----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:19:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 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 -2.669793985000000 2.669793985000000 5.863055970000000 b 2.669793985000000 -2.669793985000000 5.863055970000000 c 2.669793985000000 2.669793985000000 -5.863055970000000 Atomic positions (fractional): *1 O 0.51206341989765 0.40250822123696 0.58068176362474 15.999 2 O 0.15250822123696 0.07182645761222 0.39044480133931 15.999 3 O 0.68138165627291 0.76206341989765 0.60955519866069 15.999 4 O 0.82182645761222 0.93138165627291 0.41931823637526 15.999 5 O 0.92817354238778 0.31861834372709 0.08068176362474 15.999 6 O 0.06861834372709 0.48793658010235 0.89044480133931 15.999 7 O 0.59749177876304 0.17817354238778 0.10955519866069 15.999 8 O 0.23793658010235 0.84749177876304 0.91931823637526 15.999 *9 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 10 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 *11 I 0.75000000000000 0.25000000000000 0.50000000000000 126.904 12 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.339587970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.339587970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.726111939999999 Atomic positions (fractional): *1 O 0.23556328248203 0.34511848114272 0.16694493875493 15.999 > 1 2 O 0.65488151885728 0.73556328248203 0.41694493875493 15.999 > 2 3 O 0.34511848114272 0.26443671751797 0.41694493875493 15.999 > 3 4 O 0.76443671751797 0.65488151885728 0.16694493875493 15.999 > 4 5 O 0.23556328248203 0.84511848114272 0.08305506124507 15.999 > 5 6 O 0.15488151885728 0.73556328248203 0.33305506124507 15.999 > 6 7 O 0.84511848114272 0.26443671751797 0.33305506124507 15.999 > 7 8 O 0.76443671751797 0.15488151885728 0.08305506124507 15.999 > 8 9 O 0.73556328248203 0.84511848114272 0.66694493875493 15.999 > 1 10 O 0.15488151885728 0.23556328248203 0.91694493875493 15.999 > 2 11 O 0.84511848114272 0.76443671751797 0.91694493875493 15.999 > 3 12 O 0.26443671751797 0.15488151885728 0.66694493875493 15.999 > 4 13 O 0.73556328248203 0.34511848114272 0.58305506124507 15.999 > 5 14 O 0.65488151885728 0.23556328248203 0.83305506124507 15.999 > 6 15 O 0.34511848114272 0.76443671751797 0.83305506124507 15.999 > 7 16 O 0.26443671751797 0.65488151885728 0.58305506124507 15.999 > 8 *17 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 9 18 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 10 19 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 9 20 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 10 *21 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 11 22 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 12 23 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 11 24 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.679175940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.679175940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.726111939999999 Atomic positions (fractional): *1 O 0.11778164124101 0.17255924057136 0.16694493875493 15.999 > 1 2 O 0.61778164124101 0.17255924057136 0.16694493875493 15.999 > 1 3 O 0.11778164124101 0.67255924057136 0.16694493875493 15.999 > 1 4 O 0.61778164124101 0.67255924057136 0.16694493875493 15.999 > 1 5 O 0.32744075942864 0.36778164124101 0.41694493875493 15.999 > 2 6 O 0.82744075942864 0.36778164124101 0.41694493875493 15.999 > 2 7 O 0.32744075942864 0.86778164124101 0.41694493875493 15.999 > 2 8 O 0.82744075942864 0.86778164124101 0.41694493875493 15.999 > 2 9 O 0.17255924057136 0.13221835875899 0.41694493875493 15.999 > 3 10 O 0.67255924057136 0.13221835875899 0.41694493875493 15.999 > 3 11 O 0.17255924057136 0.63221835875899 0.41694493875493 15.999 > 3 12 O 0.67255924057136 0.63221835875899 0.41694493875493 15.999 > 3 13 O 0.38221835875899 0.32744075942864 0.16694493875493 15.999 > 4 14 O 0.88221835875899 0.32744075942864 0.16694493875493 15.999 > 4 15 O 0.38221835875899 0.82744075942864 0.16694493875493 15.999 > 4 16 O 0.88221835875899 0.82744075942864 0.16694493875493 15.999 > 4 17 O 0.11778164124101 0.42255924057136 0.08305506124507 15.999 > 5 18 O 0.61778164124101 0.42255924057136 0.08305506124507 15.999 > 5 19 O 0.11778164124101 0.92255924057136 0.08305506124507 15.999 > 5 20 O 0.61778164124101 0.92255924057136 0.08305506124507 15.999 > 5 21 O 0.07744075942864 0.36778164124101 0.33305506124507 15.999 > 6 22 O 0.57744075942864 0.36778164124101 0.33305506124507 15.999 > 6 23 O 0.07744075942864 0.86778164124101 0.33305506124507 15.999 > 6 24 O 0.57744075942864 0.86778164124101 0.33305506124507 15.999 > 6 25 O 0.42255924057136 0.13221835875899 0.33305506124507 15.999 > 7 26 O 0.92255924057136 0.13221835875899 0.33305506124507 15.999 > 7 27 O 0.42255924057136 0.63221835875899 0.33305506124507 15.999 > 7 28 O 0.92255924057136 0.63221835875899 0.33305506124507 15.999 > 7 29 O 0.38221835875899 0.07744075942864 0.08305506124507 15.999 > 8 30 O 0.88221835875899 0.07744075942864 0.08305506124507 15.999 > 8 31 O 0.38221835875899 0.57744075942864 0.08305506124507 15.999 > 8 32 O 0.88221835875899 0.57744075942864 0.08305506124507 15.999 > 8 33 O 0.36778164124101 0.42255924057136 0.66694493875493 15.999 > 1 34 O 0.86778164124101 0.42255924057136 0.66694493875493 15.999 > 1 35 O 0.36778164124101 0.92255924057136 0.66694493875493 15.999 > 1 36 O 0.86778164124101 0.92255924057136 0.66694493875493 15.999 > 1 37 O 0.07744075942864 0.11778164124101 0.91694493875493 15.999 > 2 38 O 0.57744075942864 0.11778164124101 0.91694493875493 15.999 > 2 39 O 0.07744075942864 0.61778164124101 0.91694493875493 15.999 > 2 40 O 0.57744075942864 0.61778164124101 0.91694493875493 15.999 > 2 41 O 0.42255924057136 0.38221835875899 0.91694493875493 15.999 > 3 42 O 0.92255924057136 0.38221835875899 0.91694493875493 15.999 > 3 43 O 0.42255924057136 0.88221835875899 0.91694493875493 15.999 > 3 44 O 0.92255924057136 0.88221835875899 0.91694493875493 15.999 > 3 45 O 0.13221835875899 0.07744075942864 0.66694493875493 15.999 > 4 46 O 0.63221835875899 0.07744075942864 0.66694493875493 15.999 > 4 47 O 0.13221835875899 0.57744075942864 0.66694493875493 15.999 > 4 48 O 0.63221835875899 0.57744075942864 0.66694493875493 15.999 > 4 49 O 0.36778164124101 0.17255924057136 0.58305506124507 15.999 > 5 50 O 0.86778164124101 0.17255924057136 0.58305506124507 15.999 > 5 51 O 0.36778164124101 0.67255924057136 0.58305506124507 15.999 > 5 52 O 0.86778164124101 0.67255924057136 0.58305506124507 15.999 > 5 53 O 0.32744075942864 0.11778164124101 0.83305506124507 15.999 > 6 54 O 0.82744075942864 0.11778164124101 0.83305506124507 15.999 > 6 55 O 0.32744075942864 0.61778164124101 0.83305506124507 15.999 > 6 56 O 0.82744075942864 0.61778164124101 0.83305506124507 15.999 > 6 57 O 0.17255924057136 0.38221835875899 0.83305506124507 15.999 > 7 58 O 0.67255924057136 0.38221835875899 0.83305506124507 15.999 > 7 59 O 0.17255924057136 0.88221835875899 0.83305506124507 15.999 > 7 60 O 0.67255924057136 0.88221835875899 0.83305506124507 15.999 > 7 61 O 0.13221835875899 0.32744075942864 0.58305506124507 15.999 > 8 62 O 0.63221835875899 0.32744075942864 0.58305506124507 15.999 > 8 63 O 0.13221835875899 0.82744075942864 0.58305506124507 15.999 > 8 64 O 0.63221835875899 0.82744075942864 0.58305506124507 15.999 > 8 *65 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 9 66 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 9 67 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 9 68 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 9 69 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 10 70 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 10 71 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 10 72 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 10 73 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 9 74 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 9 75 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 9 76 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 9 77 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 10 78 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 10 79 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 10 80 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 10 *81 I 0.00000000000000 0.25000000000000 0.25000000000000 126.904 > 11 82 I 0.50000000000000 0.25000000000000 0.25000000000000 126.904 > 11 83 I 0.00000000000000 0.75000000000000 0.25000000000000 126.904 > 11 84 I 0.50000000000000 0.75000000000000 0.25000000000000 126.904 > 11 85 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 12 86 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 > 12 87 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 > 12 88 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 > 12 89 I 0.25000000000000 0.00000000000000 0.75000000000000 126.904 > 11 90 I 0.75000000000000 0.00000000000000 0.75000000000000 126.904 > 11 91 I 0.25000000000000 0.50000000000000 0.75000000000000 126.904 > 11 92 I 0.75000000000000 0.50000000000000 0.75000000000000 126.904 > 11 93 I 0.25000000000000 0.25000000000000 0.50000000000000 126.904 > 12 94 I 0.75000000000000 0.25000000000000 0.50000000000000 126.904 > 12 95 I 0.25000000000000 0.75000000000000 0.50000000000000 126.904 > 12 96 I 0.75000000000000 0.75000000000000 0.50000000000000 126.904 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2870573 -0.0000001 0.0000000 0.0000001 3.2870573 0.0000000 0.0000000 0.0000000 3.5286183 -------------------------- Born effective charges -------------------------- 1 O -1.2287180 0.2131820 0.1767812 0.1542294 -1.1795163 -0.3088588 0.2599697 -0.2570373 -1.4600592 2 O -1.1795163 -0.1542294 0.3088588 -0.2131820 -1.2287180 0.1767812 0.2570373 0.2599697 -1.4600592 3 O -1.1795163 -0.1542294 -0.3088588 -0.2131820 -1.2287180 -0.1767812 -0.2570373 -0.2599697 -1.4600592 4 O -1.2287180 0.2131820 -0.1767812 0.1542294 -1.1795163 0.3088588 -0.2599697 0.2570373 -1.4600592 5 O -1.2287180 0.2131820 -0.1767812 0.1542294 -1.1795163 0.3088588 -0.2599697 0.2570373 -1.4600592 6 O -1.1795163 -0.1542294 -0.3088588 -0.2131820 -1.2287180 -0.1767812 -0.2570373 -0.2599697 -1.4600592 7 O -1.1795163 -0.1542294 0.3088588 -0.2131820 -1.2287180 0.1767812 0.2570373 0.2599697 -1.4600592 8 O -1.2287180 0.2131820 0.1767812 0.1542294 -1.1795163 -0.3088588 0.2599697 -0.2570373 -1.4600592 9 Na 1.3570090 0.0719654 -0.0000000 -0.0719654 1.3570090 0.0000000 0.0000000 0.0000000 1.2111028 10 Na 1.3570090 0.0719654 -0.0000000 -0.0719654 1.3570090 0.0000000 0.0000000 0.0000000 1.2111028 11 I 3.4594596 -0.1898705 -0.0000000 0.1898705 3.4594596 0.0000000 0.0000000 0.0000000 4.6291340 12 I 3.4594596 -0.1898705 -0.0000000 0.1898705 3.4594596 0.0000000 0.0000000 0.0000000 4.6291340 ---------------------------------------------------------------------------- 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): 0.008 Solver_block: 100 / 240 - Time: 0.658 Solver_block: 200 / 240 - Time: 0.875 Solver_block: 240 / 240 - Time: 0.342 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.994 --------------------------------- 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 06:20:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:20:05]------------------------- 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 -2.669793985000000 2.669793985000000 5.863055970000000 b 2.669793985000000 -2.669793985000000 5.863055970000000 c 2.669793985000000 2.669793985000000 -5.863055970000000 Atomic positions (fractional): 1 O 0.51206341989765 0.40250822123696 0.58068176362474 15.999 2 O 0.15250822123696 0.07182645761222 0.39044480133931 15.999 3 O 0.68138165627291 0.76206341989765 0.60955519866069 15.999 4 O 0.82182645761222 0.93138165627291 0.41931823637526 15.999 5 O 0.92817354238778 0.31861834372709 0.08068176362474 15.999 6 O 0.06861834372709 0.48793658010235 0.89044480133931 15.999 7 O 0.59749177876304 0.17817354238778 0.10955519866069 15.999 8 O 0.23793658010235 0.84749177876304 0.91931823637526 15.999 9 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 10 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 11 I 0.75000000000000 0.25000000000000 0.50000000000000 126.904 12 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.679175940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.679175940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.726111939999999 Atomic positions (fractional): 1 O 0.11778164124101 0.17255924057136 0.16694493875493 15.999 > 1 2 O 0.61778164124101 0.17255924057136 0.16694493875493 15.999 > 1 3 O 0.11778164124101 0.67255924057136 0.16694493875493 15.999 > 1 4 O 0.61778164124101 0.67255924057136 0.16694493875493 15.999 > 1 5 O 0.32744075942864 0.36778164124101 0.41694493875493 15.999 > 5 6 O 0.82744075942864 0.36778164124101 0.41694493875493 15.999 > 5 7 O 0.32744075942864 0.86778164124101 0.41694493875493 15.999 > 5 8 O 0.82744075942864 0.86778164124101 0.41694493875493 15.999 > 5 9 O 0.17255924057136 0.13221835875899 0.41694493875493 15.999 > 9 10 O 0.67255924057136 0.13221835875899 0.41694493875493 15.999 > 9 11 O 0.17255924057136 0.63221835875899 0.41694493875493 15.999 > 9 12 O 0.67255924057136 0.63221835875899 0.41694493875493 15.999 > 9 13 O 0.38221835875899 0.32744075942864 0.16694493875493 15.999 > 13 14 O 0.88221835875899 0.32744075942864 0.16694493875493 15.999 > 13 15 O 0.38221835875899 0.82744075942864 0.16694493875493 15.999 > 13 16 O 0.88221835875899 0.82744075942864 0.16694493875493 15.999 > 13 17 O 0.11778164124101 0.42255924057136 0.08305506124507 15.999 > 17 18 O 0.61778164124101 0.42255924057136 0.08305506124507 15.999 > 17 19 O 0.11778164124101 0.92255924057136 0.08305506124507 15.999 > 17 20 O 0.61778164124101 0.92255924057136 0.08305506124507 15.999 > 17 21 O 0.07744075942864 0.36778164124101 0.33305506124507 15.999 > 21 22 O 0.57744075942864 0.36778164124101 0.33305506124507 15.999 > 21 23 O 0.07744075942864 0.86778164124101 0.33305506124507 15.999 > 21 24 O 0.57744075942864 0.86778164124101 0.33305506124507 15.999 > 21 25 O 0.42255924057136 0.13221835875899 0.33305506124507 15.999 > 25 26 O 0.92255924057136 0.13221835875899 0.33305506124507 15.999 > 25 27 O 0.42255924057136 0.63221835875899 0.33305506124507 15.999 > 25 28 O 0.92255924057136 0.63221835875899 0.33305506124507 15.999 > 25 29 O 0.38221835875899 0.07744075942864 0.08305506124507 15.999 > 29 30 O 0.88221835875899 0.07744075942864 0.08305506124507 15.999 > 29 31 O 0.38221835875899 0.57744075942864 0.08305506124507 15.999 > 29 32 O 0.88221835875899 0.57744075942864 0.08305506124507 15.999 > 29 33 O 0.36778164124101 0.42255924057136 0.66694493875493 15.999 > 1 34 O 0.86778164124101 0.42255924057136 0.66694493875493 15.999 > 1 35 O 0.36778164124101 0.92255924057136 0.66694493875493 15.999 > 1 36 O 0.86778164124101 0.92255924057136 0.66694493875493 15.999 > 1 37 O 0.07744075942864 0.11778164124101 0.91694493875493 15.999 > 5 38 O 0.57744075942864 0.11778164124101 0.91694493875493 15.999 > 5 39 O 0.07744075942864 0.61778164124101 0.91694493875493 15.999 > 5 40 O 0.57744075942864 0.61778164124101 0.91694493875493 15.999 > 5 41 O 0.42255924057136 0.38221835875899 0.91694493875493 15.999 > 9 42 O 0.92255924057136 0.38221835875899 0.91694493875493 15.999 > 9 43 O 0.42255924057136 0.88221835875899 0.91694493875493 15.999 > 9 44 O 0.92255924057136 0.88221835875899 0.91694493875493 15.999 > 9 45 O 0.13221835875899 0.07744075942864 0.66694493875493 15.999 > 13 46 O 0.63221835875899 0.07744075942864 0.66694493875493 15.999 > 13 47 O 0.13221835875899 0.57744075942864 0.66694493875493 15.999 > 13 48 O 0.63221835875899 0.57744075942864 0.66694493875493 15.999 > 13 49 O 0.36778164124101 0.17255924057136 0.58305506124507 15.999 > 17 50 O 0.86778164124101 0.17255924057136 0.58305506124507 15.999 > 17 51 O 0.36778164124101 0.67255924057136 0.58305506124507 15.999 > 17 52 O 0.86778164124101 0.67255924057136 0.58305506124507 15.999 > 17 53 O 0.32744075942864 0.11778164124101 0.83305506124507 15.999 > 21 54 O 0.82744075942864 0.11778164124101 0.83305506124507 15.999 > 21 55 O 0.32744075942864 0.61778164124101 0.83305506124507 15.999 > 21 56 O 0.82744075942864 0.61778164124101 0.83305506124507 15.999 > 21 57 O 0.17255924057136 0.38221835875899 0.83305506124507 15.999 > 25 58 O 0.67255924057136 0.38221835875899 0.83305506124507 15.999 > 25 59 O 0.17255924057136 0.88221835875899 0.83305506124507 15.999 > 25 60 O 0.67255924057136 0.88221835875899 0.83305506124507 15.999 > 25 61 O 0.13221835875899 0.32744075942864 0.58305506124507 15.999 > 29 62 O 0.63221835875899 0.32744075942864 0.58305506124507 15.999 > 29 63 O 0.13221835875899 0.82744075942864 0.58305506124507 15.999 > 29 64 O 0.63221835875899 0.82744075942864 0.58305506124507 15.999 > 29 65 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 65 66 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 65 67 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 65 68 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 65 69 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 69 70 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 69 71 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 69 72 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 69 73 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 65 74 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 65 75 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 65 76 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 65 77 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 69 78 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 69 79 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 69 80 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 69 81 I 0.00000000000000 0.25000000000000 0.25000000000000 126.904 > 81 82 I 0.50000000000000 0.25000000000000 0.25000000000000 126.904 > 81 83 I 0.00000000000000 0.75000000000000 0.25000000000000 126.904 > 81 84 I 0.50000000000000 0.75000000000000 0.25000000000000 126.904 > 81 85 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 85 86 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 > 85 87 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 > 85 88 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 > 85 89 I 0.25000000000000 0.00000000000000 0.75000000000000 126.904 > 81 90 I 0.75000000000000 0.00000000000000 0.75000000000000 126.904 > 81 91 I 0.25000000000000 0.50000000000000 0.75000000000000 126.904 > 81 92 I 0.75000000000000 0.50000000000000 0.75000000000000 126.904 > 81 93 I 0.25000000000000 0.25000000000000 0.50000000000000 126.904 > 85 94 I 0.75000000000000 0.25000000000000 0.50000000000000 126.904 > 85 95 I 0.25000000000000 0.75000000000000 0.50000000000000 126.904 > 85 96 I 0.75000000000000 0.75000000000000 0.50000000000000 126.