 15.831 1.284 ( -0.353 -1.502 0.137) 1.549 1.366 ( -1.132 1.571 -5.229) 5.576 1.614 ( -3.302 -0.293 0.807) 3.411 1.758 ( -8.936 -1.574 -0.312) 9.079 2.088 ( -0.805 -1.854 2.309) 3.069 2.144 ( 2.177 -9.440 -2.049) 9.903 2.254 ( 2.088 -2.887 -2.885) 4.584 2.419 ( 1.413 3.055 -0.209) 3.372 2.588 ( 1.477 -2.135 3.802) 4.604 2.793 ( -2.945 0.482 -2.742) 4.053 2.939 ( 0.519 -2.747 0.344) 2.816 3.098 ( -4.329 4.914 2.246) 6.923 3.289 ( 0.887 -3.487 2.829) 4.577 3.580 ( 2.584 3.610 1.619) 4.725 3.886 ( 2.287 -0.090 -9.930) 10.191 4.149 ( -4.448 1.963 -0.243) 4.868 4.249 ( -0.908 -3.190 4.985) 5.988 7.482 ( -2.587 2.338 -0.387) 3.509 7.506 ( 2.747 2.944 0.879) 4.121 7.864 ( 1.090 -2.996 -0.699) 3.264 7.962 ( 1.123 -6.680 0.948) 6.839 8.558 ( 0.892 -1.093 -1.056) 1.762 8.635 ( -0.510 -3.188 1.472) 3.548 9.257 ( -1.563 4.981 -1.417) 5.409 9.370 ( 0.911 2.705 -0.291) 2.869 9.501 ( 0.965 -0.210 1.236) 1.583 9.593 ( 0.085 -1.954 -0.013) 1.956 23.654 ( -0.186 -0.053 -0.565) 0.597 23.680 ( 0.169 -0.059 0.440) 0.475 24.464 ( 3.611 0.627 0.271) 3.675 24.533 ( -2.666 -0.031 -1.629) 3.125 24.686 ( -2.130 -0.041 2.518) 3.298 24.700 ( 0.950 4.965 -2.345) 5.573 24.806 ( 1.060 1.720 -0.238) 2.035 25.240 ( -0.362 -8.216 1.352) 8.334 ======================= Grid point 11 (10/86) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -4.891 7.920 -9.829) 13.538 1.034 ( -12.864 1.194 -8.092) 15.244 1.518 ( 4.771 -0.856 -0.140) 4.849 1.700 ( -1.768 1.457 1.867) 2.955 1.831 ( 6.596 2.259 1.505) 7.132 1.995 ( 1.652 -1.265 3.768) 4.305 2.193 ( -2.805 0.242 5.988) 6.617 2.228 ( -0.762 -2.040 -7.128) 7.453 2.413 ( -1.205 -3.872 3.105) 5.107 2.637 ( 2.621 0.352 -1.113) 2.869 2.875 ( 2.020 -1.437 3.859) 4.587 2.921 ( 0.434 -1.864 3.016) 3.572 3.142 ( 3.280 2.149 0.313) 3.934 3.421 ( -3.449 -0.880 -6.760) 7.640 3.541 ( -0.112 -0.052 4.323) 4.325 3.649 ( -1.124 2.079 -4.284) 4.893 4.219 ( 1.563 -0.040 5.800) 6.007 4.263 ( -0.925 0.079 1.854) 2.073 7.302 ( -2.337 2.944 -1.528) 4.057 7.724 ( 0.915 -1.570 6.777) 7.017 7.821 ( 3.480 -3.019 -8.617) 9.771 8.152 ( 5.883 -5.521 -2.432) 8.427 8.560 ( -0.147 -1.726 0.113) 1.736 8.713 ( 2.543 -1.575 -0.039) 2.991 9.196 ( -2.076 1.927 0.963) 2.992 9.373 ( -2.068 0.950 0.495) 2.329 9.498 ( -0.560 1.480 0.345) 1.619 9.570 ( 0.598 -0.689 -2.008) 2.205 23.643 ( 0.025 -0.063 0.056) 0.088 23.688 ( -0.053 -0.001 0.051) 0.073 24.415 ( 0.543 -0.542 -2.962) 3.060 24.531 ( -2.051 1.182 1.288) 2.695 24.591 ( -3.767 0.717 3.122) 4.944 24.739 ( 1.235 0.761 0.457) 1.521 24.859 ( 2.643 0.665 -5.790) 6.400 25.319 ( 2.575 -3.743 2.490) 5.181 ======================= Grid point 13 (11/86) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 0.668 14.635 0.000) 14.651 1.224 ( 3.014 2.927 0.000) 4.202 1.465 ( 1.413 -2.416 -0.000) 2.799 1.599 ( -6.128 -6.743 -0.000) 9.112 1.929 ( -3.426 1.457 -0.000) 3.723 1.960 ( -0.682 -4.786 -0.000) 4.834 1.986 ( -2.366 -8.312 -0.000) 8.642 2.244 ( 3.008 3.335 0.000) 4.491 2.387 ( -1.456 -5.638 -0.000) 5.823 2.542 ( 0.492 4.232 0.000) 4.261 2.876 ( -2.398 -1.343 -0.000) 2.748 2.879 ( -0.985 -1.821 -0.000) 2.070 3.249 ( -1.466 -1.283 -0.000) 1.948 3.277 ( -4.743 1.941 -0.000) 5.125 3.541 ( 5.705 6.538 0.000) 8.677 4.004 ( -2.260 -8.032 -0.000) 8.344 4.016 ( 5.227 2.593 0.000) 5.835 4.288 ( -3.928 -0.816 -0.000) 4.011 7.534 ( 3.525 5.392 0.000) 6.442 7.538 ( 0.881 1.470 0.000) 1.714 7.793 ( -2.563 -5.156 -0.000) 5.758 7.880 ( -3.629 -1.842 -0.000) 4.070 8.555 ( -0.596 -0.651 -0.000) 0.882 8.581 ( -1.655 -1.676 -0.000) 2.355 9.379 ( -0.611 -0.231 -0.000) 0.653 9.386 ( 0.896 -0.700 -0.000) 1.137 9.456 ( 2.026 3.013 0.000) 3.631 9.554 ( 0.380 0.085 0.000) 0.390 23.654 ( 0.743 -0.308 0.000) 0.804 23.676 ( -0.654 0.080 -0.000) 0.659 24.384 ( 3.895 0.600 0.000) 3.941 24.589 ( -3.226 -2.056 -0.000) 3.826 24.714 ( 1.560 4.651 0.000) 4.905 24.787 ( 3.564 -0.874 0.000) 3.669 24.815 ( 0.562 2.079 0.000) 2.154 25.122 ( -6.526 -4.655 -0.000) 8.016 ======================= Grid point 14 (12/86) ======================= q-point: ( 0.00 -0.75 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -1.730 3.331 -2.176) 4.339 1.270 ( 10.089 -2.273 2.700) 10.688 1.340 ( -2.010 -0.869 -5.969) 6.358 1.551 ( -2.688 -1.155 1.625) 3.347 1.725 ( 4.258 1.378 4.419) 6.289 1.943 ( -1.517 -2.328 3.617) 4.561 2.080 ( -1.564 -4.220 -4.704) 6.510 2.203 ( 4.755 -3.745 -2.509) 6.552 2.509 ( -1.722 2.034 1.052) 2.865 2.585 ( 0.184 -1.070 3.701) 3.857 2.766 ( 1.218 0.230 -2.937) 3.188 2.914 ( 0.594 -1.370 0.380) 1.541 3.130 ( -0.071 3.392 -0.866) 3.502 3.296 ( 3.013 -0.043 5.125) 5.945 3.648 ( -1.732 2.799 -4.778) 5.802 3.870 ( -1.240 -3.277 -4.264) 5.519 4.088 ( -3.221 0.134 3.603) 4.835 4.232 ( 1.865 1.235 2.533) 3.380 7.486 ( -3.149 4.335 -2.123) 5.763 7.610 ( -0.029 1.684 3.698) 4.064 7.790 ( 1.348 -5.178 -2.825) 6.051 7.930 ( 6.732 -4.464 -0.159) 8.079 8.542 ( -0.086 -0.617 -0.293) 0.688 8.606 ( 2.439 -1.917 0.688) 3.177 9.296 ( -2.210 2.428 -0.874) 3.397 9.389 ( -1.510 -0.218 1.701) 2.285 9.529 ( 0.681 0.543 -0.861) 1.225 9.562 ( 0.394 -0.773 -0.047) 0.869 23.645 ( -0.548 0.047 0.063) 0.553 23.684 ( 0.423 -0.185 -0.015) 0.462 24.445 ( -2.535 -1.165 0.210) 2.798 24.545 ( 1.843 -0.139 0.280) 1.870 24.649 ( -3.712 2.630 0.515) 4.579 24.771 ( -2.491 2.544 0.501) 3.595 24.911 ( 4.117 0.185 -5.019) 6.494 25.103 ( 3.711 -4.935 3.229) 6.968 ======================= Grid point 15 (13/86) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -4.350 9.794 -6.890) 12.740 1.158 ( 6.230 14.149 -8.314) 17.554 1.457 ( -1.593 -8.534 -2.037) 8.917 1.658 ( -1.405 -1.139 3.174) 3.653 1.964 ( 1.256 -8.552 3.495) 9.323 2.082 ( 4.868 8.192 3.557) 10.171 2.112 ( -0.218 -2.060 4.005) 4.509 2.223 ( -3.876 6.238 -3.986) 8.356 2.406 ( 6.170 0.450 -1.104) 6.284 2.694 ( -0.996 0.296 1.546) 1.863 2.808 ( 0.937 -5.797 2.809) 6.510 2.928 ( 1.146 0.742 5.578) 5.743 3.192 ( -1.872 -2.563 -3.334) 4.603 3.402 ( 3.603 1.947 -7.360) 8.423 3.524 ( -4.418 2.940 -5.046) 7.323 3.700 ( 2.749 0.227 5.515) 6.167 4.114 ( -3.102 -3.059 4.905) 6.560 4.348 ( 1.804 1.720 1.184) 2.759 7.343 ( -1.595 5.012 -1.190) 5.393 7.602 ( -0.622 -6.935 0.099) 6.964 7.891 ( 2.490 0.231 -0.128) 2.504 8.165 ( 4.702 -4.412 -3.113) 7.160 8.571 ( 2.734 0.841 -0.634) 2.930 8.738 ( 1.967 -0.831 0.364) 2.167 9.128 ( -5.101 -1.508 0.871) 5.390 9.285 ( -3.116 -0.098 0.100) 3.120 9.508 ( -0.399 1.062 -1.070) 1.559 9.633 ( 2.009 0.832 0.082) 2.176 23.646 ( 0.252 0.060 0.299) 0.395 23.684 ( -0.236 -0.039 -0.047) 0.244 24.427 ( 0.409 0.120 -1.508) 1.567 24.516 ( -0.334 -0.095 1.640) 1.676 24.522 ( -2.894 1.120 2.089) 3.741 24.765 ( -0.807 0.613 0.390) 1.086 24.834 ( -0.730 -2.904 -5.348) 6.129 25.392 ( 5.074 0.397 1.810) 5.402 ======================= Grid point 16 (14/86) ======================= q-point: ( 0.00 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 2.600 15.488 5.034) 16.491 1.239 ( -3.307 14.487 -4.644) 15.568 1.382 ( 0.540 -4.346 -0.078) 4.380 1.664 ( 5.873 5.738 -1.350) 8.321 1.758 ( -2.571 -3.571 -0.756) 4.465 2.054 ( -3.687 -1.385 1.957) 4.398 2.151 ( -0.605 -5.698 -2.554) 6.273 2.400 ( -1.457 4.779 5.135) 7.165 2.462 ( -2.763 -9.388 -0.770) 9.816 2.591 ( -2.583 2.412 -3.349) 4.869 2.856 ( 0.962 -2.142 0.390) 2.381 2.915 ( -0.270 -3.190 -0.276) 3.213 3.198 ( 0.816 2.770 5.221) 5.967 3.419 ( -0.230 1.183 -2.816) 3.063 3.505 ( 3.561 3.738 -4.666) 6.959 3.733 ( -2.506 0.218 8.331) 8.702 4.114 ( 0.180 -5.400 -1.246) 5.545 4.381 ( -0.963 -0.196 0.710) 1.213 7.351 ( 1.536 5.512 2.685) 6.320 7.580 ( 1.077 -4.361 -4.311) 6.226 7.891 ( -2.802 -1.541 1.912) 3.726 8.102 ( -3.922 -1.330 -2.836) 5.019 8.627 ( -2.628 -0.305 0.959) 2.814 8.714 ( -3.022 -0.786 -0.942) 3.262 9.156 ( 6.414 -2.526 2.934) 7.492 9.287 ( 3.385 -0.512 -1.218) 3.634 9.467 ( 0.100 2.624 -2.168) 3.405 9.628 ( -2.270 0.925 -0.416) 2.486 23.641 ( -0.170 -0.032 -0.167) 0.240 23.689 ( 0.076 -0.124 0.102) 0.178 24.334 ( -0.108 0.377 -3.997) 4.016 24.558 ( 2.479 -0.393 2.481) 3.529 24.635 ( 1.091 -1.792 1.918) 2.843 24.704 ( 1.843 2.316 -0.555) 3.012 24.775 ( -0.745 0.970 -1.065) 1.622 25.428 ( -5.156 -1.210 0.525) 5.322 ======================= Grid point 17 (15/86) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -2.650 -6.758 -0.000) 7.259 1.150 ( 2.650 6.758 0.000) 7.259 1.451 ( 0.139 -2.237 -0.000) 2.241 1.451 ( -0.139 2.237 0.000) 2.241 1.811 ( 4.292 -4.002 -0.000) 5.868 1.811 ( -4.292 4.002 0.000) 5.868 2.133 ( -6.234 -6.303 -0.000) 8.865 2.133 ( 6.234 6.303 0.000) 8.865 2.502 ( -4.591 -4.004 -0.000) 6.092 2.502 ( 4.591 4.004 0.000) 6.092 2.839 ( -0.238 -0.695 -0.000) 0.735 2.839 ( 0.238 0.695 0.000) 0.735 3.232 ( -0.752 -0.202 -0.000) 0.779 3.232 ( 0.752 0.202 0.000) 0.779 3.780 ( -3.491 -7.448 -0.000) 8.226 3.780 ( 3.491 7.448 0.000) 8.226 4.168 ( -4.566 -1.968 -0.000) 4.971 4.168 ( 4.566 1.968 0.000) 4.971 7.620 ( -3.472 -0.841 -0.000) 3.572 7.620 ( 3.472 0.841 0.000) 3.572 7.745 ( -5.695 -0.829 -0.000) 5.755 7.745 ( 5.695 0.829 0.000) 5.755 8.544 ( -0.622 0.219 -0.000) 0.659 8.544 ( 0.622 -0.219 0.000) 0.659 9.376 ( 0.432 -0.988 -0.000) 1.078 9.376 ( -0.432 0.988 0.000) 1.078 9.537 ( -0.836 -1.491 -0.000) 1.709 9.537 ( 0.836 1.491 0.000) 1.709 23.664 ( -0.841 0.298 -0.000) 0.892 23.664 ( 0.841 -0.298 0.000) 0.892 24.483 ( -3.768 -1.056 -0.000) 3.913 24.483 ( 3.768 1.056 0.000) 3.913 24.823 ( 3.665 -3.765 -0.000) 5.254 24.823 ( -3.665 3.765 0.000) 5.254 24.897 ( -6.129 -3.094 -0.000) 6.866 24.897 ( 6.129 3.094 0.000) 6.866 ======================= Grid point 19 (16/86) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 1.976 -4.105 -1.676) 4.854 1.288 ( -0.128 -3.795 -2.150) 4.364 1.455 ( 5.130 -0.374 -1.923) 5.492 1.470 ( 1.203 3.070 -0.936) 3.427 1.821 ( -1.751 -2.066 -2.799) 3.895 1.985 ( 6.421 5.552 4.375) 9.550 2.020 ( 2.010 4.139 4.878) 6.705 2.305 ( -4.518 -7.317 2.672) 9.005 2.344 ( 5.742 2.378 -2.891) 6.855 2.648 ( 0.626 -0.354 2.563) 2.662 2.788 ( -0.376 1.338 -3.506) 3.772 2.917 ( -0.280 1.184 0.831) 1.473 3.208 ( 2.078 0.330 -3.325) 3.935 3.380 ( 3.699 0.691 3.359) 5.044 3.630 ( -1.725 -1.972 -0.340) 2.642 3.755 ( -3.253 -1.177 -7.187) 7.976 4.048 ( -1.848 2.179 5.025) 5.781 4.322 ( 2.459 1.733 0.566) 3.061 7.494 ( -1.960 -1.425 -1.083) 2.654 7.548 ( -3.384 0.843 -0.784) 3.574 7.798 ( 3.595 0.108 2.155) 4.192 8.008 ( 6.545 -2.299 -1.050) 7.016 8.559 ( 1.654 0.883 -0.525) 1.947 8.639 ( 3.458 -0.794 0.852) 3.649 9.257 ( -5.402 1.187 -1.616) 5.763 9.336 ( -2.926 0.628 1.282) 3.256 9.517 ( -0.292 -1.473 0.686) 1.651 9.590 ( 2.279 -0.290 -0.023) 2.297 23.639 ( -0.197 0.143 0.199) 0.315 23.688 ( 0.164 -0.055 -0.018) 0.174 24.371 ( -1.533 -1.447 2.667) 3.400 24.574 ( -0.227 1.236 -1.938) 2.310 24.629 ( -4.180 3.323 0.172) 5.343 24.751 ( -0.946 -0.413 1.784) 2.061 24.855 ( -0.318 -5.245 -3.759) 6.460 25.249 ( 8.136 1.892 1.027) 8.416 ======================= Grid point 35 (17/86) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( -16.344 0.172 -0.000) 16.345 0.387 ( -18.241 18.416 0.000) 25.920 0.599 ( -27.769 -11.548 -0.000) 30.074 1.456 ( -0.896 -1.802 -0.000) 2.013 2.079 ( 2.512 -2.560 -0.000) 3.586 2.140 ( -3.517 2.611 0.000) 4.380 2.344 ( -2.780 3.615 0.000) 4.560 2.390 ( 5.844 0.703 0.000) 5.886 2.422 ( 3.697 -0.895 0.000) 3.803 2.790 ( -0.444 -5.540 -0.000) 5.558 2.829 ( -1.855 0.366 -0.000) 1.891 3.072 ( -1.419 1.864 0.000) 2.343 3.135 ( 4.164 -2.263 -0.000) 4.739 3.359 ( -0.831 -0.129 -0.000) 0.841 3.449 ( 3.323 3.332 0.000) 4.706 3.782 ( -1.495 -0.278 -0.000) 1.521 4.330 ( 2.373 -1.123 -0.000) 2.625 4.365 ( -0.892 1.025 0.000) 1.359 7.186 ( -2.621 0.020 -0.000) 2.621 7.571 ( 0.950 0.025 0.000) 0.950 8.093 ( -0.140 -0.890 -0.000) 0.901 8.237 ( 5.205 0.033 0.000) 5.205 8.634 ( 0.247 2.082 0.000) 2.097 8.832 ( 2.286 -0.275 0.000) 2.303 9.206 ( -0.113 1.250 0.000) 1.255 9.256 ( -4.250 -1.041 -0.000) 4.376 9.331 ( 5.548 -0.784 0.000) 5.603 9.552 ( -3.920 0.269 -0.000) 3.929 23.637 ( -0.146 -0.021 -0.000) 0.147 23.700 ( 0.201 0.011 0.000) 0.202 24.321 ( 1.586 -0.114 0.000) 1.590 24.535 ( -1.472 -0.128 -0.000) 1.478 24.565 ( -3.646 0.262 -0.000) 3.655 24.629 ( 0.832 -0.558 -0.000) 1.002 24.831 ( 1.844 -0.016 0.000) 1.844 25.538 ( 0.641 0.316 0.000) 0.714 ======================= Grid point 36 (18/86) ======================= q-point: ( 0.06 0.19 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 9.019 2.751 6.635) 11.529 0.516 ( 15.048 -8.212 10.271) 19.984 0.854 ( 21.229 3.704 18.664) 28.508 1.514 ( -0.602 0.846 6.078) 6.166 2.008 ( -0.743 2.300 -7.577) 7.953 2.049 ( 4.600 -2.230 -7.221) 8.847 2.338 ( -1.541 -0.942 -3.163) 3.642 2.367 ( -5.120 1.946 -2.535) 6.035 2.454 ( -0.083 -3.967 5.991) 7.186 2.591 ( 8.811 2.258 -6.484) 11.170 2.959 ( -3.466 1.745 -1.719) 4.245 3.033 ( 0.063 -0.280 -0.904) 0.949 3.193 ( -3.449 0.501 5.296) 6.340 3.340 ( 2.004 -1.885 -4.444) 5.226 3.388 ( 1.038 -0.128 2.600) 2.803 3.746 ( 1.210 0.345 -3.553) 3.769 4.297 ( -1.989 0.415 -3.594) 4.129 4.335 ( 1.576 -0.351 -3.186) 3.572 7.283 ( -6.837 0.039 2.974) 7.456 7.734 ( -3.747 -0.088 13.823) 14.322 7.976 ( -0.536 0.505 -8.228) 8.261 8.336 ( -4.518 0.213 6.629) 8.025 8.627 ( -0.059 -2.124 -0.643) 2.220 8.741 ( 3.766 1.044 -5.362) 6.635 9.202 ( -0.756 0.646 -0.315) 1.043 9.219 ( 0.197 -0.842 1.275) 1.541 9.436 ( -2.685 0.512 1.791) 3.268 9.580 ( 1.834 -0.237 1.676) 2.496 23.640 ( 0.114 0.016 0.245) 0.271 23.696 ( -0.185 -0.019 -0.347) 0.394 24.457 ( -6.307 0.241 6.031) 8.730 24.501 ( -0.869 -0.581 -0.083) 1.049 24.521 ( 2.662 -0.257 -2.994) 4.014 24.678 ( -0.334 0.906 3.613) 3.740 24.855 ( -1.733 0.014 2.332) 2.905 25.462 ( 4.077 -0.207 -5.356) 6.734 ======================= Grid point 37 (19/86) ======================= q-point: ( 0.06 0.44 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 13.012 -0.364 3.456) 13.468 1.298 ( 11.861 -5.260 6.563) 14.540 1.415 ( -8.779 1.748 2.889) 9.406 1.641 ( 2.177 -0.505 0.154) 2.240 1.885 ( -7.385 7.405 -3.647) 11.076 2.060 ( 5.219 3.052 -2.848) 6.683 2.173 ( -2.354 -3.772 4.054) 6.017 2.258 ( 9.108 -4.356 -5.002) 11.267 2.534 ( -2.007 -2.961 3.036) 4.693 2.619 ( 0.889 2.822 -2.928) 4.162 2.814 ( -1.886 -0.038 -0.984) 2.128 2.949 ( -2.335 0.918 -8.416) 8.782 3.136 ( -1.706 2.306 3.355) 4.414 3.460 ( 2.904 -0.293 5.300) 6.050 3.501 ( 0.014 -3.231 3.453) 4.729 3.719 ( 1.599 1.552 -1.948) 2.960 4.072 ( -3.408 0.280 -4.051) 5.301 4.366 ( 1.750 0.062 -2.345) 2.927 7.322 ( 4.788 0.423 0.937) 4.897 7.599 ( -7.015 -0.275 -0.783) 7.064 7.918 ( -0.255 -0.054 1.134) 1.163 8.209 ( -4.321 0.635 2.654) 5.111 8.638 ( 0.413 -1.802 0.349) 1.881 8.747 ( 0.927 0.625 -1.091) 1.562 9.053 ( -3.413 0.732 -0.455) 3.520 9.261 ( 0.158 -0.980 1.003) 1.411 9.500 ( 1.576 0.353 1.106) 1.957 9.656 ( 0.564 -0.006 -0.449) 0.721 23.650 ( 0.090 -0.019 0.164) 0.188 23.681 ( -0.095 -0.040 -0.279) 0.298 24.438 ( -1.161 -0.757 4.553) 4.759 24.482 ( 0.883 0.770 -1.890) 2.224 24.536 ( 0.682 -1.846 -3.189) 3.748 24.732 ( -0.189 1.563 1.831) 2.415 24.821 ( -1.450 0.753 1.888) 2.497 25.453 ( 0.489 -0.349 -2.101) 2.185 ======================= Grid point 38 (20/86) ======================= q-point: ( 0.06 -0.31 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -15.558 2.461 5.504) 16.685 1.180 ( -15.167 8.726 -5.190) 18.251 1.404 ( 5.739 -2.498 1.498) 6.436 1.626 ( -7.718 -3.117 -1.931) 8.545 1.856 ( 2.069 -5.866 -5.526) 8.320 2.109 ( 7.748 2.536 1.512) 8.291 2.160 ( 1.166 -3.972 3.459) 5.395 2.344 ( -7.521 5.239 3.510) 9.815 2.470 ( 2.215 2.862 -3.388) 4.957 2.681 ( 1.708 -4.461 2.770) 5.522 2.826 ( 2.318 -0.572 0.787) 2.514 2.985 ( 5.693 -4.642 -5.181) 8.989 3.154 ( -0.527 3.842 5.051) 6.368 3.377 ( -4.768 5.044 -2.937) 7.537 3.431 ( -1.264 1.153 -2.429) 2.972 3.808 ( -1.578 -3.072 5.339) 6.358 4.130 ( 5.341 -1.873 1.786) 5.935 4.380 ( 0.389 1.007 -0.468) 1.176 7.334 ( -5.482 0.041 2.130) 5.881 7.563 ( 5.054 0.607 -3.979) 6.461 7.927 ( 1.938 -0.568 1.525) 2.531 8.153 ( 1.434 -0.382 -2.685) 3.068 8.634 ( -0.478 2.798 0.003) 2.839 8.755 ( 0.601 -0.625 -0.371) 0.944 9.085 ( 3.360 -1.099 2.590) 4.383 9.240 ( -0.805 0.428 -1.002) 1.354 9.471 ( -2.581 -0.335 -1.849) 3.192 9.652 ( -0.465 0.036 -0.503) 0.686 23.647 ( -0.193 -0.311 -0.106) 0.381 23.686 ( 0.276 0.201 0.181) 0.386 24.347 ( -0.646 -0.966 -3.740) 3.916 24.535 ( -0.241 -0.648 2.753) 2.838 24.619 ( 0.557 1.229 4.949) 5.130 24.682 ( -1.277 -0.663 -2.865) 3.205 24.780 ( 0.164 0.346 -2.572) 2.600 25.480 ( 1.181 0.494 0.747) 1.482 ======================= Grid point 40 (21/86) ======================= q-point: ( 0.06 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 11.579 -2.987 11.127) 16.335 0.749 ( 13.868 4.732 1.694) 14.750 1.476 ( 12.396 7.249 7.501) 16.201 1.534 ( 4.032 3.519 1.076) 5.458 2.035 ( -1.918 -1.738 -3.438) 4.303 2.079 ( 1.116 -1.875 -0.241) 2.196 2.175 ( -4.521 -3.660 -4.042) 7.083 2.286 ( -3.665 0.557 -3.778) 5.293 2.387 ( -0.878 -0.521 3.222) 3.380 2.757 ( 1.219 0.914 -7.382) 7.538 2.961 ( -3.430 1.214 -2.239) 4.273 3.060 ( -1.312 -5.426 -4.195) 6.983 3.161 ( 1.614 -0.717 3.220) 3.672 3.213 ( -1.558 3.051 5.963) 6.877 3.401 ( 0.091 0.110 3.397) 3.400 3.787 ( 2.395 -0.579 -5.106) 5.669 4.269 ( -3.138 1.890 -2.987) 4.727 4.331 ( 0.842 -2.590 -0.525) 2.774 7.259 ( 2.840 1.279 -0.932) 3.251 7.651 ( -3.801 -0.320 9.027) 9.800 7.929 ( -0.636 -3.234 -6.447) 7.241 8.181 ( -4.952 -4.244 5.661) 8.636 8.572 ( -1.019 -0.859 -0.603) 1.463 8.760 ( -1.188 -2.093 0.029) 2.407 9.187 ( 0.112 2.429 -3.165) 3.991 9.296 ( -0.817 4.912 -0.038) 4.979 9.451 ( -0.241 2.139 3.368) 3.998 9.584 ( 3.031 -3.538 1.131) 4.795 23.645 ( 0.286 0.039 0.006) 0.289 23.690 ( -0.301 -0.077 -0.168) 0.353 24.356 ( -0.602 -0.509 4.374) 4.445 24.535 ( 1.477 1.185 -3.099) 3.632 24.602 ( 1.612 2.516 -4.624) 5.506 24.724 ( 0.701 2.381 3.151) 4.011 24.792 ( -2.356 -1.544 3.028) 4.136 25.433 ( -1.124 -4.569 -1.287) 4.878 ======================= Grid point 41 (22/86) ======================= q-point: ( 0.06 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 7.676 1.970 2.206) 8.227 1.240 ( -9.731 1.900 0.235) 9.917 1.443 ( 11.756 -3.991 4.416) 13.177 1.590 ( -4.667 -2.812 -0.889) 5.521 1.779 ( -7.443 0.010 -1.643) 7.622 2.099 ( -0.316 0.173 -0.712) 0.798 2.218 ( 1.990 1.043 -5.548) 5.985 2.323 ( 4.612 -6.196 -0.603) 7.747 2.406 ( -1.171 -3.707 2.480) 4.612 2.678 ( -1.822 2.043 -0.447) 2.774 2.757 ( 2.334 -3.510 0.498) 4.244 2.910 ( -2.191 2.161 -2.338) 3.865 3.143 ( -1.793 0.768 5.207) 5.561 3.447 ( 2.495 -3.572 3.290) 5.460 3.559 ( -0.697 3.797 3.471) 5.191 3.706 ( 0.312 -1.616 -6.950) 7.142 4.068 ( -0.698 2.810 -1.531) 3.275 4.367 ( 0.033 -1.669 0.940) 1.916 7.450 ( -4.615 0.697 0.320) 4.678 7.474 ( 4.528 1.841 0.778) 4.950 7.898 ( 0.068 -1.913 -1.177) 2.247 8.109 ( -0.454 -4.684 0.732) 4.763 8.594 ( 1.179 -2.999 0.737) 3.306 8.722 ( -0.517 -3.068 0.084) 3.112 9.106 ( -0.379 6.809 -0.380) 6.830 9.295 ( 0.841 2.737 -0.741) 2.957 9.517 ( -0.290 0.007 0.181) 0.342 9.640 ( -0.051 -1.829 0.009) 1.830 23.647 ( 0.020 -0.254 -0.428) 0.498 23.684 ( 0.034 0.253 0.228) 0.342 24.437 ( 0.295 0.142 -3.737) 3.751 24.498 ( -0.223 1.193 1.528) 1.951 24.565 ( 1.954 2.485 -0.393) 3.186 24.753 ( -2.184 1.966 1.582) 3.337 24.792 ( -0.326 -1.361 0.798) 1.611 25.401 ( 0.364 -5.143 0.187) 5.159 ======================= Grid point 43 (23/86) ======================= q-point: ( 0.06 -0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -16.004 2.780 2.787) 16.481 0.889 ( -17.873 -3.134 -7.923) 19.800 1.404 ( -13.428 11.869 -9.643) 20.351 1.471 ( 1.789 2.182 -3.072) 4.171 1.889 ( 6.224 -1.389 3.628) 7.337 2.145 ( 5.819 -5.243 3.982) 8.786 2.227 ( -3.031 -1.480 2.879) 4.435 2.288 ( 0.173 1.544 2.826) 3.224 2.526 ( -3.501 -3.274 -5.296) 7.143 2.646 ( 5.883 1.684 7.383) 9.589 2.897 ( 2.077 2.971 0.182) 3.630 3.021 ( 7.180 -4.553 -4.192) 9.480 3.115 ( -4.598 1.766 4.088) 6.401 3.381 ( -2.914 -0.911 0.789) 3.153 3.437 ( -2.604 0.787 -5.583) 6.211 3.738 ( 0.606 -0.769 6.142) 6.220 4.224 ( 4.694 0.315 0.419) 4.724 4.365 ( -1.554 -1.115 2.633) 3.254 7.258 ( -2.863 1.306 1.307) 3.408 7.661 ( 3.210 -0.165 -9.454) 9.986 7.913 ( 0.971 -3.071 6.812) 7.535 8.177 ( 5.101 -3.787 -5.617) 8.480 8.625 ( -0.506 -2.588 1.057) 2.841 8.741 ( 1.680 -1.605 0.021) 2.323 9.195 ( 0.378 3.183 4.324) 5.382 9.299 ( 0.290 4.254 -1.197) 4.429 9.432 ( 0.362 2.191 -3.574) 4.208 9.590 ( -2.760 -3.404 -1.140) 4.528 23.641 ( -0.025 0.010 -0.137) 0.140 23.692 ( 0.136 -0.070 0.188) 0.242 24.346 ( 1.522 -0.764 -5.001) 5.283 24.542 ( -1.594 1.495 2.653) 3.437 24.628 ( -3.228 2.529 4.460) 6.059 24.680 ( 1.107 2.259 -2.835) 3.790 24.793 ( 2.090 -1.517 -2.462) 3.568 25.446 ( 0.575 -4.466 1.507) 4.749 ======================= Grid point 44 (24/86) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -11.859 22.809 0.000) 25.708 0.761 ( 6.324 14.520 0.000) 15.837 1.294 ( 16.213 16.048 0.000) 22.812 1.439 ( 2.548 -0.689 0.000) 2.639 1.925 ( -1.295 -8.003 -0.000) 8.107 2.183 ( -7.038 -5.070 -0.000) 8.673 2.266 ( -2.671 -4.390 -0.000) 5.139 2.334 ( 2.980 4.914 0.000) 5.747 2.447 ( -3.363 4.886 0.000) 5.931 2.748 ( 3.982 -11.691 -0.000) 12.351 2.901 ( 1.683 1.677 0.000) 2.376 2.938 ( -2.223 -6.645 -0.000) 7.007 3.171 ( 1.694 5.890 0.000) 6.129 3.356 ( -1.602 -0.113 -0.000) 1.606 3.422 ( -2.382 2.645 0.000) 3.559 3.806 ( 0.915 0.987 0.000) 1.346 4.219 ( -1.310 -5.688 -0.000) 5.837 4.391 ( -0.705 0.744 0.000) 1.025 7.289 ( 2.133 4.720 0.000) 5.179 7.540 ( -0.328 -1.328 -0.000) 1.368 8.039 ( -3.490 0.242 -0.000) 3.498 8.065 ( -2.987 -6.879 -0.000) 7.500 8.638 ( -2.170 0.517 -0.000) 2.231 8.738 ( -2.905 -2.623 -0.000) 3.914 9.279 ( 4.236 -0.060 0.000) 4.236 9.304 ( 7.182 -6.022 -0.000) 9.373 9.335 ( -0.824 5.084 0.000) 5.150 9.579 ( -3.333 3.339 0.000) 4.718 23.640 ( 0.083 0.033 0.000) 0.089 23.694 ( -0.157 -0.195 -0.000) 0.250 24.291 ( 0.153 -0.512 -0.000) 0.534 24.586 ( 0.809 2.686 0.000) 2.805 24.636 ( 3.356 -1.945 -0.000) 3.878 24.684 ( 2.243 4.050 0.000) 4.629 24.762 ( -1.388 -2.905 -0.000) 3.219 25.459 ( -5.326 -1.181 -0.000) 5.456 ======================= Grid point 45 (25/86) ======================= q-point: ( 0.06 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 10.714 2.744 9.963) 14.886 1.123 ( 9.595 5.305 -0.376) 10.970 1.478 ( -3.334 -0.774 -1.921) 3.925 1.726 ( -6.746 -3.781 -1.768) 7.933 1.903 ( -0.087 -2.331 -1.127) 2.591 2.037 ( -1.039 -2.728 -0.108) 2.921 2.088 ( 4.602 -0.875 3.520) 5.859 2.266 ( -2.723 -3.727 -4.331) 6.330 2.400 ( -0.034 3.154 -1.478) 3.483 2.592 ( -2.348 -7.284 2.559) 8.070 2.863 ( -2.710 0.683 -1.984) 3.427 2.935 ( -0.558 -3.330 -0.641) 3.437 3.201 ( -4.289 3.768 0.818) 5.767 3.272 ( 0.313 -1.191 0.606) 1.372 3.502 ( 4.386 4.935 6.762) 9.450 3.828 ( 3.063 -0.635 -10.321) 10.784 4.230 ( -2.209 -0.565 2.550) 3.420 4.268 ( -1.755 -2.085 -0.778) 2.834 7.397 ( 4.931 3.110 -1.848) 6.116 7.578 ( -4.028 1.706 4.453) 6.242 7.846 ( 0.489 -4.095 -2.602) 4.877 7.992 ( -3.436 -5.049 2.784) 6.712 8.549 ( -0.252 -0.304 -0.927) 1.008 8.659 ( -1.618 -3.497 1.432) 4.111 9.275 ( 0.326 4.099 -3.540) 5.426 9.366 ( -0.859 3.529 0.454) 3.661 9.482 ( 0.578 0.343 2.882) 2.959 9.572 ( 1.980 -2.493 0.079) 3.184 23.652 ( 0.361 -0.022 -0.468) 0.591 23.682 ( -0.305 -0.099 0.340) 0.467 24.389 ( 3.074 0.506 1.688) 3.543 24.576 ( -0.855 0.889 -2.572) 2.853 24.685 ( 0.078 4.002 -4.104) 5.732 24.719 ( -1.128 -0.632 3.616) 3.840 24.790 ( 1.175 1.599 1.063) 2.251 25.266 ( -2.381 -7.146 0.722) 7.567 ======================= Grid point 46 (26/86) ======================= q-point: ( 0.06 -0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -11.317 3.448 -3.746) 12.410 1.274 ( -6.375 -2.877 -5.129) 8.673 1.408 ( 2.642 -0.825 1.341) 3.076 1.616 ( 9.358 -2.985 3.660) 10.483 1.724 ( 1.279 2.955 2.152) 3.873 2.048 ( -4.378 -0.821 1.055) 4.577 2.186 ( 1.368 -5.101 3.703) 6.451 2.234 ( 2.360 -4.682 -6.390) 8.266 2.415 ( 0.863 0.943 -0.517) 1.379 2.636 ( -2.816 -0.341 -1.374) 3.152 2.790 ( 4.731 -2.044 2.090) 5.561 2.928 ( -0.428 0.478 0.738) 0.978 3.113 ( -0.497 0.993 3.624) 3.790 3.430 ( 2.812 -4.179 0.743) 5.091 3.559 ( -2.975 3.197 4.799) 6.489 3.711 ( -2.918 2.075 -9.236) 9.906 4.149 ( 3.278 2.054 1.824) 4.277 4.303 ( -1.515 -2.596 2.780) 4.095 7.375 ( -4.590 3.207 -0.310) 5.608 7.646 ( 5.723 2.159 2.224) 6.508 7.810 ( -1.590 -4.853 -3.356) 6.111 8.041 ( 4.527 -5.730 -0.958) 7.365 8.562 ( 0.125 -1.747 0.159) 1.758 8.663 ( 1.823 -2.819 -0.164) 3.362 9.229 ( -0.959 4.354 1.226) 4.624 9.380 ( 0.937 2.622 -0.731) 2.879 9.510 ( -0.645 0.987 -0.217) 1.199 9.579 ( -0.885 -2.632 -0.813) 2.893 23.644 ( -0.086 0.017 -0.153) 0.176 23.688 ( 0.089 -0.072 0.072) 0.136 24.419 ( -0.777 -0.071 -3.786) 3.865 24.553 ( 0.346 1.392 1.827) 2.323 24.667 ( -2.646 2.605 2.877) 4.697 24.717 ( 0.311 1.255 0.606) 1.428 24.800 ( 2.041 0.828 -3.573) 4.197 25.279 ( 1.353 -6.890 1.339) 7.148 ======================= Grid point 48 (27/86) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -8.594 19.889 0.000) 21.667 1.146 ( 4.033 9.932 0.000) 10.720 1.412 ( 2.662 -2.751 -0.000) 3.829 1.707 ( -2.975 -8.626 -0.000) 9.125 1.895 ( 10.668 7.072 0.000) 12.799 1.947 ( -4.300 -2.526 -0.000) 4.987 2.072 ( -4.424 -5.359 -0.000) 6.949 2.306 ( -8.316 -10.715 -0.000) 13.564 2.436 ( -2.676 -3.425 -0.000) 4.346 2.523 ( 1.430 6.115 0.000) 6.280 2.882 ( 0.776 -2.222 -0.000) 2.353 2.923 ( -1.290 -0.655 -0.000) 1.447 3.289 ( -2.688 -1.142 -0.000) 2.921 3.349 ( 1.135 -0.507 0.000) 1.244 3.453 ( -0.127 8.744 0.000) 8.745 3.905 ( 4.993 2.259 0.000) 5.480 4.044 ( -1.666 -7.743 -0.000) 7.920 4.355 ( -2.444 -1.036 -0.000) 2.654 7.458 ( 3.312 5.623 0.000) 6.525 7.521 ( 0.708 -0.441 -0.000) 0.834 7.861 ( -3.355 -5.818 -0.000) 6.716 7.970 ( -4.693 1.157 -0.000) 4.834 8.585 ( -2.220 -0.654 -0.000) 2.315 8.630 ( -3.003 -1.267 -0.000) 3.260 9.336 ( 4.987 -3.512 -0.000) 6.100 9.346 ( 3.059 -1.224 0.000) 3.294 9.430 ( 0.261 4.425 0.000) 4.433 9.572 ( -2.213 1.740 0.000) 2.815 23.642 ( 0.355 -0.251 -0.000) 0.435 23.687 ( -0.336 0.014 -0.000) 0.337 24.318 ( 2.226 0.703 0.000) 2.334 24.640 ( -0.803 -2.550 -0.000) 2.673 24.676 ( 1.672 3.402 0.000) 3.791 24.699 ( 3.466 -2.835 -0.000) 4.477 24.802 ( 1.092 3.592 0.000) 3.754 25.282 ( -8.078 -2.068 -0.000) 8.338 ======================= Grid point 49 (28/86) ======================= q-point: ( 0.06 0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 8.610 3.853 5.832) 11.090 1.244 ( -1.323 -2.419 0.175) 2.763 1.373 ( -2.440 -0.081 -5.389) 5.917 1.570 ( 0.356 -4.913 0.826) 4.994 1.772 ( -7.695 2.578 1.761) 8.305 1.967 ( -1.039 -6.339 3.159) 7.158 2.016 ( 6.032 -2.213 -3.684) 7.406 2.191 ( -2.328 -4.655 -5.961) 7.913 2.474 ( 4.139 3.322 4.485) 6.948 2.592 ( 0.123 0.899 3.027) 3.160 2.787 ( -3.509 -0.389 -2.705) 4.448 2.881 ( 1.746 -2.975 0.004) 3.449 3.177 ( -3.281 2.804 -0.947) 4.419 3.256 ( 0.718 -0.509 2.484) 2.635 3.660 ( 0.946 4.326 0.948) 4.529 3.858 ( 1.722 -2.951 -6.370) 7.228 4.170 ( -3.467 0.275 1.813) 3.922 4.198 ( 0.599 -1.373 1.779) 2.326 7.549 ( -0.448 3.926 -0.377) 3.970 7.580 ( 0.363 3.834 0.954) 3.968 7.787 ( 1.493 -4.092 -1.175) 4.512 7.831 ( 0.031 -5.683 0.633) 5.718 8.543 ( 0.145 -0.330 -0.446) 0.573 8.579 ( 0.004 -2.099 0.898) 2.284 9.334 ( -1.296 2.560 -0.896) 3.006 9.399 ( 0.180 -0.207 0.273) 0.387 9.510 ( 0.910 1.131 0.821) 1.668 9.560 ( 0.307 -1.166 -0.362) 1.259 23.656 ( -0.328 0.249 -0.288) 0.502 23.674 ( 0.315 -0.413 0.265) 0.583 24.469 ( 2.535 0.430 -0.275) 2.586 24.523 ( -2.190 -1.287 0.746) 2.647 24.714 ( -2.342 3.177 0.436) 3.971 24.811 ( 1.976 4.924 -1.827) 5.612 24.828 ( 0.781 0.140 -1.037) 1.306 25.065 ( -0.503 -8.017 1.910) 8.256 ======================= Grid point 50 (29/86) ======================= q-point: ( 0.06 -0.56 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -1.896 8.444 -13.602) 16.122 1.133 ( -4.724 7.978 -1.715) 9.429 1.452 ( 2.679 -6.249 0.691) 6.834 1.657 ( 2.195 -3.617 4.874) 6.454 1.911 ( 2.850 -1.109 -1.769) 3.533 1.954 ( 4.754 1.378 6.089) 7.847 2.124 ( -0.048 -2.134 6.267) 6.620 2.238 ( 4.897 -0.244 -5.781) 7.580 2.395 ( -5.515 1.731 -0.634) 5.815 2.628 ( 4.140 -1.099 -0.928) 4.383 2.815 ( -0.029 -2.596 2.600) 3.674 2.914 ( 0.514 0.433 1.394) 1.547 3.181 ( 2.357 0.724 1.190) 2.737 3.367 ( 0.205 -2.586 -6.829) 7.305 3.617 ( -1.919 5.613 5.116) 7.833 3.663 ( -2.061 -0.673 -4.312) 4.826 4.171 ( -1.831 -3.073 5.668) 6.702 4.295 ( 