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2870573 -0.0000001 0.0000000 0.0000001 3.2870573 0.0000000 0.0000000 0.0000000 3.5286183 -------------------------- Born effective charges -------------------------- 1 O -1.2287180 0.2131820 0.1767812 0.1542294 -1.1795163 -0.3088588 0.2599697 -0.2570373 -1.4600592 2 O -1.1795163 -0.1542294 0.3088588 -0.2131820 -1.2287180 0.1767812 0.2570373 0.2599697 -1.4600592 3 O -1.1795163 -0.1542294 -0.3088588 -0.2131820 -1.2287180 -0.1767812 -0.2570373 -0.2599697 -1.4600592 4 O -1.2287180 0.2131820 -0.1767812 0.1542294 -1.1795163 0.3088588 -0.2599697 0.2570373 -1.4600592 5 O -1.2287180 0.2131820 -0.1767812 0.1542294 -1.1795163 0.3088588 -0.2599697 0.2570373 -1.4600592 6 O -1.1795163 -0.1542294 -0.3088588 -0.2131820 -1.2287180 -0.1767812 -0.2570373 -0.2599697 -1.4600592 7 O -1.1795163 -0.1542294 0.3088588 -0.2131820 -1.2287180 0.1767812 0.2570373 0.2599697 -1.4600592 8 O -1.2287180 0.2131820 0.1767812 0.1542294 -1.1795163 -0.3088588 0.2599697 -0.2570373 -1.4600592 9 Na 1.3570090 0.0719654 -0.0000000 -0.0719654 1.3570090 0.0000000 0.0000000 0.0000000 1.2111028 10 Na 1.3570090 0.0719654 -0.0000000 -0.0719654 1.3570090 0.0000000 0.0000000 0.0000000 1.2111028 11 I 3.4594596 -0.1898705 -0.0000000 0.1898705 3.4594596 0.0000000 0.0000000 0.0000000 4.6291340 12 I 3.4594596 -0.1898705 -0.0000000 0.1898705 3.4594596 0.0000000 0.0000000 0.0000000 4.6291340 ---------------------------------------------------------------------------- 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: -0.00000007 (xzx) -0.00000007 (xzx) -0.00000007 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000004 (yx) 0.00000004 (yx) 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 06:20:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:20:14]------------------------- 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 -2.669793985000000 2.669793985000000 5.863055970000000 b 2.669793985000000 -2.669793985000000 5.863055970000000 c 2.669793985000000 2.669793985000000 -5.863055970000000 Atomic positions (fractional): 1 O 0.51206341989765 0.40250822123696 0.58068176362474 15.999 2 O 0.15250822123696 0.07182645761222 0.39044480133931 15.999 3 O 0.68138165627291 0.76206341989765 0.60955519866069 15.999 4 O 0.82182645761222 0.93138165627291 0.41931823637526 15.999 5 O 0.92817354238778 0.31861834372709 0.08068176362474 15.999 6 O 0.06861834372709 0.48793658010235 0.89044480133931 15.999 7 O 0.59749177876304 0.17817354238778 0.10955519866069 15.999 8 O 0.23793658010235 0.84749177876304 0.91931823637526 15.999 9 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 10 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 11 I 0.75000000000000 0.25000000000000 0.50000000000000 126.904 12 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.679175940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.679175940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.726111939999999 Atomic positions (fractional): 1 O 0.11778164124101 0.17255924057136 0.16694493875493 15.999 > 1 2 O 0.61778164124101 0.17255924057136 0.16694493875493 15.999 > 1 3 O 0.11778164124101 0.67255924057136 0.16694493875493 15.999 > 1 4 O 0.61778164124101 0.67255924057136 0.16694493875493 15.999 > 1 5 O 0.32744075942864 0.36778164124101 0.41694493875493 15.999 > 5 6 O 0.82744075942864 0.36778164124101 0.41694493875493 15.999 > 5 7 O 0.32744075942864 0.86778164124101 0.41694493875493 15.999 > 5 8 O 0.82744075942864 0.86778164124101 0.41694493875493 15.999 > 5 9 O 0.17255924057136 0.13221835875899 0.41694493875493 15.999 > 9 10 O 0.67255924057136 0.13221835875899 0.41694493875493 15.999 > 9 11 O 0.17255924057136 0.63221835875899 0.41694493875493 15.999 > 9 12 O 0.67255924057136 0.63221835875899 0.41694493875493 15.999 > 9 13 O 0.38221835875899 0.32744075942864 0.16694493875493 15.999 > 13 14 O 0.88221835875899 0.32744075942864 0.16694493875493 15.999 > 13 15 O 0.38221835875899 0.82744075942864 0.16694493875493 15.999 > 13 16 O 0.88221835875899 0.82744075942864 0.16694493875493 15.999 > 13 17 O 0.11778164124101 0.42255924057136 0.08305506124507 15.999 > 17 18 O 0.61778164124101 0.42255924057136 0.08305506124507 15.999 > 17 19 O 0.11778164124101 0.92255924057136 0.08305506124507 15.999 > 17 20 O 0.61778164124101 0.92255924057136 0.08305506124507 15.999 > 17 21 O 0.07744075942864 0.36778164124101 0.33305506124507 15.999 > 21 22 O 0.57744075942864 0.36778164124101 0.33305506124507 15.999 > 21 23 O 0.07744075942864 0.86778164124101 0.33305506124507 15.999 > 21 24 O 0.57744075942864 0.86778164124101 0.33305506124507 15.999 > 21 25 O 0.42255924057136 0.13221835875899 0.33305506124507 15.999 > 25 26 O 0.92255924057136 0.13221835875899 0.33305506124507 15.999 > 25 27 O 0.42255924057136 0.63221835875899 0.33305506124507 15.999 > 25 28 O 0.92255924057136 0.63221835875899 0.33305506124507 15.999 > 25 29 O 0.38221835875899 0.07744075942864 0.08305506124507 15.999 > 29 30 O 0.88221835875899 0.07744075942864 0.08305506124507 15.999 > 29 31 O 0.38221835875899 0.57744075942864 0.08305506124507 15.999 > 29 32 O 0.88221835875899 0.57744075942864 0.08305506124507 15.999 > 29 33 O 0.36778164124101 0.42255924057136 0.66694493875493 15.999 > 1 34 O 0.86778164124101 0.42255924057136 0.66694493875493 15.999 > 1 35 O 0.36778164124101 0.92255924057136 0.66694493875493 15.999 > 1 36 O 0.86778164124101 0.92255924057136 0.66694493875493 15.999 > 1 37 O 0.07744075942864 0.11778164124101 0.91694493875493 15.999 > 5 38 O 0.57744075942864 0.11778164124101 0.91694493875493 15.999 > 5 39 O 0.07744075942864 0.61778164124101 0.91694493875493 15.999 > 5 40 O 0.57744075942864 0.61778164124101 0.91694493875493 15.999 > 5 41 O 0.42255924057136 0.38221835875899 0.91694493875493 15.999 > 9 42 O 0.92255924057136 0.38221835875899 0.91694493875493 15.999 > 9 43 O 0.42255924057136 0.88221835875899 0.91694493875493 15.999 > 9 44 O 0.92255924057136 0.88221835875899 0.91694493875493 15.999 > 9 45 O 0.13221835875899 0.07744075942864 0.66694493875493 15.999 > 13 46 O 0.63221835875899 0.07744075942864 0.66694493875493 15.999 > 13 47 O 0.13221835875899 0.57744075942864 0.66694493875493 15.999 > 13 48 O 0.63221835875899 0.57744075942864 0.66694493875493 15.999 > 13 49 O 0.36778164124101 0.17255924057136 0.58305506124507 15.999 > 17 50 O 0.86778164124101 0.17255924057136 0.58305506124507 15.999 > 17 51 O 0.36778164124101 0.67255924057136 0.58305506124507 15.999 > 17 52 O 0.86778164124101 0.67255924057136 0.58305506124507 15.999 > 17 53 O 0.32744075942864 0.11778164124101 0.83305506124507 15.999 > 21 54 O 0.82744075942864 0.11778164124101 0.83305506124507 15.999 > 21 55 O 0.32744075942864 0.61778164124101 0.83305506124507 15.999 > 21 56 O 0.82744075942864 0.61778164124101 0.83305506124507 15.999 > 21 57 O 0.17255924057136 0.38221835875899 0.83305506124507 15.999 > 25 58 O 0.67255924057136 0.38221835875899 0.83305506124507 15.999 > 25 59 O 0.17255924057136 0.88221835875899 0.83305506124507 15.999 > 25 60 O 0.67255924057136 0.88221835875899 0.83305506124507 15.999 > 25 61 O 0.13221835875899 0.32744075942864 0.58305506124507 15.999 > 29 62 O 0.63221835875899 0.32744075942864 0.58305506124507 15.999 > 29 63 O 0.13221835875899 0.82744075942864 0.58305506124507 15.999 > 29 64 O 0.63221835875899 0.82744075942864 0.58305506124507 15.999 > 29 65 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 65 66 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 65 67 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 65 68 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 65 69 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 69 70 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 69 71 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 69 72 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 69 73 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 65 74 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 65 75 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 65 76 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 65 77 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 69 78 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 69 79 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 69 80 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 69 81 I 0.00000000000000 0.25000000000000 0.25000000000000 126.904 > 81 82 I 0.50000000000000 0.25000000000000 0.25000000000000 126.904 > 81 83 I 0.00000000000000 0.75000000000000 0.25000000000000 126.904 > 81 84 I 0.50000000000000 0.75000000000000 0.25000000000000 126.904 > 81 85 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 85 86 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 > 85 87 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 > 85 88 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 > 85 89 I 0.25000000000000 0.00000000000000 0.75000000000000 126.904 > 81 90 I 0.75000000000000 0.00000000000000 0.75000000000000 126.904 > 81 91 I 0.25000000000000 0.50000000000000 0.75000000000000 126.904 > 81 92 I 0.75000000000000 0.50000000000000 0.75000000000000 126.904 > 81 93 I 0.25000000000000 0.25000000000000 0.50000000000000 126.904 > 85 94 I 0.75000000000000 0.25000000000000 0.50000000000000 126.904 > 85 95 I 0.25000000000000 0.75000000000000 0.50000000000000 126.904 > 85 96 I 0.75000000000000 0.75000000000000 0.50000000000000 126.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2870573 -0.0000001 0.0000000 0.0000001 3.2870573 0.0000000 0.0000000 0.0000000 3.5286183 -------------------------- Born effective charges -------------------------- 1 O -1.2287180 0.2131820 0.1767812 0.1542294 -1.1795163 -0.3088588 0.2599697 -0.2570373 -1.4600592 2 O -1.1795163 -0.1542294 0.3088588 -0.2131820 -1.2287180 0.1767812 0.2570373 0.2599697 -1.4600592 3 O -1.1795163 -0.1542294 -0.3088588 -0.2131820 -1.2287180 -0.1767812 -0.2570373 -0.2599697 -1.4600592 4 O -1.2287180 0.2131820 -0.1767812 0.1542294 -1.1795163 0.3088588 -0.2599697 0.2570373 -1.4600592 5 O -1.2287180 0.2131820 -0.1767812 0.1542294 -1.1795163 0.3088588 -0.2599697 0.2570373 -1.4600592 6 O -1.1795163 -0.1542294 -0.3088588 -0.2131820 -1.2287180 -0.1767812 -0.2570373 -0.2599697 -1.4600592 7 O -1.1795163 -0.1542294 0.3088588 -0.2131820 -1.2287180 0.1767812 0.2570373 0.2599697 -1.4600592 8 O -1.2287180 0.2131820 0.1767812 0.1542294 -1.1795163 -0.3088588 0.2599697 -0.2570373 -1.4600592 9 Na 1.3570090 0.0719654 -0.0000000 -0.0719654 1.3570090 0.0000000 0.0000000 0.0000000 1.2111028 10 Na 1.3570090 0.0719654 -0.0000000 -0.0719654 1.3570090 0.0000000 0.0000000 0.0000000 1.2111028 11 I 3.4594596 -0.1898705 -0.0000000 0.1898705 3.4594596 0.0000000 0.0000000 0.0000000 4.6291340 12 I 3.4594596 -0.1898705 -0.0000000 0.1898705 3.4594596 0.0000000 0.0000000 0.0000000 4.6291340 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (xzx) -0.00000007 (xzx) -0.00000007 (xxz) 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: [ 1 9 72 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 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: 0.75, Number of G-points: 297, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 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 2.600 ( 0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 -0.000) 0.000 3.196 ( 0.000 0.000 -0.000) 0.000 3.473 ( 0.000 0.000 -0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 -0.000) 0.000 4.402 ( 0.000 0.000 -0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.414 ( 0.000 0.000 0.000) 0.000 4.606 ( -0.000 0.000 0.000) 0.000 4.606 ( 0.000 0.000 -0.000) 0.000 4.955 ( 0.000 0.000 -0.000) 0.000 5.362 ( 0.000 0.000 0.000) 0.000 6.078 ( -0.000 -0.000 0.000) 0.000 6.557 ( -0.000 0.000 0.000) 0.000 6.557 ( 0.000 -0.000 -0.000) 0.000 8.297 ( 0.000 0.000 0.000) 0.000 8.522 ( -0.000 0.000 -0.000) 0.000 8.685 ( 0.000 0.000 0.000) 0.000 8.685 ( 0.000 -0.000 -0.000) 0.000 9.717 ( 0.000 0.000 -0.000) 0.000 10.006 ( -0.000 0.000 -0.000) 0.000 10.006 ( 0.000 0.000 -0.000) 0.000 10.037 ( 0.000 0.000 -0.000) 0.000 10.787 ( 0.000 0.000 -0.000) 0.000 22.952 ( 0.000 0.000 -0.000) 0.000 23.286 ( -0.000 0.000 0.000) 0.000 23.557 ( 0.000 -0.000 0.000) 0.000 23.911 ( 0.000 0.000 0.000) 0.000 23.911 ( 0.000 0.000 0.000) 0.000 24.025 ( 0.000 0.000 0.000) 0.000 24.025 ( 0.000 0.000 0.000) 0.000 24.397 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.00 0.00 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( -4.885 27.905 -0.000) 28.329 0.497 ( 12.619 12.587 0.000) 17.823 1.121 ( 30.582 18.725 0.000) 35.859 2.591 ( 0.173 -0.873 0.000) 0.890 3.159 ( -1.279 -2.420 0.000) 2.738 3.216 ( -0.463 0.448 -0.000) 0.644 3.520 ( 2.397 1.903 0.000) 3.061 3.718 ( -1.644 -1.624 -0.000) 2.311 4.101 ( 4.948 1.775 0.000) 5.257 4.278 ( -3.960 -5.410 0.000) 6.704 4.368 ( -4.419 0.029 -0.000) 4.419 4.424 ( -0.929 2.437 -0.000) 2.608 4.633 ( 6.314 -3.330 0.000) 7.138 5.091 ( 4.937 6.335 -0.000) 8.032 5.293 ( -2.566 -3.584 0.000) 4.408 5.471 ( -7.363 -1.291 -0.000) 7.475 5.927 ( -4.728 -6.819 0.000) 8.298 6.534 ( -2.967 0.647 -0.000) 3.036 6.747 ( 8.291 6.143 0.000) 10.319 8.171 ( -5.439 -4.848 -0.000) 7.286 8.506 ( 1.329 -2.651 0.000) 2.966 8.740 ( -1.139 5.152 -0.000) 5.277 9.512 ( -7.815 -7.089 -0.000) 10.552 9.866 ( -2.309 -6.007 0.000) 6.435 10.008 ( 2.538 1.473 0.000) 2.934 10.110 ( -1.681 6.744 -0.000) 6.951 10.186 ( 7.535 2.061 0.000) 7.811 10.765 ( -1.150 -0.778 -0.000) 1.389 22.960 ( 0.442 0.354 0.000) 0.566 23.266 ( -0.963 -0.880 -0.000) 1.305 23.537 ( -0.353 -0.772 0.000) 0.849 23.925 ( 1.004 0.446 0.000) 1.099 23.995 ( 3.001 3.986 -0.000) 4.989 24.045 ( 1.733 0.195 0.000) 1.744 24.335 ( -2.793 -2.899 0.000) 4.026 25.044 ( -2.940 -2.075 -0.000) 3.599 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.00 0.00 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -0.627 27.453 -0.000) 27.461 1.035 ( 12.630 12.827 -0.000) 18.001 1.953 ( 18.152 9.819 0.000) 20.638 2.587 ( 1.695 -0.688 0.000) 1.830 3.030 ( -3.317 -5.875 0.000) 6.747 3.097 ( -6.454 -5.402 -0.000) 8.416 3.635 ( -2.209 -2.114 -0.000) 3.058 3.636 ( 3.869 2.253 0.000) 4.478 4.160 ( -1.444 1.359 -0.000) 1.983 4.171 ( 6.404 -10.151 0.000) 12.003 4.250 ( -8.258 3.329 -0.000) 8.904 4.440 ( -3.622 3.280 -0.000) 4.886 4.739 ( 8.281 -1.201 0.000) 