2.907 1.650 -0.459) 3.374 7.389 ( -2.768 5.174 -0.959) 5.946 7.630 ( -2.074 -6.228 -0.073) 6.564 7.818 ( 4.407 1.515 -0.268) 4.668 8.042 ( 6.210 -4.633 -2.371) 8.102 8.541 ( 0.469 -0.114 -0.094) 0.492 8.676 ( 3.420 -1.719 -0.182) 3.833 9.229 ( -4.105 1.124 1.044) 4.383 9.365 ( -3.635 -1.027 0.743) 3.849 9.516 ( -0.336 0.512 -0.845) 1.044 9.582 ( 2.479 0.961 -0.715) 2.754 23.643 ( -0.043 0.087 0.386) 0.398 23.687 ( 0.034 -0.087 -0.185) 0.207 24.420 ( -0.021 0.929 -0.694) 1.160 24.542 ( -1.574 -0.673 0.426) 1.764 24.602 ( -4.406 1.455 3.395) 5.750 24.760 ( 0.616 0.893 0.183) 1.101 24.848 ( -0.139 -1.930 -5.264) 5.608 25.263 ( 6.554 -1.316 1.292) 6.808 ======================= Grid point 52 (30/86) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -4.030 8.776 0.000) 9.657 1.241 ( -4.893 -0.758 -0.000) 4.952 1.443 ( 2.011 2.338 0.000) 3.084 1.479 ( -3.071 -4.292 -0.000) 5.278 1.773 ( -1.845 -9.032 -0.000) 9.219 1.893 ( -2.717 -1.256 -0.000) 2.993 2.018 ( 4.221 6.286 0.000) 7.571 2.264 ( -5.984 -4.610 -0.000) 7.554 2.387 ( 6.099 6.955 0.000) 9.250 2.576 ( -2.523 -1.340 -0.000) 2.857 2.850 ( -0.255 -1.334 -0.000) 1.358 2.861 ( -2.275 0.568 -0.000) 2.345 3.228 ( -0.555 -1.419 -0.000) 1.524 3.263 ( -2.168 -2.508 -0.000) 3.315 3.702 ( 3.682 8.481 0.000) 9.246 3.843 ( -2.483 -6.905 -0.000) 7.338 4.062 ( 5.440 1.573 0.000) 5.662 4.253 ( -3.543 -2.482 -0.000) 4.325 7.555 ( 2.678 -0.154 0.000) 2.682 7.638 ( 4.417 0.638 0.000) 4.463 7.698 ( -3.680 0.159 -0.000) 3.684 7.877 ( -6.748 1.459 -0.000) 6.904 8.542 ( -0.414 -0.407 -0.000) 0.580 8.571 ( -1.993 0.548 -0.000) 2.067 9.357 ( 1.359 -1.743 -0.000) 2.210 9.365 ( 1.963 -0.550 0.000) 2.039 9.518 ( 0.848 2.487 0.000) 2.628 9.556 ( -1.238 -0.165 -0.000) 1.249 23.647 ( 0.715 -0.276 0.000) 0.767 23.680 ( -0.597 0.242 -0.000) 0.644 24.404 ( 3.566 1.348 0.000) 3.812 24.554 ( -2.866 -1.111 -0.000) 3.074 24.728 ( 5.003 -4.019 -0.000) 6.418 24.789 ( 3.845 0.842 0.000) 3.936 24.884 ( -1.720 5.963 0.000) 6.206 25.053 ( -8.452 -2.615 -0.000) 8.847 ======================= Grid point 53 (31/86) ======================= q-point: ( 0.06 0.19 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 3.173 -7.295 2.117) 8.232 1.243 ( 4.267 0.154 0.114) 4.271 1.397 ( 0.279 4.608 -7.025) 8.406 1.473 ( 0.030 -1.191 2.908) 3.142 1.823 ( 2.111 7.209 3.986) 8.504 1.906 ( -0.346 -1.186 -0.560) 1.357 1.989 ( 0.167 -3.655 -0.034) 3.659 2.203 ( 6.542 2.753 -5.654) 9.074 2.441 ( -6.431 -5.332 4.862) 9.666 2.624 ( 1.870 1.522 3.306) 4.092 2.788 ( -0.090 1.636 -3.557) 3.917 2.882 ( 3.091 -0.887 0.040) 3.216 3.191 ( -0.766 1.829 -1.940) 2.774 3.298 ( 3.767 0.377 1.618) 4.117 3.693 ( -3.761 -0.804 -0.502) 3.879 3.795 ( -0.152 -1.507 -3.574) 3.881 4.102 ( -3.264 1.444 3.096) 4.725 4.258 ( 3.549 1.049 0.244) 3.709 7.548 ( -3.167 -0.654 -0.475) 3.269 7.629 ( -4.166 1.202 -0.989) 4.448 7.717 ( 3.913 -1.229 1.764) 4.465 7.867 ( 6.600 -0.793 -0.879) 6.706 8.541 ( 0.205 0.309 -0.078) 0.379 8.578 ( 2.169 -0.421 0.640) 2.301 9.337 ( -2.509 1.363 -1.084) 3.054 9.382 ( -0.981 -0.048 0.930) 1.353 9.527 ( -0.551 -0.998 0.716) 1.346 9.551 ( 1.210 -0.322 -0.505) 1.350 23.648 ( -0.670 0.199 0.106) 0.707 23.680 ( 0.598 -0.172 -0.013) 0.623 24.420 ( -3.052 -1.188 1.538) 3.618 24.551 ( 2.187 1.023 -0.342) 2.438 24.723 ( -3.953 3.730 -0.092) 5.436 24.797 ( -3.690 -0.228 0.143) 3.700 24.845 ( 1.011 -5.129 -2.778) 5.920 25.075 ( 8.119 1.500 1.482) 8.388 ======================= Grid point 56 (32/86) ======================= q-point: ( 0.06 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 1.690 -5.547 5.345) 7.886 1.284 ( 1.192 11.343 3.568) 11.950 1.489 ( -0.682 2.507 0.886) 2.744 1.602 ( -6.336 -1.257 1.059) 6.546 1.780 ( 2.234 1.496 2.260) 3.512 2.036 ( -0.739 -4.777 -5.180) 7.085 2.094 ( -2.353 0.972 -5.885) 6.412 2.278 ( -3.157 -4.410 -3.725) 6.579 2.473 ( -5.281 1.442 4.250) 6.930 2.643 ( 1.443 2.253 -2.917) 3.958 2.791 ( -1.535 -3.762 2.444) 4.742 2.875 ( 3.089 -1.283 -1.337) 3.602 3.226 ( 1.379 0.255 3.295) 3.581 3.446 ( -2.566 1.603 -3.372) 4.530 3.585 ( 4.522 3.405 -0.340) 5.671 3.733 ( -3.223 -0.740 8.675) 9.284 4.021 ( 0.827 -2.848 -3.711) 4.750 4.356 ( -0.702 -2.071 -1.464) 2.631 7.465 ( 0.931 2.674 1.094) 3.036 7.488 ( 2.297 -2.061 0.548) 3.134 7.863 ( -2.582 -0.163 -2.026) 3.286 8.125 ( -4.158 3.096 0.817) 5.248 8.612 ( -3.071 -1.122 0.874) 3.384 8.711 ( -2.959 0.409 -0.975) 3.142 9.119 ( 6.853 -0.598 1.453) 7.031 9.278 ( 2.246 -0.308 -0.900) 2.439 9.515 ( -0.040 1.607 -0.352) 1.646 9.633 ( -1.585 -0.276 -0.579) 1.709 23.640 ( -0.347 -0.031 -0.221) 0.412 23.687 ( 0.237 -0.106 0.059) 0.267 24.357 ( -0.205 1.665 -3.229) 3.639 24.535 ( 1.975 -1.482 0.640) 2.551 24.588 ( 0.506 -2.189 3.180) 3.894 24.737 ( 0.660 0.655 -2.366) 2.542 24.834 ( 1.522 4.289 2.487) 5.186 25.394 ( -5.191 -2.015 -0.660) 5.607 ======================= Grid point 57 (33/86) ======================= q-point: ( 0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -9.767 -5.243 -0.000) 11.085 1.242 ( 1.497 2.667 0.000) 3.058 1.451 ( 2.175 1.074 0.000) 2.426 1.534 ( -1.025 3.636 0.000) 3.777 1.759 ( 8.762 -1.252 0.000) 8.851 1.932 ( 1.631 7.378 0.000) 7.557 2.066 ( -6.715 1.341 -0.000) 6.848 2.257 ( 2.909 3.219 0.000) 4.339 2.426 ( -4.471 -1.035 -0.000) 4.589 2.542 ( 0.610 -0.773 -0.000) 0.984 2.839 ( 1.080 0.738 0.000) 1.308 2.861 ( -0.055 1.435 0.000) 1.436 3.198 ( 2.753 -3.775 -0.000) 4.673 3.220 ( 1.219 0.016 0.000) 1.219 3.651 ( -4.620 -4.765 -0.000) 6.637 3.947 ( 3.112 8.063 0.000) 8.643 4.115 ( -4.084 -2.929 -0.000) 5.026 4.193 ( 5.112 0.397 0.000) 5.127 7.554 ( -0.435 -3.833 -0.000) 3.857 7.570 ( 0.697 -3.838 -0.000) 3.900 7.799 ( -3.881 3.952 0.000) 5.539 7.825 ( 1.553 5.359 0.000) 5.580 8.557 ( 0.788 1.536 0.000) 1.726 8.559 ( -0.968 0.999 0.000) 1.391 9.347 ( 1.783 -2.119 -0.000) 2.769 9.392 ( 0.363 0.363 0.000) 0.513 9.501 ( -2.143 -1.669 -0.000) 2.716 9.563 ( -0.137 1.217 0.000) 1.225 23.660 ( 0.807 -0.038 0.000) 0.808 23.671 ( -0.786 0.254 -0.000) 0.826 24.471 ( -4.091 -0.228 -0.000) 4.097 24.515 ( 3.714 1.844 0.000) 4.146 24.713 ( 1.943 -4.769 -0.000) 5.150 24.815 ( 1.225 -2.833 -0.000) 3.087 24.860 ( -4.317 -1.995 -0.000) 4.756 25.038 ( 1.157 8.619 0.000) 8.696 ======================= Grid point 58 (34/86) ======================= q-point: ( 0.06 0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 2.739 -16.202 1.043) 16.465 1.181 ( -0.144 -10.838 3.615) 11.426 1.419 ( -2.438 3.143 0.343) 3.992 1.674 ( 3.255 9.862 -2.820) 10.762 1.803 ( -3.085 -0.899 -5.272) 6.174 2.037 ( -1.293 -1.951 3.029) 3.828 2.103 ( 3.200 2.127 4.817) 6.162 2.275 ( 7.147 5.892 -3.611) 9.942 2.412 ( 2.448 4.645 -0.712) 5.299 2.577 ( -0.363 -4.893 3.917) 6.279 2.843 ( 0.585 3.404 -2.885) 4.500 2.935 ( 0.450 0.478 0.301) 0.722 3.203 ( -0.143 -0.492 -5.343) 5.367 3.394 ( 3.249 -0.350 2.257) 3.972 3.536 ( -1.892 -5.569 7.415) 9.464 3.750 ( -3.055 0.135 -10.840) 11.263 4.129 ( -1.088 5.035 3.939) 6.484 4.341 ( 2.733 0.031 -1.390) 3.067 7.399 ( -3.076 -5.117 -2.783) 6.587 7.608 ( -1.433 2.618 5.180) 5.978 7.817 ( 3.913 1.231 -3.055) 5.115 8.005 ( 5.025 2.198 2.449) 6.007 8.573 ( 2.094 0.271 -0.844) 2.274 8.647 ( 2.963 1.624 1.237) 3.598 9.278 ( -4.403 0.276 -3.635) 5.716 9.358 ( -2.941 1.293 1.131) 3.406 9.482 ( -1.327 -1.184 2.965) 3.457 9.569 ( 2.800 -1.801 -0.090) 3.330 23.642 ( -0.255 0.150 0.024) 0.297 23.687 ( 0.259 0.016 0.062) 0.267 24.348 ( -1.563 -0.606 2.937) 3.381 24.596 ( -0.544 0.111 -2.616) 2.674 24.697 ( -4.564 2.806 -0.162) 5.360 24.730 ( -0.354 -0.661 3.354) 3.437 24.762 ( 0.027 -3.578 -3.326) 4.885 25.288 ( 7.558 1.948 0.274) 7.810 ======================= Grid point 60 (35/86) ======================= q-point: ( 0.06 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 1.665 -5.885 3.356) 6.976 1.269 ( 1.241 -6.320 11.664) 13.324 1.449 ( -6.167 5.784 0.241) 8.459 1.560 ( -2.827 1.311 -4.746) 5.678 1.830 ( -3.846 -1.545 -5.821) 7.146 1.939 ( -2.569 -0.240 -2.541) 3.621 2.014 ( 3.679 5.006 -0.499) 6.233 2.310 ( -3.500 0.286 -0.366) 3.530 2.434 ( 3.258 1.617 4.224) 5.574 2.619 ( -2.556 -0.434 -2.049) 3.304 2.782 ( 0.273 0.248 -0.353) 0.511 2.887 ( 2.809 -1.724 -1.409) 3.584 3.184 ( -3.923 -1.538 1.748) 4.562 3.383 ( -5.230 0.611 -6.232) 8.159 3.609 ( 1.364 -2.291 8.051) 8.482 3.800 ( 4.832 1.896 5.834) 7.809 4.040 ( 1.708 1.056 -7.193) 7.468 4.271 ( -1.775 -3.045 -2.417) 4.274 7.430 ( 2.221 -4.071 3.103) 5.580 7.587 ( 1.566 1.117 -3.706) 4.175 7.843 ( -3.235 4.634 1.567) 5.865 8.082 ( -7.388 4.348 1.651) 8.730 8.547 ( -0.803 -0.010 0.421) 0.906 8.670 ( -3.298 1.864 -0.644) 3.843 9.235 ( 3.889 -1.041 1.543) 4.312 9.333 ( 3.388 0.280 -2.410) 4.167 9.531 ( 0.218 -0.201 0.869) 0.918 9.588 ( -1.682 -0.367 -0.206) 1.734 23.638 ( 0.117 0.069 -0.194) 0.237 23.689 ( -0.002 0.004 0.037) 0.037 24.404 ( 1.185 1.654 -1.568) 2.569 24.547 ( 2.452 -2.207 -0.617) 3.356 24.582 ( 1.437 -0.039 2.031) 2.489 24.739 ( 0.592 -1.281 -1.662) 2.181 24.961 ( -0.424 3.864 5.850) 7.024 25.215 ( -6.526 -0.782 -3.517) 7.454 ======================= Grid point 61 (36/86) ======================= q-point: ( 0.06 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( -12.526 -2.778 -0.000) 12.831 1.130 ( -9.708 -5.185 -0.000) 11.006 1.505 ( -0.300 1.050 0.000) 1.092 1.734 ( 10.860 5.254 0.000) 12.065 1.947 ( 5.782 3.302 0.000) 6.659 1.964 ( -9.927 -7.292 -0.000) 12.318 2.094 ( -1.182 7.258 0.000) 7.354 2.307 ( 3.329 4.337 0.000) 5.467 2.431 ( -1.955 -5.709 -0.000) 6.034 2.554 ( 5.354 11.229 0.000) 12.441 2.884 ( 1.645 -0.799 -0.000) 1.829 2.939 ( 1.828 4.050 0.000) 4.443 3.178 ( 5.666 -6.783 -0.000) 8.838 3.299 ( 1.547 3.425 0.000) 3.758 3.419 ( -7.591 -5.760 -0.000) 9.529 3.964 ( -4.789 -2.266 -0.000) 5.298 4.160 ( 2.452 6.262 0.000) 6.725 4.287 ( 3.947 -0.673 0.000) 4.004 7.438 ( -4.099 -3.643 -0.000) 5.484 7.508 ( 1.047 -1.108 -0.000) 1.524 7.885 ( 3.503 3.502 0.000) 4.953 7.952 ( 0.611 4.842 0.000) 4.881 8.564 ( 0.178 0.198 0.000) 0.266 8.639 ( 1.684 3.578 0.000) 3.954 9.342 ( 3.726 -4.128 -0.000) 5.561 9.346 ( -1.384 -4.012 -0.000) 4.244 9.436 ( -2.694 0.628 -0.000) 2.766 9.573 ( -1.921 2.068 0.000) 2.823 23.658 ( -0.687 0.023 -0.000) 0.687 23.677 ( 0.611 0.159 0.000) 0.632 24.372 ( -3.741 -0.828 -0.000) 3.831 24.632 ( 3.521 1.822 0.000) 3.964 24.641 ( -1.236 -1.948 -0.000) 2.307 24.757 ( 0.082 -3.296 -0.000) 3.297 24.765 ( -1.498 -2.632 -0.000) 3.028 25.255 ( 2.651 7.567 0.000) 8.017 ======================= Grid point 63 (37/86) ======================= q-point: ( 0.06 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 9.416 -5.019 11.346) 15.576 0.865 ( -5.188 -13.417 11.020) 18.121 1.568 ( 0.679 -1.450 1.952) 2.525 1.612 ( 4.323 -2.513 4.813) 6.941 1.927 ( -2.323 -5.370 -6.095) 8.449 2.069 ( 4.479 -5.712 -2.033) 7.538 2.107 ( -5.098 3.817 -2.749) 6.937 2.225 ( 1.648 6.833 -1.529) 7.194 2.424 ( -3.926 2.410 0.738) 4.665 2.663 ( 1.232 -2.333 -1.565) 3.067 2.873 ( 0.775 -1.796 -6.241) 6.541 2.947 ( -0.798 3.878 -6.775) 7.848 3.222 ( -2.753 0.291 2.501) 3.730 3.363 ( 0.538 -0.988 8.959) 9.030 3.500 ( 2.218 0.564 5.791) 6.227 3.679 ( -2.006 -1.830 -4.680) 5.410 4.177 ( 2.764 2.725 -6.308) 7.406 4.297 ( -1.728 -2.993 -3.216) 4.721 7.273 ( 0.631 -1.437 2.322) 2.803 7.726 ( 0.005 4.434 -4.707) 6.466 7.905 ( -3.419 1.951 6.634) 7.714 8.274 ( -5.075 5.607 3.759) 8.445 8.566 ( -1.299 0.545 0.083) 1.411 8.748 ( -0.249 -0.166 -1.067) 1.108 9.157 ( 1.267 1.078 0.016) 1.664 9.298 ( 4.227 0.803 -0.204) 4.308 9.480 ( 1.078 -1.442 0.483) 1.864 9.604 ( -2.013 -1.798 0.263) 2.711 23.645 ( -0.176 0.003 0.025) 0.178 23.686 ( 0.156 0.076 -0.219) 0.280 24.441 ( -1.841 1.124 2.384) 3.215 24.484 ( 2.002 -1.001 -2.243) 3.169 24.528 ( 1.954 -0.046 -0.756) 2.095 24.753 ( 0.102 -0.244 0.149) 0.303 24.886 ( 0.105 1.860 6.157) 6.433 25.385 ( -3.286 -0.360 -3.769) 5.013 ======================= Grid point 64 (38/86) ======================= q-point: ( 0.06 0.69 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 7.446 -2.664 6.371) 10.155 1.324 ( -8.199 2.019 -0.094) 8.445 1.402 ( 1.093 5.020 -0.119) 5.139 1.538 ( 2.207 -0.049 -2.753) 3.529 1.706 ( -5.076 -1.230 -0.664) 5.265 2.003 ( 5.245 2.876 -2.809) 6.608 2.166 ( 1.062 2.995 2.045) 3.779 2.318 ( -3.006 6.196 0.592) 6.913 2.430 ( 0.830 -3.741 2.033) 4.338 2.611 ( -0.838 0.661 -3.517) 3.675 2.778 ( -0.854 0.666 0.647) 1.262 2.921 ( 2.640 -1.148 -0.005) 2.878 3.072 ( -2.662 -1.342 -0.366) 3.004 3.317 ( -2.121 2.751 -7.022) 7.834 3.603 ( 0.276 -1.640 5.218) 5.476 3.897 ( 2.144 -0.568 9.534) 9.789 4.081 ( 1.227 -1.161 -4.334) 4.651 4.223 ( 1.470 0.728 -5.627) 5.861 7.407 ( 3.060 -2.922 2.839) 5.095 7.569 ( -1.894 -1.772 -4.724) 5.389 7.900 ( -2.523 4.650 4.905) 7.214 8.036 ( -5.547 5.618 -1.437) 8.025 8.569 ( 0.012 1.940 0.930) 2.152 8.651 ( -2.128 2.335 -1.197) 3.378 9.228 ( 1.090 -4.268 0.820) 4.481 9.376 ( 0.762 -1.637 -1.011) 2.069 9.519 ( -0.538 -0.312 0.918) 1.109 9.584 ( 0.591 1.391 -0.340) 1.549 23.647 ( 0.374 0.266 0.194) 0.498 23.685 ( -0.229 -0.155 -0.162) 0.321 24.472 ( 2.252 1.326 1.319) 2.928 24.525 ( -0.746 -2.102 -1.077) 2.477 24.636 ( 2.216 0.403 0.198) 2.261 24.708 ( -0.069 -2.312 -0.569) 2.382 24.865 ( -4.602 -3.136 2.926) 6.290 25.241 ( -0.248 7.008 -2.260) 7.367 ======================= Grid point 65 (39/86) ======================= q-point: ( 0.06 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( -16.585 9.310 0.000) 19.019 0.747 ( -13.776 -6.350 -0.000) 15.169 1.389 ( -17.297 -10.127 -0.000) 20.044 1.527 ( -4.669 -2.824 -0.000) 5.457 2.039 ( 9.858 -1.273 0.000) 9.940 2.112 ( -2.549 8.115 0.000) 8.505 2.226 ( 3.929 1.672 0.000) 4.270 2.331 ( 1.879 -0.127 0.000) 1.883 2.338 ( -1.032 0.111 -0.000) 1.038 2.868 ( -0.063 -1.793 -0.000) 1.794 2.957 ( 8.612 -1.670 0.000) 8.773 3.084 ( -6.014 2.584 -0.000) 6.545 3.134 ( -1.174 8.187 0.000) 8.270 3.161 ( 6.501 -7.497 -0.000) 9.923 3.370 ( -0.485 1.565 0.000) 1.639 3.843 ( -3.262 -0.912 -0.000) 3.387 4.294 ( 2.699 0.868 0.000) 2.835 4.334 ( 0.910 1.005 0.000) 1.356 7.284 ( -4.342 -2.077 -0.000) 4.813 7.535 ( 1.666 0.379 0.000) 1.709 8.055 ( -0.294 4.372 0.000) 4.382 8.065 ( 6.641 2.906 0.000) 7.249 8.580 ( 1.157 0.400 0.000) 1.224 8.756 ( 2.052 3.132 0.000) 3.744 9.234 ( -0.621 -3.360 -0.000) 3.417 9.324 ( 5.514 -6.626 -0.000) 8.620 9.370 ( -4.292 -0.312 -0.000) 4.303 9.575 ( -3.513 3.414 0.000) 4.899 23.645 ( -0.395 -0.137 -0.000) 0.418 23.691 ( 0.391 0.189 0.000) 0.434 24.309 ( -0.760 -0.309 -0.000) 0.820 24.581 ( -2.156 -0.469 -0.000) 2.207 24.664 ( 0.721 -3.220 -0.000) 3.300 24.666 ( -2.915 -2.365 -0.000) 3.754 24.763 ( 2.878 1.200 0.000) 3.118 25.443 ( 1.856 5.433 0.000) 5.741 ======================= Grid point 67 (40/86) ======================= q-point: ( 0.06 0.44 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 9.313 -5.715 7.927) 13.499 1.056 ( 15.161 1.683 8.907) 17.664 1.523 ( -1.930 -0.414 0.600) 2.063 1.603 ( 4.061 -5.015 9.854) 11.779 1.822 ( -1.325 0.812 -1.916) 2.467 2.039 ( -6.311 3.040 -6.189) 9.348 2.134 ( 8.749 -3.259 -5.932) 11.062 2.286 ( -2.732 0.852 1.530) 3.245 2.504 ( 0.349 4.176 -4.395) 6.073 2.632 ( -0.498 -0.562 3.493) 3.573 2.865 ( 0.069 -1.569 -3.622) 3.948 2.941 ( -0.863 -0.395 -8.373) 8.427 3.146 ( -4.696 2.905 3.912) 6.767 3.416 ( 3.181 -0.361 4.906) 5.858 3.579 ( 1.872 -4.213 6.091) 7.639 3.605 ( -0.189 4.363 -4.596) 6.340 4.177 ( -3.479 -2.447 -4.482) 6.179 4.292 ( 3.284 1.560 -4.892) 6.095 7.266 ( 1.031 -0.609 2.106) 2.422 7.728 ( -4.100 -0.152 -5.878) 7.169 7.903 ( -1.967 3.452 8.478) 9.362 8.261 ( -5.914 4.505 2.696) 7.908 8.610 ( 0.429 2.811 -0.268) 2.856 8.730 ( -0.233 -0.331 -0.977) 1.058 9.151 ( -1.434 -2.049 -0.550) 2.561 9.320 ( 0.075 -3.663 0.600) 3.713 9.464 ( 1.263 -1.100 0.733) 1.828 9.608 ( 1.645 2.042 0.123) 2.625 23.646 ( 0.022 0.175 0.285) 0.335 23.686 ( -0.037 -0.148 -0.365) 0.396 24.436 ( -0.462 1.079 2.213) 2.505 24.511 ( 0.743 -0.740 -0.836) 1.341 24.553 ( 1.788 -2.440 -1.094) 3.217 24.728 ( -1.210 -0.390 2.009) 2.377 24.848 ( -3.096 0.231 3.071) 4.367 25.398 ( 0.761 3.203 -3.340) 4.690 ======================= Grid point 68 (41/86) ======================= q-point: ( 0.06 -0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -13.634 4.721 1.483) 14.504 1.293 ( 9.081 -1.814 4.842) 10.450 1.355 ( -13.084 3.420 -2.859) 13.822 1.607 ( 6.150 -0.679 -0.385) 6.199 1.821 ( 10.105 3.304 2.172) 10.851 2.051 ( -2.535 -3.721 -4.576) 6.419 2.279 ( 0.198 -1.070 1.346) 1.731 2.352 ( -3.390 4.928 -0.536) 6.005 2.364 ( -0.576 2.154 1.034) 2.458 2.653 ( 2.732 1.786 -2.605) 4.176 2.783 ( 0.748 0.618 2.532) 2.711 2.949 ( 5.690 -4.330 0.689) 7.184 3.046 ( -0.819 3.366 -3.482) 4.911 3.387 ( -1.715 4.871 -2.023) 5.547 3.508 ( -4.424 -2.760 -1.878) 5.542 3.877 ( -1.201 -0.942 9.166) 9.292 4.088 ( 4.477 -3.597 0.650) 5.780 4.313 ( 2.034 2.599 -4.380) 5.484 7.452 ( 4.710 -0.609 0.354) 4.762 7.462 ( -4.869 -1.175 -0.407) 5.025 7.906 ( -0.946 0.901 -0.192) 1.321 8.097 ( -1.483 5.560 -0.490) 5.775 8.593 ( -1.523 2.413 0.675) 2.932 8.704 ( 0.910 3.040 -1.619) 3.563 9.132 ( 1.459 -6.397 1.837) 6.813 9.305 ( -1.553 -3.117 0.265) 3.492 9.509 ( -1.067 0.424 -0.590) 1.291 9.632 ( 0.421 1.548 -0.637) 1.726 23.656 ( -0.073 0.010 0.533) 0.539 23.678 ( 0.119 -0.106 -0.409) 0.439 24.427 ( -2.956 -2.553 -1.804) 4.302 24.550 ( 2.257 1.172 2.615) 3.648 24.597 ( 0.147 -3.857 3.691) 5.340 24.708 ( -0.267 0.778 -2.176) 2.326 24.779 ( -0.857 -0.243 -1.330) 1.601 25.388 ( 1.008 5.425 -0.895) 5.590 ======================= Grid point 69 (42/86) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -16.268 0.545 -0.000) 16.277 0.761 ( -17.390 16.384 0.000) 23.893 1.145 ( -23.917 -9.496 -0.000) 25.733 1.469 ( 0.021 -3.387 -0.000) 3.387 1.977 ( 7.517 -3.399 -0.000) 8.250 2.238 ( -4.537 3.544 0.000) 5.758 2.267 ( 4.705 1.486 0.000) 4.934 2.318 ( 5.405 -1.764 0.000) 5.686 2.411 ( -2.956 6.032 0.000) 6.718 2.776 ( 2.171 -8.913 -0.000) 9.173 2.861 ( -0.940 1.300 0.000) 1.605 3.015 ( 6.747 -4.865 -0.000) 8.318 3.134 ( -4.517 2.367 0.000) 5.099 3.374 ( 3.428 7.510 0.000) 8.256 3.382 ( -1.215 -0.494 -0.000) 1.312 3.819 ( -2.027 -1.353 -0.000) 2.437 4.257 ( 4.519 -2.265 -0.000) 5.055 4.382 ( -0.389 1.632 0.000) 1.678 7.264 ( -4.741 0.150 -0.000) 4.744 7.542 ( 1.762 0.156 0.000) 1.769 8.097 ( 7.552 0.028 0.000) 7.552 8.100 ( -0.625 -1.143 -0.000) 1.303 8.630 ( 0.026 3.277 0.000) 3.277 8.784 ( 2.115 -0.781 0.000) 2.254 9.212 ( -0.505 1.458 0.000) 1.543 9.217 ( 5.183 -1.192 0.000) 5.318 9.355 ( -4.775 -0.966 -0.000) 4.871 9.618 ( -2.265 0.147 -0.000) 2.270 23.641 ( -0.227 -0.151 -0.000) 0.272 23.694 ( 0.306 0.079 0.000) 0.316 24.298 ( 0.375 -0.610 -0.000) 0.716 24.579 ( -2.652 -0.022 -0.000) 2.652 24.605 ( 1.393 -1.090 -0.000) 1.769 24.647 ( -3.905 0.784 -0.000) 3.983 24.778 ( 3.122 0.021 0.000) 3.122 25.518 ( 1.249 0.580 0.000) 1.377 ======================= Grid point 70 (43/86) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( 0.000 0.000 15.911) 15.911 0.314 ( 0.000 0.000 15.911) 15.911 0.524 ( 0.000 0.000 26.643) 26.643 1.521 ( 0.000 0.000 7.504) 7.504 1.999 ( -0.000 -0.000 -8.130) 8.130 1.999 ( -0.000 -0.000 -8.130) 8.130 2.347 ( -0.000 -0.000 -1.359) 1.359 2.347 ( -0.000 -0.000 -1.359) 1.359 2.475 ( 0.000 0.000 4.135) 4.135 2.475 ( 0.000 0.000 4.135) 4.135 2.978 ( -0.000 -0.000 -7.664) 7.664 3.135 ( -0.000 -0.000 -5.013) 5.013 3.232 ( 0.000 0.000 5.001) 5.001 3.232 ( 0.000 0.000 5.001) 5.001 3.373 ( 0.000 0.000 1.774) 1.774 3.733 ( -0.000 -0.000 -3.052) 3.052 4.316 ( -0.000 -0.000 -3.899) 3.899 4.316 ( -0.000 -0.000 -3.899) 3.899 7.445 ( -0.000 -0.000 -5.604) 5.604 7.824 ( 0.000 0.000 12.764) 12.764 7.984 ( -0.000 -0.000 -8.329) 8.329 8.389 ( 0.000 0.000 6.901) 6.901 8.628 ( -0.000 -0.000 -0.888) 0.888 8.628 ( -0.000 -0.000 -0.888) 0.888 9.218 ( 0.000 0.000 1.231) 1.231 9.218 ( 0.000 0.000 1.231) 1.231 9.460 ( -0.000 -0.000 -1.583) 1.583 9.591 ( -0.000 -0.000 -1.908) 1.908 23.638 ( 0.000 0.000 0.277) 0.277 23.699 ( -0.000 -0.000 -0.357) 0.357 24.478 ( -0.000 -0.000 -3.152) 3.152 24.478 ( -0.000 -0.000 -3.152) 3.152 24.682 ( 0.000 0.000 3.458) 3.458 24.682 ( 0.000 0.000 3.458) 3.458 24.874 ( 0.000 0.000 2.314) 2.314 25.337 ( -0.000 -0.000 -1.644) 1.644 ======================= Grid point 71 (44/86) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 9.626 2.017 9.255) 13.505 1.017 ( 13.923 -6.280 9.618) 18.050 1.508 ( 10.813 1.505 7.224) 13.091 1.575 ( -5.425 0.875 6.021) 8.152 1.880 ( 3.312 4.493 -2.619) 6.166 2.063 ( 8.512 -2.891 -6.616) 11.162 2.118 ( -7.210 3.826 -6.168) 10.231 2.249 ( -3.882 -3.713 -0.299) 5.380 2.554 ( -0.848 -6.643 3.255) 7.446 2.595 ( 1.745 4.401 -2.593) 5.398 2.855 ( -0.165 0.847 -4.321) 4.406 2.944 ( 0.419 0.596 -9.487) 9.515 3.214 ( -4.553 2.662 4.482) 6.921 3.400 ( 2.323 -1.816 6.703) 7.323 3.496 ( 0.674 -2.560 5.743) 6.323 3.682 ( 1.755 2.134 -4.573) 5.343 4.146 ( -3.222 -0.101 -5.829) 6.661 4.312 ( 3.200 0.230 -4.416) 5.459 7.265 ( 0.227 0.253 2.416) 2.440 7.727 ( -4.816 -0.004 -4.668) 6.707 7.942 ( -2.323 0.071 6.856) 7.239 8.323 ( -6.123 0.815 3.581) 7.140 8.627 ( 0.583 -3.018 0.249) 3.084 8.722 ( 1.588 1.524 -2.109) 3.048 9.138 ( -4.217 0.819 -0.395) 4.314 9.256 ( 0.331 -1.259 1.527) 2.007 9.461 ( 1.903 0.587 1.048) 2.250 9.630 ( 1.968 -0.147 -0.855) 2.151 23.648 ( 0.096 -0.019 0.315) 0.330 23.684 ( -0.167 -0.037 -0.465) 0.495 24.453 ( 1.139 0.740 -0.899) 1.629 24.487 ( -1.274 -1.768 0.403) 2.216 24.514 ( -0.502 -0.757 0.915) 1.289 24.736 ( -0.255 1.140 2.353) 2.627 24.867 ( -2.683 1.268 3.550) 4.627 25.430 ( 1.912 -0.484 -4.145) 4.590 ======================= Grid point 72 (45/86) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -4.614 1.300 7.264) 8.703 1.262 ( 0.581 -0.089 4.181) 4.222 1.466 ( -9.998 4.154 -1.293) 10.903 1.613 ( 1.597 2.210 -2.402) 3.634 1.821 ( 6.860 -4.160 4.380) 9.141 2.014 ( 0.302 1.247 -7.791) 7.896 2.182 ( -2.602 -5.584 0.173) 6.163 2.354 ( 7.773 -2.315 -4.129) 9.101 2.491 ( -5.764 4.405 1.794) 7.473 2.638 ( 2.148 -1.796 0.257) 2.811 2.814 ( -0.785 1.733 -0.085) 1.905 2.856 ( 6.190 -3.618 -1.552) 7.336 3.153 ( -0.186 5.167 1.554) 5.399 3.463 ( -1.829 1.840 -2.162) 3.377 3.494 ( -5.248 1.989 -0.331) 5.622 3.830 ( 0.057 -4.051 7.230) 8.288 4.025 ( 4.054 -1.681 -0.653) 4.437 4.352 ( 2.269 1.090 -2.865) 3.814 7.453 ( -5.136 0.189 0.432) 5.157 7.455 ( 4.795 0.866 0.383) 4.888 7.903 ( -0.398 -1.102 -1.248) 1.712 8.166 ( -2.372 0.587 0.390) 2.474 8.644 ( -0.396 1.143 0.279) 1.241 8.743 ( 0.642 0.221 -1.328) 1.492 9.038 ( 0.781 -0.750 1.936) 2.218 9.260 ( -0.948 -0.757 -0.252) 1.239 9.515 ( -1.370 0.123 -0.236) 1.395 9.650 ( 0.583 0.033 -0.850) 1.031 23.651 ( -0.134 -0.511 -0.027) 0.529 23.680 ( 0.244 0.310 0.014) 0.394 24.378 ( -2.112 -1.781 -2.605) 3.798 24.529 ( 0.849 -1.390 0.585) 1.731 24.580 ( 2.176 0.513 4.489) 5.015 24.720 ( -1.666 0.789 -1.025) 2.109 24.799 ( -1.878 1.658 -0.733) 2.610 25.449 ( 1.742 0.169 -0.624) 1.858 ======================= Grid point 78 (46/86) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.773 13.201 8.945) 15.965 0.937 ( 7.294 11.340 1.870) 13.612 1.486 ( 1.519 -2.457 2.458) 3.793 1.703 ( 11.529 8.268 0.790) 14.210 1.878 ( -1.303 -9.432 -2.781) 9.919 2.039 ( -2.556 -2.934 1.108) 4.046 2.145 ( -5.560 -1.147 -0.729) 5.724 2.311 ( -0.387 1.785 -4.934) 5.261 2.434 ( -3.693 3.792 1.810) 5.594 2.654 ( -2.060 -10.848 -3.459) 11.571 2.917 ( -2.945 -3.544 -0.447) 4.630 2.948 ( -0.332 -1.737 -0.096) 1.771 3.185 ( 4.063 1.499 -3.809) 5.768 3.335 ( -3.925 5.243 2.169) 6.899 3.435 ( 1.040 3.482 7.837) 8.639 3.764 ( 2.735 -1.197 -8.448) 8.960 4.236 ( 0.598 -4.650 2.391) 5.263 4.325 ( -2.644 1.443 -3.161) 4.366 7.308 ( 3.409 3.390 -2.116) 5.252 7.642 ( -1.896 -0.785 8.921) 9.153 7.857 ( -1.799 -2.908 -6.588) 7.423 8.083 ( -4.826 -4.640 4.609) 8.128 8.572 ( -1.977 0.259 -1.069) 2.262 8.699 ( -2.115 -3.105 1.275) 3.967 9.250 ( 1.863 2.818 -4.460) 5.595 9.365 ( 1.805 1.320 0.807) 2.378 9.499 ( 0.645 -1.529 5.070) 5.335 9.518 ( -0.043 1.579 -1.001) 1.871 23.644 ( 0.279 -0.070 -0.102) 0.305 23.688 ( -0.276 -0.052 0.032) 0.283 24.346 ( 1.002 -0.295 3.255) 3.419 24.569 ( 1.034 1.991 -2.628) 3.456 24.675 ( 1.460 3.860 -4.320) 5.975 24.741 ( 2.048 -1.077 0.157) 2.319 24.755 ( -1.067 -1.545 4.677) 5.039 25.343 ( -4.738 -3.522 -0.125) 5.905 ======================= Grid point 79 (47/86) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 7.664 1.264 6.768) 10.303 1.269 ( -10.403 0.214 -0.986) 10.451 1.340 ( 10.477 -4.547 2.986) 11.805 1.565 ( -5.267 -0.338 -4.853) 7.170 1.773 ( -6.242 0.736 1.767) 6.529 2.066 ( 4.363 -6.835 -3.594) 8.870 2.130 ( 2.278 -3.650 -5.122) 6.689 2.219 ( -1.443 -5.937 4.641) 7.673 2.410 ( -0.376 4.390 -2.813) 5.228 2.644 ( 2.691 -2.277 2.618) 4.391 2.763 ( -2.477 1.236 -0.757) 2.870 2.927 ( 0.561 -0.932 -0.676) 1.280 3.152 ( -2.701 0.178 2.761) 3.867 3.366 ( 2.344 -3.462 4.178) 5.911 3.624 ( -2.726 2.372 2.468) 4.376 3.718 ( 2.780 2.507 -5.878) 6.969 4.121 ( -0.987 2.030 -2.531) 3.391 4.316 ( 0.239 -3.053 1.700) 3.503 7.480 ( -2.840 2.237 0.301) 3.628 7.527 ( 2.920 3.174 1.244) 4.489 7.840 ( -0.280 -3.563 -1.853) 4.026 7.984 ( -0.000 -6.614 1.265) 6.734 8.550 ( 0.803 -1.166 0.204) 1.431 8.650 ( -0.573 -3.477 -0.022) 3.523 9.240 ( -0.076 5.348 -0.027) 5.349 9.359 ( 0.608 2.892 -0.933) 3.099 9.520 ( -0.189 0.280 0.514) 0.615 9.591 ( -0.139 -2.549 -0.135) 2.556 23.645 ( 0.017 0.100 -0.422) 0.434 23.686 ( 0.023 -0.134 0.207) 0.248 24.434 ( -0.178 0.142 -3.314) 3.322 24.532 ( 0.595 1.406 1.758) 2.328 24.650 ( 2.598 5.182 -1.905) 6.102 24.756 ( -1.910 -1.352 3.135) 3.912 24.797 ( -1.759 1.597 0.019) 2.376 25.259 ( 0.565 -7.919 0.289) 7.944 ======================= Grid point 82 (48/86) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 3.429 14.089 0.000) 14.500 1.174 ( -7.830 18.254 0.000) 19.863 1.386 ( -0.579 -2.833 -0.000) 2.891 1.635 ( 11.769 14.176 0.000) 18.425 1.746 ( -1.642 -8.388 -0.000) 8.547 2.079 ( -6.928 -4.535 -0.000) 8.280 2.131 ( -1.325 -7.150 -0.000) 7.272 2.447 ( -1.820 -12.107 -0.000) 12.243 2.475 ( 3.243 6.760 0.000) 7.498 2.533 ( -8.429 -0.181 -0.000) 8.431 2.859 ( 0.666 -1.811 -0.000) 1.930 2.910 ( 2.219 -1.028 -0.000) 2.446 3.269 ( 3.849 2.257 0.000) 4.462 3.362 ( -3.665 0.881 -0.000) 3.770 3.472 ( 1.998 3.517 0.000) 4.044 3.839 ( 0.523 2.152 0.000) 2.214 4.083 ( -2.289 -7.159 -0.000) 7.516 4.386 ( -0.419 -1.309 -0.000) 1.374 7.401 ( 2.047 5.631 0.000) 5.991 7.509 ( 0.454 -1.553 -0.000) 1.618 7.920 ( -2.127 -6.345 -0.000) 6.692 8.066 ( -4.186 2.349 0.000) 4.800 8.639 ( -2.317 -0.432 -0.000) 2.357 8.701 ( -3.349 -0.907 -0.000) 3.470 9.196 ( 7.105 -4.120 -0.000) 8.213 9.273 ( 3.343 -0.345 0.000) 3.361 9.436 ( -0.547 4.335 0.000) 4.370 9.623 ( -2.096 0.995 0.000) 2.321 23.640 ( -0.133 -0.063 -0.000) 0.147 23.690 ( -0.008 -0.150 -0.000) 0.151 24.294 ( 0.139 0.830 0.000) 0.841 24.589 ( 2.823 -2.403 -0.000) 3.707 24.649 ( 0.847 3.032 0.000) 3.148 24.698 ( -0.998 -3.096 -0.000) 3.253 24.767 ( 2.165 3.975 0.000) 4.526 25.431 ( -5.497 -1.649 -0.000) 5.739 ======================= Grid point 83 (49/86) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 1.414 12.134 6.556) 13.864 1.221 ( 2.548 3.101 -0.056) 4.014 1.438 ( -1.875 -2.225 -2.934) 4.132 1.595 ( -2.829 -7.670 -0.202) 8.178 1.882 ( 4.533 -0.264 -3.868) 5.965 1.953 ( -6.981 -2.256 0.138) 7.338 2.029 ( -4.839 -8.221 3.078) 10.024 2.225 ( 0.188 1.576 -3.794) 4.113 2.391 ( 1.900 -1.778 3.000) 3.971 2.586 ( 0.375 4.078 3.022) 5.089 2.839 ( -0.081 -2.767 -3.059) 4.126 2.889 ( -3.146 -1.151 0.453) 3.380 3.209 ( 0.203 -0.612 -3.299) 3.361 3.299 ( -4.601 1.071 2.170) 5.198 3.607 ( 3.750 5.154 5.951) 8.721 3.813 ( 2.620 -1.071 -10.367) 10.746 4.157 ( 1.503 -3.782 5.204) 6.607 4.269 ( -4.034 0.067 -1.728) 4.389 7.477 ( 4.189 4.287 -1.989) 6.316 7.623 ( -0.871 2.182 4.757) 5.306 7.755 ( -0.841 -4.125 -3.137) 5.250 7.901 ( -4.666 -3.419 1.405) 5.953 8.545 ( -0.603 -0.113 -0.566) 0.834 8.598 ( -1.665 -2.152 1.113) 2.940 9.336 ( 1.292 1.560 -2.775) 3.436 9.395 ( 0.511 -0.597 0.748) 1.085 9.499 ( 0.010 1.313 2.832) 3.122 9.545 ( 0.740 -0.053 -0.795) 1.088 23.651 ( 0.547 -0.067 -0.225) 0.595 23.679 ( -0.496 -0.096 0.238) 0.558 24.400 ( 3.213 0.670 1.506) 3.611 24.579 ( -2.137 -1.004 -0.944) 2.543 24.735 ( 0.490 2.972 2.064) 3.651 24.767 ( 0.514 2.922 -4.020) 4.997 24.794 ( 3.684 -1.302 0.475) 3.937 25.138 ( -6.058 -4.627 1.110) 7.703 ======================= Grid point 84 (50/86) ======================= q-point: ( 0.12 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -6.585 4.150 -7.734) 10.973 1.235 ( -2.836 -0.456 -2.105) 3.561 1.359 ( 5.131 -3.454 4.615) 7.717 1.584 ( 3.798 -1.325 1.278) 4.221 1.806 ( 3.516 4.674 3.839) 6.996 1.967 ( -2.968 -6.406 -1.333) 7.185 2.068 ( 5.866 -3.155 1.534) 6.835 2.150 ( 2.531 -4.066 -0.119) 4.791 2.481 ( -2.039 4.386 -4.400) 6.539 2.621 ( -3.429 -1.246 -0.170) 3.652 2.771 ( 3.496 0.189 3.169) 4.722 2.902 ( 1.032 -2.326 -0.946) 2.715 3.149 ( -0.036 2.027 2.436) 3.170 3.342 ( 2.336 -3.881 -1.091) 4.660 3.644 ( -2.185 4.169 5.494) 7.234 3.743 ( -3.126 0.932 -7.519) 8.196 4.173 ( 1.510 -0.147 3.541) 3.852 4.253 ( 0.669 -1.454 -0.188) 1.611 7.461 ( -4.117 4.853 -0.325) 6.372 7.680 ( -0.904 -2.749 2.876) 4.080 7.720 ( 3.005 0.235 -3.521) 4.635 7.922 ( 5.111 -5.352 -0.703) 7.434 8.539 ( -0.153 -0.428 0.038) 0.456 8.612 ( 2.417 -1.925 -0.198) 3.097 9.297 ( -2.388 2.285 1.049) 3.468 9.407 ( -0.091 -0.149 -0.048) 0.182 9.524 ( -0.467 0.093 0.359) 0.596 9.548 ( 0.539 0.025 -1.409) 1.508 23.647 ( -0.287 0.275 0.163) 0.429 23.683 ( 0.300 -0.315 -0.137) 0.456 24.433 ( -1.120 1.290 -1.505) 2.277 24.558 ( 0.485 -1.027 1.017) 1.525 24.687 ( -3.366 1.560 3.447) 5.064 24.772 ( -2.186 1.488 -0.832) 2.772 24.825 ( 2.374 1.415 -3.327) 4.325 25.144 ( 4.463 -5.315 0.862) 6.993 ======================= Grid point 86 (51/86) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -4.451 2.490 0.000) 5.100 1.318 ( -2.129 6.307 0.000) 6.657 1.400 ( -0.890 7.246 0.000) 7.301 1.558 ( -3.431 -5.765 -0.000) 6.709 1.852 ( -3.298 -8.991 -0.000) 9.577 1.932 ( -2.321 0.179 -0.000) 2.327 1.969 ( 0.817 -2.677 -0.000) 2.799 2.248 ( 4.841 4.133 0.000) 6.365 2.403 ( -6.258 0.559 -0.000) 6.283 2.607 ( -0.414 1.207 0.000) 1.277 2.842 ( 0.826 -2.027 -0.000) 2.189 2.895 ( 0.103 -1.445 -0.000) 1.449 3.279 ( -4.737 0.001 -0.000) 4.737 3.299 ( -0.388 -3.428 -0.000) 3.449 3.640 ( 2.097 8.680 0.000) 8.930 3.885 ( -1.712 -7.039 -0.000) 7.244 3.948 ( 4.978 1.619 0.000) 5.234 4.313 ( -2.137 -2.907 -0.000) 3.608 7.509 ( 1.756 -0.735 0.000) 1.904 7.555 ( 3.478 1.989 0.000) 4.007 7.774 ( -3.440 -0.733 -0.000) 3.518 8.019 ( -6.533 3.341 0.000) 7.337 8.565 ( -1.926 -1.006 -0.000) 2.173 8.628 ( -3.379 0.969 -0.000) 3.515 9.282 ( 5.831 -1.411 0.000) 5.999 9.317 ( 2.415 -1.445 -0.000) 2.814 9.507 ( 0.121 2.768 0.000) 2.770 9.591 ( -1.892 0.087 -0.000) 1.894 23.637 ( 0.230 -0.196 -0.000) 0.302 23.688 ( -0.172 0.092 0.000) 0.195 24.344 ( 1.994 1.704 0.000) 2.623 24.591 ( 0.665 -2.147 -0.000) 2.248 24.636 ( 2.115 -2.629 -0.000) 3.374 24.726 ( 2.223 0.875 0.000) 2.389 24.897 ( 0.559 5.806 0.000) 5.833 25.235 ( -8.488 -2.720 -0.000) 8.913 ======================= Grid point 87 (52/86) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -1.841 -4.924 1.610) 5.498 1.168 ( 1.841 4.924 1.610) 5.498 1.431 ( 0.357 -6.000 -1.779) 6.269 1.431 ( -0.357 6.000 -1.779) 6.269 1.850 ( 2.829 -4.544 3.873) 6.606 1.850 ( -2.829 4.544 3.873) 6.606 2.069 ( -5.748 -5.673 -5.547) 9.797 2.069 ( 5.748 5.673 -5.547) 9.797 2.559 ( -4.375 -3.814 4.580) 7.394 2.559 ( 4.375 3.814 4.580) 7.394 2.816 ( 1.310 -2.700 -2.149) 3.691 2.816 ( -1.310 2.700 -2.149) 3.691 3.230 ( -0.400 -1.673 -0.162) 1.728 3.230 ( 0.400 1.673 -0.162) 1.728 3.765 ( -0.432 -5.185 -1.127) 5.323 3.765 ( 0.432 5.185 -1.127) 5.323 4.179 ( -3.630 -0.117 0.887) 3.738 4.179 ( 3.630 0.117 0.887) 3.738 7.624 ( -3.525 -1.445 0.309) 3.823 7.624 ( 3.525 1.445 0.309) 3.823 7.740 ( -5.068 -1.459 -0.490) 5.296 7.740 ( 5.068 1.459 -0.490) 5.296 8.548 ( -0.267 -0.770 0.282) 0.862 8.548 ( 0.267 0.770 0.282) 0.862 9.375 ( 0.199 -1.488 -0.055) 1.502 9.375 ( -0.199 1.488 -0.055) 1.502 9.537 ( -0.270 -1.203 0.030) 1.233 9.537 ( 0.270 1.203 0.030) 1.233 23.664 ( -0.337 -0.300 0.019) 0.452 23.664 ( 0.337 0.300 0.019) 0.452 24.490 ( -3.126 -1.347 0.609) 3.458 24.490 ( 3.126 1.347 0.609) 3.458 24.792 ( 2.566 -3.264 -2.091) 4.649 24.792 ( -2.566 3.264 -2.091) 4.649 24.920 ( -3.990 -5.055 1.460) 6.604 24.920 ( 3.990 5.055 1.460) 6.604 ======================= Grid point 92 (53/86) ======================= q-point: ( 0.12 0.88 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -0.180 -0.473 -0.000) 0.506 1.238 ( -11.546 1.632 -0.000) 11.661 1.415 ( 0.480 -2.330 -0.000) 2.379 1.535 ( 4.983 1.404 0.000) 5.177 1.670 ( -3.616 0.446 -0.000) 3.643 1.901 ( 1.653 2.011 0.000) 2.603 2.162 ( 5.617 6.361 0.000) 8.486 2.208 ( -6.216 0.323 -0.000) 6.224 2.512 ( -3.402 -3.553 -0.000) 4.919 2.515 ( 1.704 4.280 0.000) 4.607 2.820 ( 1.097 -1.353 -0.000) 1.742 2.892 ( -1.705 1.885 0.000) 2.542 3.171 ( -1.150 -4.089 -0.000) 4.247 3.210 ( -0.517 -1.516 -0.000) 1.602 3.729 ( -2.715 -3.876 -0.000) 4.733 3.878 ( 3.397 7.937 0.000) 8.633 4.077 ( 5.802 -0.221 0.000) 5.806 4.188 ( -2.928 -3.609 -0.000) 4.647 7.531 ( 2.250 -1.952 -0.000) 2.979 7.550 ( 0.886 -4.723 -0.000) 4.806 7.819 ( -0.966 7.254 0.000) 7.318 7.931 ( -7.798 3.228 -0.000) 8.440 8.546 ( 0.208 0.973 0.000) 0.995 8.596 ( -2.590 1.682 0.000) 3.088 9.314 ( 1.402 -2.558 -0.000) 2.917 9.363 ( 2.703 0.212 0.000) 2.711 9.545 ( -2.019 -0.772 -0.000) 2.162 9.556 ( 0.672 1.245 0.000) 1.415 23.644 ( 0.646 0.050 0.000) 0.648 23.684 ( -0.468 0.131 -0.000) 0.486 24.440 ( 3.246 1.984 0.000) 3.805 24.543 ( -2.439 -0.251 -0.000) 2.452 24.649 ( 3.515 -2.799 -0.000) 4.493 24.764 ( 2.790 -2.554 -0.000) 3.782 24.989 ( -7.589 -3.714 -0.000) 8.449 25.042 ( -0.572 8.332 0.000) 8.352 ======================= Grid point 96 (54/86) ======================= q-point: ( 0.12 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 4.414 -6.679 7.695) 11.105 1.340 ( -4.623 -9.810 9.166) 14.199 1.512 ( 0.009 7.628 1.928) 7.868 1.619 ( -2.921 -0.791 0.591) 3.084 1.881 ( 0.335 3.189 -5.319) 6.210 1.946 ( 0.944 -0.763 -7.869) 7.962 2.052 ( -6.859 -1.044 -1.114) 7.027 2.264 ( 4.940 -0.271 -2.040) 5.352 2.477 ( -5.246 -1.776 6.280) 8.373 2.663 ( -0.063 0.073 -2.024) 2.026 2.759 ( 1.096 1.551 -1.580) 2.470 2.828 ( 2.021 -3.437 -4.580) 6.072 3.232 ( 0.002 0.707 1.368) 1.539 3.486 ( -3.371 2.039 -2.402) 4.614 3.605 ( 0.144 -2.303 7.407) 7.758 3.716 ( 0.962 0.093 5.302) 5.390 4.005 ( 1.614 0.858 -6.041) 6.311 4.297 ( -0.468 -3.536 -3.531) 5.019 7.391 ( 1.540 -3.529 3.507) 5.208 7.558 ( 1.071 2.675 -3.864) 4.821 7.911 ( -3.022 4.773 1.394) 5.818 8.213 ( -4.345 5.013 1.737) 6.857 8.586 ( -3.052 -1.163 0.755) 3.352 8.725 ( -1.492 0.775 -0.685) 1.816 9.131 ( 5.459 1.536 0.781) 5.725 9.275 ( 1.605 0.074 -0.808) 1.798 9.527 ( 0.200 -0.567 0.950) 1.124 9.620 ( -1.173 -1.010 -1.176) 1.944 23.641 ( -0.435 0.111 -0.175) 0.482 23.685 ( 0.370 -0.110 -0.001) 0.386 24.397 ( -0.433 1.902 -2.348) 3.053 24.494 ( 1.583 -2.405 -0.829) 2.996 24.567 ( 0.449 0.310 4.410) 4.443 24.736 ( -0.104 -0.412 -2.344) 2.382 24.935 ( 2.710 4.818 4.575) 7.175 25.344 ( -5.108 -2.687 -2.758) 6.397 ======================= Grid point 97 (55/86) ======================= q-point: ( 0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -16.629 4.743 -0.000) 17.292 1.281 ( -1.895 1.047 0.000) 2.165 1.459 ( 4.297 -0.785 0.000) 4.368 1.565 ( 2.149 0.038 0.000) 2.149 1.767 ( 9.648 2.406 0.000) 9.943 2.063 ( 1.249 2.059 0.000) 2.408 2.181 ( -5.235 7.857 0.000) 9.441 2.255 ( 0.647 0.741 0.000) 0.984 2.478 ( -2.675 -4.691 -0.000) 5.400 2.499 ( 1.070 5.795 0.000) 5.893 2.844 ( 2.177 -0.723 0.000) 2.294 2.911 ( -0.526 3.716 0.000) 3.754 3.081 ( 3.662 -6.809 -0.000) 7.731 3.262 ( 1.793 4.134 0.000) 4.506 3.565 ( -6.162 -3.946 -0.000) 7.317 4.052 ( -3.477 -2.899 -0.000) 4.527 4.094 ( 3.632 4.960 0.000) 6.148 4.189 ( 5.473 -0.077 0.000) 5.473 7.488 ( 0.883 -2.264 -0.000) 2.430 7.496 ( -0.906 -2.910 -0.000) 3.048 7.871 ( -2.816 2.601 0.000) 3.833 7.952 ( -0.615 6.671 0.000) 6.699 8.580 ( -1.715 1.002 0.000) 1.986 8.608 ( 1.269 3.212 0.000) 3.454 9.275 ( 2.436 -4.823 -0.000) 5.403 9.372 ( -0.699 -2.465 -0.000) 2.563 9.486 ( -2.270 0.370 -0.000) 2.300 9.593 ( 0.040 1.592 0.000) 1.593 23.663 ( 0.692 0.281 0.000) 0.747 23.672 ( -0.649 -0.134 -0.000) 0.662 24.458 ( -4.099 -1.472 -0.000) 4.355 24.554 ( 3.767 1.714 0.000) 4.139 24.654 ( 0.127 -0.464 -0.000) 0.481 24.735 ( 1.688 -4.363 -0.000) 4.678 24.806 ( -2.829 -2.993 -0.000) 4.119 25.223 ( 0.656 8.571 0.000) 8.596 ======================= Grid point 100 (56/86) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 1.128 -6.986 10.225) 12.435 1.204 ( 9.801 -0.885 7.911) 12.626 1.479 ( -4.324 -2.074 -4.505) 6.580 1.630 ( -4.917 6.329 -4.209) 9.053 1.805 ( -1.938 -0.736 -0.975) 2.291 1.938 ( -1.518 0.002 -3.551) 3.862 2.114 ( 3.166 1.776 0.123) 3.633 2.353 ( 1.752 0.847 -2.845) 3.447 2.387 ( 0.654 -0.554 7.969) 8.015 2.644 ( -1.963 1.365 -1.198) 2.674 2.785 ( 0.536 -0.912 -4.319) 4.447 2.855 ( 3.094 -0.994 -3.066) 4.467 3.170 ( -5.273 0.738 2.962) 6.093 3.391 ( -4.936 0.554 -7.835) 9.277 3.581 ( 1.450 -0.303 9.024) 9.144 3.808 ( 5.288 -1.235 8.517) 10.101 4.073 ( 0.872 1.485 -8.360) 8.535 4.203 ( 0.023 -3.127 -4.332) 5.343 7.361 ( 1.359 -2.277 4.367) 5.109 7.590 ( -0.440 -0.244 -6.841) 6.859 7.967 ( -3.648 6.309 5.889) 9.369 8.177 ( -7.469 4.553 0.288) 8.752 8.565 ( 0.219 1.736 0.449) 1.807 8.705 ( -2.466 1.304 -0.574) 2.848 9.206 ( 1.152 -1.872 1.688) 2.771 9.337 ( 2.788 -0.321 -2.896) 4.032 9.513 ( 0.883 -1.261 1.618) 2.233 9.581 ( -0.280 -0.056 -0.607) 0.671 23.642 ( 0.065 0.371 -0.002) 0.377 23.687 ( 0.078 -0.235 -0.078) 0.260 24.435 ( 1.120 1.037 -0.438) 1.588 24.497 ( 2.690 -2.104 -1.692) 3.811 24.604 ( 0.929 1.145 3.388) 3.695 24.719 ( -0.907 0.226 -1.661) 1.906 24.973 ( -4.658 -2.603 5.718) 7.821 25.249 ( -0.839 3.813 -4.346) 5.842 ======================= Grid point 101 (57/86) ======================= q-point: ( 0.12 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -18.609 13.139 0.000) 22.780 1.039 ( -13.770 -2.971 -0.000) 14.087 1.497 ( 1.561 -1.926 -0.000) 2.479 1.783 ( -13.710 -9.412 -0.000) 16.630 1.795 ( 12.336 0.733 0.000) 12.357 2.049 ( 8.277 5.249 0.000) 9.801 2.245 ( -4.983 7.024 0.000) 8.612 2.318 ( -0.610 -5.018 -0.000) 5.055 2.365 ( -0.593 2.426 0.000) 2.497 2.757 ( 9.055 4.339 0.000) 10.041 2.858 ( 1.101 -1.075 -0.000) 1.539 3.011 ( 5.959 -5.346 -0.000) 8.006 3.078 ( 2.380 6.391 0.000) 6.819 3.307 ( -9.173 -3.557 -0.000) 9.838 3.375 ( 0.040 3.188 0.000) 3.188 3.920 ( -3.894 -2.097 -0.000) 4.423 4.209 ( 4.979 -2.040 0.000) 5.381 4.310 ( 1.949 3.431 0.000) 3.946 7.384 ( -4.730 -1.482 -0.000) 4.957 7.496 ( 1.942 -0.074 0.000) 1.943 7.937 ( 4.807 1.472 0.000) 5.027 8.067 ( -0.808 5.257 0.000) 5.318 8.575 ( -0.680 1.484 0.000) 1.633 8.715 ( 1.828 3.167 0.000) 3.657 9.222 ( 4.164 -6.518 -0.000) 7.734 9.263 ( -1.984 -3.314 -0.000) 3.863 9.447 ( -3.094 0.286 -0.000) 3.107 9.622 ( -1.111 2.080 0.000) 2.358 23.654 ( -0.503 -0.325 -0.000) 0.599 23.682 ( 0.498 0.287 0.000) 0.575 24.344 ( -2.572 -1.713 -0.000) 3.090 24.631 ( -2.519 0.593 -0.000) 2.588 24.632 ( 2.303 -2.886 -0.000) 3.692 24.701 ( 2.720 -0.338 0.000) 2.741 24.717 ( -1.956 -1.493 -0.000) 2.460 25.408 ( 1.524 6.284 0.000) 6.466 ======================= Grid point 103 (58/86) ======================= q-point: ( 0.12 0.38 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -2.660 -9.025 14.006) 16.873 0.747 ( 13.147 1.466 12.799) 18.407 1.364 ( 10.144 -11.665 12.826) 20.087 1.643 ( -2.506 1.635 6.872) 7.495 1.851 ( -1.260 -2.193 -6.449) 6.927 1.960 ( 6.689 -3.888 -6.565) 10.146 2.181 ( -5.628 2.740 -5.123) 8.089 2.323 ( 0.667 1.243 -4.452) 4.670 2.495 ( -1.643 3.756 0.861) 4.189 2.624 ( 1.635 -0.937 4.037) 4.455 2.833 ( 1.800 -1.468 -8.705) 9.010 2.972 ( -1.511 -0.887 -6.310) 6.548 3.254 ( -4.369 2.962 3.171) 6.158 3.364 ( 1.336 0.506 6.897) 7.043 3.500 ( 3.462 -1.615 6.603) 7.629 3.646 ( -1.541 -0.423 -5.911) 6.123 4.223 ( 2.124 1.295 -6.776) 7.219 4.233 ( -0.999 -2.482 -4.899) 5.582 7.284 ( -2.177 1.992 2.601) 3.934 7.782 ( -1.375 1.279 -8.565) 8.768 7.970 ( -3.700 3.557 12.619) 13.623 8.383 ( -5.392 4.475 3.551) 7.856 8.596 ( 0.717 2.191 -0.290) 2.323 8.718 ( 1.627 -2.948 -1.913) 3.872 9.178 ( -1.606 1.226 1.126) 2.313 9.296 ( 2.435 -1.420 0.551) 2.872 9.449 ( 0.662 -1.630 -1.372) 2.231 9.576 ( 0.814 -0.421 -0.264) 0.954 23.646 ( -0.029 0.044 0.336) 0.340 23.687 ( -0.025 0.054 -0.460) 0.464 24.439 ( 0.314 -0.805 -1.896) 2.084 24.469 ( 2.294 -1.395 -3.453) 4.374 24.570 ( -3.027 4.389 6.051) 8.065 24.749 ( -0.509 -0.420 1.927) 2.037 24.908 ( -2.004 0.417 4.703) 5.129 25.375 ( 1.219 -0.590 -4.766) 4.955 ======================= Grid point 104 (59/86) ======================= q-point: ( 0.12 0.62 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 9.900 -2.678 9.633) 14.070 1.361 ( -2.728 1.940 -0.545) 3.392 1.486 ( 5.885 1.315 3.641) 7.044 1.608 ( -8.408 6.988 -6.369) 12.653 1.692 ( -3.228 0.209 1.788) 3.696 2.032 ( 4.316 -0.674 -0.109) 4.370 2.182 ( 6.827 -0.686 -3.461) 7.685 2.337 ( 0.460 -4.430 -0.018) 4.454 2.464 ( -2.587 6.246 2.954) 7.378 2.623 ( -0.636 0.199 -2.552) 2.638 2.781 ( 0.814 -0.170 -4.078) 4.162 2.855 ( 3.009 -4.187 -0.152) 5.159 3.101 ( -4.696 3.642 0.703) 5.984 3.412 ( -0.968 5.520 -5.228) 7.664 3.572 ( -1.494 -1.242 4.902) 5.273 3.861 ( 3.408 -2.648 9.857) 10.760 4.033 ( -0.055 -2.888 -3.526) 4.558 4.255 ( 3.406 1.902 -6.455) 7.542 7.367 ( 2.959 -0.875 3.264) 4.492 7.544 ( -2.805 -0.595 -4.759) 5.556 7.965 ( -4.499 1.384 4.241) 6.336 8.158 ( -4.280 5.580 -0.997) 7.102 8.618 ( -0.622 2.545 1.312) 2.930 8.699 ( -0.500 1.981 -1.786) 2.714 9.121 ( -0.597 -5.309 0.741) 5.394 9.326 ( -0.288 -2.774 0.240) 2.800 9.517 ( 0.436 0.139 1.288) 1.367 9.615 ( 1.070 1.330 -1.514) 2.282 23.655 ( 0.180 0.327 0.452) 0.586 23.678 ( -0.072 -0.427 -0.430) 0.610 24.466 ( 0.128 -2.239 -1.178) 2.533 24.503 ( 1.717 0.164 -0.120) 1.729 24.595 ( -0.273 -2.738 3.591) 4.524 24.729 ( -1.420 2.218 0.476) 2.677 24.813 ( -2.910 -0.790 0.002) 3.015 25.365 ( 1.313 4.336 -2.021) 4.961 ======================= Grid point 105 (60/86) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -15.314 0.835 -0.000) 15.337 1.112 ( -16.063 13.724 0.000) 21.128 1.432 ( 2.454 -3.641 -0.000) 4.391 1.592 ( -17.023 -7.396 -0.000) 18.560 