8.368 5.139 ( -1.498 -6.267 0.000) 6.443 5.282 ( -7.429 7.555 -0.000) 10.596 5.396 ( 6.482 2.916 0.000) 7.108 5.651 ( -3.763 -10.768 0.000) 11.407 6.453 ( -5.702 0.117 -0.000) 5.703 7.068 ( 9.037 6.730 0.000) 11.267 7.950 ( -5.817 -3.401 -0.000) 6.739 8.466 ( -2.018 -0.811 -0.000) 2.175 8.819 ( 0.104 3.272 -0.000) 3.274 9.162 ( -9.808 -8.681 -0.000) 13.098 9.678 ( -2.846 -6.769 0.000) 7.343 10.107 ( 3.844 1.402 0.000) 4.091 10.213 ( 0.010 5.427 -0.000) 5.427 10.372 ( 5.137 2.356 0.000) 5.652 10.718 ( -1.377 -1.021 -0.000) 1.714 22.984 ( 1.027 0.438 0.000) 1.117 23.217 ( -1.582 -1.120 -0.000) 1.939 23.535 ( 1.621 -0.483 0.000) 1.691 23.978 ( 1.994 1.830 0.000) 2.706 24.101 ( 2.833 -0.070 0.000) 2.834 24.157 ( 2.693 5.152 -0.000) 5.814 24.181 ( -3.685 -4.284 0.000) 5.651 24.901 ( -5.298 -3.033 -0.000) 6.105 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.00 0.00 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 9.420 10.128 -0.000) 13.832 1.536 ( 2.187 24.566 -0.000) 24.663 2.201 ( -0.423 -1.653 0.000) 1.706 2.642 ( 5.333 -3.431 0.000) 6.341 2.743 ( -8.756 -7.584 -0.000) 11.584 2.839 ( -4.306 -7.531 0.000) 8.675 3.564 ( -1.844 -0.166 -0.000) 1.852 3.721 ( 3.473 -2.856 0.000) 4.496 4.039 ( 5.726 -8.922 0.000) 10.601 4.190 ( -6.622 5.492 -0.000) 8.603 4.215 ( -3.069 5.941 -0.000) 6.687 4.407 ( -2.860 -0.027 -0.000) 2.860 4.875 ( 0.533 4.430 -0.000) 4.462 5.007 ( 0.344 -4.223 0.000) 4.237 5.302 ( -0.476 2.043 -0.000) 2.098 5.355 ( -0.326 -12.264 0.000) 12.268 5.624 ( 6.875 3.604 0.000) 7.763 6.302 ( -7.756 -1.094 -0.000) 7.833 7.399 ( 9.431 6.695 0.000) 11.566 7.851 ( -1.355 2.069 -0.000) 2.473 8.356 ( -8.013 -0.546 -0.000) 8.031 8.755 ( -10.211 -9.967 -0.000) 14.269 8.902 ( 3.197 2.152 0.000) 3.854 9.470 ( -3.641 -6.644 0.000) 7.576 10.225 ( 4.585 1.526 0.000) 4.832 10.340 ( 1.859 4.522 -0.000) 4.889 10.483 ( 1.738 1.366 0.000) 2.210 10.670 ( -0.971 -1.289 0.000) 1.614 23.020 ( 1.665 0.266 0.000) 1.686 23.160 ( -1.817 -0.778 -0.000) 1.977 23.583 ( 3.674 -0.330 0.000) 3.689 23.977 ( -5.262 -3.851 -0.000) 6.521 24.088 ( 2.488 4.237 -0.000) 4.913 24.200 ( 5.606 -1.149 0.000) 5.722 24.297 ( 1.073 4.082 -0.000) 4.220 24.711 ( -6.823 -2.886 -0.000) 7.408 ======================= Grid point 4 (5/105) ======================= q-point: ( 0.00 0.00 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 5.249 6.084 -0.000) 8.036 2.021 ( -3.263 7.528 -0.000) 8.205 2.065 ( 1.488 5.660 -0.000) 5.852 2.422 ( -4.998 -10.333 0.000) 11.478 2.613 ( 3.347 -6.033 0.000) 6.899 2.632 ( -4.290 -1.800 -0.000) 4.652 3.569 ( -0.970 3.643 -0.000) 3.770 3.661 ( 1.131 -6.249 0.000) 6.350 4.090 ( 6.885 -0.145 0.000) 6.887 4.214 ( -2.007 4.710 -0.000) 5.120 4.222 ( -6.053 3.214 -0.000) 6.853 4.301 ( -1.659 -4.892 0.000) 5.166 4.955 ( -5.084 8.372 -0.000) 9.795 4.995 ( 4.673 -3.998 0.000) 6.150 5.187 ( 2.135 -3.982 0.000) 4.518 5.264 ( -0.853 -4.409 0.000) 4.491 5.850 ( 8.441 3.075 0.000) 8.983 6.091 ( -8.935 -2.252 -0.000) 9.214 7.741 ( 9.826 6.747 0.000) 11.919 7.970 ( 4.008 2.469 0.000) 4.707 8.125 ( -10.526 1.236 -0.000) 10.598 8.346 ( -7.774 -10.614 0.000) 13.157 9.052 ( 4.842 4.019 0.000) 6.292 9.255 ( -4.548 -5.719 0.000) 7.307 10.353 ( 3.866 1.863 0.000) 4.291 10.428 ( -0.117 0.076 -0.000) 0.140 10.532 ( 0.492 2.936 -0.000) 2.977 10.613 ( -1.023 -2.427 0.000) 2.634 23.063 ( 2.025 0.151 0.000) 2.031 23.110 ( -1.978 -0.332 -0.000) 2.006 23.672 ( 4.767 0.436 0.000) 4.787 23.802 ( -5.187 -2.219 -0.000) 5.642 24.241 ( -0.261 6.957 -0.000) 6.962 24.280 ( 6.224 -3.856 0.000) 7.322 24.373 ( 2.361 0.784 0.000) 2.488 24.508 ( -7.463 -1.828 -0.000) 7.684 ======================= Grid point 9 (6/105) ======================= q-point: (-0.24 -0.01 0.01) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 1.328 -16.790 -4.787) 17.509 0.937 ( -15.542 -16.835 -9.728) 24.892 1.639 ( 6.458 -26.332 -12.835) 29.997 2.486 ( 0.558 3.688 7.135) 8.051 2.976 ( 2.118 -1.270 13.895) 14.113 3.046 ( -0.823 -2.533 11.550) 11.854 3.672 ( 0.557 2.541 -0.439) 2.638 3.838 ( -3.038 -4.339 -7.287) 9.009 4.015 ( -1.337 3.243 6.032) 6.977 4.236 ( 5.162 1.917 -0.484) 5.527 4.257 ( 7.251 3.080 -1.822) 8.086 4.431 ( -6.342 2.467 -2.839) 7.373 4.585 ( 0.151 -1.970 -4.953) 5.333 4.894 ( -3.811 -5.018 14.352) 15.674 5.251 ( 1.936 3.559 -0.867) 4.143 5.363 ( 0.392 -7.908 2.269) 8.236 6.248 ( 1.892 10.334 2.788) 10.869 6.455 ( -2.942 5.360 -8.183) 10.215 6.995 ( 1.035 -3.166 -8.963) 9.562 8.133 ( -1.008 9.321 -5.455) 10.847 8.547 ( 3.082 -3.482 4.532) 6.493 8.746 ( -4.443 -0.347 -2.556) 5.138 9.385 ( -1.206 12.754 -4.299) 13.513 9.704 ( 3.143 -7.395 7.372) 10.905 10.066 ( -4.263 -1.868 -2.058) 5.089 10.152 ( 2.571 0.599 -3.339) 4.256 10.413 ( 0.550 2.880 -8.545) 9.034 10.723 ( -0.373 1.360 2.452) 2.828 22.974 ( 0.138 -0.529 -0.748) 0.927 23.238 ( -0.154 1.222 1.248) 1.754 23.650 ( 0.104 3.790 -9.172) 9.924 23.850 ( 0.138 -0.685 4.349) 4.405 23.980 ( -1.170 -4.332 5.420) 7.036 24.090 ( 1.675 0.883 -5.692) 5.999 24.301 ( 0.347 4.979 -2.276) 5.486 25.077 ( -0.624 -0.253 0.979) 1.188 ======================= Grid point 10 (7/105) ======================= q-point: (-0.24 -0.01 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 7.401 -8.371 -10.397) 15.262 0.714 ( 18.666 -2.136 -13.164) 22.941 1.331 ( 15.864 -23.238 -16.809) 32.775 2.532 ( -1.574 1.202 5.532) 5.876 2.941 ( 0.187 -2.376 14.352) 14.548 3.003 ( 3.109 -1.956 16.820) 17.216 3.684 ( -1.859 0.853 -3.479) 4.035 3.747 ( 1.467 0.986 -9.231) 9.399 4.075 ( 1.243 0.175 4.104) 4.292 4.260 ( -2.901 -0.081 -1.010) 3.073 4.331 ( -3.118 -4.754 7.106) 9.100 4.435 ( 4.048 1.017 -1.218) 4.348 4.667 ( -4.099 -2.355 -3.413) 5.831 4.780 ( 8.846 1.949 9.953) 13.458 5.217 ( 5.841 -6.697 -0.197) 8.888 5.291 ( -3.248 2.053 0.102) 3.844 6.408 ( -5.670 1.173 5.336) 7.874 6.438 ( 0.963 4.070 6.272) 7.539 7.064 ( -13.030 12.475 -27.821) 33.157 8.251 ( -5.633 6.388 -7.836) 11.573 8.480 ( -1.671 -1.351 3.170) 3.830 8.745 ( 3.052 1.275 -0.914) 3.432 9.525 ( 0.081 3.139 1.789) 3.614 9.614 ( 2.468 -7.343 3.746) 8.605 9.985 ( -0.661 2.606 -1.766) 3.217 10.184 ( 4.766 -5.465 -1.342) 7.375 10.505 ( -8.191 7.642 -13.042) 17.192 10.731 ( -0.547 1.102 3.261) 3.485 22.969 ( 0.255 -0.333 -0.898) 0.992 23.251 ( -0.795 0.889 1.343) 1.796 23.708 ( -5.505 5.651 -10.779) 13.358 23.857 ( 1.101 -0.999 3.878) 4.153 23.929 ( 3.229 -2.306 4.128) 5.726 24.125 ( -0.522 -1.270 -5.114) 5.295 24.364 ( -2.840 2.356 -2.677) 4.558 25.032 ( -0.380 1.059 1.635) 1.985 ======================= Grid point 12 (8/105) ======================= q-point: (-0.24 -0.01 0.35) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 16.437 -2.430 -9.657) 19.218 1.198 ( 15.363 4.989 -4.605) 16.797 2.154 ( 6.432 1.954 -1.055) 6.805 2.491 ( 3.816 4.165 7.410) 9.318 2.959 ( -6.073 -2.166 5.565) 8.517 3.039 ( -0.032 -1.569 4.138) 4.426 3.612 ( -2.521 -1.072 -1.813) 3.285 3.779 ( 2.846 -5.273 6.642) 8.945 3.969 ( -2.248 1.912 -3.648) 4.692 4.222 ( -6.603 -0.918 -4.207) 7.882 4.289 ( 1.186 2.909 1.233) 3.374 4.488 ( -6.383 12.313 -1.412) 13.940 4.601 ( 6.565 -7.169 -4.162) 10.574 4.928 ( 6.162 -2.490 16.637) 17.915 5.223 ( -0.084 -0.667 -1.577) 1.715 5.453 ( 1.833 -1.125 1.668) 2.721 6.093 ( -10.086 4.033 1.585) 10.977 6.238 ( -2.731 -6.230 -17.090) 18.394 7.228 ( 12.797 1.767 3.018) 13.266 7.892 ( -8.495 -2.520 -2.825) 9.300 8.574 ( 1.238 -7.442 -0.344) 7.552 8.728 ( 1.771 1.907 2.610) 3.686 9.071 ( -12.452 -1.935 -5.384) 13.703 9.847 ( 0.335 -6.997 -0.367) 7.015 9.963 ( 2.015 4.064 3.943) 6.011 10.250 ( -0.480 5.654 -5.541) 7.931 10.448 ( 2.962 0.442 -1.973) 3.586 10.678 ( -1.544 -0.592 1.960) 2.565 22.998 ( 0.934 0.636 -0.233) 1.154 23.198 ( -1.372 -0.940 0.696) 1.803 23.631 ( 1.652 0.279 -4.256) 4.573 23.915 ( 1.782 3.312 4.350) 5.751 24.000 ( -1.200 -1.091 6.057) 6.270 24.151 ( 0.606 4.031 -3.661) 5.479 24.200 ( -3.601 -0.516 -4.082) 5.467 24.992 ( -0.784 -6.144 -0.989) 6.272 ======================= Grid point 13 (9/105) ======================= q-point: (-0.24 -0.01 0.46) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 14.123 8.418 -7.676) 18.145 1.579 ( 8.767 6.270 -2.449) 11.054 2.107 ( -6.558 0.016 3.780) 7.570 2.620 ( -6.332 -1.260 3.233) 7.220 2.708 ( -1.433 -4.693 3.370) 5.953 2.965 ( -2.082 -3.435 -2.286) 4.622 3.529 ( -1.782 -1.973 -0.892) 2.804 3.779 ( 2.293 -2.815 6.423) 7.378 3.988 ( -1.307 3.657 -3.164) 5.010 4.143 ( -3.615 3.828 -5.241) 7.429 4.329 ( -1.279 -6.918 -0.505) 7.053 4.421 ( 2.291 2.410 -1.740) 3.753 4.686 ( -0.366 3.268 2.290) 4.007 4.935 ( 1.192 -5.213 9.226) 10.664 5.301 ( 6.138 1.419 1.963) 6.598 5.421 ( 0.358 -3.547 3.922) 5.300 5.977 ( -9.487 4.044 4.839) 11.391 6.110 ( 0.453 -4.478 -20.211) 20.706 7.529 ( 9.919 2.762 4.462) 11.222 7.756 ( -1.468 1.826 -0.583) 2.414 8.406 ( -1.120 -8.533 -5.278) 10.096 8.623 ( -8.912 -4.233 2.051) 10.077 8.976 ( 3.728 1.487 -0.443) 4.038 9.622 ( -1.305 -10.512 0.043) 10.592 10.157 ( 3.180 6.199 3.390) 7.749 10.363 ( 0.826 4.733 -3.682) 6.053 10.493 ( 0.784 -0.360 -1.109) 1.405 10.641 ( -1.329 -0.079 1.577) 2.064 23.035 ( 1.067 0.833 0.650) 1.502 23.149 ( -1.172 -1.106 -0.410) 1.663 23.705 ( 4.752 -0.502 -1.283) 4.947 23.888 ( -4.352 -2.179 3.491) 5.990 24.062 ( 2.217 5.189 2.315) 6.099 24.149 ( -2.527 2.024 -1.456) 3.550 24.253 ( 0.859 3.915 -1.128) 4.164 24.821 ( -0.392 -8.533 -2.316) 8.851 ======================= Grid point 14 (10/105) ======================= q-point: ( 0.76 -0.01 -0.43) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 0.112 5.365 2.374) 5.868 1.895 ( 7.017 10.092 -6.369) 13.843 1.993 ( -2.034 1.072 1.234) 2.609 2.338 ( -10.128 -0.780 1.852) 10.325 2.676 ( 2.102 -4.021 1.793) 4.879 2.811 ( -2.139 -6.041 -3.587) 7.344 3.479 ( -0.951 0.430 -1.727) 2.017 3.692 ( -3.439 -2.963 2.720) 5.292 4.067 ( 1.411 2.767 2.157) 3.782 4.201 ( 1.265 1.692 -5.727) 6.104 4.276 ( 3.454 1.636 -0.908) 3.928 4.413 ( 0.104 -5.805 -0.797) 5.860 4.700 ( -3.745 2.511 2.391) 5.104 4.966 ( 5.052 4.043 3.473) 7.343 5.266 ( -4.438 -5.884 5.741) 9.342 5.419 ( 5.305 -5.510 3.752) 8.520 5.865 ( -7.523 1.775 -2.970) 8.281 6.082 ( 2.734 0.137 -10.486) 10.838 7.703 ( -0.719 7.023 8.198) 10.819 7.947 ( 8.264 5.117 -0.700) 9.746 8.156 ( -3.796 -9.577 -4.920) 11.417 8.402 ( -0.126 -5.690 -1.802) 5.970 9.121 ( 6.779 0.084 3.113) 7.460 9.385 ( 0.053 -9.995 -0.587) 10.013 10.310 ( 0.094 3.724 2.327) 4.392 10.453 ( -1.586 1.654 0.366) 2.321 10.483 ( 1.250 0.968 -3.533) 3.870 10.611 ( -1.194 -0.447 1.134) 1.706 23.061 ( -0.606 0.394 1.110) 1.325 23.116 ( 0.478 -0.629 -1.123) 1.373 23.737 ( -2.193 -2.190 1.946) 3.660 23.800 ( 3.359 -1.817 -0.929) 3.930 24.098 ( -4.342 3.162 -2.447) 5.902 24.252 ( -1.225 6.003 1.751) 6.372 24.362 ( 4.231 2.585 3.389) 6.006 24.645 ( 1.457 -8.379 -3.188) 9.082 ======================= Grid point 16 (11/105) ======================= q-point: ( 0.76 -0.01 -0.32) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -4.804 0.926 4.020) 6.332 1.942 ( -2.629 5.067 0.248) 5.714 2.196 ( -3.262 1.767 6.710) 7.667 2.326 ( 5.970 8.149 -2.927) 10.517 2.547 ( 1.504 -8.935 -1.656) 9.211 2.762 ( 2.488 0.862 -4.945) 5.602 3.520 ( 0.200 4.197 -2.868) 5.087 3.577 ( -2.662 -0.864 1.095) 3.005 4.039 ( -4.337 -5.060 -0.550) 6.687 4.274 ( 3.306 0.793 1.253) 3.623 4.354 ( 5.563 1.506 -1.279) 5.903 4.500 ( 10.178 -0.591 -2.195) 10.429 4.658 ( -8.676 7.136 0.809) 11.263 4.993 ( -6.548 -7.585 12.758) 16.222 5.199 ( 5.465 5.236 -0.238) 7.572 5.317 ( 1.499 -10.048 -1.342) 10.247 5.771 ( -5.075 3.139 -5.649) 8.217 6.205 ( 4.191 2.871 -5.618) 7.575 7.738 ( -3.796 -4.837 5.471) 8.230 7.878 ( -4.525 -0.593 1.548) 4.819 8.280 ( 6.239 9.157 -4.188) 11.845 8.422 ( 11.882 -4.560 1.699) 12.840 9.092 ( -1.852 -6.791 2.450) 7.453 9.372 ( 9.446 -1.587 -1.566) 9.706 10.263 ( -6.549 0.195 0.824) 6.604 10.430 ( -1.644 -0.622 -2.015) 2.674 10.560 ( 0.677 3.055 1.098) 3.316 10.575 ( -0.425 -1.364 -0.427) 1.491 23.032 ( -1.503 -0.258 -0.271) 1.549 23.139 ( 1.342 0.271 0.044) 1.370 23.642 ( -1.945 -1.857 -1.872) 3.276 23.854 ( 3.371 -0.073 1.774) 3.810 24.065 ( -6.404 4.311 -2.001) 7.975 24.254 ( -3.706 0.153 0.306) 3.722 24.405 ( 0.884 -5.057 3.747) 6.356 24.671 ( 8.312 1.043 -1.565) 8.522 ======================= Grid point 18 (12/105) ======================= q-point: (-0.24 -0.01 -0.21) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( -5.733 -10.750 0.800) 12.209 1.939 ( -6.158 -5.104 -1.217) 8.090 2.175 ( 0.005 2.970 6.515) 7.160 2.364 ( 3.070 -5.045 5.636) 8.164 2.703 ( 5.280 8.058 0.102) 9.634 2.881 ( 2.256 4.391 -5.536) 7.418 3.563 ( 0.283 1.607 -0.953) 1.890 3.653 ( 3.474 4.526 -3.475) 6.680 3.840 ( -4.240 -1.038 -1.138) 4.511 4.333 ( 0.825 -0.939 2.239) 2.564 4.384 ( -3.403 -6.696 0.384) 7.521 4.575 ( 0.949 1.090 -2.266) 2.687 4.778 ( 0.426 -1.827 13.076) 13.210 4.812 ( 3.504 5.969 0.519) 6.941 5.126 ( -0.706 -7.160 0.430) 7.208 5.367 ( 3.385 2.174 -0.464) 4.049 5.800 ( -1.631 6.136 -9.374) 11.322 6.329 ( 1.660 2.868 -5.146) 6.120 7.459 ( -1.940 -12.332 4.854) 13.394 7.863 ( -1.505 3.363 -0.620) 3.737 8.566 ( 7.767 -1.781 3.726) 8.797 8.625 ( 6.225 7.050 1.261) 9.489 8.955 ( -0.937 -0.684 -2.444) 2.705 9.557 ( 9.195 -0.127 -1.265) 9.282 10.127 ( -6.355 0.654 -1.049) 6.474 10.347 ( -3.980 -1.205 -0.740) 4.224 10.522 ( -0.855 -2.744 -1.715) 3.347 10.628 ( 0.542 2.362 1.482) 2.841 23.001 ( -0.875 -0.241 -0.578) 1.075 23.174 ( 1.083 0.664 0.407) 1.334 23.588 ( -0.152 -1.138 -4.002) 4.163 23.934 ( 0.901 2.038 3.694) 4.314 24.012 ( -5.417 3.499 -1.336) 6.586 24.164 ( -1.716 -1.590 -3.195) 3.960 24.294 ( -1.688 -4.634 4.908) 6.958 24.873 ( 7.887 0.966 -0.801) 7.986 ======================= Grid point 19 (13/105) ======================= q-point: (-0.24 -0.01 -0.10) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -5.149 -17.108 -0.352) 17.869 1.545 ( -9.070 -15.321 -4.433) 18.348 2.067 ( -0.749 -16.176 -6.293) 17.374 2.387 ( -0.258 4.585 10.052) 11.051 2.909 ( 2.612 3.569 6.386) 7.768 3.018 ( 2.153 3.758 3.661) 5.671 3.608 ( 0.597 1.881 -1.391) 2.415 3.812 ( 7.461 -0.916 -2.682) 7.981 3.950 ( 2.486 10.778 -5.872) 12.523 4.119 ( -7.294 -2.953 9.058) 11.999 4.277 ( -2.358 -3.327 0.121) 4.080 4.526 ( -6.429 1.806 -2.581) 7.159 4.698 ( 1.864 -8.201 -2.211) 8.696 5.007 ( -0.617 0.213 13.447) 13.463 5.081 ( 5.439 2.817 -1.183) 6.238 5.435 ( 1.914 -1.488 0.778) 2.546 5.966 ( 1.937 9.963 -9.867) 14.155 6.400 ( -0.794 3.407 -5.972) 6.922 7.178 ( -0.003 -12.439 4.354) 13.179 7.961 ( 0.481 6.780 -3.219) 7.520 8.571 ( 3.552 -5.705 3.193) 7.440 8.795 ( 0.503 1.164 3.483) 3.706 9.105 ( 1.353 12.234 -6.253) 13.806 9.713 ( 5.187 -0.712 0.768) 5.292 10.060 ( -0.429 0.517 -2.502) 2.590 10.230 ( -6.124 0.113 -0.998) 6.205 10.434 ( -0.346 -3.677 -3.278) 4.938 10.684 ( 0.548 1.891 1.885) 2.725 22.984 ( -0.208 -0.395 -0.630) 0.772 23.210 ( 0.602 1.015 0.857) 1.459 23.590 ( 1.203 0.359 -5.964) 6.095 23.895 ( -3.047 -0.430 3.491) 4.653 24.041 ( -0.738 2.037 -1.081) 2.422 24.135 ( -3.506 -2.578 2.376) 4.958 24.187 ( 1.623 1.712 -1.444) 2.766 25.024 ( 4.920 0.463 -0.362) 4.955 ======================= Grid point 20 (14/105) ======================= q-point: (-0.47 -0.03 0.03) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 1.050 -9.149 -5.395) 10.673 1.681 ( -6.909 -8.441 -6.545) 12.721 1.927 ( 2.761 9.924 7.475) 12.727 2.528 ( 1.901 -6.798 -0.080) 7.059 2.772 ( 0.283 1.624 2.894) 3.331 2.942 ( 0.133 -1.463 3.574) 3.864 3.692 ( -0.033 -0.653 -2.201) 2.296 3.780 ( -4.174 -1.885 2.830) 5.383 3.885 ( 1.185 -3.517 10.185) 10.840 4.075 ( 5.242 10.910 -10.684) 16.145 4.316 ( -1.312 -0.874 1.004) 1.869 4.549 ( -0.311 -3.873 -9.118) 9.911 4.646 ( -0.308 3.033 8.429) 8.964 4.949 ( -1.323 -3.661 -2.771) 4.778 5.276 ( 1.459 -0.774 -2.617) 3.095 5.429 ( -0.208 0.645 0.722) 0.990 5.772 ( -0.344 4.299 3.752) 5.716 6.496 ( -0.295 -1.419 3.253) 3.561 7.384 ( 1.904 -5.425 -4.750) 7.458 7.817 ( -1.675 7.157 -1.175) 7.443 8.585 ( -0.253 -4.275 5.267) 6.789 8.815 ( 1.723 -1.173 -0.674) 2.191 8.995 ( -1.476 9.032 -4.547) 10.219 9.863 ( 3.369 -3.955 -1.010) 5.292 9.973 ( -4.357 4.999 0.290) 6.638 10.222 ( 0.894 -0.614 -0.674) 1.277 10.533 ( -0.114 -1.680 -1.181) 2.057 10.609 ( 0.091 1.140 1.625) 1.987 23.007 ( -0.009 -0.099 -0.353) 0.367 23.177 ( -0.064 0.211 0.538) 0.581 23.739 ( -0.625 0.571 -2.546) 2.683 23.819 ( 1.029 -1.214 0.425) 1.647 23.923 ( -2.164 0.646 2.772) 3.576 24.144 ( 1.438 0.875 -1.585) 2.312 24.213 ( 0.644 0.868 -1.061) 1.515 25.055 ( -0.194 -0.057 0.707) 0.736 ======================= Grid point 21 (15/105) ======================= q-point: (-0.47 -0.03 0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -1.106 -13.914 -13.900) 19.698 1.349 ( 4.692 -11.872 -9.603) 15.974 2.133 ( 1.074 3.568 3.629) 5.201 2.388 ( 2.361 -8.637 1.564) 9.089 2.784 ( 0.836 -1.420 9.724) 9.863 2.889 ( -0.112 -4.019 9.185) 10.026 3.632 ( -2.327 -0.533 4.586) 5.170 3.665 ( -3.587 2.594 -1.800) 4.779 3.996 ( 1.524 3.771 2.653) 4.856 4.274 ( 3.034 -2.920 0.851) 4.296 4.373 ( -0.423 2.081 -7.041) 7.354 4.495 ( 4.036 1.544 0.663) 4.372 4.641 ( -3.279 3.251 -1.425) 4.832 4.795 ( -1.071 -6.585 -4.809) 8.224 5.271 ( -1.845 -0.106 -2.672) 3.249 5.420 ( -0.638 -0.652 1.073) 1.408 5.920 ( 1.629 7.332 10.318) 12.763 6.399 ( -3.053 -3.787 6.499) 8.117 7.319 ( 2.310 -5.217 -12.197) 13.466 7.974 ( -2.543 11.675 -4.613) 12.808 8.462 ( -2.023 -4.293 8.797) 9.995 8.776 ( -4.027 0.577 -4.796) 6.289 9.200 ( -2.012 12.322 -6.373) 14.018 9.848 ( -1.238 -2.476 -0.442) 2.803 9.936 ( -1.592 2.025 -0.470) 2.618 10.315 ( 5.789 0.717 -0.758) 5.882 10.494 ( -0.073 -1.573 -1.717) 2.329 10.623 ( -0.795 0.481 2.830) 2.978 23.006 ( 0.235 -0.226 -0.501) 0.598 23.179 ( -0.525 0.585 1.034) 1.299 23.729 ( -2.040 0.721 -2.848) 3.576 23.832 ( 3.369 -1.668 2.800) 4.688 23.893 ( -0.401 0.966 2.190) 2.427 24.194 ( 0.422 0.131 -0.697) 0.825 24.320 ( 2.929 4.485 -6.470) 8.400 24.988 ( -5.173 -0.524 1.680) 5.464 ======================= Grid point 22 (16/105) ======================= q-point: (-0.47 -0.03 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 10.259 -9.906 -11.256) 18.168 1.405 ( 15.867 -3.688 -11.112) 19.719 2.129 ( 3.768 -5.978 -4.081) 8.160 2.283 ( -3.058 -2.260 9.064) 9.829 2.768 ( 0.765 -3.551 10.979) 11.564 2.831 ( 4.018 -2.081 9.564) 10.580 3.612 ( -0.767 1.374 0.457) 1.639 3.688 ( -3.449 6.268 1.536) 7.317 4.031 ( -0.288 -2.253 2.980) 3.747 4.197 ( -1.976 -2.087 -3.688) 4.675 4.354 ( -1.158 -1.972 0.022) 2.287 4.576 ( 0.413 2.188 3.799) 4.404 4.636 ( -0.465 -0.172 -4.005) 4.035 4.850 ( 6.606 2.474 -7.035) 9.962 5.171 ( -6.362 0.009 -1.343) 6.502 5.404 ( 1.688 -1.264 -1.710) 2.715 6.086 ( -1.125 3.590 12.786) 13.328 6.271 ( 0.089 -1.133 7.221) 7.310 7.253 ( -0.589 -2.401 -14.006) 14.223 8.145 ( -4.942 8.669 -7.608) 12.548 8.352 ( -0.777 -0.727 8.632) 8.697 8.722 ( -3.343 2.280 0.056) 4.047 9.359 ( -5.910 8.662 -7.330) 12.794 9.718 ( -6.034 0.936 -1.524) 6.294 10.028 ( 6.392 -0.452 -1.813) 6.659 10.382 ( 1.277 -4.277 -0.032) 4.464 10.480 ( -0.335 1.426 -3.611) 3.897 10.611 ( -0.239 0.411 4.607) 4.631 23.006 ( 0.331 -0.307 -1.196) 1.278 23.181 ( -0.662 0.841 1.547) 1.881 23.707 ( -1.956 1.900 -3.465) 4.409 23.872 ( 2.837 -1.764 1.744) 3.769 23.950 ( 3.657 0.502 2.655) 4.547 24.171 ( -2.586 -0.117 -1.101) 2.813 24.375 ( -3.382 -1.079 -6.510) 7.415 24.914 ( -2.169 3.766 2.273) 4.904 ======================= Grid point 23 (17/105) ======================= q-point: (-0.47 -0.03 0.36) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 14.756 -3.363 -8.834) 17.524 1.667 ( 12.581 -7.426 -6.363) 15.935 2.095 ( -5.580 -0.531 7.678) 9.506 2.247 ( 7.834 2.931 -1.048) 8.430 2.747 ( 1.937 -0.315 8.343) 8.570 2.901 ( 3.698 -0.771 7.031) 7.982 3.646 ( 0.127 2.110 -1.462) 2.570 3.771 ( 1.142 3.828 6.298) 7.458 3.904 ( -2.809 -4.411 3.453) 6.266 4.149 ( -6.657 4.320 -6.632) 10.342 4.340 ( 3.640 -1.429 -3.305) 5.119 4.560 ( -0.387 -5.105 -0.565) 5.150 4.644 ( -1.322 2.883 3.190) 4.499 4.933 ( 3.297 -3.497 -4.300) 6.449 5.161 ( -0.130 6.230 -5.486) 8.302 5.431 ( 0.878 0.293 -0.562) 1.083 5.947 ( -7.502 -2.672 7.028) 10.621 6.407 ( 4.578 3.065 10.542) 11.894 7.242 ( 3.245 0.035 -11.740) 12.180 8.044 ( -10.189 0.112 -3.916) 10.916 8.454 ( 4.957 2.488 6.518) 8.558 8.742 ( -1.683 4.552 2.395) 5.411 9.247 ( -12.337 1.012 -6.794) 14.120 9.731 ( 1.396 3.527 -2.519) 4.553 10.109 ( -0.651 0.276 -1.953) 2.077 10.252 ( -0.407 -5.738 -0.899) 5.822 10.501 ( 1.927 -0.817 -2.438) 3.213 10.624 ( -0.935 1.001 3.724) 3.968 23.006 ( 0.227 -0.245 -1.412) 1.451 23.183 ( -0.577 0.445 1.628) 1.784 23.733 ( -0.196 2.493 -5.485) 6.029 23.844 ( -0.787 -3.364 0.505) 3.491 23.985 ( 1.872 -3.681 3.878) 5.665 24.133 ( -1.383 1.941 -1.848) 3.016 24.244 ( -3.789 -0.745 -2.798) 4.768 25.007 ( 0.187 4.410 2.028) 4.858 ======================= Grid point 25 (18/105) ======================= q-point: ( 0.53 -0.03 -0.42) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -9.408 2.310 4.397) 10.638 1.815 ( 2.243 5.067 -0.981) 5.628 1.916 ( 4.863 2.205 -7.463) 9.176 2.452 ( -9.495 -5.064 0.405) 10.769 2.747 ( 1.746 -1.902 -2.061) 3.304 2.956 ( -1.594 1.063 -0.560) 1.996 3.639 ( 0.995 -4.008 0.990) 4.247 3.779 ( 0.498 -3.390 -1.063) 3.587 3.953 ( -0.045 -0.396 4.421) 4.439 4.006 ( -1.211 6.426 -4.850) 8.141 4.397 ( -0.890 2.921 -1.157) 3.266 4.548 ( -0.166 0.866 7.081) 7.136 4.599 ( 3.138 -3.215 -8.931) 9.997 4.969 ( 0.202 -1.758 2.776) 3.292 5.216 ( -4.335 -2.321 6.059) 7.804 5.423 ( 1.063 -0.939 0.518) 1.510 5.809 ( 4.712 2.758 -2.389) 5.960 6.468 ( -1.179 -2.964 -4.273) 5.332 7.366 ( -7.200 0.504 3.498) 8.021 7.846 ( 8.255 1.178 0.678) 8.366 8.570 ( -4.746 -1.928 -4.557) 6.856 8.713 ( 0.285 -7.118 -3.320) 7.860 9.020 ( 8.164 0.752 4.547) 9.375 9.766 ( -2.249 -6.971 1.845) 7.554 10.045 ( 4.158 4.412 1.528) 6.252 10.274 ( -1.470 4.408 0.689) 4.697 10.544 ( -1.509 0.884 1.211) 2.128 10.600 ( 0.988 -0.758 -1.899) 2.271 23.010 ( -0.097 0.293 1.036) 1.081 23.173 ( 0.291 -0.441 -0.957) 1.093 23.738 ( -0.328 -1.561 7.165) 7.340 23.827 ( 0.466 2.202 -3.178) 3.894 23.964 ( 3.069 2.340 -0.134) 3.862 24.153 ( -2.782 1.283 -2.747) 4.115 24.201 ( 0.587 0.309 1.411) 1.559 25.006 ( 0.285 -4.791 -1.134) 4.931 ======================= Grid point 26 (19/105) ======================= q-point: ( 0.53 -0.03 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -12.929 7.536 6.878) 16.469 1.754 ( -16.049 1.964 5.614) 17.116 2.146 ( 6.837 3.814 -6.227) 10.003 2.203 ( -1.008 -1.154 -3.508) 3.828 2.764 ( 1.357 0.875 -5.025) 5.278 2.910 ( -3.260 -0.426 -5.421) 6.340 3.594 ( 1.317 -2.641 -0.761) 3.048 3.666 ( -0.956 -4.499 -1.245) 4.765 4.004 ( 2.372 2.337 0.523) 3.371 4.163 ( 0.622 6.274 -0.882) 6.366 4.334 ( -0.362 -1.147 2.088) 2.410 4.573 ( 0.905 -3.487 -4.374) 5.666 4.630 ( 0.274 -0.104 1.482) 1.511 4.972 ( -0.031 1.192 3.344) 3.550 5.061 ( -1.061 -3.083 5.901) 6.741 5.422 ( 0.231 -0.516 2.087) 2.163 5.996 ( 6.330 1.443 -6.656) 9.298 6.322 ( -3.490 -4.552 -7.290) 9.276 7.291 ( -4.261 5.045 9.784) 11.804 8.023 ( 6.534 -1.923 4.693) 8.272 8.376 ( -3.024 -4.555 -7.000) 8.882 8.648 ( 3.619 -4.304 -3.829) 6.803 9.198 ( 8.982 -3.572 7.243) 12.079 9.614 ( 3.166 -6.845 1.105) 7.622 10.144 ( -3.586 2.844 2.224) 5.088 10.360 ( 1.387 4.594 0.775) 4.861 10.518 ( -2.669 0.450 2.822) 3.910 10.603 ( 0.752 -0.666 -4.015) 4.139 23.014 ( -0.374 0.525 1.215) 1.376 23.168 ( 0.564 -0.862 -1.325) 1.679 23.685 ( 0.139 -1.805 4.641) 4.981 23.897 ( 0.461 1.274 -1.433) 1.972 24.053 ( -5.411 0.513 -5.298) 7.590 24.112 ( 2.759 2.544 1.532) 4.053 24.290 ( 3.852 3.027 4.982) 6.987 24.885 ( 0.868 -6.772 -1.608) 7.014 ======================= Grid point 27 (20/105) ======================= q-point: ( 0.53 -0.03 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -7.332 12.407 10.073) 17.583 1.529 ( -11.181 7.634 9.849) 16.742 2.149 ( -0.319 -2.771 -1.991) 3.427 2.393 ( 2.577 6.709 -6.004) 9.365 2.784 ( 0.706 -2.744 -6.359) 6.962 2.884 ( 0.482 2.736 -7.137) 7.659 3.588 ( 1.672 -3.222 -1.389) 3.886 3.601 ( 1.883 0.763 -2.373) 3.124 4.042 ( -2.448 -1.222 -1.488) 3.114 4.281 ( 2.755 4.903 3.802) 6.788 4.392 ( 0.292 1.675 2.475) 3.003 4.461 ( 0.438 -5.357 -1.896) 5.700 4.689 ( 0.146 1.514 -1.310) 2.007 4.771 ( -3.261 -3.717 6.575) 8.227 5.205 ( 4.535 3.109 0.917) 5.575 5.412 ( 0.133 -0.719 1.076) 1.301 5.963 ( -2.080 -7.004 -12.074) 14.112 6.321 ( 4.075 2.908 -1.317) 5.177 7.371 ( -2.888 8.122 10.266) 13.405 7.938 ( 0.599 -10.289 4.449) 11.226 8.398 ( 4.011 3.434 -6.604) 8.455 8.669 ( 5.722 -3.002 0.863) 6.519 9.159 ( 2.025 -9.631 6.411) 11.745 9.671 ( 10.197 -2.924 0.225) 10.610 10.060 ( -7.712 2.182 0.427) 8.026 10.425 ( -4.582 -0.752 0.164) 4.646 10.481 ( 1.219 2.381 2.300) 3.528 10.610 ( 0.411 -0.059 -2.756) 2.787 23.014 ( -0.548 0.369 0.258) 0.710 23.165 ( 0.723 -0.632 -0.686) 1.180 23.687 ( 1.678 0.147 1.734) 2.417 23.894 ( -0.072 -1.887 -0.923) 2.101 23.933 ( -5.994 1.420 -4.257) 7.488 24.190 ( 0.423 1.261 0.508) 1.424 24.365 ( -0.822 -2.263 6.522) 6.952 24.860 ( 6.307 -1.228 -1.063) 6.513 ======================= Grid point 28 (21/105) ======================= q-point: ( 0.53 -0.03 -0.08) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( -3.501 5.780 4.356) 8.039 1.577 ( 1.563 13.993 11.271) 18.035 2.000 ( -3.611 -7.452 -3.459) 8.974 2.537 ( 0.589 3.477 -1.522) 3.841 2.748 ( 2.782 -3.373 -2.753) 5.167 2.954 ( -0.382 1.919 -5.707) 6.033 3.620 ( 4.642 0.160 -1.400) 4.851 3.721 ( 2.824 5.145 -1.740) 6.122 3.918 ( -1.992 -2.556 -6.027) 6.843 4.195 ( -7.013 -9.768 8.314) 14.619 4.372 ( -4.214 2.604 2.086) 5.375 4.524 ( 3.007 3.144 8.268) 9.343 4.581 ( 2.907 -2.299 -6.157) 7.186 4.921 ( 3.305 4.503 0.160) 5.588 5.275 ( 0.200 -0.573 0.108) 0.616 5.414 ( 1.395 -0.488 -1.546) 2.139 5.794 ( -2.049 -3.563 -5.073) 6.529 6.459 ( 3.079 1.843 -1.147) 3.767 7.437 ( -3.123 3.016 5.696) 7.162 7.782 ( 1.396 -4.584 1.495) 5.020 8.561 ( 2.173 4.381 -5.139) 7.095 8.757 ( 6.715 -1.902 4.744) 8.439 8.985 ( -0.633 -6.124 3.264) 6.968 9.825 ( 9.195 -3.120 -0.627) 9.730 9.962 ( -6.395 3.482 -1.024) 7.353 10.298 ( -4.984 -0.896 0.210) 5.069 10.536 ( -0.233 1.851 1.516) 2.404 10.606 ( 0.347 -1.086 -1.678) 2.029 23.010 ( -0.288 0.121 -0.396) 0.505 23.171 ( 0.491 -0.113 -0.003) 0.504 23.732 ( 0.637 0.708 -1.682) 1.932 23.839 ( -0.519 -1.264 -0.102) 1.370 23.901 ( -1.384 2.452 -2.052) 3.484 24.195 ( -1.729 -0.067 -0.383) 1.772 24.230 ( -2.038 -3.937 5.231) 6.857 24.998 ( 5.151 0.448 -0.049) 5.171 ======================= Grid point 29 (22/105) ======================= q-point: ( 0.29 -0.04 0.04) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 0.937 17.397 2.127) 17.552 1.276 ( 13.432 15.370 7.546) 21.762 2.104 ( -2.798 14.888 4.706) 15.863 2.412 ( -2.767 -1.063 -8.700) 9.192 2.959 ( -1.740 -3.462 -7.710) 8.629 3.049 ( -0.662 -2.249 -4.823) 5.363 3.618 ( -0.311 -2.195 2.238) 3.150 3.926 ( 5.768 4.761 -4.840) 8.909 3.930 ( -0.403 -5.197 -0.481) 5.235 4.124 ( -11.486 -8.820 5.619) 15.534 4.250 ( -0.035 3.265 -0.087) 3.266 4.379 ( 5.299 -1.876 3.809) 6.791 4.711 ( 2.019 8.804 4.606) 10.139 4.969 ( 1.879 2.179 -18.124) 18.351 5.194 ( -3.750 -1.478 2.431) 4.707 5.462 ( -0.403 1.888 -1.834) 2.663 6.016 ( -3.012 -10.915 2.871) 11.681 6.349 ( 4.004 -4.206 13.631) 14.817 7.196 ( -1.361 12.977 -4.752) 13.887 7.944 ( 1.975 -8.416 2.945) 9.133 8.640 ( -2.741 5.292 -5.692) 8.241 8.748 ( 4.742 -0.078 2.329) 5.284 9.104 ( 1.145 -13.483 5.749) 14.702 9.807 ( -4.666 3.566 -4.156) 7.195 10.061 ( 6.209 -3.468 1.472) 7.262 10.137 ( -3.354 1.533 4.277) 5.647 10.437 ( -0.471 3.057 2.914) 4.249 10.688 ( 0.238 -1.976 -1.770) 2.663 22.986 ( -0.377 0.639 0.520) 0.906 23.212 ( 0.340 -1.230 -0.916) 1.571 23.616 ( -1.058 0.082 5.843) 5.939 23.867 ( -0.685 0.910 -4.202) 4.354 24.044 ( 1.396 0.469 -5.461) 5.656 24.079 ( -0.816 0.253 4.317) 4.401 24.207 ( -0.233 -2.877 2.370) 3.735 25.070 ( 0.832 -0.769 0.233) 1.157 ======================= Grid point 30 (23/105) ======================= q-point: ( 0.29 -0.04 0.15) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 3.468 13.026 -0.245) 13.482 1.773 ( 9.663 6.409 2.359) 11.833 2.144 ( 2.018 -7.775 -9.449) 12.402 2.463 ( -4.986 9.944 -2.485) 11.398 2.797 ( -3.405 -6.632 -1.878) 7.687 2.917 ( -1.827 -5.652 3.473) 6.881 3.582 ( -1.291 -0.858 3.139) 3.501 3.747 ( -3.301 -7.908 8.824) 12.300 3.811 ( -3.632 0.128 -1.084) 3.793 4.207 ( 8.756 4.785 -7.958) 12.764 4.370 ( 0.633 4.050 1.253) 4.287 4.469 ( 7.503 -2.814 2.584) 8.420 4.852 ( -5.770 4.398 -9.665) 12.085 4.974 ( -5.195 -0.881 -5.767) 7.812 5.098 ( -0.802 4.275 1.954) 4.769 5.431 ( -2.446 -1.258 -0.931) 2.904 5.786 ( -0.202 -7.330 7.284) 10.336 6.325 ( 1.700 -3.808 11.200) 11.951 7.454 ( -0.860 13.457 -7.608) 15.482 7.836 ( 1.372 -5.009 0.294) 5.202 8.653 ( -2.034 -6.081 -2.903) 7.039 8.751 ( -4.514 3.594 -0.586) 5.800 8.941 ( 1.031 -1.329 2.629) 3.121 9.742 ( -8.011 2.243 0.427) 8.330 10.019 ( 3.123 -2.547 0.894) 4.128 10.249 ( 5.193 1.259 1.378) 5.518 10.506 ( 0.601 2.969 1.659) 3.454 10.638 ( -0.316 -2.533 -1.213) 2.826 22.992 ( 0.002 0.391 0.572) 0.693 23.189 ( -0.355 -0.937 -0.495) 1.117 23.603 ( -1.444 1.459 4.821) 5.240 23.894 ( 2.368 -0.393 -2.362) 3.368 23.977 ( -0.316 -3.915 -1.653) 4.261 24.135 ( 1.442 0.817 3.557) 3.924 24.248 ( 2.400 4.139 -4.177) 6.351 25.008 ( -4.593 -1.122 0.738) 4.785 ======================= Grid point 31 (24/105) ======================= q-point: (-0.71 -0.04 0.26) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 3.412 0.193 -4.729) 5.834 1.856 ( 4.641 -8.162 -4.411) 10.374 2.114 ( 4.610 -1.268 -5.172) 7.043 2.455 ( -5.454 -4.742 -0.166) 7.229 2.614 ( -4.442 3.204 2.332) 5.953 2.787 ( -0.242 -4.100 7.980) 8.975 3.528 ( 0.086 -1.517 2.029) 2.535 3.571 ( -2.971 -1.680 3.037) 4.569 3.942 ( 4.700 6.757 0.456) 8.243 4.343 ( -2.180 -0.057 -1.588) 2.698 4.432 ( 2.666 -2.239 1.517) 3.798 4.491 ( 2.691 -6.085 1.979) 6.942 4.730 ( -10.405 -0.435 -0.054) 10.415 4.888 ( 1.769 7.197 -18.233) 19.682 5.268 ( 0.061 0.932 1.067) 1.418 5.347 ( -2.663 4.635 0.993) 5.438 5.696 ( 2.201 -3.346 7.549) 8.545 6.255 ( -0.560 -4.301 9.121) 10.100 7.689 ( 1.398 5.299 -8.628) 10.222 7.814 ( 1.369 2.801 -1.756) 3.578 8.378 ( -3.554 -10.335 5.426) 12.202 8.673 ( -11.015 3.222 -3.634) 12.038 9.063 ( 0.885 8.956 -2.471) 9.332 9.588 ( -10.895 2.662 1.396) 11.302 10.110 ( 7.720 -0.713 -0.616) 7.778 10.369 ( 4.048 0.890 1.989) 4.597 10.562 ( 0.637 -0.182 0.104) 0.670 10.576 ( -0.597 -1.434 -0.251) 1.573 23.008 ( 0.752 0.440 0.404) 0.960 23.161 ( -0.799 -0.569 -0.084) 0.984 23.623 ( -0.174 2.182 3.353) 4.005 23.905 ( -1.515 -0.213 -3.461) 3.784 23.939 ( 5.174 -3.354 1.414) 6.326 24.195 ( 2.108 0.632 1.422) 2.620 24.397 ( 1.594 5.482 -4.759) 7.432 24.843 ( -7.759 -1.964 1.481) 8.140 ======================= Grid point 33 (25/105) ======================= q-point: (-0.71 -0.04 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 6.447 -6.573 -7.400) 11.813 1.873 ( 5.868 -2.777 -0.449) 6.507 2.131 ( -9.767 -7.932 3.951) 13.188 2.181 ( 4.501 -0.265 -2.749) 5.280 2.678 ( 1.783 1.362 4.304) 4.854 2.762 ( 2.369 0.536 5.118) 5.665 3.493 ( -2.160 2.090 2.301) 3.785 3.609 ( 3.484 2.111 -1.173) 4.239 4.091 ( 0.345 -0.290 -2.481) 2.522 4.250 ( -3.332 -2.423 2.641) 4.894 4.345 ( -2.881 -5.147 0.563) 5.925 4.423 ( -0.189 3.559 1.643) 3.924 4.651 ( -0.016 2.208 -2.430) 3.283 5.085 ( -5.478 -4.540 -1.168) 7.210 5.156 ( 5.133 6.954 -11.382) 14.292 5.479 ( -0.552 3.922 -3.902) 5.560 5.746 ( 3.905 1.382 10.344) 11.143 6.132 ( -1.854 -3.949 9.483) 10.439 7.669 ( 1.947 -6.403 -11.641) 13.428 8.032 ( 0.581 8.833 -3.380) 9.475 8.140 ( -3.082 -3.070 9.501) 10.449 8.510 ( -9.162 3.480 0.923) 9.844 9.245 ( -3.760 6.786 -6.252) 9.964 9.450 ( -7.263 6.271 2.620) 9.947 10.250 ( 5.645 -1.123 -3.116) 6.545 10.431 ( 1.041 -1.195 2.810) 3.226 10.499 ( -0.514 -1.904 0.784) 2.123 10.588 ( 0.920 -0.244 -0.600) 1.125 23.039 ( 1.133 0.427 -0.569) 1.338 23.134 ( -0.950 -0.146 0.717) 1.200 23.687 ( 1.692 2.476 0.285) 3.012 23.882 ( -3.437 1.998 -1.131) 4.134 23.989 ( 5.749 -2.474 2.041) 6.583 24.212 ( 1.861 -3.453 -0.591) 3.967 24.463 ( -4.291 -1.034 -5.666) 7.182 24.696 ( -3.648 4.583 3.916) 7.046 ======================= Grid point 34 (26/105) ======================= q-point: (-0.71 -0.04 0.49) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -1.453 -3.543 -2.387) 4.512 1.722 ( -11.769 -5.493 6.420) 14.488 1.969 ( 5.518 -1.555 -2.180) 6.133 2.384 ( 11.859 3.422 -0.703) 12.363 2.717 ( 1.628 0.328 -1.026) 1.952 2.887 ( 5.154 1.292 5.241) 7.463 3.525 ( -1.485 4.064 0.833) 4.406 3.741 ( 4.758 1.262 -1.023) 5.028 4.047 ( -5.802 0.910 -2.095) 6.236 4.074 ( 2.606 -8.042 1.525) 8.590 4.297 ( 0.692 1.922 3.859) 4.366 4.491 ( -3.225 0.947 1.246) 3.584 4.693 ( -0.380 1.533 -4.911) 5.159 4.964 ( -2.200 4.125 -4.634) 6.582 5.346 ( 2.091 1.355 -5.714) 6.234 5.468 ( -3.046 -0.012 -5.879) 6.622 5.821 ( 4.434 -2.859 2.544) 5.857 6.101 ( 1.461 1.971 18.103) 18.269 7.590 ( 1.362 -3.323 -10.271) 10.880 7.880 ( -10.025 -1.664 0.537) 10.176 8.361 ( 4.859 9.655 4.711) 11.791 8.490 ( 0.702 3.154 3.655) 4.878 9.123 ( -9.553 0.011 -3.651) 10.227 9.605 ( 0.167 10.667 -0.520) 10.681 10.215 ( -2.010 -5.385 -3.229) 6.593 10.372 ( 0.173 -4.687 0.311) 4.700 10.499 ( -0.001 1.058 3.698) 