1.782 ( 10.189 -1.518 0.000) 10.301 2.126 ( 8.593 1.789 0.000) 8.777 2.212 ( 2.620 -5.433 -0.000) 6.031 2.382 ( -6.501 5.718 0.000) 8.658 2.425 ( 2.644 2.875 0.000) 3.906 2.708 ( 3.727 -6.935 -0.000) 7.874 2.861 ( 1.049 1.623 0.000) 1.933 2.892 ( 4.024 -4.113 -0.000) 5.754 3.206 ( 0.252 2.905 0.000) 2.916 3.353 ( -3.711 7.461 0.000) 8.333 3.409 ( -1.412 -0.303 -0.000) 1.444 3.871 ( -2.894 -2.526 -0.000) 3.841 4.144 ( 6.163 -3.413 -0.000) 7.045 4.371 ( 1.626 1.914 0.000) 2.511 7.374 ( -5.291 0.484 -0.000) 5.313 7.501 ( 2.059 0.362 0.000) 2.090 7.948 ( 5.945 -0.444 0.000) 5.961 8.123 ( -1.608 -0.465 -0.000) 1.674 8.635 ( -0.530 3.040 0.000) 3.086 8.747 ( 1.386 -0.505 0.000) 1.475 9.120 ( 3.868 -1.410 0.000) 4.117 9.229 ( -1.130 0.401 -0.000) 1.199 9.446 ( -3.800 -0.349 -0.000) 3.816 9.646 ( -0.467 0.048 -0.000) 0.469 23.646 ( -0.220 -0.413 -0.000) 0.468 23.688 ( 0.340 0.223 0.000) 0.406 24.309 ( -1.391 -1.416 -0.000) 1.985 24.572 ( 1.669 -1.472 -0.000) 2.225 24.641 ( -3.043 0.140 -0.000) 3.046 24.707 ( 3.363 0.109 0.000) 3.365 24.721 ( -3.150 1.755 0.000) 3.606 25.486 ( 1.825 0.637 0.000) 1.933 ======================= Grid point 107 (61/86) ======================= q-point: ( 0.19 0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -1.097 3.388 15.791) 16.187 0.743 ( 11.238 -4.492 12.285) 17.245 1.220 ( 14.409 0.859 18.156) 23.195 1.666 ( -3.262 0.260 7.788) 8.447 1.842 ( 0.925 1.461 -7.964) 8.149 1.905 ( 6.096 -1.282 -6.927) 9.316 2.235 ( -3.201 2.048 -5.774) 6.913 2.297 ( 0.592 -1.809 -5.385) 5.712 2.569 ( -0.607 3.145 3.758) 4.938 2.579 ( -1.295 -4.111 5.045) 6.635 2.816 ( 2.116 -0.115 -9.629) 9.860 2.974 ( -1.967 1.031 -6.684) 7.043 3.298 ( -3.456 0.301 4.377) 5.585 3.366 ( 1.115 -0.659 6.097) 6.233 3.460 ( 2.881 -0.353 5.046) 5.821 3.656 ( 0.531 0.505 -5.356) 5.406 4.196 ( -1.527 -0.297 -6.514) 6.697 4.244 ( 2.860 0.306 -5.990) 6.645 7.316 ( -4.455 0.056 1.836) 4.818 7.795 ( -1.861 0.048 -8.442) 8.645 8.017 ( -4.381 0.076 12.839) 13.566 8.446 ( -5.102 0.649 4.020) 6.527 8.614 ( 0.553 -2.820 -0.449) 2.908 8.670 ( 3.593 1.889 -2.116) 4.578 9.214 ( -2.769 0.795 0.824) 2.996 9.249 ( 0.236 -1.018 1.616) 1.924 9.431 ( 0.833 0.374 -1.046) 1.389 9.575 ( 2.911 -0.151 -1.959) 3.512 23.646 ( 0.047 -0.004 0.427) 0.430 23.688 ( -0.157 -0.010 -0.539) 0.562 24.429 ( 0.905 0.142 -2.494) 2.657 24.447 ( 2.356 -0.243 -3.222) 3.999 24.629 ( -7.805 -0.789 6.139) 9.961 24.743 ( -0.387 0.571 2.897) 2.978 24.918 ( -1.860 0.605 4.184) 4.619 25.363 ( 4.471 -0.246 -5.002) 6.713 ======================= Grid point 108 (62/86) ======================= q-point: ( 0.19 0.56 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 9.218 0.225 10.175) 13.732 1.393 ( 3.777 0.100 1.471) 4.054 1.493 ( -1.913 0.510 4.408) 4.832 1.676 ( 2.594 -1.573 4.522) 5.445 1.780 ( -10.803 7.195 -5.439) 14.073 1.987 ( 3.246 -2.775 -5.176) 6.711 2.169 ( 8.876 -1.191 -3.363) 9.567 2.226 ( -1.161 -4.452 0.038) 4.601 2.585 ( -1.287 -2.973 2.232) 3.934 2.592 ( 0.782 4.355 0.368) 4.440 2.765 ( 1.524 -1.124 -5.016) 5.362 2.809 ( 2.135 -0.021 -3.665) 4.242 3.188 ( -3.357 3.765 1.712) 5.327 3.501 ( -1.576 1.995 -2.259) 3.401 3.569 ( -1.654 1.431 5.424) 5.848 3.784 ( 3.990 -4.707 6.573) 9.016 3.989 ( -0.591 -0.672 -3.712) 3.819 4.289 ( 3.656 1.142 -5.166) 6.431 7.367 ( 3.049 0.673 3.509) 4.697 7.543 ( -3.141 0.383 -4.399) 5.419 7.961 ( -5.044 -1.508 2.553) 5.851 8.241 ( -4.676 1.680 0.605) 5.006 8.648 ( 0.110 -1.125 0.719) 1.340 8.725 ( 1.009 0.863 -0.954) 1.634 9.056 ( -2.413 0.367 0.414) 2.475 9.276 ( -0.528 -1.581 0.503) 1.741 9.522 ( 0.806 0.256 1.304) 1.554 9.632 ( 1.195 0.108 -1.866) 2.219 23.653 ( -0.088 -0.540 0.127) 0.561 23.676 ( 0.143 0.332 -0.211) 0.418 24.421 ( -1.462 -1.794 -2.050) 3.092 24.490 ( 2.589 -0.876 -1.161) 2.970 24.565 ( -0.867 -0.365 5.359) 5.441 24.740 ( -0.546 -0.280 -1.037) 1.205 24.860 ( -3.733 3.942 1.980) 5.778 25.407 ( 2.405 -0.542 -2.284) 3.361 ======================= Grid point 119 (63/86) ======================= q-point: ( 0.19 -0.69 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 2.397 -0.928 5.240) 5.836 1.247 ( 0.446 -3.019 -0.348) 3.071 1.291 ( -1.493 2.214 -0.642) 2.747 1.540 ( -0.880 -3.521 -3.321) 4.920 1.831 ( -5.082 4.494 3.802) 7.777 1.920 ( 5.900 -3.340 -4.372) 8.067 2.061 ( -3.923 -4.543 -3.505) 6.951 2.084 ( 3.149 -6.425 3.786) 8.095 2.523 ( -1.566 5.552 -1.799) 6.042 2.632 ( 3.083 0.819 2.272) 3.916 2.760 ( -2.319 -1.002 -0.551) 2.586 2.873 ( 0.737 -3.925 0.129) 3.996 3.169 ( -0.748 1.866 0.272) 2.028 3.299 ( 0.604 -3.285 1.498) 3.661 3.685 ( -0.782 3.508 1.116) 3.763 3.764 ( 0.914 1.134 -2.009) 2.481 4.155 ( -0.456 1.407 -2.054) 2.531 4.247 ( 0.243 -3.253 1.687) 3.673 7.544 ( -1.067 3.797 -0.062) 3.945 7.604 ( 1.470 3.909 1.415) 4.409 7.755 ( -0.707 -4.197 -1.965) 4.687 7.848 ( 0.287 -6.214 1.017) 6.303 8.540 ( 0.223 0.038 0.044) 0.230 8.587 ( -0.204 -2.375 -0.090) 2.386 9.325 ( 0.035 2.973 0.078) 2.974 9.396 ( 0.053 0.316 -0.494) 0.588 9.528 ( 0.161 0.383 0.828) 0.926 9.550 ( -0.205 -1.091 -0.568) 1.247 23.651 ( 0.003 0.515 -0.220) 0.560 23.678 ( 0.004 -0.558 0.139) 0.575 24.453 ( -0.110 1.642 -1.498) 2.225 24.539 ( 0.232 -1.006 0.834) 1.328 24.730 ( 0.667 1.566 0.101) 1.705 24.774 ( 0.681 2.641 0.333) 2.747 24.826 ( -1.866 2.468 -0.041) 3.095 25.089 ( 0.379 -7.934 0.270) 7.947 ======================= Grid point 122 (64/86) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -0.189 -5.050 -0.000) 5.053 1.329 ( 0.773 10.338 0.000) 10.367 1.509 ( -4.676 13.196 0.000) 14.000 1.599 ( -0.509 -5.318 -0.000) 5.343 1.834 ( 3.651 2.153 0.000) 4.239 1.951 ( 0.701 -7.640 -0.000) 7.672 2.035 ( -6.537 -1.301 -0.000) 6.665 2.230 ( -2.885 -5.188 -0.000) 5.937 2.539 ( -6.327 0.634 -0.000) 6.359 2.590 ( 2.232 3.723 0.000) 4.341 2.827 ( 0.332 -2.102 -0.000) 2.128 2.855 ( 2.911 -4.158 -0.000) 5.076 3.264 ( 3.345 -1.436 0.000) 3.640 3.396 ( -4.988 2.273 0.000) 5.481 3.585 ( 4.129 6.471 0.000) 7.676 3.889 ( -0.057 2.371 0.000) 2.372 3.927 ( -2.634 -7.551 -0.000) 7.997 4.337 ( 0.015 -3.349 -0.000) 3.349 7.480 ( 1.080 -1.145 -0.000) 1.574 7.493 ( 2.452 1.977 0.000) 3.149 7.840 ( -2.819 -0.074 -0.000) 2.820 8.134 ( -3.994 4.021 0.000) 5.668 8.622 ( -3.031 -1.185 -0.000) 3.255 8.699 ( -2.828 0.596 -0.000) 2.890 9.139 ( 6.891 -1.230 0.000) 6.999 9.267 ( 1.901 -0.216 0.000) 1.913 9.510 ( -0.249 2.608 0.000) 2.620 9.626 ( -1.289 -0.598 -0.000) 1.421 23.638 ( -0.365 -0.044 -0.000) 0.367 23.687 ( 0.206 -0.121 -0.000) 0.239 24.325 ( -0.245 2.060 0.000) 2.074 24.539 ( 1.966 -2.406 -0.000) 3.107 24.643 ( -0.675 -1.868 -0.000) 1.986 24.694 ( 0.817 0.991 0.000) 1.285 24.862 ( 2.737 5.291 0.000) 5.957 25.386 ( -5.346 -2.813 -0.000) 6.041 ======================= Grid point 127 (65/86) ======================= q-point: (-0.81 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 1.034 -3.445 -0.000) 3.597 1.418 ( -2.960 0.447 -0.000) 2.994 1.458 ( -5.719 -0.701 -0.000) 5.762 1.483 ( -3.195 -3.772 -0.000) 4.944 1.771 ( -4.116 2.927 0.000) 5.051 1.872 ( 0.831 -2.542 -0.000) 2.675 2.050 ( 4.004 6.331 0.000) 7.491 2.282 ( 0.288 0.371 0.000) 0.470 2.508 ( -2.188 7.002 0.000) 7.336 2.571 ( -2.259 -3.938 -0.000) 4.540 2.789 ( 1.688 -2.857 -0.000) 3.318 2.867 ( 4.007 -1.592 0.000) 4.311 3.235 ( -1.376 -2.015 -0.000) 2.440 3.280 ( -8.311 -0.111 -0.000) 8.312 3.764 ( -0.698 -4.302 -0.000) 4.358 3.806 ( 3.655 7.057 0.000) 7.948 3.965 ( 4.267 -0.168 0.000) 4.270 4.237 ( -1.671 -4.305 -0.000) 4.618 7.490 ( 1.545 -1.025 -0.000) 1.854 7.519 ( 1.877 -3.523 -0.000) 3.992 7.860 ( -2.795 7.232 0.000) 7.754 8.100 ( -7.804 4.057 0.000) 8.795 8.552 ( -0.923 -0.041 -0.000) 0.924 8.662 ( -3.346 1.956 0.000) 3.876 9.275 ( 5.607 0.497 0.000) 5.629 9.285 ( 1.347 -1.706 -0.000) 2.174 9.543 ( 0.455 0.659 0.000) 0.801 9.582 ( -1.443 -0.757 -0.000) 1.630 23.636 ( 0.146 0.122 0.000) 0.190 23.689 ( 0.007 -0.012 -0.000) 0.014 24.386 ( 1.695 2.220 0.000) 2.793 24.539 ( 2.828 -2.825 -0.000) 3.997 24.615 ( -0.670 0.858 0.000) 1.088 24.715 ( 1.759 -1.617 -0.000) 2.390 25.039 ( 1.213 7.330 0.000) 7.430 25.160 ( -8.216 -4.535 -0.000) 9.384 ======================= Grid point 132 (66/86) ======================= q-point: ( 0.19 0.81 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 3.624 1.435 0.000) 3.898 1.320 ( -10.456 3.491 -0.000) 11.023 1.369 ( -0.163 0.154 0.000) 0.224 1.523 ( 8.546 -0.286 0.000) 8.551 1.698 ( -6.488 0.597 -0.000) 6.515 1.971 ( 6.039 4.101 0.000) 7.299 2.227 ( 3.094 -1.249 0.000) 3.336 2.275 ( -3.276 4.586 0.000) 5.636 2.485 ( -0.011 1.931 0.000) 1.931 2.546 ( -3.596 -0.889 -0.000) 3.704 2.792 ( 2.795 -1.714 -0.000) 3.279 2.919 ( 2.963 -0.296 0.000) 2.978 3.084 ( -6.315 -2.581 -0.000) 6.822 3.234 ( 0.714 4.036 0.000) 4.099 3.669 ( -3.553 -2.263 -0.000) 4.212 4.017 ( 3.499 3.627 0.000) 5.039 4.059 ( 6.798 0.103 0.000) 6.799 4.108 ( -1.918 -3.872 -0.000) 4.321 7.472 ( 0.654 -2.576 -0.000) 2.658 7.486 ( 1.151 -2.048 -0.000) 2.349 7.977 ( -1.837 7.799 0.000) 8.012 7.993 ( -8.018 2.360 -0.000) 8.359 8.585 ( 0.908 2.710 0.000) 2.858 8.632 ( -3.107 1.612 0.000) 3.500 9.241 ( 0.832 -4.500 -0.000) 4.576 9.360 ( 1.946 -0.759 0.000) 2.089 9.533 ( -2.089 -0.158 -0.000) 2.095 9.576 ( 1.430 0.765 0.000) 1.622 23.650 ( 0.542 0.422 0.000) 0.687 23.683 ( -0.340 -0.286 -0.000) 0.444 24.480 ( 3.154 1.643 0.000) 3.556 24.513 ( -0.392 -2.630 -0.000) 2.659 24.649 ( -0.328 2.827 0.000) 2.846 24.698 ( 1.597 -3.324 -0.000) 3.688 24.898 ( -6.022 -4.795 -0.000) 7.698 25.213 ( 0.573 7.588 0.000) 7.610 ======================= Grid point 136 (67/86) ======================= q-point: ( 0.19 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 6.648 -3.784 9.460) 12.166 1.119 ( -3.579 -10.316 13.187) 17.121 1.571 ( -2.263 -3.637 -2.313) 4.868 1.617 ( 1.702 2.806 -4.327) 5.431 1.848 ( -2.130 -0.353 -1.102) 2.424 1.990 ( 1.080 -1.861 -5.830) 6.214 2.094 ( -3.383 2.964 2.275) 5.041 2.237 ( 6.666 -1.157 1.541) 6.939 2.452 ( -5.233 1.322 2.806) 6.084 2.665 ( 0.605 0.451 0.077) 0.759 2.743 ( 2.544 -4.189 -6.059) 7.793 2.817 ( 1.050 2.528 -6.130) 6.713 3.258 ( -2.766 1.824 1.343) 3.575 3.506 ( -5.315 -1.354 -1.678) 5.735 3.554 ( 1.192 -0.265 7.588) 7.686 3.708 ( 3.686 -1.723 6.302) 7.502 4.037 ( 1.864 1.981 -7.633) 8.104 4.212 ( -0.283 -4.450 -5.079) 6.759 7.345 ( 0.383 -0.714 4.917) 4.984 7.596 ( -0.119 1.280 -7.328) 7.440 8.043 ( -3.363 7.134 5.796) 9.788 8.323 ( -5.341 5.114 1.340) 7.515 8.571 ( -1.391 -0.052 0.263) 1.417 8.733 ( 0.167 -0.234 -0.242) 0.376 9.172 ( 2.297 2.051 1.178) 3.297 9.280 ( 1.732 0.336 -1.513) 2.324 9.495 ( 0.743 -2.286 1.226) 2.698 9.588 ( -0.333 -1.952 -1.616) 2.556 23.646 ( -0.367 0.310 0.019) 0.480 23.682 ( 0.350 -0.157 -0.140) 0.408 24.424 ( 0.092 0.291 -1.973) 1.997 24.445 ( 1.751 -2.060 -1.167) 2.945 24.598 ( -0.465 2.701 5.026) 5.725 24.738 ( -0.789 0.882 -1.753) 2.115 25.013 ( 1.274 2.051 6.681) 7.104 25.292 ( -3.103 -1.898 -5.554) 6.639 ======================= Grid point 137 (68/86) ======================= q-point: ( 0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -16.560 11.294 0.000) 20.045 1.291 ( -8.118 0.281 -0.000) 8.123 1.418 ( 5.210 -2.745 -0.000) 5.889 1.570 ( 6.749 0.727 0.000) 6.788 1.846 ( 10.492 4.383 0.000) 11.371 1.994 ( -6.052 -6.183 -0.000) 8.652 2.304 ( -0.812 -0.879 -0.000) 1.197 2.312 ( 6.190 1.973 0.000) 6.497 2.401 ( -6.571 1.778 -0.000) 6.807 2.616 ( 4.220 4.379 0.000) 6.082 2.818 ( 2.784 -1.283 -0.000) 3.065 2.934 ( 2.096 -6.026 -0.000) 6.380 3.027 ( 0.726 6.624 0.000) 6.664 3.369 ( 0.461 5.145 0.000) 5.166 3.489 ( -7.947 -2.661 -0.000) 8.381 3.993 ( -2.798 -2.840 -0.000) 3.987 4.094 ( 5.862 -3.457 -0.000) 6.806 4.245 ( 4.237 3.974 0.000) 5.809 7.455 ( -1.447 -0.963 -0.000) 1.738 7.460 ( 1.397 -0.464 0.000) 1.472 7.902 ( -2.143 0.358 -0.000) 2.173 8.092 ( -1.612 6.013 0.000) 6.225 8.607 ( -2.222 1.804 0.000) 2.862 8.680 ( 1.484 3.271 0.000) 3.592 9.154 ( 2.240 -6.189 -0.000) 6.582 9.307 ( -1.854 -3.258 -0.000) 3.749 9.501 ( -2.144 0.788 -0.000) 2.284 9.625 ( 0.797 1.260 0.000) 1.491 23.665 ( -0.437 -0.583 -0.000) 0.729 23.671 ( 0.527 0.450 0.000) 0.693 24.408 ( -3.156 -2.913 -0.000) 4.295 24.569 ( 3.497 -0.893 0.000) 3.609 24.659 ( 1.327 -2.010 -0.000) 2.409 24.684 ( -2.495 2.293 0.000) 3.388 24.752 ( -1.651 -1.389 -0.000) 2.158 25.377 ( 1.492 5.644 0.000) 5.837 ======================= Grid point 140 (69/86) ======================= q-point: ( 0.19 0.56 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 4.253 -4.198 13.744) 14.987 1.206 ( 11.993 0.532 5.575) 13.236 1.453 ( -1.209 0.348 -7.159) 7.268 1.754 ( -5.525 2.476 4.690) 7.658 1.817 ( 0.749 3.992 0.513) 4.094 1.937 ( -0.618 0.086 -3.959) 4.008 2.048 ( 5.047 -6.084 -1.552) 8.056 2.313 ( 1.971 -2.160 1.072) 3.114 2.479 ( -0.537 5.301 1.661) 5.582 2.670 ( -2.422 0.796 -0.712) 2.647 2.741 ( 3.185 -2.616 -6.697) 7.863 2.816 ( 0.215 -2.719 -4.348) 5.133 3.219 ( -5.558 3.334 3.875) 7.551 3.436 ( -1.460 3.767 -5.822) 7.087 3.580 ( 0.383 -0.075 7.294) 7.304 3.756 ( 5.760 -3.389 8.267) 10.630 4.067 ( -2.058 -2.278 -5.911) 6.660 4.175 ( 3.934 0.830 -7.072) 8.135 7.335 ( 0.064 -0.305 4.890) 4.900 7.588 ( -1.689 0.147 -7.503) 7.692 8.075 ( -5.592 3.314 8.128) 10.407 8.272 ( -6.354 4.556 -1.558) 7.972 8.618 ( 0.582 3.078 0.871) 3.252 8.713 ( -0.372 -0.899 -0.678) 1.186 9.155 ( -2.396 -2.677 0.566) 3.637 9.315 ( 1.280 -1.621 -0.922) 2.262 9.489 ( 2.036 -0.789 2.031) 2.982 9.587 ( 1.724 0.471 -2.053) 2.722 23.652 ( 0.064 0.444 0.297) 0.538 23.679 ( -0.014 -0.440 -0.352) 0.564 24.436 ( 1.765 -0.806 -0.583) 2.026 24.464 ( 2.392 -1.284 -2.368) 3.602 24.617 ( -1.848 0.391 4.074) 4.490 24.757 ( -1.149 2.175 0.975) 2.646 24.906 ( -5.540 -2.011 2.665) 6.469 25.328 ( 2.308 2.772 -3.466) 5.002 ======================= Grid point 141 (70/86) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -10.986 1.103 -0.000) 11.042 1.324 ( 4.764 -1.307 0.000) 4.940 1.447 ( -13.221 8.698 0.000) 15.826 1.591 ( 6.748 0.967 0.000) 6.817 1.858 ( -7.467 -5.840 -0.000) 9.480 1.921 ( 10.403 2.446 0.000) 10.686 2.185 ( 0.119 -7.227 -0.000) 7.228 2.302 ( 8.004 -2.692 0.000) 8.444 2.510 ( -5.426 5.299 0.000) 7.584 2.640 ( 2.353 -2.399 -0.000) 3.361 