3.847 10.609 ( 1.820 -0.516 -1.429) 2.371 23.050 ( -0.250 -0.666 -1.548) 1.704 23.132 ( 0.343 0.894 1.456) 1.743 23.796 ( 1.488 3.273 -3.032) 4.703 23.817 ( -2.780 -0.765 1.227) 3.134 24.071 ( 3.110 0.808 2.564) 4.111 24.114 ( -0.826 -6.749 -2.877) 7.383 24.287 ( -3.007 -4.127 -1.332) 5.277 24.822 ( -0.328 8.156 2.621) 8.573 ======================= Grid point 36 (27/105) ======================= q-point: ( 0.29 -0.04 -0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( -16.510 3.029 7.190) 18.261 1.483 ( -11.232 -2.472 2.393) 11.747 2.104 ( 7.612 -0.060 -5.424) 9.347 2.605 ( -1.645 -2.211 -4.982) 5.693 2.801 ( 6.836 3.586 -1.319) 7.832 2.994 ( 4.431 -0.404 2.319) 5.018 3.583 ( -0.098 2.392 2.344) 3.351 3.823 ( 1.193 1.159 -4.617) 4.908 3.938 ( -0.037 -1.596 3.926) 4.238 4.083 ( 4.304 -0.883 -1.862) 4.772 4.325 ( 1.097 -5.234 3.581) 6.435 4.398 ( -1.269 -1.022 3.598) 3.950 4.734 ( -4.833 7.606 -4.650) 10.141 5.026 ( -3.066 1.926 -11.003) 11.583 5.259 ( -3.549 -2.242 -0.375) 4.215 5.462 ( 0.315 0.787 -2.690) 2.820 5.887 ( 9.206 -4.339 -2.102) 10.392 6.200 ( 1.605 3.988 20.856) 21.294 7.492 ( -10.866 -1.021 -7.487) 13.235 7.757 ( 3.059 1.505 0.783) 3.498 8.587 ( -0.377 7.992 3.406) 8.696 8.692 ( 8.600 2.979 0.208) 9.104 8.939 ( -3.537 -2.008 0.832) 4.152 9.831 ( 1.263 9.032 0.035) 9.120 10.021 ( -3.285 -6.535 -4.447) 8.560 10.254 ( -0.691 -5.438 3.909) 6.732 10.497 ( -1.677 0.039 1.610) 2.325 10.642 ( 1.936 -0.002 -1.378) 2.376 23.017 ( -0.885 -0.911 -0.265) 1.298 23.171 ( 1.146 1.015 -0.007) 1.530 23.689 ( -3.728 -1.895 2.663) 4.957 23.941 ( 3.640 2.088 -5.518) 6.933 23.955 ( -1.629 -3.633 -3.356) 5.207 24.125 ( 1.511 -1.789 4.255) 4.856 24.188 ( -1.001 -0.889 0.917) 1.623 24.977 ( 0.633 5.923 1.625) 6.174 ======================= Grid point 38 (28/105) ======================= q-point: ( 0.29 -0.04 -0.18) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -17.575 6.413 1.378) 18.759 1.151 ( -21.572 1.798 7.767) 22.998 1.691 ( -18.296 13.235 12.625) 25.871 2.479 ( 3.511 -0.064 -7.567) 8.342 2.946 ( 0.271 -0.395 -11.008) 11.018 3.052 ( -0.770 -0.424 -10.917) 10.952 3.651 ( 1.831 -1.353 -0.041) 2.277 3.781 ( -1.591 -4.975 8.658) 10.111 4.075 ( -0.650 0.453 -7.345) 7.387 4.156 ( 7.709 -0.673 3.143) 8.352 4.271 ( 2.145 5.888 -4.160) 7.522 4.522 ( -3.742 1.029 3.481) 5.213 4.593 ( 0.705 1.856 4.714) 5.115 4.947 ( -5.659 0.659 -14.324) 15.415 5.188 ( 5.881 -3.114 0.477) 6.671 5.356 ( -5.966 0.303 -0.602) 6.004 6.197 ( 11.875 -3.625 8.288) 14.928 6.455 ( 1.236 -2.248 -1.134) 2.805 6.980 ( -4.794 0.673 6.530) 8.129 8.111 ( 7.367 -3.234 5.648) 9.830 8.486 ( -2.275 -2.027 -2.605) 4.009 8.792 ( -1.242 -0.409 -1.743) 2.179 9.362 ( 11.355 -3.915 4.849) 12.952 9.695 ( -1.832 0.963 -3.713) 4.251 10.023 ( -3.226 -2.289 1.098) 4.105 10.250 ( -0.276 6.638 1.435) 6.797 10.387 ( 1.161 -1.681 8.453) 8.696 10.715 ( 1.071 -0.987 -2.587) 2.969 22.976 ( -0.398 0.341 0.718) 0.890 23.231 ( 1.051 -0.800 -1.143) 1.746 23.621 ( 2.734 -1.975 7.926) 8.614 23.878 ( -0.971 2.224 -3.455) 4.222 24.023 ( -4.908 2.800 -5.549) 7.919 24.095 ( 1.604 1.833 4.376) 5.008 24.278 ( 4.979 -1.706 2.533) 5.841 25.029 ( 0.079 -4.592 -0.115) 4.594 ======================= Grid point 39 (29/105) ======================= q-point: ( 0.29 -0.04 -0.07) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -1.710 13.011 12.096) 17.847 0.884 ( -9.928 13.489 7.540) 18.368 1.825 ( -9.925 21.998 8.670) 25.644 2.497 ( -0.232 -1.994 -7.595) 7.856 3.003 ( 0.767 2.666 -10.119) 10.492 3.027 ( 0.141 -0.199 -11.738) 11.741 3.661 ( 1.780 -1.786 -0.366) 2.548 3.745 ( 3.056 0.732 5.763) 6.564 4.016 ( -0.477 -2.980 -3.798) 4.851 4.279 ( 1.992 0.177 -2.553) 3.244 4.344 ( 0.130 -4.077 4.208) 5.861 4.458 ( -4.223 4.413 6.330) 8.796 4.649 ( -9.308 -5.818 -0.362) 10.983 4.795 ( 4.959 5.569 -16.080) 17.725 5.246 ( 2.464 -1.822 0.822) 3.172 5.369 ( -0.463 6.246 -0.690) 6.301 6.293 ( 0.387 -8.749 0.967) 8.811 6.330 ( 5.590 -5.726 7.208) 10.770 7.010 ( -0.914 6.442 6.382) 9.114 8.082 ( 3.410 -9.215 5.336) 11.181 8.528 ( 4.547 2.773 -3.075) 6.150 8.719 ( -2.408 -0.789 1.003) 2.725 9.334 ( 3.653 -11.871 3.897) 13.017 9.785 ( -0.853 5.895 -4.317) 7.356 9.951 ( 1.816 -0.710 0.270) 1.969 10.262 ( -5.667 0.842 3.832) 6.893 10.402 ( 1.519 -0.506 7.209) 7.384 10.707 ( 0.875 -1.249 -2.728) 3.125 22.980 ( -0.389 0.725 0.606) 1.022 23.227 ( 0.830 -1.359 -1.120) 1.947 23.629 ( 1.596 -1.708 7.096) 7.471 23.882 ( -2.247 1.359 -4.276) 5.018 23.985 ( -2.073 2.361 -5.627) 6.445 24.139 ( -1.860 0.332 4.307) 4.703 24.291 ( 1.281 -4.389 3.753) 5.915 25.010 ( 4.792 -0.960 0.122) 4.889 ======================= Grid point 40 (30/105) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( -0.020 17.083 -0.000) 17.083 0.409 ( 23.798 19.450 0.000) 30.735 0.768 ( -12.228 36.039 -0.000) 38.057 2.595 ( -0.560 -0.619 0.000) 0.835 3.188 ( -1.184 -0.853 -0.000) 1.459 3.203 ( 1.128 0.361 0.000) 1.185 3.541 ( -0.265 6.180 -0.000) 6.186 3.735 ( 0.011 -2.012 0.000) 2.012 4.051 ( -1.520 3.160 -0.000) 3.507 4.347 ( -1.779 -4.751 0.000) 5.074 4.374 ( 2.599 -4.519 0.000) 5.213 4.400 ( 2.289 -0.299 0.000) 2.308 4.550 ( -4.408 -3.598 -0.000) 5.690 5.022 ( 0.320 5.601 -0.000) 5.610 5.326 ( -0.277 -3.236 0.000) 3.248 5.575 ( 2.693 -0.356 0.000) 2.716 5.998 ( -0.713 -6.104 0.000) 6.146 6.516 ( 1.406 -3.864 0.000) 4.112 6.691 ( -0.863 11.104 -0.000) 11.138 8.228 ( 0.173 -6.055 0.000) 6.058 8.537 ( -3.792 1.512 -0.000) 4.082 8.701 ( 5.022 1.180 0.000) 5.159 9.591 ( 0.294 -10.249 0.000) 10.253 9.958 ( -5.552 -2.239 -0.000) 5.987 9.974 ( -0.519 1.135 -0.000) 1.248 10.024 ( 7.103 1.212 0.000) 7.206 10.147 ( -1.850 6.867 -0.000) 7.112 10.777 ( 0.200 -0.938 0.000) 0.959 22.956 ( -0.022 0.382 -0.000) 0.383 23.276 ( 0.022 -0.911 0.000) 0.911 23.545 ( -0.118 -0.878 0.000) 0.886 23.917 ( -0.319 0.623 -0.000) 0.700 23.955 ( 0.437 3.877 -0.000) 3.902 24.014 ( -0.733 -1.008 0.000) 1.246 24.364 ( -0.050 -3.088 0.000) 3.089 25.094 ( 0.377 -0.379 0.000) 0.535 ======================= Grid point 41 (31/105) ======================= q-point: ( 0.06 -0.06 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 8.447 16.445 -0.000) 18.488 1.050 ( -3.114 26.612 -0.000) 26.794 1.530 ( 18.532 20.881 -0.000) 27.918 2.564 ( 0.491 -1.733 0.000) 1.801 3.094 ( -3.016 -4.066 0.000) 5.062 3.188 ( -2.103 -3.631 0.000) 4.196 3.626 ( -3.364 6.961 -0.000) 7.731 3.667 ( -0.893 -3.200 0.000) 3.323 4.073 ( 2.339 -6.034 0.000) 6.472 4.199 ( -2.361 -1.133 -0.000) 2.619 4.366 ( 0.995 -1.749 0.000) 2.012 4.467 ( 1.770 1.498 0.000) 2.319 4.520 ( 7.336 -0.704 0.000) 7.370 5.184 ( -2.998 -6.496 0.000) 7.155 5.234 ( 5.850 6.769 -0.000) 8.946 5.501 ( -8.299 1.963 -0.000) 8.528 5.756 ( -5.884 -8.967 0.000) 10.725 6.483 ( 2.652 -4.902 0.000) 5.573 6.959 ( 1.506 12.942 -0.000) 13.029 8.049 ( -3.260 -6.377 0.000) 7.162 8.504 ( -2.379 2.299 -0.000) 3.308 8.821 ( 1.101 2.681 -0.000) 2.898 9.305 ( -3.893 -12.414 0.000) 13.010 9.773 ( -6.247 -3.084 -0.000) 6.967 10.026 ( 3.350 0.381 0.000) 3.372 10.195 ( 4.160 1.590 0.000) 4.454 10.273 ( 1.944 6.039 -0.000) 6.344 10.743 ( -0.892 -1.452 0.000) 1.705 22.969 ( 0.407 0.453 -0.000) 0.609 23.243 ( -0.913 -1.194 0.000) 1.503 23.521 ( -0.176 -0.516 0.000) 0.546 23.944 ( 1.073 1.531 -0.000) 1.870 24.018 ( 3.885 -2.255 0.000) 4.492 24.098 ( 2.831 5.452 -0.000) 6.143 24.249 ( -2.399 -5.024 0.000) 5.567 25.022 ( -5.499 -0.431 -0.000) 5.516 ======================= Grid point 42 (32/105) ======================= q-point: ( 0.06 -0.06 0.28) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 8.984 13.688 -0.000) 16.373 1.541 ( -1.686 25.434 -0.000) 25.490 2.119 ( 7.887 6.098 0.000) 9.970 2.551 ( 2.952 -2.898 0.000) 4.137 2.884 ( -5.155 -8.161 0.000) 9.653 2.955 ( -6.172 -7.717 0.000) 9.881 3.589 ( -0.664 -2.157 0.000) 2.257 3.676 ( 0.021 -0.117 0.000) 0.119 3.927 ( 4.466 -9.922 0.000) 10.881 4.245 ( -0.174 6.150 -0.000) 6.153 4.329 ( -5.271 3.294 -0.000) 6.216 4.498 ( -3.638 2.206 -0.000) 4.255 4.764 ( 8.226 5.208 0.000) 9.736 4.982 ( 0.414 -8.710 0.000) 8.720 5.381 ( -5.245 1.203 -0.000) 5.381 5.425 ( -5.770 -10.047 0.000) 11.586 5.491 ( 5.240 5.143 0.000) 7.342 6.398 ( -1.094 -4.889 0.000) 5.010 7.265 ( 3.248 11.526 -0.000) 11.974 7.890 ( -2.125 -2.258 0.000) 3.100 8.504 ( -5.685 4.201 -0.000) 7.069 8.869 ( 0.058 2.011 -0.000) 2.012 8.930 ( -6.217 -13.291 0.000) 14.673 9.574 ( -6.482 -3.201 -0.000) 7.230 10.119 ( 5.320 -0.018 0.000) 5.320 10.301 ( 2.312 2.919 -0.000) 3.723 10.430 ( 2.822 3.315 -0.000) 4.354 10.690 ( -0.875 -1.742 0.000) 1.950 22.991 ( 1.038 0.235 0.000) 1.064 23.195 ( -1.465 -0.923 -0.000) 1.731 23.529 ( 1.459 0.065 0.000) 1.460 24.033 ( 2.553 3.425 -0.000) 4.272 24.065 ( 2.506 -2.931 0.000) 3.856 24.080 ( -0.236 -4.913 0.000) 4.919 24.264 ( 2.182 4.819 -0.000) 5.290 24.870 ( -7.901 -0.523 -0.000) 7.918 ======================= Grid point 43 (33/105) ======================= q-point: ( 0.06 -0.06 0.39) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 6.216 8.235 -0.000) 10.317 2.002 ( 2.349 15.512 -0.000) 15.689 2.135 ( -4.786 -1.617 -0.000) 5.052 2.538 ( 3.634 -5.331 0.000) 6.452 2.547 ( -6.883 -11.195 0.000) 13.141 2.722 ( -4.051 -3.356 -0.000) 5.261 3.570 ( 0.704 0.667 0.000) 0.969 3.618 ( 2.264 -6.610 0.000) 6.987 3.955 ( 6.037 0.881 0.000) 6.101 4.295 ( -5.044 3.780 -0.000) 6.303 4.332 ( -2.700 1.181 -0.000) 2.947 4.395 ( -8.555 2.586 -0.000) 8.937 4.873 ( 6.828 -9.972 0.000) 12.086 5.011 ( 0.650 9.091 -0.000) 9.114 5.184 ( -2.145 -2.328 0.000) 3.165 5.290 ( -2.439 -2.954 0.000) 3.831 5.686 ( 6.956 2.097 0.000) 7.265 6.237 ( -4.644 -4.725 0.000) 6.625 7.578 ( 5.317 10.123 -0.000) 11.435 7.893 ( 2.812 1.446 0.000) 3.162 8.378 ( -12.710 2.470 -0.000) 12.948 8.508 ( -7.130 -13.326 0.000) 15.114 8.971 ( 2.995 5.034 -0.000) 5.858 9.372 ( -6.904 -2.755 -0.000) 7.433 10.250 ( 5.936 1.087 0.000) 6.035 10.403 ( 2.228 1.343 0.000) 2.602 10.521 ( 0.702 2.452 -0.000) 2.551 10.632 ( -0.726 -2.431 0.000) 2.537 23.023 ( 1.705 0.132 0.000) 1.710 23.148 ( -1.670 -0.462 -0.000) 1.733 23.587 ( 3.222 0.827 0.000) 3.326 23.906 ( -4.630 -2.653 -0.000) 5.336 24.137 ( 7.165 -4.256 0.000) 8.334 24.189 ( 3.775 4.944 -0.000) 6.221 24.368 ( -0.298 3.042 -0.000) 3.056 24.679 ( -8.735 -0.953 -0.000) 8.786 ======================= Grid point 44 (34/105) ======================= q-point: ( 0.06 -0.06 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( -2.829 -6.255 0.000) 6.865 1.928 ( 4.625 2.523 0.000) 5.269 2.151 ( -5.959 -13.404 0.000) 14.669 2.337 ( 3.364 6.084 -0.000) 6.952 2.557 ( 2.561 3.837 -0.000) 4.614 2.670 ( -1.941 4.005 -0.000) 4.450 3.529 ( 2.535 -5.701 0.000) 6.239 3.651 ( 2.003 4.011 -0.000) 4.483 4.118 ( 4.071 1.565 0.000) 4.361 4.193 ( -2.605 -4.521 0.000) 5.218 4.275 ( -8.140 0.658 -0.000) 8.166 4.296 ( -1.201 4.080 -0.000) 4.253 4.829 ( 6.813 -7.769 0.000) 10.333 5.088 ( -4.785 -1.336 -0.000) 4.968 5.238 ( -1.894 7.620 -0.000) 7.852 5.240 ( 1.310 5.290 -0.000) 5.450 5.889 ( 9.894 0.420 0.000) 9.903 6.015 ( -6.876 -4.776 -0.000) 8.371 7.903 ( 7.040 8.411 -0.000) 10.968 7.924 ( -4.612 -3.778 -0.000) 5.961 8.109 ( -5.575 -11.491 0.000) 12.772 8.251 ( -1.787 7.484 -0.000) 7.694 9.175 ( -7.105 -2.027 -0.000) 7.389 9.176 ( 3.096 7.943 -0.000) 8.525 10.387 ( 3.798 1.494 0.000) 4.081 10.407 ( -1.267 -1.813 0.000) 2.212 10.549 ( -1.106 -3.675 0.000) 3.838 10.591 ( 1.049 2.387 -0.000) 2.608 23.068 ( 2.009 0.371 0.000) 2.043 23.104 ( -1.870 -0.266 -0.000) 1.889 23.699 ( 4.579 2.131 0.000) 5.051 23.776 ( -5.102 -0.189 -0.000) 5.105 24.171 ( 5.366 -5.482 0.000) 7.671 24.353 ( 3.520 -2.464 0.000) 4.297 24.406 ( -1.809 8.579 -0.000) 8.768 24.480 ( -7.012 -1.981 -0.000) 7.287 ======================= Grid point 46 (35/105) ======================= q-point: ( 0.06 -0.06 -0.39) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -7.332 -18.635 0.000) 20.025 1.691 ( -7.298 -6.987 -0.000) 10.103 2.132 ( 5.231 2.666 0.000) 5.872 2.542 ( 9.933 3.646 0.000) 10.581 2.739 ( -3.229 5.042 -0.000) 5.987 2.766 ( 3.051 8.230 -0.000) 8.777 3.512 ( 2.921 -1.385 0.000) 3.233 3.777 ( -0.670 4.971 -0.000) 5.016 4.069 ( 1.895 -6.589 0.000) 6.857 4.146 ( 2.609 -3.489 0.000) 4.357 4.176 ( -4.994 5.881 -0.000) 7.715 4.390 ( -0.437 2.708 -0.000) 2.743 4.814 ( 4.472 -5.557 0.000) 7.133 4.993 ( 0.714 -0.055 0.000) 0.716 5.332 ( -1.701 1.795 -0.000) 2.473 5.399 ( -3.477 12.260 -0.000) 12.743 5.771 ( -6.994 -4.378 -0.000) 8.251 6.100 ( 11.068 -1.520 0.000) 11.172 7.634 ( -12.406 -3.411 -0.000) 12.866 7.843 ( -0.789 -6.508 0.000) 6.556 8.198 ( 6.617 5.755 0.000) 8.769 8.532 ( 10.333 7.120 0.000) 12.548 9.000 ( -6.180 -1.422 -0.000) 6.342 9.412 ( 2.156 9.191 -0.000) 9.441 10.306 ( -3.185 -2.778 -0.000) 4.226 10.385 ( -2.389 -4.034 0.000) 4.688 10.493 ( 0.836 -0.747 0.000) 1.121 10.649 ( 1.092 1.020 0.000) 1.494 23.058 ( -1.885 -0.436 -0.000) 1.935 23.121 ( 1.934 0.809 0.000) 2.097 23.677 ( -5.221 0.768 -0.000) 5.277 23.863 ( 5.493 3.408 0.000) 6.465 24.119 ( 0.114 -4.628 0.000) 4.629 24.281 ( -1.683 -3.572 0.000) 3.948 24.325 ( -2.344 -3.618 0.000) 4.311 24.608 ( 2.653 7.627 -0.000) 8.075 ======================= Grid point 47 (36/105) ======================= q-point: ( 0.06 -0.06 -0.28) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -9.596 -18.056 0.000) 20.447 1.307 ( -12.973 -9.161 -0.000) 15.881 2.197 ( -4.151 -1.778 -0.000) 4.516 2.662 ( -6.141 -1.396 -0.000) 6.297 2.887 ( 10.837 6.372 0.000) 12.571 2.989 ( 3.507 6.177 -0.000) 7.103 3.577 ( 3.196 1.017 0.000) 3.354 3.754 ( -6.760 1.299 -0.000) 6.884 4.070 ( 8.571 -4.301 0.000) 9.590 4.128 ( 1.938 -2.130 0.000) 2.880 4.306 ( -5.339 13.396 -0.000) 14.421 4.375 ( 1.313 -2.662 0.000) 2.968 4.763 ( 4.575 -8.751 0.000) 9.874 5.102 ( 2.284 4.847 -0.000) 5.358 5.247 ( -4.274 -0.974 -0.000) 4.384 5.543 ( -6.753 -4.120 -0.000) 7.911 5.608 ( 0.372 10.864 -0.000) 10.870 6.275 ( 10.600 -3.343 0.000) 11.114 7.307 ( -13.238 -2.248 -0.000) 13.428 7.829 ( 5.259 0.279 0.000) 5.266 8.408 ( 3.421 4.516 -0.000) 5.666 8.858 ( -3.817 -2.492 -0.000) 4.559 8.917 ( 13.109 5.664 0.000) 14.280 9.641 ( 1.132 9.357 -0.000) 9.425 10.178 ( -3.004 -3.073 0.000) 4.297 10.228 ( -1.622 -6.002 0.000) 6.218 10.456 ( -2.770 -1.348 -0.000) 3.080 10.689 ( 1.385 0.601 0.000) 1.510 23.011 ( -1.473 -0.623 -0.000) 1.599 23.181 ( 1.796 1.157 0.000) 2.136 23.591 ( -3.766 0.199 -0.000) 3.771 24.022 ( -2.101 -2.061 -0.000) 2.943 24.055 ( 5.428 3.421 0.000) 6.416 24.167 ( -0.799 -4.043 0.000) 4.121 24.204 ( -1.727 -4.464 0.000) 4.787 24.818 ( 2.596 7.152 -0.000) 7.609 ======================= Grid point 48 (37/105) ======================= q-point: ( 0.06 -0.06 -0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( -13.632 -5.476 -0.000) 14.691 0.807 ( -16.283 -8.398 -0.000) 18.321 1.721 ( -25.931 -12.075 -0.000) 28.605 2.588 ( 0.491 -0.513 0.000) 0.710 3.131 ( 1.812 3.893 -0.000) 4.294 3.165 ( 4.663 1.082 0.000) 4.787 3.637 ( -7.801 3.013 -0.000) 8.363 3.668 ( 3.162 0.888 0.000) 3.285 4.158 ( 4.337 -2.759 0.000) 5.141 4.197 ( 3.455 4.255 -0.000) 5.481 4.327 ( -5.797 0.978 -0.000) 5.879 4.372 ( 3.353 -2.772 0.000) 4.351 4.654 ( 4.734 -10.536 0.000) 11.551 5.180 ( -4.429 -1.889 -0.000) 4.815 5.234 ( 2.851 2.618 0.000) 3.871 5.414 ( -1.620 6.226 -0.000) 6.433 5.836 ( 3.806 5.980 -0.000) 7.089 6.406 ( 8.407 -2.900 0.000) 8.893 6.987 ( -13.525 -1.741 -0.000) 13.637 8.024 ( 8.087 3.387 0.000) 8.768 8.545 ( -1.375 6.658 -0.000) 6.799 8.724 ( -0.645 -5.751 0.000) 5.787 9.291 ( 12.802 3.970 0.000) 13.404 9.845 ( 0.303 8.765 -0.000) 8.770 10.058 ( -2.195 -3.178 0.000) 3.862 10.085 ( 0.508 -6.673 0.000) 6.692 10.327 ( -5.857 -2.047 -0.000) 6.204 10.736 ( 1.617 0.806 0.000) 1.807 22.974 ( -0.868 -0.474 -0.000) 0.989 23.239 ( 1.521 0.957 0.000) 1.797 23.542 ( -0.997 0.007 -0.000) 0.997 23.953 ( -1.701 -0.767 -0.000) 1.866 24.058 ( 0.254 -3.886 0.000) 3.894 24.067 ( -3.636 -2.933 -0.000) 4.672 24.250 ( 5.213 2.294 0.000) 5.695 24.999 ( 1.508 5.726 -0.000) 5.921 ======================= Grid point 50 (38/105) ======================= q-point: (-0.18 -0.07 0.07) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 6.304 -8.453 -13.690) 17.281 0.599 ( -13.335 -14.713 -13.571) 24.051 1.083 ( 4.460 -25.395 -22.543) 34.249 2.546 ( 0.127 2.030 4.432) 4.877 2.932 ( 1.281 -2.283 17.596) 17.790 2.967 ( -0.868 -4.296 17.580) 18.118 3.711 ( 1.175 0.968 -2.984) 3.350 3.751 ( -2.165 -3.358 -11.831) 12.487 4.017 ( 0.440 -5.035 2.964) 5.859 4.277 ( 0.075 3.119 2.908) 4.265 4.322 ( 4.355 2.412 3.816) 6.273 4.418 ( -2.504 -2.583 2.174) 4.203 4.639 ( 0.722 4.432 -6.673) 8.043 4.770 ( -2.649 -6.234 6.506) 9.392 5.146 ( 