2.810 ( 3.955 0.863 0.000) 4.048 2.843 ( 1.957 -2.321 -0.000) 3.036 3.169 ( 0.878 5.894 0.000) 5.959 3.441 ( -1.629 1.003 0.000) 1.913 3.490 ( -7.482 3.238 -0.000) 8.153 3.931 ( -2.526 -2.985 -0.000) 3.911 4.004 ( 7.053 -4.535 -0.000) 8.386 4.312 ( 3.877 2.279 0.000) 4.497 7.456 ( -1.718 0.990 0.000) 1.983 7.462 ( 1.423 0.553 0.000) 1.526 7.888 ( -1.116 -1.616 -0.000) 1.964 8.170 ( -2.885 0.943 -0.000) 3.035 8.650 ( -0.708 1.166 0.000) 1.364 8.725 ( 0.726 0.578 0.000) 0.928 9.062 ( 1.540 -0.958 -0.000) 1.813 9.256 ( -1.386 -1.107 -0.000) 1.774 9.512 ( -2.386 0.168 -0.000) 2.391 9.639 ( 1.062 0.063 0.000) 1.064 23.650 ( -0.183 -0.705 -0.000) 0.729 23.680 ( 0.337 0.419 0.000) 0.538 24.352 ( -2.512 -2.191 -0.000) 3.333 24.533 ( 2.233 -1.345 -0.000) 2.607 24.648 ( 1.963 0.055 0.000) 1.963 24.692 ( -1.613 -0.535 -0.000) 1.699 24.790 ( -3.784 3.723 0.000) 5.308 25.442 ( 2.462 0.234 0.000) 2.473 ======================= Grid point 143 (71/86) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 0.000 0.000 14.407) 14.407 0.610 ( 0.000 0.000 14.407) 14.407 1.024 ( 0.000 0.000 24.698) 24.698 1.707 ( 0.000 0.000 10.732) 10.732 1.831 ( -0.000 -0.000 -8.862) 8.862 1.831 ( -0.000 -0.000 -8.862) 8.862 2.264 ( -0.000 -0.000 -5.346) 5.346 2.264 ( -0.000 -0.000 -5.346) 5.346 2.595 ( 0.000 0.000 6.595) 6.595 2.595 ( 0.000 0.000 6.595) 6.595 2.793 ( -0.000 -0.000 -10.655) 10.655 2.997 ( -0.000 -0.000 -8.934) 8.934 3.353 ( 0.000 0.000 6.994) 6.994 3.353 ( 0.000 0.000 6.994) 6.994 3.404 ( 0.000 0.000 1.363) 1.363 3.653 ( -0.000 -0.000 -4.881) 4.881 4.211 ( -0.000 -0.000 -6.614) 6.614 4.211 ( -0.000 -0.000 -6.614) 6.614 7.383 ( -0.000 -0.000 -0.825) 0.825 7.814 ( -0.000 -0.000 -8.915) 8.915 8.081 ( 0.000 0.000 13.366) 13.366 8.511 ( 0.000 0.000 5.116) 5.116 8.607 ( -0.000 -0.000 -1.127) 1.127 8.607 ( -0.000 -0.000 -1.127) 1.127 9.247 ( 0.000 0.000 1.602) 1.602 9.247 ( 0.000 0.000 1.602) 1.602 9.421 ( -0.000 -0.000 -2.211) 2.211 9.538 ( -0.000 -0.000 -3.372) 3.372 23.646 ( 0.000 0.000 0.465) 0.465 23.689 ( -0.000 -0.000 -0.555) 0.555 24.419 ( -0.000 -0.000 -2.685) 2.685 24.419 ( -0.000 -0.000 -2.685) 2.685 24.748 ( 0.000 0.000 3.118) 3.118 24.748 ( 0.000 0.000 3.118) 3.118 24.937 ( 0.000 0.000 4.081) 4.081 25.290 ( -0.000 -0.000 -3.154) 3.154 ======================= Grid point 144 (72/86) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 5.124 1.545 13.359) 14.391 1.196 ( 11.779 -2.193 7.889) 14.346 1.499 ( 0.400 3.814 -6.055) 7.167 1.710 ( -0.832 -5.242 5.932) 7.960 1.880 ( 2.929 -1.018 -0.439) 3.132 1.946 ( 4.297 1.481 -3.114) 5.509 2.039 ( -3.238 6.771 -1.689) 7.693 2.240 ( 0.122 -4.694 0.091) 4.697 2.557 ( -0.481 -0.943 -0.139) 1.068 2.630 ( -1.576 -1.052 2.668) 3.273 2.720 ( 4.328 0.216 -8.228) 9.300 2.792 ( -1.861 0.763 -5.701) 6.045 3.274 ( -4.331 1.280 2.091) 4.977 3.516 ( 0.442 2.951 -0.592) 3.043 3.575 ( 0.362 -0.853 6.526) 6.592 3.687 ( 5.067 -2.217 5.124) 7.540 4.023 ( -2.126 -0.952 -5.943) 6.383 4.202 ( 4.442 1.145 -6.487) 7.945 7.338 ( -0.421 0.317 4.977) 5.005 7.594 ( -2.032 0.266 -7.527) 7.801 8.094 ( -7.153 -1.188 7.023) 10.095 8.354 ( -5.817 2.277 -0.371) 6.258 8.638 ( 0.835 -3.631 0.817) 3.815 8.700 ( 1.481 2.185 -0.184) 2.646 9.129 ( -4.204 0.806 -0.647) 4.329 9.280 ( 0.096 -1.316 0.899) 1.596 9.484 ( 2.616 0.224 1.700) 3.128 9.593 ( 2.679 -0.014 -2.747) 3.837 23.654 ( -0.062 -0.302 0.350) 0.466 23.675 ( -0.027 0.188 -0.442) 0.481 24.422 ( 1.288 -0.201 -1.325) 1.859 24.440 ( 2.064 -0.846 -1.976) 2.980 24.615 ( -3.960 -0.731 4.999) 6.420 24.757 ( -1.190 -1.206 -0.060) 1.695 24.943 ( -3.950 4.267 3.869) 6.984 25.345 ( 3.497 -1.201 -4.132) 5.545 ======================= Grid point 159 (73/86) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -0.633 -1.266 0.000) 1.416 1.190 ( 0.633 1.266 0.000) 1.416 1.407 ( -3.360 -6.720 -0.000) 7.514 1.407 ( 3.360 6.720 -0.000) 7.514 1.936 ( -1.520 -3.039 0.000) 3.398 1.936 ( 1.520 3.039 -0.000) 3.398 1.965 ( -1.250 -2.500 0.000) 2.795 1.965 ( 1.250 2.500 0.000) 2.795 2.619 ( -1.392 -2.783 0.000) 3.112 2.619 ( 1.392 2.783 -0.000) 3.112 2.783 ( -1.706 -3.412 -0.000) 3.815 2.783 ( 1.706 3.412 0.000) 3.815 3.228 ( -1.511 -3.023 -0.000) 3.380 3.228 ( 1.511 3.023 0.000) 3.380 3.752 ( -1.020 -2.041 0.000) 2.282 3.752 ( 1.020 2.041 0.000) 2.282 4.190 ( -0.949 -1.898 0.000) 2.123 4.190 ( 0.949 1.898 0.000) 2.123 7.628 ( -1.534 -3.068 0.000) 3.430 7.628 ( 1.534 3.068 0.000) 3.430 7.733 ( -1.814 -3.627 -0.000) 4.055 7.733 ( 1.814 3.627 0.000) 4.055 8.551 ( -0.491 -0.982 0.000) 1.098 8.551 ( 0.491 0.982 0.000) 1.098 9.375 ( -0.863 -1.727 0.000) 1.931 9.375 ( 0.863 1.727 0.000) 1.931 9.537 ( -0.219 -0.438 0.000) 0.490 9.537 ( 0.219 0.438 0.000) 0.490 23.665 ( -0.315 -0.631 0.000) 0.705 23.665 ( 0.315 0.631 0.000) 0.705 24.498 ( -1.090 -2.179 -0.000) 2.437 24.498 ( 1.090 2.179 0.000) 2.437 24.768 ( -0.834 -1.669 0.000) 1.866 24.768 ( 0.834 1.669 0.000) 1.866 24.936 ( -2.950 -5.901 0.000) 6.597 24.936 ( 2.950 5.901 0.000) 6.597 ======================= Grid point 164 (74/86) ======================= q-point: (-0.75 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 1.667 -5.432 -0.000) 5.682 1.435 ( 1.405 -1.663 -0.000) 2.177 1.534 ( -1.583 -1.144 -0.000) 1.953 1.655 ( -11.114 -4.183 -0.000) 11.875 1.810 ( 0.761 3.791 0.000) 3.867 1.838 ( 3.038 -1.413 -0.000) 3.350 2.061 ( -5.301 3.617 0.000) 6.418 2.217 ( 4.465 1.115 0.000) 4.603 2.583 ( -3.551 3.070 0.000) 4.694 2.610 ( -1.530 -2.450 -0.000) 2.889 2.760 ( 5.378 -3.653 -0.000) 6.502 2.763 ( 0.547 -3.416 -0.000) 3.459 3.247 ( 0.561 0.148 0.000) 0.580 3.447 ( -5.890 2.193 -0.000) 6.285 3.714 ( 4.904 5.327 0.000) 7.240 3.777 ( -1.434 -6.457 -0.000) 6.615 3.925 ( -0.483 0.884 0.000) 1.007 4.251 ( 0.465 -4.701 -0.000) 4.724 7.464 ( 0.992 -0.279 0.000) 1.031 7.479 ( 1.750 -2.037 -0.000) 2.686 7.927 ( -3.377 7.266 0.000) 8.012 8.230 ( -3.885 4.987 0.000) 6.322 8.594 ( -3.159 -1.300 -0.000) 3.416 8.718 ( -1.561 1.079 0.000) 1.897 9.142 ( 6.312 1.387 0.000) 6.462 9.264 ( 0.312 -0.099 0.000) 0.327 9.540 ( -0.092 0.129 0.000) 0.158 9.603 ( -0.510 -1.545 -0.000) 1.627 23.639 ( -0.484 0.165 -0.000) 0.512 23.685 ( 0.396 -0.147 0.000) 0.423 24.372 ( -0.389 2.201 0.000) 2.235 24.486 ( 1.605 -2.578 -0.000) 3.037 24.631 ( -0.468 0.883 0.000) 1.000 24.695 ( 0.084 -0.598 -0.000) 0.604 24.985 ( 3.876 6.287 0.000) 7.385 25.311 ( -5.684 -4.372 -0.000) 7.171 ======================= Grid point 169 (75/86) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 2.312 -0.698 0.000) 2.415 1.298 ( 1.110 -7.361 -0.000) 7.444 1.382 ( 1.498 -3.738 -0.000) 4.027 1.582 ( -6.738 8.325 0.000) 10.710 1.833 ( -4.996 1.641 -0.000) 5.259 1.852 ( 3.517 0.370 0.000) 3.536 2.150 ( 3.051 1.255 0.000) 3.299 2.309 ( 0.193 1.767 0.000) 1.777 2.495 ( -0.657 -1.629 -0.000) 1.757 2.603 ( -1.022 1.050 0.000) 1.465 2.743 ( 1.223 -1.209 -0.000) 1.720 2.822 ( 5.115 -2.545 -0.000) 5.714 3.238 ( -1.127 2.703 0.000) 2.929 3.274 ( -10.154 -0.142 -0.000) 10.155 3.704 ( 0.248 -1.642 -0.000) 1.661 3.913 ( 6.871 0.270 0.000) 6.877 3.957 ( 1.974 2.374 0.000) 3.088 4.138 ( -1.032 -4.953 -0.000) 5.060 7.459 ( 0.527 -1.758 -0.000) 1.835 7.468 ( 0.380 -1.005 -0.000) 1.075 8.029 ( -3.079 8.495 0.000) 9.036 8.176 ( -8.859 2.864 -0.000) 9.310 8.570 ( 0.509 1.875 0.000) 1.943 8.699 ( -2.839 1.327 0.000) 3.134 9.238 ( -0.483 -2.975 -0.000) 3.014 9.292 ( 4.423 0.875 0.000) 4.509 9.541 ( 1.670 -0.543 0.000) 1.756 9.564 ( -0.686 -0.955 -0.000) 1.175 23.642 ( 0.114 0.494 0.000) 0.507 23.686 ( 0.069 -0.326 -0.000) 0.334 24.427 ( 1.873 1.331 0.000) 2.298 24.482 ( 2.542 -2.531 -0.000) 3.587 24.669 ( -1.026 4.088 0.000) 4.215 24.676 ( 0.394 -1.651 -0.000) 1.697 25.048 ( -7.866 -5.923 -0.000) 9.847 25.187 ( 2.238 6.397 0.000) 6.777 ======================= Grid point 174 (76/86) ======================= q-point: ( 0.25 0.75 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 6.188 -4.338 -0.000) 7.557 1.277 ( 4.815 3.723 0.000) 6.087 1.528 ( -14.070 9.881 0.000) 17.193 1.535 ( 7.047 0.976 0.000) 7.114 1.715 ( -4.234 1.624 -0.000) 4.535 2.032 ( 2.950 -0.156 0.000) 2.954 2.146 ( 7.607 -4.173 -0.000) 8.676 2.317 ( -0.552 -2.112 -0.000) 2.183 2.537 ( -5.760 1.641 -0.000) 5.989 2.560 ( 1.626 3.972 0.000) 4.292 2.743 ( 3.976 -2.683 -0.000) 4.796 2.854 ( 4.811 -4.526 -0.000) 6.605 3.113 ( -7.490 4.239 0.000) 8.606 3.357 ( 0.625 6.754 0.000) 6.783 3.629 ( -5.112 -1.312 -0.000) 5.277 3.968 ( 6.078 -4.663 -0.000) 7.661 4.030 ( -0.789 -3.475 -0.000) 3.563 4.142 ( 5.217 4.309 0.000) 6.766 7.442 ( 0.288 -0.403 -0.000) 0.495 7.454 ( 0.697 -0.851 -0.000) 1.099 8.018 ( -8.057 -0.082 -0.000) 8.057 8.136 ( -2.694 6.955 0.000) 7.459 8.653 ( 1.127 3.478 0.000) 3.656 8.661 ( -2.673 1.008 -0.000) 2.856 9.131 ( -0.143 -5.447 -0.000) 5.449 9.327 ( 0.097 -2.228 -0.000) 2.230 9.538 ( -1.171 0.372 -0.000) 1.229 9.592 ( 2.258 0.743 0.000) 2.377 23.661 ( 0.413 0.615 0.000) 0.741 23.672 ( -0.256 -0.749 -0.000) 0.791 24.453 ( -0.649 -2.857 -0.000) 2.930 24.496 ( 3.346 -0.345 0.000) 3.364 24.644 ( 0.038 -1.450 -0.000) 1.451 24.733 ( -2.068 3.543 0.000) 4.103 24.809 ( -4.356 -2.185 -0.000) 4.874 25.342 ( 1.945 4.320 0.000) 4.737 ======================= Grid point 178 (77/86) ======================= q-point: ( 0.25 0.50 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -1.147 -5.575 13.717) 14.850 0.974 ( 8.378 -1.465 9.732) 12.925 1.494 ( -2.004 -2.507 -1.703) 3.634 1.680 ( 5.867 3.512 -2.835) 7.402 1.827 ( 0.886 -5.161 4.295) 6.773 1.896 ( 2.785 -3.016 0.147) 4.108 2.105 ( -6.188 0.018 -2.062) 6.522 2.245 ( 4.555 0.082 -1.733) 4.874 2.531 ( -4.463 5.219 1.471) 7.023 2.663 ( 2.245 -2.525 -7.934) 8.624 2.700 ( 0.932 1.510 2.925) 3.421 2.828 ( -0.466 -1.324 -7.233) 7.368 3.314 ( -3.561 3.388 2.857) 5.685 3.478 ( -2.302 -0.329 0.728) 2.437 3.564 ( 1.031 0.352 1.633) 1.963 3.642 ( 4.750 -4.061 7.036) 9.411 4.078 ( 1.551 1.544 -7.445) 7.760 4.123 ( 0.290 -3.459 -6.017) 6.946 7.356 ( -1.514 1.326 4.893) 5.290 7.619 ( -1.139 0.928 -8.141) 8.272 8.184 ( -4.467 5.618 9.011) 11.520 8.412 ( -6.553 3.325 -0.357) 7.357 8.594 ( 1.547 2.373 -0.093) 2.834 8.703 ( 1.401 -2.949 0.210) 3.271 9.207 ( -1.994 1.096 1.646) 2.808 9.283 ( 1.342 -0.202 -1.782) 2.240 9.445 ( 1.878 -2.019 1.052) 2.951 9.545 ( 2.038 -1.956 -2.454) 3.742 23.653 ( -0.141 0.298 0.334) 0.470 23.678 ( 0.085 -0.168 -0.405) 0.447 24.406 ( 1.044 -1.237 -1.236) 2.037 24.415 ( 1.889 -1.161 -1.939) 2.945 24.672 ( -3.282 3.734 4.084) 6.434 24.773 ( -0.344 2.028 0.499) 2.117 25.010 ( -3.218 -1.548 5.521) 6.575 25.275 ( 2.176 -0.142 -5.433) 5.854 ======================= Grid point 179 (78/86) ======================= q-point: ( 0.31 0.69 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 6.981 -2.161 0.000) 7.308 1.366 ( 3.092 4.405 0.000) 5.382 1.548 ( 4.071 0.108 0.000) 4.073 1.719 ( -11.316 7.277 0.000) 13.454 1.768 ( -0.701 3.187 0.000) 3.264 1.897 ( 2.939 -10.422 -0.000) 10.828 2.141 ( 6.624 2.331 0.000) 7.022 2.206 ( -2.024 -7.198 -0.000) 7.478 2.604 ( -3.620 3.232 0.000) 4.853 2.617 ( 0.113 0.799 0.000) 0.807 2.697 ( 6.597 -0.781 0.000) 6.643 2.777 ( 3.769 -2.266 -0.000) 4.397 3.204 ( -3.763 3.580 0.000) 5.194 3.473 ( -1.225 3.204 0.000) 3.430 3.633 ( -5.694 2.107 -0.000) 6.071 3.855 ( 7.013 -5.553 -0.000) 8.945 3.964 ( -0.531 -2.758 -0.000) 2.809 4.217 ( 4.994 2.725 0.000) 5.689 7.447 ( -0.000 0.667 0.000) 0.667 7.452 ( 1.032 0.679 0.000) 1.235 7.991 ( -7.711 -2.409 -0.000) 8.078 8.243 ( -4.074 2.603 0.000) 4.835 8.658 ( -0.021 -1.854 -0.000) 1.854 8.714 ( 0.404 1.898 0.000) 1.941 9.061 ( -1.499 0.162 -0.000) 1.508 9.281 ( -0.820 -1.804 -0.000) 1.981 9.542 ( -0.334 -0.000 -0.000) 0.334 9.604 ( 2.271 0.339 0.000) 2.297 23.654 ( -0.204 -0.864 -0.000) 0.887 23.674 ( 0.278 0.598 0.000) 0.659 24.400 ( -1.642 -2.087 -0.000) 2.655 24.478 ( 2.844 -0.692 0.000) 2.927 24.634 ( -0.625 0.008 -0.000) 0.625 24.715 ( -0.994 -1.983 -0.000) 2.218 24.882 ( -4.894 5.615 0.000) 7.449 25.381 ( 3.373 -0.792 0.000) 3.465 ======================= Grid point 183 (79/86) ======================= q-point: ( 0.31 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -0.470 1.284 13.110) 13.181 0.963 ( 9.263 -1.277 9.584) 13.390 1.489 ( 1.050 1.724 5.389) 5.755 1.674 ( 1.573 -5.445 -3.186) 6.502 1.761 ( 7.586 3.558 -0.395) 8.388 1.884 ( 0.195 -0.002 3.769) 3.774 2.142 ( -3.349 3.761 -3.466) 6.113 2.210 ( 2.483 -3.259 -2.517) 4.809 2.613 ( -2.821 -1.008 -2.597) 3.965 2.641 ( -0.030 2.565 -2.792) 3.791 2.678 ( -1.593 -2.850 2.676) 4.221 2.820 ( -0.063 0.958 -7.734) 7.793 3.361 ( -4.012 -0.135 2.482) 4.720 3.494 ( 0.956 1.300 4.207) 4.506 3.565 ( 1.357 -1.711 -1.885) 2.885 3.577 ( 4.676 0.741 6.187) 7.791 4.063 ( -1.401 -0.811 -6.549) 6.746 4.116 ( 3.384 0.821 -6.665) 7.520 7.375 ( -2.521 0.049 4.398) 5.070 7.631 ( -1.395 0.069 -8.188) 8.306 8.242 ( -6.470 -0.440 9.860) 11.801 8.474 ( -5.443 2.043 -0.975) 5.895 8.613 ( 1.547 -4.646 0.177) 4.900 8.656 ( 2.916 2.937 0.283) 4.148 9.220 ( -4.107 0.339 -0.240) 4.128 9.276 ( 0.215 -0.357 1.010) 1.093 9.423 ( 2.794 0.020 0.611) 2.860 9.520 ( 3.878 -0.042 -3.321) 5.106 23.655 ( -0.030 -0.051 0.504) 0.508 23.677 ( -0.113 0.030 -0.567) 0.579 24.391 ( 1.189 0.041 -1.326) 1.781 24.398 ( 1.725 -0.176 -1.757) 2.469 24.721 ( -5.528 0.096 3.311) 6.444 24.784 ( -1.109 -1.048 1.228) 1.959 25.011 ( -2.100 1.884 5.123) 5.849 25.264 ( 3.837 -0.779 -5.127) 6.451 ======================= Grid point 207 (80/86) ======================= q-point: (-0.69 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 4.126 -3.024 -0.000) 5.116 1.293 ( -0.059 -9.848 -0.000) 9.848 1.505 ( -10.818 -6.764 -0.000) 12.759 1.547 ( 6.906 2.830 0.000) 7.463 1.871 ( -1.801 2.547 0.000) 3.119 1.897 ( -1.490 2.079 0.000) 2.558 2.144 ( -3.156 2.148 0.000) 3.818 2.242 ( 6.814 1.101 0.000) 6.902 2.516 ( -1.697 -3.778 -0.000) 4.142 2.608 ( -0.697 -1.310 -0.000) 1.484 2.724 ( 4.008 -0.351 0.000) 4.023 2.733 ( 0.545 1.043 0.000) 1.177 3.273 ( -1.827 2.361 0.000) 2.986 3.469 ( -7.382 -0.353 -0.000) 7.391 3.670 ( 2.032 -3.425 -0.000) 3.982 3.783 ( 5.233 0.438 0.000) 5.251 3.939 ( -0.208 1.267 0.000) 1.284 4.146 ( 0.488 -5.142 -0.000) 5.165 7.450 ( 0.363 -0.312 -0.000) 