0.373 -11.352 -0.767) 11.384 5.321 ( 0.333 2.752 0.411) 2.803 6.400 ( -0.019 4.304 9.307) 10.254 6.484 ( -0.077 -2.605 8.595) 8.982 7.291 ( 0.149 33.724 -29.981) 45.124 8.320 ( -0.325 8.873 -9.373) 12.911 8.496 ( 2.157 -1.407 3.803) 4.593 8.731 ( -2.826 -1.015 -2.716) 4.049 9.411 ( 0.173 -21.100 10.888) 23.744 9.637 ( 0.524 8.871 -3.597) 9.587 10.035 ( -1.196 -0.914 -1.936) 2.453 10.097 ( 0.906 -4.668 -1.584) 5.013 10.615 ( 0.327 15.889 -11.612) 19.682 10.744 ( -0.378 0.828 2.874) 3.014 22.966 ( 0.021 -0.232 -1.010) 1.036 23.261 ( -0.026 0.855 1.417) 1.655 23.796 ( 0.084 9.051 -8.929) 12.714 23.840 ( -0.421 0.002 3.425) 3.451 23.906 ( -0.353 0.185 0.086) 0.407 24.108 ( 0.936 0.749 -5.878) 5.999 24.389 ( 0.178 3.121 -2.308) 3.886 25.043 ( -0.262 -3.761 3.603) 5.214 ======================= Grid point 53 (39/105) ======================= q-point: (-0.18 -0.07 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 11.196 14.177 -6.916) 19.343 1.362 ( 11.064 10.311 -5.275) 16.017 2.184 ( 0.864 0.751 1.218) 1.672 2.550 ( 5.634 0.623 7.937) 9.753 2.876 ( -8.020 -5.167 2.158) 9.782 2.983 ( -0.170 -3.813 1.804) 4.222 3.581 ( -2.684 -1.432 -0.399) 3.069 3.709 ( 2.698 -1.824 4.911) 5.893 4.041 ( -2.429 5.008 -1.526) 5.771 4.213 ( -1.787 -0.799 -2.125) 2.889 4.290 ( 2.146 -6.090 -2.944) 7.097 4.446 ( -3.023 -0.499 -4.047) 5.076 4.742 ( -4.476 8.185 1.725) 9.487 4.873 ( 5.014 -2.093 15.315) 16.250 5.187 ( 3.470 -2.379 -0.255) 4.215 5.415 ( 0.680 -2.507 1.500) 3.000 6.085 ( 0.120 -5.911 -19.657) 20.527 6.193 ( -9.457 3.062 5.916) 11.568 7.278 ( 12.194 3.386 0.930) 12.689 7.860 ( -6.812 -0.253 -2.724) 7.341 8.435 ( -1.438 -5.431 -1.694) 5.868 8.740 ( -1.691 -1.220 6.402) 6.733 9.025 ( -8.319 -2.395 -6.103) 10.592 9.654 ( -1.717 -9.598 -1.045) 9.806 10.091 ( 3.108 6.317 3.345) 7.794 10.349 ( 0.340 3.522 -6.114) 7.064 10.457 ( 2.820 0.706 -0.193) 2.913 10.666 ( -1.110 -0.544 2.054) 2.398 23.011 ( 1.204 0.590 -0.037) 1.341 23.177 ( -1.475 -0.997 0.372) 1.819 23.625 ( 2.708 -0.738 -2.908) 4.041 23.953 ( -0.532 0.057 3.775) 3.812 24.038 ( -1.042 4.033 4.190) 5.909 24.176 ( 0.363 0.461 -0.353) 0.685 24.239 ( 0.303 2.334 -4.723) 5.277 24.848 ( -2.385 -6.773 -1.838) 7.412 ======================= Grid point 54 (40/105) ======================= q-point: (-0.18 -0.07 0.51) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 8.462 10.877 -1.388) 13.851 1.759 ( 5.800 12.689 -5.711) 15.076 2.091 ( -5.354 -1.919 2.733) 6.310 2.559 ( -8.743 -4.238 0.693) 9.741 2.608 ( 2.519 -4.925 5.504) 7.804 2.848 ( -1.608 -7.516 -2.368) 8.042 3.521 ( -2.489 1.264 -0.747) 2.890 3.714 ( 1.226 -3.314 4.854) 6.004 4.082 ( -2.115 4.495 -0.334) 4.979 4.179 ( 2.529 -4.682 -1.376) 5.497 4.215 ( -0.215 2.536 -5.359) 5.933 4.427 ( -1.272 -2.924 -3.234) 4.542 4.792 ( -4.958 6.454 1.649) 8.304 4.885 ( 2.747 1.561 9.141) 9.672 5.267 ( 8.271 -6.929 4.606) 11.732 5.334 ( -1.750 -2.985 0.466) 3.491 6.021 ( 2.826 -3.345 -11.494) 12.300 6.049 ( -9.496 2.225 1.193) 9.825 7.612 ( 10.293 5.208 1.247) 11.603 7.845 ( -0.250 6.621 -0.133) 6.627 8.238 ( -4.426 -7.640 -3.347) 9.443 8.505 ( -8.053 -7.224 2.556) 11.116 9.007 ( 3.715 1.759 -0.821) 4.191 9.411 ( -2.277 -9.281 0.154) 9.558 10.272 ( 2.877 4.784 1.672) 5.828 10.443 ( 2.189 2.261 -3.764) 4.907 10.487 ( -0.955 0.493 0.471) 1.174 10.633 ( -0.911 -0.827 1.380) 1.848 23.051 ( 1.287 0.697 0.500) 1.547 23.127 ( -1.316 -0.951 -0.442) 1.683 23.685 ( 4.272 -0.904 -0.532) 4.399 23.841 ( -4.468 -2.444 1.595) 5.337 24.151 ( -0.117 4.187 -2.614) 4.937 24.238 ( 1.194 5.415 4.355) 7.051 24.312 ( 1.903 1.152 -0.382) 2.257 24.648 ( -2.229 -7.495 -2.618) 8.246 ======================= Grid point 55 (41/105) ======================= q-point: ( 0.82 -0.07 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( -2.383 3.847 2.453) 5.147 1.954 ( -0.090 -1.092 -1.084) 1.541 2.166 ( 4.787 12.302 -1.273) 13.262 2.324 ( -4.524 -3.591 1.174) 5.894 2.555 ( -1.884 -5.097 0.063) 5.434 2.687 ( 4.031 -4.123 -1.285) 5.907 3.539 ( -1.684 4.573 -0.931) 4.961 3.630 ( -1.720 -2.919 1.505) 3.707 4.122 ( -3.937 0.810 -0.242) 4.027 4.221 ( 3.050 2.216 -1.939) 4.239 4.261 ( 1.981 -2.516 0.610) 3.261 4.323 ( 5.970 -3.050 -1.790) 6.939 4.822 ( -7.089 8.854 0.273) 11.346 5.071 ( 5.020 2.213 1.655) 5.730 5.132 ( -4.496 -4.352 5.948) 8.633 5.253 ( 4.397 -8.714 0.920) 9.804 5.907 ( -7.847 2.282 -2.601) 8.577 6.090 ( 6.415 0.257 -4.364) 7.763 7.841 ( -4.265 3.412 3.546) 6.513 7.971 ( -2.964 -4.556 -2.337) 5.916 8.109 ( 8.155 8.410 0.271) 11.718 8.254 ( 2.789 -7.977 -0.490) 8.464 9.128 ( -0.207 -0.501 2.183) 2.250 9.218 ( 3.834 -4.454 -1.623) 6.097 10.369 ( -2.970 1.610 0.818) 3.476 10.436 ( 0.570 -1.133 -1.548) 2.001 10.546 ( 0.694 3.235 0.203) 3.315 10.587 ( -0.734 -1.898 0.349) 2.065 23.067 ( -1.696 0.130 0.059) 1.702 23.107 ( 1.587 -0.192 -0.194) 1.610 23.701 ( -3.570 -1.417 -0.139) 3.844 23.772 ( 4.207 -0.295 0.282) 4.226 24.185 ( -4.816 4.880 -1.383) 6.994 24.341 ( -2.346 1.532 1.390) 3.128 24.369 ( 0.819 -2.493 2.109) 3.366 24.514 ( 6.073 -2.668 -2.017) 6.933 ======================= Grid point 58 (42/105) ======================= q-point: (-0.18 -0.07 -0.26) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( -6.463 -8.118 0.721) 10.401 2.027 ( -2.564 -8.138 -0.909) 8.581 2.122 ( 4.119 -2.796 0.476) 5.001 2.375 ( -3.157 4.435 9.203) 10.692 2.593 ( 4.881 8.897 -1.916) 10.327 2.806 ( 4.932 3.371 -4.673) 7.585 3.568 ( -0.481 -0.191 0.368) 0.635 3.621 ( -0.119 4.382 -0.022) 4.383 3.955 ( -6.441 -1.023 -0.833) 6.575 4.277 ( 3.137 -0.971 0.701) 3.358 4.372 ( 4.998 -5.662 -1.654) 7.732 4.435 ( 7.630 1.989 -3.417) 8.593 4.861 ( -5.866 -4.567 13.874) 15.740 4.877 ( -7.225 10.726 -0.166) 12.934 5.094 ( 3.724 -9.049 0.464) 9.796 5.307 ( 2.280 3.690 -1.302) 4.529 5.856 ( -3.759 4.782 -8.550) 10.493 6.246 ( 6.268 0.983 -1.009) 6.425 7.554 ( -7.217 -9.509 1.445) 12.025 7.910 ( -3.162 0.298 -1.307) 3.435 8.347 ( 11.856 -1.904 2.832) 12.337 8.491 ( 7.390 10.125 1.578) 12.634 8.991 ( -2.561 -2.607 -1.887) 4.113 9.380 ( 7.464 2.465 -0.599) 7.883 10.256 ( -5.628 -1.173 -0.529) 5.773 10.413 ( -2.387 -1.003 -0.827) 2.718 10.535 ( -0.220 -2.261 -1.169) 2.555 10.616 ( 0.591 2.212 1.426) 2.697 23.027 ( -1.581 -0.222 -0.389) 1.643 23.146 ( 1.563 0.460 0.236) 1.646 23.613 ( -2.294 -0.794 -2.369) 3.392 23.880 ( 3.722 2.280 2.116) 4.851 24.155 ( -7.369 3.452 -1.673) 8.308 24.213 ( -2.916 -2.986 -1.536) 4.447 24.311 ( 0.023 -3.862 4.104) 5.636 24.698 ( 8.559 1.366 -0.995) 8.724 ======================= Grid point 59 (43/105) ======================= q-point: (-0.18 -0.07 -0.15) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( -8.392 -14.982 0.449) 17.178 1.621 ( -0.392 -21.663 -6.023) 22.488 2.146 ( -4.529 -4.100 -1.826) 6.376 2.415 ( -2.500 4.965 10.677) 12.037 2.854 ( 2.989 6.036 3.151) 7.436 2.961 ( 3.292 3.406 0.039) 4.737 3.591 ( 0.978 1.269 -0.349) 1.639 3.697 ( 3.071 0.190 -0.093) 3.078 3.952 ( -2.424 10.327 -2.611) 10.924 4.213 ( -1.536 -8.340 1.783) 8.665 4.316 ( -0.005 -0.455 1.407) 1.479 4.565 ( 3.260 -1.754 -4.511) 5.836 4.706 ( -3.687 -3.414 5.721) 7.614 4.971 ( 1.187 4.568 2.855) 5.516 5.040 ( 0.420 0.357 7.205) 7.226 5.395 ( 1.800 0.347 -0.630) 1.938 5.940 ( 0.194 7.354 -15.194) 16.882 6.373 ( 3.729 1.124 1.228) 4.084 7.222 ( -4.780 -9.976 2.156) 11.270 7.931 ( 2.111 3.317 -3.500) 5.264 8.482 ( 5.338 -3.191 2.586) 6.736 8.753 ( 2.935 2.638 6.088) 7.255 9.048 ( 3.791 8.476 -6.753) 11.481 9.588 ( 6.202 3.185 -1.152) 7.066 10.118 ( -4.113 -2.168 -0.305) 4.659 10.331 ( -3.607 0.172 -1.887) 4.074 10.456 ( -1.656 -3.579 -2.436) 4.635 10.668 ( 0.890 1.441 2.037) 2.649 22.996 ( -0.920 -0.297 -0.494) 1.085 23.189 ( 1.301 0.806 0.605) 1.646 23.579 ( -0.350 0.275 -4.318) 4.341 23.956 ( -1.597 -0.551 3.803) 4.161 24.079 ( -2.017 2.969 -1.243) 3.799 24.165 ( -0.990 0.529 -1.493) 1.868 24.198 ( -2.418 -3.130 2.133) 4.494 24.889 ( 7.399 0.831 -1.037) 7.518 ======================= Grid point 61 (44/105) ======================= q-point: (-0.42 -0.08 0.08) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 2.223 -14.346 -10.871) 18.136 1.464 ( -10.487 -12.510 -9.655) 18.966 2.108 ( 1.217 4.899 6.164) 7.968 2.320 ( 3.744 -10.796 -1.609) 11.540 2.758 ( 1.258 -3.525 10.207) 10.871 2.891 ( -0.159 -3.738 9.016) 9.761 3.671 ( -0.271 -1.857 -0.721) 2.011 3.730 ( -3.790 1.774 5.410) 6.840 3.948 ( 4.189 5.836 3.129) 7.835 4.268 ( -1.437 -0.252 -0.425) 1.519 4.289 ( 5.691 4.726 -6.584) 9.903 4.470 ( -2.699 -3.051 -5.451) 6.805 4.694 ( 0.823 1.049 4.841) 5.021 4.839 ( -4.385 -5.232 -6.339) 9.316 5.266 ( 2.814 0.219 -4.077) 4.959 5.431 ( -0.309 -1.285 0.867) 1.580 5.908 ( -0.677 7.575 8.589) 11.472 6.437 ( -0.307 -4.270 10.309) 11.163 7.271 ( 2.190 -3.058 -12.813) 13.354 8.025 ( -1.909 11.513 -4.139) 12.383 8.481 ( 0.205 -4.515 8.087) 9.265 8.810 ( 1.130 0.232 -2.237) 2.517 9.240 ( -1.518 13.164 -6.573) 14.792 9.778 ( 2.617 -4.316 -1.750) 5.342 10.084 ( -6.783 4.816 -0.548) 8.337 10.200 ( 4.172 -1.185 -1.582) 4.616 10.493 ( -0.005 -1.505 -1.708) 2.276 10.634 ( -0.080 1.041 3.087) 3.259 23.004 ( -0.018 -0.198 -1.042) 1.061 23.186 ( -0.127 0.609 1.466) 1.593 23.767 ( -0.866 2.005 -6.949) 7.284 23.790 ( 0.183 -1.055 2.905) 3.096 23.922 ( -2.395 -1.075 4.268) 5.011 24.168 ( 1.707 1.316 -3.137) 3.807 24.264 ( 2.165 4.117 -3.149) 5.617 25.051 ( -0.522 -0.541 2.196) 2.321 ======================= Grid point 62 (45/105) ======================= q-point: (-0.42 -0.08 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -2.400 -12.023 -15.376) 19.665 1.123 ( 10.762 -8.363 -14.140) 19.639 2.026 ( 5.668 -13.326 -8.493) 16.788 2.311 ( -0.196 1.395 8.700) 8.813 2.711 ( 4.094 -4.629 15.550) 16.732 2.781 ( 0.823 -6.213 11.036) 12.691 3.638 ( -1.715 1.461 1.444) 2.676 3.782 ( -4.003 7.512 -0.361) 8.520 4.037 ( -1.519 -0.223 -0.397) 1.586 4.232 ( -0.086 -0.541 -0.184) 0.578 4.353 ( -0.108 -2.684 2.358) 3.575 4.503 ( 6.854 -3.925 2.355) 8.242 4.690 ( -4.250 2.129 -5.487) 7.260 4.745 ( 3.010 2.735 -7.302) 8.358 5.275 ( -3.170 0.338 -1.940) 3.732 5.368 ( 1.458 -4.285 -0.724) 4.584 6.064 ( 1.635 5.972 12.971) 14.373 6.306 ( -2.032 -4.947 11.547) 12.726 7.296 ( -2.599 3.803 -15.406) 16.080 8.224 ( -2.782 11.576 -6.119) 13.386 8.395 ( -2.525 -1.876 7.696) 8.314 8.784 ( -2.581 0.170 -4.171) 4.908 9.449 ( -3.162 10.698 -6.666) 12.995 9.758 ( 4.252 -5.713 -2.173) 7.446 9.988 ( -4.754 2.256 -2.116) 5.672 10.302 ( 5.225 -2.593 -0.886) 5.900 10.510 ( -1.010 3.821 -1.587) 4.259 10.626 ( -1.365 -0.140 4.441) 4.648 23.001 ( 0.160 -0.177 -1.357) 1.378 23.194 ( -0.549 0.890 1.826) 2.104 23.761 ( -2.992 1.623 -1.971) 3.933 23.802 ( 2.967 -0.980 3.318) 4.557 23.909 ( 0.661 1.354 -1.889) 2.416 24.207 ( -0.671 1.028 -1.921) 2.280 24.404 ( 0.741 3.207 -6.467) 7.257 24.977 ( -3.404 -0.504 3.386) 4.827 ======================= Grid point 63 (46/105) ======================= q-point: (-0.42 -0.08 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 11.932 -4.015 -13.605) 18.536 1.347 ( 16.785 -3.901 -10.121) 19.985 1.963 ( 11.752 -6.937 -10.949) 17.496 2.280 ( -4.680 0.972 9.801) 10.905 2.686 ( 3.454 -3.401 13.669) 14.503 2.793 ( 6.531 -1.544 11.679) 13.470 3.647 ( -0.710 1.662 0.479) 1.870 3.821 ( -5.848 4.626 3.669) 8.310 3.987 ( -3.175 0.098 1.095) 3.360 4.194 ( 1.389 1.311 -4.207) 4.620 4.311 ( -0.669 -1.770 -2.915) 3.475 4.519 ( 4.545 -4.594 4.035) 7.618 4.689 ( -3.278 1.763 -4.858) 6.120 4.856 ( 3.678 -1.873 -4.113) 5.827 5.211 ( -3.717 3.581 -1.935) 5.512 5.373 ( 4.492 -1.324 -1.874) 5.044 6.090 ( -5.678 -2.049 10.978) 12.528 6.293 ( 5.684 2.272 14.000) 15.279 7.268 ( -5.902 2.873 -15.462) 16.798 8.258 ( -9.981 2.024 -4.778) 11.249 8.381 ( 1.854 3.002 4.318) 5.577 8.771 ( -1.017 2.581 0.580) 2.835 9.493 ( -10.404 3.892 -7.209) 13.243 9.690 ( 3.095 -3.124 -3.235) 5.459 10.063 ( 3.307 3.824 -2.265) 5.540 10.275 ( 0.331 -5.769 -0.895) 5.847 10.503 ( -3.240 0.639 -2.005) 3.863 10.634 ( -0.079 1.516 4.828) 5.061 23.002 ( 0.197 -0.162 -1.661) 1.680 23.197 ( -0.759 0.547 2.021) 2.227 23.747 ( -0.912 1.343 -0.847) 1.831 23.846 ( 1.479 -0.853 0.936) 1.947 23.937 ( 0.472 -1.143 -1.684) 2.089 24.181 ( -2.535 0.653 -3.460) 4.339 24.348 ( -5.594 -0.575 -3.800) 6.787 24.995 ( 1.082 3.267 3.088) 4.624 ======================= Grid point 66 (47/105) ======================= q-point: ( 0.58 -0.08 -0.36) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( -7.740 5.086 3.201) 9.799 1.916 ( 10.403 5.541 -7.626) 14.039 1.982 ( -2.368 2.929 -4.784) 6.088 2.343 ( -11.693 -4.758 1.982) 12.779 2.700 ( 4.534 -2.598 0.196) 5.230 2.955 ( -0.673 -1.912 0.302) 2.049 3.558 ( 1.550 -3.065 -1.748) 3.854 3.699 ( -0.747 -3.740 2.091) 4.350 3.938 ( 1.901 1.303 6.452) 6.851 4.222 ( -5.338 10.540 -9.033) 14.872 4.361 ( -1.855 -3.869 -2.080) 4.768 4.527 ( 3.236 -3.418 -3.471) 5.848 4.625 ( 0.434 2.846 0.900) 3.016 4.867 ( 5.367 -4.388 3.856) 7.932 5.207 ( -8.011 -0.428 6.305) 10.204 5.392 ( 2.573 -1.801 2.034) 3.742 5.870 ( 4.719 2.870 -1.066) 5.625 6.376 ( -1.280 -5.723 -4.945) 7.671 7.418 ( -7.287 4.782 3.432) 9.367 7.875 ( 7.500 1.971 0.538) 7.773 8.470 ( -5.671 -8.365 -5.056) 11.301 8.572 ( 3.808 -5.504 -3.499) 7.552 9.031 ( 5.731 0.498 4.412) 7.250 9.586 ( -0.196 -9.648 1.248) 9.730 10.159 ( 1.584 5.914 2.002) 6.442 10.364 ( -1.507 3.976 0.778) 4.322 10.566 ( -1.437 1.098 1.799) 2.551 10.579 ( 1.112 -1.165 -2.768) 3.202 23.020 ( -0.169 0.728 1.187) 1.403 23.159 ( 0.310 -0.926 -1.004) 1.400 23.696 ( -0.978 -1.787 5.598) 5.957 23.861 ( 2.313 0.155 -2.875) 3.693 24.053 ( 2.969 6.275 2.488) 7.374 24.156 ( -3.990 -0.020 -4.765) 6.216 24.248 ( -0.220 3.017 1.991) 3.622 24.870 ( 0.722 -7.858 -1.334) 8.003 ======================= Grid point 67 (48/105) ======================= q-point: ( 0.58 -0.08 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -10.071 8.840 5.375) 14.439 1.804 ( -14.423 3.448 6.139) 16.050 2.140 ( 1.334 -2.909 -0.404) 3.226 2.283 ( 6.751 6.900 -9.175) 13.318 2.748 ( 3.444 -3.769 -1.827) 5.423 2.873 ( 0.385 -2.483 -3.823) 4.575 3.557 ( 1.824 -0.554 -2.387) 3.054 3.598 ( -1.866 -1.921 -1.477) 3.059 4.049 ( 2.557 2.610 1.297) 3.878 4.259 ( -2.467 0.000 2.118) 3.251 4.328 ( 2.882 -0.376 2.175) 3.630 4.536 ( -2.275 3.513 -8.572) 9.540 4.590 ( 3.823 -2.997 2.729) 5.572 4.936 ( -9.467 -5.759 6.510) 12.852 5.080 ( 7.333 5.305 0.094) 9.051 5.403 ( 1.129 -1.703 2.746) 3.423 5.979 ( 1.191 -3.164 -9.717) 10.288 6.253 ( 1.860 -1.488 0.057) 2.382 7.449 ( -4.765 9.543 7.547) 13.066 7.952 ( -1.456 -5.121 3.725) 6.497 8.304 ( 4.532 -1.440 -5.026) 6.919 8.551 ( 5.394 -5.376 -3.659) 8.449 9.109 ( 2.904 -4.514 6.298) 8.275 9.482 ( 7.215 -5.367 -0.433) 9.003 10.204 ( -5.574 2.695 1.169) 6.301 10.445 ( 1.495 3.581 1.057) 4.022 10.509 ( -3.021 -1.178 0.979) 3.387 10.601 ( 0.602 0.191 -2.272) 2.358 23.027 ( -0.717 0.712 0.456) 1.109 23.149 ( 0.765 -0.879 -0.621) 1.321 23.667 ( 0.172 0.148 2.330) 2.341 23.879 ( 1.683 -2.733 -1.369) 3.489 24.065 ( -6.259 2.116 -4.649) 8.079 24.192 ( -0.886 3.314 0.958) 3.562 24.343 ( 2.705 1.505 5.377) 6.204 24.752 ( 3.830 -5.382 -1.052) 6.689 ======================= Grid point 68 (49/105) ======================= q-point: ( 0.58 -0.08 -0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -3.778 9.466 6.062) 11.859 1.686 ( -8.388 7.898 8.785) 14.489 2.059 ( -1.797 -4.893 -0.165) 5.215 2.511 ( 2.135 2.045 -4.932) 5.750 2.664 ( 4.726 -5.973 -2.076) 7.895 2.936 ( 2.423 2.106 -4.909) 5.865 3.548 ( 1.872 -0.706 0.394) 2.039 3.654 ( 3.095 3.768 -4.844) 6.873 3.980 ( -3.776 -4.264 -2.546) 6.239 4.311 ( 0.967 -2.484 3.071) 4.066 4.402 ( 1.216 -1.035 10.754) 10.872 4.450 ( -2.592 3.572 0.776) 4.481 4.636 ( -6.160 -2.765 -0.550) 6.775 4.783 ( 8.660 2.873 -3.834) 9.897 5.285 ( 0.017 3.162 -0.478) 3.198 5.370 ( 2.541 -2.862 -1.482) 4.104 5.846 ( -2.867 -2.930 -6.798) 7.938 6.371 ( 5.309 1.568 2.035) 5.898 7.515 ( -4.471 1.952 4.897) 6.913 7.777 ( -1.405 -1.976 1.435) 2.817 8.484 ( 5.654 4.513 -1.751) 7.443 8.588 ( 8.432 -4.972 2.080) 10.008 9.007 ( -1.264 -3.748 2.366) 4.609 9.614 ( 10.644 -2.283 -0.831) 10.917 10.111 ( -7.367 2.575 -0.949) 7.861 10.398 ( -4.356 -1.523 -0.259) 4.622 10.534 ( 0.547 2.370 2.225) 3.296 10.600 ( 0.096 -0.974 -1.990) 2.218 23.020 ( -0.740 0.186 -0.705) 1.039 23.157 ( 0.876 -0.149 0.307) 0.940 23.703 ( 1.670 0.715 -2.757) 3.302 23.844 ( 0.151 -1.335 0.985) 1.666 23.988 ( -6.259 3.135 -3.181) 7.689 24.202 ( -0.167 -0.463 1.394) 1.478 24.296 ( -3.085 -3.659 3.677) 6.036 24.856 ( 8.015 0.476 0.541) 8.048 ======================= Grid point 70 (50/105) ======================= q-point: ( 0.35 -0.10 0.10) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 