0.479 7.467 ( -0.034 0.414 0.000) 0.415 8.102 ( -3.722 8.929 0.000) 9.674 8.334 ( -4.941 4.540 0.000) 6.710 8.574 ( -1.520 -0.421 -0.000) 1.577 8.734 ( -0.142 0.097 0.000) 0.172 9.188 ( 4.945 2.749 0.000) 5.658 9.259 ( -1.411 -0.542 -0.000) 1.512 9.516 ( 0.553 -2.201 -0.000) 2.269 9.563 ( 0.620 -2.283 -0.000) 2.366 23.646 ( -0.438 0.439 0.000) 0.620 23.681 ( 0.420 -0.253 -0.000) 0.490 24.403 ( 0.401 0.444 0.000) 0.598 24.434 ( 1.593 -2.251 -0.000) 2.757 24.681 ( -0.079 3.802 0.000) 3.803 24.689 ( -1.753 0.443 -0.000) 1.808 25.112 ( 4.954 5.429 0.000) 7.349 25.204 ( -6.446 -5.699 -0.000) 8.603 ======================= Grid point 212 (81/86) ======================= q-point: ( 0.31 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 4.068 -6.402 -0.000) 7.585 1.205 ( 3.847 3.032 0.000) 4.898 1.348 ( 5.196 0.434 0.000) 5.214 1.781 ( -8.078 9.510 0.000) 12.477 1.851 ( -5.253 0.675 -0.000) 5.296 1.870 ( 9.082 1.461 0.000) 9.199 2.060 ( 1.489 -8.492 -0.000) 8.622 2.321 ( 0.737 -1.351 -0.000) 1.539 2.534 ( 0.883 4.214 0.000) 4.306 2.588 ( 1.702 -1.008 -0.000) 1.978 2.709 ( -2.024 -2.598 -0.000) 3.294 2.769 ( 2.969 -2.492 -0.000) 3.876 3.283 ( -8.079 0.942 -0.000) 8.134 3.346 ( 0.318 6.903 0.000) 6.910 3.685 ( 0.073 -0.200 -0.000) 0.213 3.842 ( 5.922 -5.173 -0.000) 7.863 4.038 ( -0.347 -4.325 -0.000) 4.339 4.043 ( 3.873 4.027 0.000) 5.587 7.447 ( -0.714 0.378 0.000) 0.808 7.451 ( -0.662 -0.553 -0.000) 0.863 8.204 ( -3.723 7.879 0.000) 8.715 8.206 ( -9.379 -0.107 -0.000) 9.379 8.629 ( 1.303 3.548 0.000) 3.779 8.706 ( -1.357 -0.944 -0.000) 1.653 9.162 ( -2.744 -3.798 -0.000) 4.685 9.302 ( 2.133 -0.037 0.000) 2.133 9.534 ( 3.130 0.092 0.000) 3.131 9.542 ( 0.854 -1.112 -0.000) 1.402 23.655 ( 0.115 0.683 0.000) 0.692 23.675 ( -0.045 -0.686 -0.000) 0.687 24.434 ( 2.504 -0.532 0.000) 2.560 24.436 ( 1.856 -1.789 -0.000) 2.578 24.660 ( -1.657 0.189 -0.000) 1.668 24.766 ( -1.028 3.790 0.000) 3.927 24.936 ( -7.315 -3.252 -0.000) 8.005 25.289 ( 3.380 2.924 0.000) 4.470 ======================= Grid point 217 (82/86) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 4.849 -1.510 0.000) 5.079 1.274 ( 8.379 2.398 0.000) 8.716 1.405 ( 2.183 5.315 0.000) 5.746 1.752 ( 6.655 -10.638 -0.000) 12.548 1.870 ( -4.277 0.994 -0.000) 4.391 1.922 ( -2.730 -2.154 -0.000) 3.478 2.043 ( 0.797 11.164 0.000) 11.193 2.248 ( -0.694 -5.187 -0.000) 5.233 2.565 ( 4.476 -2.134 -0.000) 4.958 2.612 ( 0.686 1.892 0.000) 2.013 2.669 ( -2.869 0.438 -0.000) 2.902 2.726 ( 0.576 -0.923 -0.000) 1.088 3.297 ( -4.599 -0.144 -0.000) 4.601 3.486 ( -0.016 5.282 0.000) 5.282 3.704 ( -0.414 2.246 0.000) 2.284 3.717 ( 6.026 -6.114 -0.000) 8.584 3.966 ( -0.326 -2.427 -0.000) 2.449 4.114 ( 4.596 2.568 0.000) 5.264 7.446 ( -0.724 0.004 -0.000) 0.724 7.461 ( -1.250 0.624 0.000) 1.397 8.174 ( -9.244 -2.778 -0.000) 9.652 8.338 ( -4.840 4.090 0.000) 6.336 8.648 ( 1.011 -4.371 -0.000) 4.486 8.702 ( 0.992 2.911 0.000) 3.076 9.120 ( -3.922 0.700 -0.000) 3.984 9.289 ( -0.014 -1.193 -0.000) 1.193 9.520 ( 2.469 -0.834 0.000) 2.606 9.545 ( 3.324 0.861 0.000) 3.433 23.659 ( -0.260 -0.774 -0.000) 0.817 23.669 ( 0.160 0.638 0.000) 0.658 24.408 ( 0.813 -0.829 -0.000) 1.161 24.421 ( 2.469 -0.255 0.000) 2.482 24.673 ( -3.048 0.710 -0.000) 3.130 24.748 ( -2.201 -3.549 -0.000) 4.176 24.989 ( -5.084 6.150 0.000) 7.979 25.298 ( 4.631 -2.161 -0.000) 5.110 ======================= Grid point 221 (83/86) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 0.000 0.000 10.462) 10.462 0.857 ( 0.000 0.000 10.462) 10.462 1.470 ( 0.000 0.000 20.944) 20.944 1.668 ( -0.000 -0.000 -7.408) 7.408 1.668 ( -0.000 -0.000 -7.408) 7.408 1.879 ( 0.000 0.000 4.735) 4.735 2.174 ( -0.000 -0.000 -3.504) 3.504 2.174 ( -0.000 -0.000 -3.504) 3.504 2.609 ( -0.000 -0.000 -6.475) 6.475 2.702 ( 0.000 0.000 4.035) 4.035 2.702 ( 0.000 0.000 4.035) 4.035 2.802 ( -0.000 -0.000 -10.712) 10.712 3.431 ( 0.000 0.000 1.702) 1.702 3.486 ( 0.000 0.000 6.212) 6.212 3.486 ( 0.000 0.000 6.212) 6.212 3.557 ( -0.000 -0.000 -4.774) 4.774 4.078 ( -0.000 -0.000 -6.458) 6.458 4.078 ( -0.000 -0.000 -6.458) 6.458 7.409 ( 0.000 0.000 3.347) 3.347 7.647 ( -0.000 -0.000 -8.158) 8.158 8.325 ( 0.000 0.000 11.386) 11.386 8.567 ( 0.000 0.000 0.082) 0.082 8.588 ( -0.000 -0.000 -0.725) 0.725 8.588 ( -0.000 -0.000 -0.725) 0.725 9.274 ( 0.000 0.000 1.054) 1.054 9.274 ( 0.000 0.000 1.054) 1.054 9.389 ( -0.000 -0.000 -0.662) 0.662 9.467 ( -0.000 -0.000 -3.771) 3.771 23.656 ( 0.000 0.000 0.548) 0.548 23.678 ( -0.000 -0.000 -0.597) 0.597 24.378 ( -0.000 -0.000 -1.462) 1.462 24.378 ( -0.000 -0.000 -1.462) 1.462 24.796 ( 0.000 0.000 1.769) 1.769 24.796 ( 0.000 0.000 1.769) 1.769 25.026 ( 0.000 0.000 5.001) 5.001 25.217 ( -0.000 -0.000 -4.360) 4.360 ======================= Grid point 252 (84/86) ======================= q-point: ( 0.38 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 6.868 -0.166 0.000) 6.870 1.092 ( 1.526 -8.229 -0.000) 8.369 1.418 ( -8.846 -0.940 -0.000) 8.895 1.642 ( 9.696 5.160 0.000) 10.983 1.887 ( -0.232 -2.047 -0.000) 2.061 1.902 ( 0.240 -0.929 -0.000) 0.959 2.099 ( -4.700 -3.814 -0.000) 6.052 2.245 ( 6.607 -1.148 0.000) 6.706 2.534 ( -1.109 4.300 0.000) 4.440 2.578 ( -1.760 -0.804 -0.000) 1.935 2.727 ( 1.170 0.317 0.000) 1.212 2.749 ( -0.555 -0.504 -0.000) 0.750 3.353 ( -1.211 5.373 0.000) 5.507 3.439 ( -6.687 -2.038 -0.000) 6.991 3.631 ( 4.442 -0.529 0.000) 4.473 3.727 ( 4.874 -5.006 -0.000) 6.987 3.988 ( 1.370 2.749 0.000) 3.072 4.046 ( -0.139 -4.057 -0.000) 4.059 7.466 ( -0.896 1.476 0.000) 1.727 7.477 ( -1.375 0.402 -0.000) 1.433 8.288 ( -4.084 8.502 0.000) 9.432 8.394 ( -7.910 0.643 -0.000) 7.936 8.592 ( 2.139 2.468 0.000) 3.265 8.709 ( 1.162 -2.762 -0.000) 2.997 9.236 ( -3.865 -1.577 -0.000) 4.174 9.248 ( 2.638 2.757 0.000) 3.816 9.469 ( 2.674 -1.526 -0.000) 3.079 9.506 ( 2.221 -3.066 -0.000) 3.785 23.656 ( -0.249 0.550 0.000) 0.604 23.674 ( 0.189 -0.407 -0.000) 0.449 24.393 ( 1.307 -0.976 -0.000) 1.631 24.396 ( 1.577 -1.352 -0.000) 2.077 24.716 ( -3.607 1.893 0.000) 4.073 24.774 ( 0.286 4.224 0.000) 4.233 25.089 ( -6.675 -4.318 -0.000) 7.950 25.196 ( 5.378 2.213 0.000) 5.816 ======================= Grid point 257 (85/86) ======================= q-point: ( 0.44 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 1.880 -0.853 -0.000) 2.064 1.068 ( 8.589 0.840 0.000) 8.630 1.473 ( -6.460 5.867 0.000) 8.727 1.628 ( 4.291 -8.728 -0.000) 9.725 1.861 ( 4.528 2.538 0.000) 5.191 1.884 ( 3.104 -0.348 0.000) 3.124 2.107 ( -3.162 4.660 0.000) 5.632 2.193 ( 4.490 -3.677 -0.000) 5.803 2.565 ( -3.373 -1.086 -0.000) 3.543 2.606 ( -0.444 0.903 0.000) 1.006 2.723 ( -1.944 -0.981 -0.000) 2.178 2.735 ( -0.714 0.856 0.000) 1.115 3.393 ( -4.770 -2.300 -0.000) 5.296 3.479 ( 0.363 5.429 0.000) 5.441 3.608 ( 4.213 -5.262 -0.000) 6.741 3.649 ( 4.904 2.328 0.000) 5.428 3.987 ( -1.303 -1.412 -0.000) 1.921 4.034 ( 2.806 1.446 0.000) 3.157 7.479 ( -1.994 -0.263 -0.000) 2.011 7.490 ( -1.250 0.374 -0.000) 1.305 8.365 ( -8.741 -2.945 -0.000) 9.223 8.439 ( -4.584 4.878 0.000) 6.694 8.616 ( 1.997 -5.271 -0.000) 5.636 8.660 ( 3.323 3.278 0.000) 4.668 9.214 ( -4.731 0.151 -0.000) 4.734 9.286 ( 0.179 0.046 0.000) 0.185 9.450 ( 3.588 -1.430 0.000) 3.862 9.467 ( 4.039 1.172 0.000) 4.206 23.664 ( -0.208 -0.452 -0.000) 0.497 23.667 ( 0.051 0.428 0.000) 0.431 24.379 ( 1.420 -0.068 0.000) 1.421 24.380 ( 1.379 -0.072 0.000) 1.381 24.755 ( -4.318 1.542 -0.000) 4.585 24.794 ( -1.802 -2.765 -0.000) 3.301 25.084 ( -3.637 4.096 0.000) 5.477 25.192 ( 5.061 -2.719 -0.000) 5.745 ======================= Grid point 297 (86/86) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 0.000 0.000 0.000) 0.000 0.971 ( 0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.805 ( -0.000 -0.000 -12.305) 12.305 1.805 ( 0.000 0.000 12.305) 12.305 2.139 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.616 ( -0.000 -0.000 -6.915) 6.915 2.616 ( 0.000 0.000 6.915) 6.915 2.742 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 3.478 ( -0.000 -0.000 -3.225) 3.225 3.478 ( 0.000 0.000 3.225) 3.225 3.557 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 7.505 ( -0.000 -0.000 -6.353) 6.353 7.505 ( 0.000 0.000 6.353) 6.353 8.503 ( -0.000 -0.000 -6.567) 6.567 8.503 ( 0.000 0.000 6.567) 6.567 8.581 ( 0.000 0.000 0.000) 0.000 8.581 ( 0.000 0.000 0.000) 0.000 9.284 ( 0.000 0.000 0.000) 0.000 9.284 ( 0.000 0.000 0.000) 0.000 9.405 ( -0.000 -0.000 -2.289) 2.289 9.405 ( 0.000 0.000 2.289) 2.289 23.667 ( -0.000 -0.000 -0.579) 0.579 23.667 ( 0.000 0.000 0.579) 0.579 24.364 ( 0.000 0.000 0.000) 0.000 24.364 ( 0.000 0.000 0.000) 0.000 24.814 ( 0.000 0.000 0.000) 0.000 24.814 ( 0.000 0.000 0.000) 0.000 25.125 ( -0.000 -0.000 -5.047) 5.047 25.125 ( 0.000 0.000 5.047) 5.047 =================== 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 3/18432 10.0 82.239 82.239 69.652 0.000 0.000 -0.000 3/18432 20.0 20.813 20.813 16.033 0.000 0.000 -0.000 3/18432 30.0 9.640 9.640 7.264 0.000 0.000 -0.000 3/18432 40.0 5.973 5.973 4.501 0.000 0.000 -0.000 3/18432 50.0 4.302 4.302 3.262 0.000 0.000 -0.000 3/18432 60.0 3.372 3.372 2.577 0.000 0.000 -0.000 3/18432 70.0 2.786 2.786 2.143 0.000 0.000 -0.000 3/18432 80.0 2.383 2.383 1.842 0.000 0.000 -0.000 3/18432 90.0 2.089 2.089 1.621 0.000 0.000 -0.000 3/18432 100.0 1.864 1.864 1.451 0.000 0.000 -0.000 3/18432 110.0 1.686 1.686 1.315 0.000 0.000 -0.000 3/18432 120.0 1.541 1.541 1.204 0.000 0.000 -0.000 3/18432 130.0 1.421 1.421 1.112 0.000 0.000 -0.000 3/18432 140.0 1.319 1.319 1.033 0.000 0.000 -0.000 3/18432 150.0 1.232 1.232 0.966 0.000 0.000 -0.000 3/18432 160.0 1.157 1.157 0.908 0.000 0.000 -0.000 3/18432 170.0 1.092 1.092 0.857 0.000 0.000 -0.000 3/18432 180.0 1.034 1.034 0.813 0.000 0.000 -0.000 3/18432 190.0 0.983 0.983 0.773 0.000 0.000 -0.000 3/18432 200.0 0.938 0.938 0.738 0.000 0.000 -0.000 3/18432 210.0 0.897 0.897 0.706 0.000 0.000 -0.000 3/18432 220.0 0.860 0.860 0.678 0.000 0.000 -0.000 3/18432 230.0 0.827 0.827 0.652 0.000 0.000 -0.000 3/18432 240.0 0.796 0.796 0.629 0.000 0.000 -0.000 3/18432 250.0 0.768 0.768 0.607 0.000 0.000 -0.000 3/18432 260.0 0.743 0.743 0.588 0.000 0.000 -0.000 3/18432 270.0 0.719 0.719 0.570 0.000 0.000 -0.000 3/18432 280.0 0.698 0.698 0.553 0.000 0.000 -0.000 3/18432 290.0 0.677 0.677 0.537 0.000 0.000 -0.000 3/18432 300.0 0.658 0.658 0.523 0.000 0.000 -0.000 3/18432 310.0 0.641 0.641 0.509 0.000 0.000 -0.000 3/18432 320.0 0.624 0.624 0.497 0.000 0.000 -0.000 3/18432 330.0 0.609 0.609 0.485 0.000 0.000 -0.000 3/18432 340.0 0.594 0.594 0.474 0.000 0.000 -0.000 3/18432 350.0 0.580 0.580 0.463 0.000 0.000 -0.000 3/18432 360.0 0.567 0.567 0.453 0.000 0.000 -0.000 3/18432 370.0 0.554 0.554 0.444 0.000 0.000 -0.000 3/18432 380.0 0.542 0.542 0.434 0.000 0.000 -0.000 3/18432 390.0 0.531 0.531 0.426 0.000 0.000 -0.000 3/18432 400.0 0.520 0.520 0.418 0.000 0.000 -0.000 3/18432 410.0 0.510 0.510 0.410 0.000 0.000 -0.000 3/18432 420.0 0.500 0.500 0.402 0.000 0.000 -0.000 3/18432 430.0 0.491 0.491 0.395 0.000 0.000 -0.000 3/18432 440.0 0.481 0.481 0.388 0.000 0.000 -0.000 3/18432 450.0 0.473 0.473 0.381 0.000 0.000 -0.000 3/18432 460.0 0.464 0.464 0.375 0.000 0.000 -0.000 3/18432 470.0 0.456 0.456 0.369 0.000 0.000 -0.000 3/18432 480.0 0.448 0.448 0.363 0.000 0.000 -0.000 3/18432 490.0 0.441 0.441 0.357 0.000 0.000 -0.000 3/18432 500.0 0.434 0.434 0.352 0.000 0.000 -0.000 3/18432 510.0 0.427 0.427 0.346 0.000 0.000 -0.000 3/18432 520.0 0.420 0.420 0.341 0.000 0.000 -0.000 3/18432 530.0 0.413 0.413 0.336 0.000 0.000 -0.000 3/18432 540.0 0.407 0.407 0.331 0.000 0.000 -0.000 3/18432 550.0 0.401 0.401 0.326 0.000 0.000 -0.000 3/18432 560.0 0.395 0.395 0.322 0.000 0.000 -0.000 3/18432 570.0 0.389 0.389 0.317 0.000 0.000 -0.000 3/18432 580.0 0.383 0.383 0.313 0.000 0.000 -0.000 3/18432 590.0 0.378 0.378 0.309 0.000 0.000 -0.000 3/18432 600.0 0.373 0.373 0.305 0.000 0.000 -0.000 3/18432 610.0 0.368 0.368 0.301 0.000 0.000 -0.000 3/18432 620.0 0.363 0.363 0.297 0.000 0.000 -0.000 3/18432 630.0 0.358 0.358 0.293 0.000 0.000 -0.000 3/18432 640.0 0.353 0.353 0.289 0.000 0.000 -0.000 3/18432 650.0 0.348 0.348 0.286 0.000 0.000 -0.000 3/18432 660.0 0.344 0.344 0.282 0.000 0.000 -0.000 3/18432 670.0 0.340 0.340 0.279 0.000 0.000 -0.000 3/18432 680.0 0.335 0.335 0.276 0.000 0.000 -0.000 3/18432 690.0 0.331 0.331 0.272 0.000 0.000 -0.000 3/18432 700.0 0.327 0.327 0.269 0.000 0.000 -0.000 3/18432 710.0 0.323 0.323 0.266 0.000 0.000 -0.000 3/18432 720.0 0.319 0.319 0.263 0.000 0.000 -0.000 3/18432 730.0 0.316 0.316 0.260 0.000 0.000 -0.000 3/18432 740.0 0.312 0.312 0.257 0.000 0.000 -0.000 3/18432 750.0 0.308 0.308 0.255 0.000 0.000 -0.000 3/18432 760.0 0.305 0.305 0.252 0.000 0.000 -0.000 3/18432 770.0 0.301 0.301 0.249 0.000 0.000 -0.000 3/18432 780.0 0.298 0.298 0.247 0.000 0.000 -0.000 3/18432 790.0 0.295 0.295 0.244 0.000 0.000 -0.000 3/18432 800.0 0.291 0.291 0.241 0.000 0.000 -0.000 3/18432 810.0 0.288 0.288 0.239 0.000 0.000 -0.000 3/18432 820.0 0.285 0.285 0.237 0.000 0.000 -0.000 3/18432 830.0 0.282 0.282 0.234 0.000 0.000 -0.000 3/18432 840.0 0.279 0.279 0.232 0.000 0.000 -0.000 3/18432 850.0 0.276 0.276 0.230 0.000 0.000 -0.000 3/18432 860.0 0.274 0.274 0.227 0.000 0.000 -0.000 3/18432 870.0 0.271 0.271 0.225 0.000 0.000 -0.000 3/18432 880.0 0.268 0.268 0.223 0.000 0.000 -0.000 3/18432 890.0 0.265 0.265 0.221 0.000 0.000 -0.000 3/18432 900.0 0.263 0.263 0.219 0.000 0.000 -0.000 3/18432 910.0 0.260 0.260 0.217 0.000 0.000 -0.000 3/18432 920.0 0.258 0.258 0.215 0.000 0.000 -0.000 3/18432 930.0 0.255 0.255 0.213 0.000 0.000 -0.000 3/18432 940.0 0.253 0.253 0.211 0.000 0.000 -0.000 3/18432 950.0 0.251 0.251 0.209 0.000 0.000 -0.000 3/18432 960.0 0.248 0.248 0.207 0.000 0.000 -0.000 3/18432 970.0 0.246 0.246 0.205 0.000 0.000 -0.000 3/18432 980.0 0.244 0.244 0.204 0.000 0.000 -0.000 3/18432 990.0 0.242 0.242 0.202 0.000 0.000 -0.000 3/18432 1000.0 0.239 0.239 0.200 0.000 0.000 -0.000 3/18432 Thermal conductivity related properties were written into "kappa-m4816.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:27:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|