1.035 14.135 0.977) 14.206 1.558 ( 9.762 11.321 4.828) 15.709 2.112 ( 0.912 -8.519 -7.904) 11.657 2.547 ( -3.216 7.333 -3.137) 8.600 2.837 ( -0.253 -6.994 -1.934) 7.261 2.963 ( -2.204 -5.915 1.927) 6.600 3.603 ( -0.375 1.084 3.981) 4.142 3.801 ( -2.966 -7.218 5.934) 9.804 3.922 ( -2.107 -6.305 -3.033) 7.307 4.079 ( 1.069 6.830 -5.703) 8.962 4.286 ( 4.290 -1.653 4.123) 6.175 4.393 ( 0.652 4.294 3.282) 5.444 4.896 ( 5.951 6.724 -1.611) 9.122 4.992 ( -3.891 0.969 -17.638) 18.088 5.198 ( -4.494 2.086 3.532) 6.084 5.463 ( -0.674 -1.047 -1.900) 2.272 5.812 ( -2.487 -8.384 2.602) 9.124 6.273 ( 3.034 -3.469 17.351) 17.952 7.475 ( -0.871 12.700 -8.662) 15.397 7.799 ( 2.117 -4.822 0.500) 5.290 8.671 ( 0.544 -6.407 -2.536) 6.912 8.778 ( 3.009 2.448 2.424) 4.574 8.911 ( 0.303 0.106 2.768) 2.787 9.880 ( -5.568 3.726 -1.936) 6.974 9.983 ( 2.928 -3.426 -1.164) 4.655 10.175 ( -0.286 1.650 3.629) 3.997 10.498 ( 0.158 2.487 1.605) 2.964 10.641 ( -0.061 -2.426 -1.134) 2.679 23.000 ( -0.669 0.637 0.270) 0.962 23.188 ( 0.480 -1.102 -0.394) 1.265 23.642 ( -2.264 2.221 3.975) 5.085 23.887 ( -1.639 0.970 -3.309) 3.818 23.984 ( 0.269 -4.715 -2.632) 5.406 24.103 ( 0.849 1.817 2.317) 3.064 24.205 ( 1.641 1.646 -0.532) 2.384 25.049 ( 0.760 -1.142 1.007) 1.702 ======================= Grid point 71 (51/105) ======================= q-point: (-0.65 -0.10 0.21) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 2.040 2.480 -4.312) 5.376 1.784 ( 1.876 -6.717 -4.916) 8.532 2.003 ( 5.672 -1.718 -5.177) 7.870 2.535 ( -1.873 -4.854 -1.249) 5.351 2.697 ( -2.797 -2.892 2.156) 4.565 2.793 ( -0.891 -5.175 8.117) 9.667 3.555 ( -2.901 -1.173 2.676) 4.117 3.647 ( -3.127 -1.358 6.415) 7.264 3.864 ( 2.143 4.626 -1.264) 5.253 4.249 ( 6.805 -1.752 0.736) 7.065 4.397 ( 2.479 0.913 0.064) 2.643 4.472 ( 0.571 1.007 2.608) 2.853 4.865 ( -4.988 -1.387 -16.439) 17.235 4.980 ( -5.714 0.852 -7.584) 9.534 5.240 ( 0.624 7.145 2.833) 7.711 5.406 ( -2.359 -0.758 -0.503) 2.528 5.675 ( 0.011 -2.687 7.348) 7.824 6.236 ( 1.969 -4.783 14.184) 15.098 7.658 ( 1.918 1.123 -10.764) 10.991 7.818 ( -1.305 7.971 -1.647) 8.244 8.436 ( -2.148 -10.457 5.422) 11.974 8.838 ( -3.693 2.080 -2.461) 4.901 9.057 ( -0.467 11.130 -2.924) 11.517 9.806 ( -9.649 3.745 0.941) 10.393 9.972 ( 4.659 -1.761 -1.593) 5.229 10.272 ( 4.953 0.937 2.262) 5.526 10.546 ( 0.747 0.341 0.286) 0.869 10.587 ( -0.332 -1.816 0.152) 1.852 23.002 ( -0.171 0.576 0.283) 0.664 23.171 ( -0.159 -0.779 0.013) 0.796 23.646 ( -1.848 2.486 3.772) 4.881 23.867 ( 1.434 -2.868 1.008) 3.362 23.921 ( -0.161 -0.164 -5.023) 5.028 24.163 ( 1.069 1.280 2.436) 2.952 24.341 ( 3.710 4.994 -4.618) 7.748 24.976 ( -4.639 -1.953 1.652) 5.297 ======================= Grid point 73 (52/105) ======================= q-point: (-0.65 -0.10 0.32) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 4.036 -9.788 -10.052) 14.599 1.730 ( 6.943 -5.301 -7.499) 11.512 2.108 ( 3.091 0.076 1.520) 3.445 2.314 ( -6.584 -6.555 1.479) 9.407 2.625 ( 2.931 -3.277 7.184) 8.422 2.717 ( 1.643 -3.496 7.680) 8.597 3.541 ( -1.585 3.022 1.146) 3.600 3.589 ( -2.434 2.885 0.953) 3.893 4.047 ( 3.590 1.716 -2.474) 4.685 4.315 ( 3.058 -5.676 1.877) 6.715 4.330 ( -1.640 -1.190 2.688) 3.366 4.451 ( -2.344 1.870 1.270) 3.256 4.720 ( -5.418 -0.615 -2.793) 6.126 5.036 ( 3.913 4.944 -15.507) 16.740 5.224 ( -5.812 -1.729 -1.121) 6.167 5.455 ( 2.357 2.184 -2.644) 4.161 5.695 ( 1.138 3.696 12.605) 13.185 6.152 ( 0.114 -5.518 11.046) 12.348 7.633 ( 1.388 -4.910 -12.399) 13.408 8.028 ( -0.666 12.185 -2.562) 12.470 8.210 ( -3.299 -5.375 8.910) 10.916 8.719 ( -9.673 1.365 -2.475) 10.077 9.290 ( -1.565 11.955 -5.463) 13.237 9.658 ( -11.286 3.819 1.342) 11.990 10.101 ( 8.052 -0.229 -3.016) 8.601 10.382 ( 3.698 0.179 3.706) 5.238 10.511 ( -0.444 -2.419 -0.453) 2.501 10.575 ( 0.335 -0.730 0.429) 0.910 23.021 ( 0.574 0.772 -0.329) 1.017 23.150 ( -0.592 -0.416 0.611) 0.947 23.673 ( -0.353 2.491 1.947) 3.181 23.872 ( 4.720 -2.861 1.610) 5.750 23.935 ( -1.364 2.786 -3.703) 4.830 24.186 ( 0.609 -1.092 0.890) 1.535 24.506 ( 0.361 3.915 -6.453) 7.556 24.803 ( -6.265 -1.078 3.978) 7.499 ======================= Grid point 74 (53/105) ======================= q-point: (-0.65 -0.10 0.43) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 8.833 -4.716 -10.428) 14.457 1.826 ( 7.722 -1.544 -0.983) 7.936 1.993 ( -9.807 -5.028 4.345) 11.846 2.203 ( 4.550 2.047 0.002) 4.989 2.632 ( 5.580 -4.209 7.341) 10.136 2.768 ( 6.224 -0.202 5.679) 8.428 3.574 ( -2.598 4.403 0.424) 5.130 3.654 ( 2.371 1.840 0.630) 3.066 4.026 ( 1.374 -6.226 -3.505) 7.276 4.182 ( -5.555 -0.168 -1.083) 5.662 4.300 ( -0.600 -0.356 5.532) 5.576 4.532 ( -0.461 3.944 0.103) 3.973 4.699 ( -0.430 2.475 -4.911) 5.516 5.030 ( -3.630 -0.142 -2.103) 4.197 5.263 ( 4.743 2.920 -11.097) 12.417 5.489 ( 0.674 -1.333 -4.324) 4.574 5.795 ( -0.534 1.268 10.576) 10.665 6.061 ( 1.877 -2.100 14.634) 14.903 7.561 ( 1.009 -3.253 -13.479) 13.903 8.058 ( -6.190 -1.005 4.801) 7.898 8.267 ( 2.218 8.924 -0.260) 9.199 8.569 ( -6.762 2.702 3.849) 8.236 9.345 ( -10.912 3.014 -6.039) 12.831 9.625 ( -2.487 9.522 0.271) 9.845 10.211 ( 3.088 -2.746 -3.999) 5.750 10.366 ( -0.051 -4.353 0.275) 4.362 10.499 ( 0.141 1.067 4.846) 4.964 10.568 ( 1.872 -1.376 -1.319) 2.672 23.046 ( 0.472 0.139 -1.743) 1.811 23.134 ( -0.437 0.212 1.809) 1.873 23.741 ( 1.950 2.442 -0.770) 3.218 23.877 ( -0.035 -2.283 1.412) 2.684 24.007 ( 1.654 3.087 -1.424) 3.781 24.136 ( -1.376 -2.770 -0.535) 3.139 24.385 ( -6.074 -5.140 -3.703) 8.776 24.829 ( -0.198 6.847 3.136) 7.534 ======================= Grid point 75 (54/105) ======================= q-point: ( 0.35 -0.10 -0.46) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( -0.215 -1.475 -4.298) 4.549 1.684 ( -14.007 1.766 5.742) 15.241 1.932 ( 7.341 -1.789 -4.769) 8.935 2.465 ( 10.921 3.848 -0.249) 11.581 2.714 ( 5.418 0.016 1.263) 5.563 2.881 ( 5.504 -1.568 5.584) 7.995 3.613 ( -2.347 3.872 1.781) 4.865 3.730 ( 5.597 -2.551 4.410) 7.569 3.909 ( 1.456 -5.863 -4.252) 7.387 4.129 ( -5.920 5.761 -4.154) 9.246 4.279 ( 1.584 -4.024 8.594) 9.621 4.489 ( -5.108 0.013 1.738) 5.396 4.781 ( 0.105 6.562 -11.721) 13.434 5.062 ( -0.462 2.667 -5.497) 6.127 5.327 ( -1.381 -2.097 -5.015) 5.609 5.460 ( -0.252 -0.501 -2.791) 2.847 5.747 ( 3.012 -3.715 2.847) 5.566 6.148 ( 3.637 2.175 21.114) 21.535 7.568 ( 1.569 0.908 -11.254) 11.399 7.862 ( -10.616 -0.456 -0.597) 10.643 8.480 ( 8.574 0.963 3.226) 9.211 8.614 ( -1.659 9.576 5.342) 11.090 9.114 ( -11.357 -0.980 -3.658) 11.972 9.809 ( 0.676 8.389 -1.723) 8.590 10.092 ( -3.278 -6.198 -3.014) 7.632 10.268 ( -0.341 -5.078 1.432) 5.287 10.518 ( -0.387 0.776 2.519) 2.664 10.597 ( 2.292 -0.457 -0.884) 2.498 23.033 ( -0.617 -0.962 -1.006) 1.522 23.152 ( 0.712 0.928 0.960) 1.513 23.768 ( -3.055 -3.328 1.882) 4.894 23.861 ( 3.301 2.438 -2.436) 4.772 23.985 ( -0.945 -5.077 -3.192) 6.071 24.122 ( -1.262 2.965 0.296) 3.236 24.216 ( -1.999 -1.804 0.173) 2.698 24.965 ( 0.609 5.127 2.251) 5.632 ======================= Grid point 79 (55/105) ======================= q-point: ( 0.35 -0.10 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -17.354 8.794 2.291) 19.590 1.179 ( -18.423 4.733 9.587) 21.300 2.018 ( -8.068 14.249 5.250) 17.196 2.485 ( 1.684 0.892 -8.524) 8.734 2.953 ( 3.550 0.332 -6.492) 7.407 3.017 ( 1.610 -2.992 -6.927) 7.716 3.622 ( 1.653 -1.337 -0.526) 2.190 3.703 ( 1.138 -2.184 2.434) 3.463 4.068 ( -4.986 -0.398 -2.770) 5.718 4.176 ( 8.773 2.338 -0.540) 9.095 4.324 ( 1.389 -1.909 2.782) 3.649 4.511 ( -3.028 -2.408 6.241) 7.344 4.682 ( 1.845 7.429 -5.186) 9.246 4.897 ( -8.381 -5.015 -13.179) 16.404 5.155 ( 6.013 0.044 0.300) 6.020 5.386 ( -0.935 2.017 0.171) 2.230 6.114 ( 9.388 -3.274 18.450) 20.959 6.366 ( -1.900 -6.485 -7.079) 9.787 7.064 ( -4.883 7.631 2.108) 9.302 8.005 ( 3.783 -6.534 4.952) 9.029 8.459 ( 1.232 -0.944 -1.563) 2.203 8.763 ( -1.118 -1.455 -3.699) 4.129 9.223 ( 7.163 -8.984 5.114) 12.577 9.689 ( 6.278 -1.419 1.000) 6.514 10.031 ( -5.645 2.351 -2.450) 6.588 10.354 ( 0.425 -0.482 7.703) 7.729 10.376 ( -2.911 4.544 0.483) 5.417 10.690 ( 0.786 -1.234 -2.563) 2.951 22.989 ( -0.409 0.873 0.474) 1.074 23.207 ( 0.956 -1.389 -0.851) 1.889 23.597 ( 1.358 -0.028 5.171) 5.346 23.925 ( -1.896 2.132 -3.321) 4.379 24.066 ( -5.013 0.207 -5.870) 7.722 24.141 ( 1.445 2.312 1.371) 3.053 24.245 ( 3.126 -0.978 5.277) 6.211 24.924 ( 2.894 -4.766 1.122) 5.687 ======================= Grid point 81 (56/105) ======================= q-point: ( 0.11 -0.11 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.011 18.253 -0.000) 18.253 0.805 ( 21.522 18.440 0.000) 28.342 1.479 ( -9.828 31.588 -0.000) 33.082 2.570 ( -0.898 -1.775 0.000) 1.989 3.150 ( -2.084 -3.259 0.000) 3.868 3.190 ( 1.587 -2.046 0.000) 2.589 3.676 ( -0.006 -3.573 0.000) 3.573 3.707 ( -0.052 9.004 -0.000) 9.004 4.119 ( -5.861 2.132 -0.000) 6.237 4.219 ( 1.728 -9.447 0.000) 9.604 4.247 ( -1.339 -3.646 0.000) 3.884 4.383 ( 4.665 -1.580 0.000) 4.925 4.523 ( -2.186 1.962 -0.000) 2.937 5.162 ( 0.793 7.391 -0.000) 7.434 5.242 ( -1.734 -4.395 0.000) 4.725 5.560 ( 3.651 -1.199 0.000) 3.842 5.863 ( -3.168 -6.656 0.000) 7.372 6.403 ( 3.089 -6.695 0.000) 7.373 6.964 ( -0.938 14.424 -0.000) 14.455 8.073 ( 0.921 -8.171 0.000) 8.222 8.588 ( -5.518 3.414 -0.000) 6.489 8.724 ( 7.908 1.081 0.000) 7.981 9.336 ( 0.499 -13.749 0.000) 13.758 9.917 ( -6.558 -1.579 -0.000) 6.746 10.000 ( -1.294 1.187 -0.000) 1.756 10.048 ( 7.723 1.156 0.000) 7.809 10.287 ( -1.706 6.232 -0.000) 6.462 10.749 ( 0.294 -1.725 0.000) 1.750 22.967 ( -0.166 0.630 -0.000) 0.652 23.252 ( 0.146 -1.355 0.000) 1.363 23.533 ( -0.706 -0.012 -0.000) 0.706 23.938 ( -0.475 1.471 -0.000) 1.546 23.986 ( -1.510 -1.522 0.000) 2.144 24.052 ( 1.211 4.923 -0.000) 5.069 24.274 ( 0.026 -5.289 0.000) 5.289 25.082 ( 0.763 -0.777 0.000) 1.089 ======================= Grid point 82 (57/105) ======================= q-point: ( 0.11 -0.11 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 5.775 16.660 -0.000) 17.633 1.496 ( 9.579 16.267 -0.000) 18.878 1.981 ( 1.711 20.806 -0.000) 20.876 2.516 ( 0.489 -2.572 0.000) 2.618 2.977 ( -3.728 -7.427 0.000) 8.310 3.062 ( -3.796 -7.999 0.000) 8.854 3.597 ( -0.185 -3.245 0.000) 3.250 3.752 ( -7.522 3.508 -0.000) 8.300 3.872 ( 0.254 -10.646 0.000) 10.649 4.241 ( 0.468 4.539 -0.000) 4.563 4.315 ( 7.967 -0.933 0.000) 8.022 4.474 ( 5.691 -1.228 0.000) 5.822 4.656 ( 0.530 10.874 -0.000) 10.886 5.050 ( -6.225 -5.535 -0.000) 8.330 5.355 ( 3.966 4.485 -0.000) 5.987 5.518 ( -3.434 -0.279 -0.000) 3.446 5.569 ( -7.597 -8.762 0.000) 11.597 6.355 ( 4.457 -6.971 0.000) 8.274 7.249 ( -0.950 14.468 -0.000) 14.499 7.923 ( -0.712 -5.387 0.000) 5.434 8.596 ( -3.702 6.362 -0.000) 7.361 8.863 ( 1.959 1.702 0.000) 2.595 9.014 ( -2.112 -15.232 0.000) 15.378 9.733 ( -8.321 -0.811 -0.000) 8.360 10.024 ( 3.021 -0.539 0.000) 3.069 10.217 ( 5.945 0.794 0.000) 5.998 10.393 ( 0.467 5.246 -0.000) 5.267 10.704 ( -0.449 -2.243 0.000) 2.287 22.978 ( 0.225 0.388 -0.000) 0.449 23.219 ( -0.706 -1.185 0.000) 1.379 23.522 ( -0.660 0.626 -0.000) 0.910 23.965 ( 3.221 -2.586 0.000) 4.130 23.990 ( 1.390 2.848 -0.000) 3.169 24.138 ( -1.918 -5.447 0.000) 5.774 24.208 ( 3.069 4.914 -0.000) 5.794 25.014 ( -5.255 -0.538 -0.000) 5.282 ======================= Grid point 83 (58/105) ======================= q-point: ( 0.11 -0.11 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 5.811 11.158 -0.000) 12.580 1.920 ( 5.993 7.861 -0.000) 9.884 2.224 ( -2.903 3.724 -0.000) 4.722 2.488 ( 0.166 -0.558 0.000) 0.582 2.693 ( -6.554 -9.964 0.000) 11.927 2.797 ( -3.368 -7.141 0.000) 7.895 3.550 ( 0.902 -1.486 0.000) 1.738 3.595 ( -0.583 -6.002 0.000) 6.030 3.845 ( 4.121 1.466 0.000) 4.374 4.366 ( -0.614 3.704 -0.000) 3.755 4.383 ( -2.026 1.876 -0.000) 2.761 4.535 ( 0.328 1.224 -0.000) 1.267 4.789 ( -3.478 -8.634 0.000) 9.308 4.949 ( 3.472 11.614 -0.000) 12.122 5.267 ( -5.507 -4.558 -0.000) 7.148 5.362 ( -3.479 -2.472 -0.000) 4.267 5.566 ( 4.564 1.822 0.000) 4.914 6.274 ( 1.062 -6.578 0.000) 6.664 7.524 ( 0.116 13.053 -0.000) 13.053 7.854 ( 1.143 -1.312 0.000) 1.740 8.619 ( -9.538 5.894 -0.000) 11.212 8.627 ( -4.136 -15.388 0.000) 15.934 8.930 ( 0.960 4.672 -0.000) 4.770 9.542 ( -9.177 -0.005 -0.000) 9.177 10.115 ( 6.555 -0.138 0.000) 6.557 10.338 ( 4.117 0.811 0.000) 4.196 10.503 ( 0.949 3.364 -0.000) 3.495 10.644 ( -0.429 -2.666 0.000) 2.701 22.995 ( 0.932 0.214 0.000) 0.957 23.178 ( -1.158 -0.773 -0.000) 1.392 23.543 ( 0.903 1.350 -0.000) 1.624 23.989 ( -2.985 -3.294 0.000) 4.446 23.998 ( 5.545 -3.583 0.000) 6.602 24.113 ( 3.307 3.863 -0.000) 5.085 24.356 ( 1.636 4.212 -0.000) 4.518 24.858 ( -8.044 -0.947 -0.000) 8.100 ======================= Grid point 84 (59/105) ======================= q-point: ( 0.11 -0.11 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 4.087 3.795 0.000) 5.577 1.937 ( 1.031 -8.484 0.000) 8.546 2.270 ( 3.325 -0.077 0.000) 3.326 2.305 ( -8.556 -11.344 0.000) 14.208 2.537 ( -0.880 6.909 -0.000) 6.965 2.688 ( 0.280 -0.212 0.000) 0.351 3.486 ( 1.025 -4.789 0.000) 4.898 3.591 ( 3.264 1.393 0.000) 3.549 4.037 ( 4.112 5.695 -0.000) 7.025 4.270 ( -4.725 -3.984 -0.000) 6.180 4.348 ( -3.420 1.921 -0.000) 3.923 4.473 ( -10.501 -0.758 -0.000) 10.528 4.669 ( 8.501 -5.601 0.000) 10.180 5.195 ( -5.223 -3.668 -0.000) 6.383 5.223 ( 0.017 4.631 -0.000) 4.631 5.245 ( 1.272 10.638 -0.000) 10.714 5.701 ( 7.754 -0.774 0.000) 7.793 6.120 ( -2.986 -6.256 0.000) 6.932 7.804 ( 2.375 11.180 -0.000) 11.429 7.902 ( 3.715 -0.376 0.000) 3.734 8.224 ( -5.037 -13.357 0.000) 14.275 8.444 ( -13.312 3.308 -0.000) 13.717 9.123 ( 2.034 9.564 -0.000) 9.778 9.350 ( -9.657 0.441 -0.000) 9.667 10.276 ( 6.709 1.525 0.000) 6.880 10.403 ( 1.656 -1.060 0.000) 1.966 10.570 ( -0.804 -3.399 0.000) 3.493 10.572 ( 0.729 2.041 -0.000) 2.167 23.029 ( 1.616 0.498 0.000) 1.691 23.139 ( -1.399 -0.496 -0.000) 1.484 23.620 ( 2.834 2.336 0.000) 3.673 23.876 ( -4.313 -0.106 -0.000) 4.314 24.045 ( 6.373 -4.302 0.000) 7.689 24.254 ( 4.510 0.478 0.000) 4.535 24.456 ( -1.447 6.203 -0.000) 6.370 24.645 ( -8.540 -2.731 -0.000) 8.966 ======================= Grid point 85 (60/105) ======================= q-point: ( 0.11 -0.11 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( -2.280 -5.196 0.000) 5.674 1.814 ( -8.340 -11.374 0.000) 14.104 2.024 ( 3.684 0.101 0.000) 3.685 2.351 ( 8.114 -0.453 0.000) 8.127 2.698 ( 3.640 4.952 -0.000) 6.146 2.763 ( 1.008 4.256 -0.000) 4.374 3.461 ( 1.420 -0.068 0.000) 1.421 3.727 ( 4.664 2.978 0.000) 5.533 4.098 ( -4.092 -4.162 0.000) 5.836 4.122 ( -0.184 -1.000 0.000) 1.017 4.272 ( -4.049 -0.609 -0.000) 4.094 4.404 ( -0.620 5.487 -0.000) 5.522 4.729 ( 3.520 -1.791 0.000) 3.949 5.010 ( -2.687 -2.917 0.000) 3.966 5.346 ( 0.148 4.424 -0.000) 4.426 5.465 ( -2.332 11.034 -0.000) 11.278 5.863 ( 11.197 -2.847 0.000) 11.553 5.901 ( -5.265 -6.006 0.000) 7.987 7.863 ( -7.462 -1.808 -0.000) 7.678 7.881 ( -2.596 -8.936 0.000) 9.306 8.096 ( 3.016 9.255 -0.000) 9.734 8.381 ( 1.989 4.720 -0.000) 5.122 9.159 ( -9.193 0.129 -0.000) 9.194 9.375 ( 1.386 10.840 -0.000) 10.928 10.355 ( -1.493 -3.217 0.000) 3.547 10.415 ( 1.607 0.862 0.000) 1.823 10.465 ( -0.091 -4.033 0.000) 4.035 10.624 ( 1.307 0.743 0.000) 1.504 23.081 ( 1.845 0.983 0.000) 2.091 23.095 ( -1.664 -0.665 -0.000) 1.792 23.756 ( 4.555 3.265 0.000) 5.604 23.791 ( -5.524 1.320 -0.000) 5.679 24.073 ( 4.025 -3.599 0.000) 5.400 24.271 ( 2.119 -5.163 0.000) 5.581 24.411 ( -5.895 -4.510 -0.000) 7.422 24.597 ( -0.915 9.481 -0.000) 9.525 ======================= Grid point 86 (61/105) ======================= q-point: ( 0.11 -0.11 -0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( -14.373 -9.644 -0.000) 17.308 1.553 ( -10.145 -5.950 -0.000) 11.761 2.164 ( 5.497 0.715 0.000) 5.543 2.633 ( 12.859 5.126 0.000) 13.843 2.795 ( -4.850 0.124 -0.000) 4.852 2.895 ( 6.235 3.828 0.000) 7.317 3.520 ( 1.772 1.865 -0.000) 2.573 3.870 ( 1.512 3.357 -0.000) 3.682 3.933 ( -1.165 -4.742 0.000) 4.883 4.090 ( 1.153 -1.734 0.000) 2.082 4.328 ( 3.414 5.460 -0.000) 6.439 4.398 ( -3.034 -1.487 -0.000) 3.379 4.712 ( -1.352 -3.044 0.000) 3.330 5.050 ( 2.293 5.129 -0.000) 5.618 5.351 ( -4.247 0.708 -0.000) 4.305 5.622 ( -1.225 8.229 -0.000) 8.320 5.672 ( -5.566 -5.140 -0.000) 7.576 6.035 ( 12.041 -4.002 0.000) 12.689 7.596 ( -13.988 -0.497 -0.000) 13.997 7.750 ( 2.060 -2.193 0.000) 3.009 8.339 ( 2.775 7.905 -0.000) 8.378 8.643 ( 12.481 3.666 0.000) 13.008 8.975 ( -7.396 -1.305 -0.000) 7.510 9.621 ( 0.778 10.479 -0.000) 10.508 10.232 ( -2.216 -4.362 0.000) 4.892 10.280 ( -3.254 -5.716 0.000) 6.578 10.484 ( 0.063 -0.284 0.000) 0.291 10.659 ( 1.501 0.070 0.000) 1.503 23.043 ( -1.603 -0.948 -0.000) 1.862 23.143 ( 1.779 1.293 0.000) 2.199 23.688 ( -5.397 -0.167 -0.000) 5.399 23.936 ( 5.726 3.438 0.000) 6.679 24.056 ( -0.812 -1.267 0.000) 1.505 24.168 ( 0.599 -6.597 0.000) 6.624 24.237 ( -1.873 -4.396 0.000) 4.778 24.789 ( 0.487 8.975 -0.000) 8.988 ======================= Grid point 87 (62/105) ======================= q-point: ( 0.11 -0.11 -0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( -18.306 4.180 -0.000) 18.778 1.150 ( -16.134 -5.499 -0.000) 17.045 2.136 ( -11.508 -3.973 -0.000) 12.175 2.603 ( -3.780 -3.690 -0.000) 5.283 2.995 ( 10.546 3.621 0.000) 11.150 3.084 ( 4.253 2.894 0.000) 5.144 3.597 ( 3.111 0.611 0.000) 3.170 3.809 ( -7.715 3.774 -0.000) 8.588 4.005 ( 7.685 -1.043 0.000) 7.756 4.137 ( 2.591 3.087 -0.000) 4.030 4.323 ( 0.428 -1.744 0.000) 1.796 4.463 ( 8.253 -18.490 0.000) 20.248 4.547 ( -9.241 8.340 -0.000) 12.448 5.183 ( 1.942 2.112 -0.000) 2.869 5.294 ( -5.595 3.248 -0.000) 6.469 5.477 ( -3.735 -0.712 -0.000) 3.802 5.765 ( 3.216 3.010 0.000) 4.405 6.206 ( 10.351 -1.574 0.000) 10.470 7.286 ( -14.898 -0.371 -0.000) 14.902 7.861 ( 7.023 2.464 0.000) 7.443 8.546 ( 0.845 8.557 -0.000) 8.599 8.788 ( -5.342 -4.134 -0.000) 6.755 9.000 ( 14.789 2.555 0.000) 15.008 9.839 ( 0.428 9.013 -0.000) 9.024 10.097 ( -1.762 -6.322 0.000) 6.563 10.098 ( -1.644 -4.417 0.000) 4.713 10.427 ( -3.690 -1.396 -0.000) 3.945 10.699 ( 1.898 0.460 0.000) 1.953 22.995 ( -1.127 -0.791 -0.000) 1.377 23.206 ( 1.660 1.116 0.000) 2.000 23.582 ( -2.899 -1.139 -0.000) 3.115 23.996 ( -2.418 -0.828 -0.000) 2.556 24.045 ( 0.709 -5.422 0.000) 5.468 24.127 ( 6.357 1.927 0.000) 6.643 24.134 ( -2.597 -1.567 -0.000) 3.033 24.974 ( 1.046 6.769 -0.000) 6.849 ======================= Grid point 90 (63/105) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 0.000 0.000 -18.985) 18.985 0.413 ( 0.000 0.000 -18.985) 18.985 0.732 ( 0.000 0.000 -33.316) 33.316 2.568 ( -0.000 -0.000 2.907) 2.907 2.905 ( -0.000 -0.000 18.645) 18.645 2.905 ( -0.000 -0.000 18.645) 18.645 3.710 ( 0.000 0.000 -13.724) 13.724 3.710 ( 0.000 0.000 -13.724) 13.724 3.897 ( -0.000 -0.000 4.678) 4.678 4.336 ( -0.000 -0.000 4.277) 4.277 4.336 ( -0.000 -0.000 4.277) 4.277 4.373 ( -0.000 -0.000 3.898) 3.898 4.693 ( 0.000 0.000 -6.158) 6.158 4.693 ( 0.000 0.000 -6.158) 6.158 5.005 ( 0.000 0.000 -4.291) 4.291 5.352 ( -0.000 -0.000 0.894) 0.894 6.443 ( -0.000 -0.000 10.036) 10.036 6.443 ( -0.000 -0.000 10.036) 10.036 7.952 ( -0.000 -0.000 12.158) 12.158 8.481 ( -0.000 -0.000 3.969) 3.969 8.710 ( 0.000 0.000 -21.498) 21.498 8.716 ( 0.000 0.000 -2.640) 2.640 8.716 ( 0.000 0.000 -2.640) 2.640 9.753 ( 0.000 0.000 -3.453) 3.453 10.026 ( 0.000 0.000 -1.804) 1.804 10.026 ( 0.000 0.000 -1.804) 1.804 10.749 ( -0.000 -0.000 3.597) 3.597 10.897 ( -0.000 -0.000 3.782) 3.782 22.964 ( 0.000 0.000 -1.100) 1.100 23.270 ( -0.000 -0.000 1.466) 1.466 23.832 ( -0.000 -0.000 4.708) 4.708 23.832 ( -0.000 -0.000 4.708) 4.708 24.116 ( 0.000 0.000 -5.904) 5.904 24.116 ( 0.000 0.000 -5.904) 5.904 24.422 ( 0.000 0.000 -2.287) 2.287 24.940 ( -0.000 -0.000 1.827) 1.827 ======================= Grid point 93 (64/105) ======================= q-point: (-0.12 -0.12 0.46) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 8.662 13.546 -0.011) 16.078 1.653 ( 3.611 18.562 -7.065) 20.187 2.175 ( -1.939 -1.917 2.066) 3.421 2.497 ( 4.986 -5.345 10.092) 12.461 2.758 ( -6.940 -6.533 -0.631) 9.553 2.892 ( -2.859 -4.555 -1.968) 5.727 3.565 ( -1.656 -0.077 -0.150) 1.664 3.680 ( 1.076 -1.571 3.846) 4.292 4.036 ( 5.002 -7.889 0.003) 9.341 4.194 ( -2.726 6.231 -2.442) 7.227 4.271 ( -3.540 2.351 -2.862) 5.124 4.472 ( -3.621 0.181 -5.399) 6.503 4.809 ( 4.341 0.477 10.490) 11.362 4.910 ( -4.787 5.335 5.320) 8.927 5.101 ( 6.402 -6.684 3.637) 9.944 5.363 ( -1.257 -2.164 -1.128) 2.745 5.964 ( 2.247 -5.515 -15.565) 16.665 6.243 ( -8.344 1.313 4.148) 9.410 7.382 ( 10.208 6.695 0.414) 12.214 7.882 ( -2.384 2.005 -2.661) 4.097 8.354 ( -6.404 -2.311 0.529) 6.829 8.666 ( -6.120 -6.115 6.109) 10.591 8.981 ( -1.489 -1.334 -5.515) 5.866 9.478 ( -4.192 -6.877 -0.537) 8.072 10.202 ( 3.791 4.088 0.985) 5.662 10.392 ( 2.582 1.061 -3.482) 4.462 10.487 ( 0.963 2.125 -0.542) 2.395 10.651 ( -0.794 -1.097 1.808) 2.259 23.021 ( 1.435 0.399 -0.145) 1.497 23.158 ( -1.569 -0.755 0.223) 1.756 23.610 ( 2.662 -0.448 -2.374) 3.595 23.931 ( -3.539 -2.119 3.045) 5.127 24.116 ( 2.215 3.612 -1.054) 4.367 24.227 ( 1.034 3.890 4.595) 6.109 24.243 ( 4.132 -1.962 -3.540) 5.784 24.741 ( -6.315 -3.292 -1.774) 7.339 ======================= Grid point 94 (65/105) ======================= q-point: (-0.12 -0.12 0.57) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 5.402 6.309 0.440) 8.317 2.020 ( -4.329 -4.552 1.456) 6.448 2.086 ( 2.574 15.941 -3.098) 16.442 2.408 ( -2.174 -9.935 2.337) 10.435 2.549 ( 1.894 -1.439 1.584) 2.857 2.692 ( -5.007 -5.495 -2.077) 7.718 3.569 ( -0.735 2.908 -0.009) 2.999 3.637 ( 0.790 -4.274 1.840) 4.720 4.099 ( 7.129 0.591 -0.887) 7.209 4.223 ( -4.450 4.720 -0.919) 6.552 4.244 ( -2.179 0.627 -1.130) 2.533 4.324 ( -3.919 -5.598 -1.924) 7.099 4.945 ( -1.145 6.861 2.002) 7.238 4.974 ( 0.872 3.602 1.563) 4.022 5.088 ( 7.140 -5.456 4.924) 10.247 5.254 ( -3.203 -5.088 0.811) 6.067 5.957 ( 5.911 -2.622 -6.154) 8.926 6.084 ( -8.694 0.945 -0.090) 8.746 7.744 ( 10.139 7.293 -0.499) 12.500 7.993 ( 4.426 3.762 -1.739) 6.064 8.108 ( -10.242 -1.654 1.329) 10.459 8.325 ( -7.612 -9.756 1.790) 12.504 9.061 ( 4.090 3.606 -0.819) 5.514 9.253 ( -4.691 -5.591 0.197) 7.301 10.353 ( 3.510 2.805 -0.056) 4.493 10.441 ( 0.037 -1.127 -0.917) 1.453 10.535 ( 0.135 2.873 -0.316) 2.894 10.603 ( -0.735 -2.127 0.885) 2.418 23.064 ( 1.767 0.434 -0.056) 1.820 23.111 ( -1.729 -0.554 -0.059) 1.816 23.680 ( 3.903 0.485 -0.702) 3.995 23.792 ( -4.413 -1.988 0.843) 4.912 24.254 ( -1.006 5.343 -1.209) 5.569 24.283 ( 4.068 -3.278 0.410) 5.241 24.334 ( 4.550 3.001 1.986) 5.801 24.532 ( -6.824 -3.407 -1.320) 7.741 ======================= Grid point 99 (66/105) ======================= q-point: (-0.36 -0.14 0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 4.445 -11.045 -15.325) 19.406 1.181 ( -10.848 -13.937 -12.598) 21.694 1.925 ( 2.934 -16.946 -11.843) 20.882 2.303 ( 0.893 4.558 9.034) 10.158 2.654 ( 0.715 -5.718 15.604) 16.634 2.774 ( -0.191 -7.107 12.333) 14.236 3.666 ( -0.281 1.420 1.463) 2.058 3.830 ( -1.513 6.662 1.934) 7.100 4.060 ( 2.706 3.333 -1.581) 4.575 4.203 ( 0.015 -1.762 -1.931) 2.614 4.347 ( 6.163 -1.292 -2.021) 6.613 4.412 ( -4.912 -4.363 3.349) 7.374 4.708 ( 0.727 2.175 -6.476) 6.871 4.787 ( -4.283 -0.242 -2.978) 5.222 5.284 ( 2.362 1.219 -2.447) 3.612 5.355 ( -0.345 -5.880 -0.785) 5.942 6.053 ( -0.825 5.883 11.661) 13.087 6.325 ( 0.405 -5.981 14.821) 15.987 7.319 ( 0.973 8.299 -15.214) 17.357 8.264 ( -0.992 10.289 -3.148) 10.806 8.422 ( 0.360 -0.166 3.880) 3.901 8.812 ( 0.499 -0.234 -2.690) 2.746 9.506 ( -2.228 11.186 -6.745) 13.251 9.666 ( 2.320 -6.585 -3.465) 7.795 10.117 ( -4.513 -1.329 -2.407) 5.285 10.194 ( 3.312 -0.534 -1.122) 3.538 10.513 ( 0.380 4.388 -0.353) 4.419 10.651 ( -0.358 0.624 4.077) 4.140 23.000 ( -0.010 -0.146 -1.617) 1.623 23.202 ( -0.083 0.878 2.065) 2.246 23.762 ( 0.768 -0.880 2.347) 2.622 23.819 ( -2.046 -0.043 0.752) 2.180 23.915 ( -0.971 3.463 -4.918) 6.092 24.199 ( 1.083 1.533 -4.161) 4.565 24.367 ( 1.988 5.192 -3.877) 6.778 25.025 ( -0.624 -2.101 3.814) 4.399 ======================= Grid point 100 (67/105) ======================= q-point: (-0.36 -0.14 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -0.134 -5.683 -18.156) 19.025 1.018 ( 13.921 -2.879 -14.824) 20.539 1.720 ( 10.659 -13.588 -17.662) 24.702 2.357 ( -2.862 2.534 10.429) 11.107 2.610 ( 4.042 -4.918 18.056) 19.145 2.663 ( 4.630 -4.153 11.700) 13.250 3.683 ( -2.569 2.545 1.561) 3.939 3.938 ( -1.776 6.282 -4.324) 7.831 4.020 ( -2.799 -1.053 -0.142) 2.994 4.204 ( -2.437 -2.045 1.405) 3.478 4.298 ( 2.091 -1.783 -1.386) 3.078 4.396 ( 6.399 -4.802 3.801) 8.857 4.755 ( -2.299 2.805 -5.000) 6.177 4.796 ( 1.493 1.193 -4.940) 5.297 5.249 ( 2.796 -3.972 -1.719) 5.153 5.303 ( -0.757 0.220 -1.768) 1.936 6.155 ( 0.287 2.156 14.092) 14.258 6.214 ( 0.603 -2.823 13.628) 13.931 7.456 ( -10.296 9.700 -10.965) 17.898 8.348 ( -0.011 0.136 8.399) 8.400 8.471 ( -8.335 8.550 -10.096) 15.637 8.785 ( -0.509 0.161 -2.422) 2.480 9.535 ( 7.748 -6.109 -5.853) 11.472 9.696 ( -5.085 3.489 -6.755) 9.147 10.034 ( -1.149 2.583 -2.464) 3.750 10.219 ( 4.249 -4.836 -1.806) 6.686 10.616 ( -5.519 1.772 2.414) 6.279 10.631 ( -0.155 3.870 4.509) 5.944 22.999 ( 0.084 -0.079 -1.840) 1.843 23.212 ( -0.622 0.678 2.257) 2.437 23.760 ( -0.177 -0.975 2.764) 2.936 23.788 ( 2.643 -0.881 3.857) 4.758 23.997 ( -5.111 6.622 -8.762) 12.114 24.224 ( -1.293 0.291 -3.845) 4.067 24.445 ( -2.906 0.848 -4.787) 5.664 24.966 ( 1.330 -0.535 4.360) 4.590 ======================= Grid point 104 (68/105) ======================= q-point: ( 0.64 -0.14 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -5.666 6.235 2.143) 8.693 2.005 ( 0.253 0.877 -1.846) 2.059 2.059 ( 4.350 5.843 -7.492) 10.450 2.280 ( -10.194 -0.407 1.870) 10.372 2.634 ( 7.012 -3.841 1.962) 8.233 2.861 ( 0.907 -6.959 -0.065) 7.018 3.532 ( 0.281 0.588 -2.823) 2.897 3.638 ( -0.625 -2.076 1.907) 2.888 4.005 ( -0.338 4.827 3.314) 5.865 4.264 ( 2.515 -2.544 -0.726) 3.650 4.372 ( -5.831 -2.362 -3.846) 7.373 4.442 ( 5.080 -3.931 -3.102) 7.134 4.660 ( -5.216 5.770 -0.987) 7.841 4.901 ( 8.995 5.902 2.077) 10.958 5.146 ( -9.656 -5.351 4.718) 12.005 5.348 ( 4.344 -3.028 2.575) 5.888 5.925 ( 2.750 2.527 -1.256) 3.941 6.243 ( -0.274 -6.540 -3.263) 7.314 7.567 ( -6.158 9.238 3.622) 11.679 7.937 ( 4.395 4.045 1.122) 6.078 8.265 ( -2.117 -10.368 -4.722) 11.587 8.448 ( 4.315 -7.137 -2.246) 8.637 9.048 ( 2.272 1.298 3.323) 4.230 9.390 ( 1.638 -8.670 0.178) 8.825 10.273 ( -0.810 4.865 1.187) 5.073 10.434 ( -0.856 2.576 1.074) 2.919 10.550 ( -0.324 -1.272 -1.485) 1.982 10.587 ( 0.218 0.484 0.190) 0.564 23.040 ( -0.393 1.160 0.803) 1.464 23.136 ( 0.429 -1.235 -0.712) 1.489 23.677 ( -0.869 0.069 3.305) 3.418 23.832 ( 2.142 -2.550 -2.046) 3.909 24.175 ( -3.993 2.257 -4.351) 6.322 24.203 ( 1.671 7.079 2.530) 7.700 24.296 ( -0.230 1.283 2.515) 2.832 24.697 ( 1.679 -8.348 -1.326) 8.618 ======================= Grid point 105 (69/105) ======================= q-point: ( 0.64 -0.14 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( -6.464 6.235 3.274) 9.559 1.894 ( -10.626 5.070 5.223) 12.880 2.072 ( 0.146 -2.931 2.438) 3.815 2.433 ( 5.181 5.627 -6.687) 10.160 2.583 ( 2.682 -9.592 -1.010) 10.010 2.847 ( 6.020 0.005 -2.372) 6.470 3.543 ( -0.875 -1.037 1.189) 1.804 3.609 ( 0.928 2.394 -4.512) 5.192 4.064 ( -3.857 -2.837 -1.540) 5.030 4.225 ( 3.297 0.014 2.605) 4.202 4.340 ( 3.796 2.889 4.128) 6.309 4.507 ( 5.711 -5.157 3.134) 8.309 4.694 ( -5.827 8.442 -6.115) 11.942 4.798 ( -8.746 -5.866 3.588) 11.125 5.213 ( 6.466 6.434 -1.231) 9.204 5.329 ( 2.285 -5.616 -0.189) 6.065 5.911 ( -3.341 -1.876 -6.947) 7.934 6.246 ( 6.429 0.101 3.820) 7.479 7.628 ( -6.408 4.241 3.450) 8.423 7.853 ( -5.937 -1.229 0.721) 6.105 8.313 ( 10.157 0.761 2.558) 10.502 8.431 ( 7.113 -4.709 -3.589) 9.255 9.039 ( -1.938 -1.632 2.168) 3.335 9.401 ( 9.385 -2.352 -0.951) 9.722 10.254 ( -6.118 2.017 -0.098) 6.443 10.468 ( -1.702 -1.735 -1.261) 2.738 10.518 ( 0.305 2.489 2.810) 3.766 10.598 ( 0.274 -0.574 -1.640) 1.759 23.040 ( -1.165 0.394 -0.488) 1.323 23.135 ( 1.180 -0.384 0.281) 1.272 23.682 ( 0.149 0.714 -1.257) 1.453 23.823 ( 1.908 -1.652 0.469) 2.567 24.131 ( -6.742 3.851 -4.057) 8.760 24.224 ( -2.280 -0.470 2.636) 3.517 24.337 ( -0.691 -1.981 2.076) 2.951 24.685 ( 7.974 -0.944 0.553) 8.049 ======================= Grid point 108 (70/105) ======================= q-point: (-0.60 -0.15 0.15) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 0.680 2.041 -4.371) 4.872 1.749 ( 2.826 5.989 1.708) 6.840 1.916 ( 1.419 -7.111 -7.667) 10.553 2.529 ( 2.072 -7.705 -0.052) 7.979 2.721 ( 0.169 -6.487 2.312) 6.889 2.834 ( -2.614 -4.910 5.859) 8.079 3.640 ( -4.544 -1.725 3.792) 6.165 3.670 ( 0.598 -0.237 6.662) 6.693 3.853 ( -0.421 -0.387 -5.247) 5.278 4.188 ( -1.558 0.749 4.059) 4.412 4.276 ( 6.977 3.418 -0.788) 7.809 4.486 ( -0.651 3.610 2.383) 4.374 4.913 ( 3.802 -2.371 -18.732) 19.260 5.035 ( -3.245 0.261 -5.358) 6.270 5.282 ( -2.921 5.034 1.280) 5.959 5.442 ( -1.234 -0.701 -1.434) 2.018 5.690 ( -1.563 -2.613 4.598) 5.515 6.191 ( 2.108 -4.651 19.436) 20.095 7.609 ( 2.524 -1.025 -11.441) 11.761 7.847 ( -1.145 10.328 -1.470) 10.495 8.471 ( -1.239 -9.437 4.619) 10.580 8.799 ( 6.707 0.998 1.847) 7.028 9.084 ( -1.730 12.320 -3.392) 12.895 9.921 ( 1.924 -2.475 -3.297) 4.550 9.970 ( -5.853 4.783 -0.816) 7.602 10.201 ( 0.263 0.752 2.697) 2.812 10.532 ( 0.648 0.490 1.010) 1.296 10.591 ( -0.183 -2.121 0.018) 2.129 23.013 ( -0.839 0.663 -0.212) 1.090 23.167 ( 0.510 -0.829 0.341) 1.032 23.698 ( -3.117 2.764 2.744) 4.989 23.874 ( -1.217 -3.800 1.249) 4.181 23.923 ( -0.591 0.989 -5.842) 5.955 24.149 ( 0.315 2.314 1.398) 2.722 24.253 ( 4.244 3.140 -2.479) 5.833 25.023 ( 0.275 -1.441 1.944) 2.435 ======================= Grid point 110 (71/105) ======================= q-point: (-0.60 -0.15 0.26) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( -3.159 -10.897 -10.447) 15.423 1.600 ( 5.450 -7.555 -12.364) 15.481 2.038 ( 3.607 2.374 4.349) 6.129 2.385 ( -0.329 -7.719 -0.466) 7.740 2.564 ( 2.566 -8.393 10.331) 13.555 2.705 ( -0.348 -5.496 6.986) 8.896 3.578 ( -1.976 3.283 0.437) 3.857 3.675 ( -4.729 3.687 1.738) 6.243 3.959 ( 4.227 3.470 -1.150) 5.588 4.197 ( 4.945 -1.476 5.709) 7.696 4.412 ( -3.458 -1.402 0.098) 3.733 4.461 ( 1.282 -0.618 2.150) 2.578 4.827 ( -4.623 -2.149 -8.450) 9.869 4.990 ( 1.360 -0.320 -14.602) 14.669 5.326 ( -3.611 1.156 -2.298) 4.434 5.411 ( 0.992 0.747 -0.060) 1.244 5.691 ( -0.549 3.860 11.064) 11.730 6.127 ( 2.060 -5.608 14.757) 15.920 7.607 ( 1.277 -2.699 -12.633) 12.981 8.050 ( -1.079 10.147 -0.320) 10.209 8.282 ( -3.707 -2.735 5.995) 7.561 8.863 ( -3.011 0.584 -2.858) 4.192 9.327 ( -2.044 13.794 -5.051) 14.831 9.872 ( -6.611 1.380 -0.881) 6.811 9.963 ( 2.024 1.614 -2.523) 3.614 10.288 ( 5.010 0.590 3.135) 5.939 10.512 ( 0.223 -2.263 -0.385) 2.306 10.573 ( 0.030 -0.683 1.771) 1.898 23.017 ( -0.206 0.844 -0.479) 0.992 23.158 ( -0.109 -0.450 0.796) 0.921 23.697 ( -1.757 2.216 2.825) 3.997 23.802 ( 1.709 -2.899 1.016) 3.515 23.952 ( -0.549 2.769 -5.530) 6.209 24.183 ( -0.253 1.009 1.645) 1.946 24.455 ( 4.271 5.632 -5.671) 9.062 24.927 ( -4.911 -2.682 3.493) 6.596 ======================= Grid point 111 (72/105) ======================= q-point: (-0.60 -0.15 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 6.865 -6.772 -13.239) 16.379 1.625 ( 9.847 -4.162 -9.044) 14.003 2.106 ( 0.320 -0.275 5.275) 5.291 2.192 ( -2.856 -5.307 0.902) 6.094 2.518 ( 5.330 -6.339 9.836) 12.859 2.637 ( 5.621 -3.466 8.503) 10.766 3.615 ( -1.526 3.010 -0.912) 3.496 3.674 ( -4.217 4.886 0.585) 6.481 4.009 ( 0.777 -3.488 -2.240) 4.218 4.253 ( -1.210 -0.635 -0.603) 1.494 4.307 ( 0.039 -1.101 4.455) 4.589 4.515 ( 1.869 2.344 1.003) 3.161 4.726 ( -2.383 1.969 -3.921) 4.993 5.047 ( 3.129 -2.692 -7.827) 8.849 5.234 ( -3.109 1.708 -5.943) 6.921 5.457 ( 2.203 -0.892 -2.867) 3.724 5.797 ( 0.425 4.550 12.973) 13.754 6.035 ( 0.821 -5.298 12.302) 13.420 7.559 ( -0.936 -1.586 -13.908) 14.029 8.121 ( -0.678 -1.419 12.259) 12.359 8.298 ( -4.385 11.419 -5.870) 13.568 8.732 ( -8.018 -0.015 -0.495) 8.034 9.523 ( -5.353 9.463 -7.582) 13.255 9.737 ( -8.237 3.607 0.371) 8.999 10.098 ( 6.778 -0.019 -4.710) 8.254 10.357 ( 1.720 -2.854 3.126) 4.569 10.491 ( 0.301 0.800 2.671) 2.804 10.541 ( 0.582 -2.249 0.361) 2.351 23.037 ( 0.345 0.660 -1.530) 1.702 23.145 ( -0.530 -0.061 1.721) 1.802 23.719 ( 0.240 1.562 1.082) 1.916 23.819 ( 3.972 -2.169 2.136) 5.005 24.008 ( -0.908 3.658 -5.515) 6.680 24.176 ( -2.240 0.912 0.882) 2.575 24.513 ( -5.150 -3.189 -6.151) 8.633 24.834 ( -0.614 3.775 4.815) 6.149 ======================= Grid point 112 (73/105) ======================= q-point: (-0.60 -0.15 0.49) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 9.905 -1.195 -13.488) 16.777 1.786 ( 8.713 -3.635 -4.265) 10.360 1.929 ( -9.011 -0.528 5.714) 10.683 2.265 ( 7.266 3.798 1.163) 8.281 2.553 ( 8.678 -2.722 9.345) 13.040 2.753 ( 7.388 -1.171 5.608) 9.349 3.638 ( 0.034 0.494 1.640) 1.713 3.682 ( -1.598 1.929 1.405) 2.872 3.915 ( -2.099 -3.040 -4.013) 5.454 4.239 ( -3.504 3.612 0.148) 5.035 4.264 ( -0.175 -2.607 6.576) 7.076 4.561 ( -0.629 -0.868 -0.449) 1.163 4.768 ( -0.114 4.661 -10.892) 11.848 5.042 ( 2.455 -0.906 -4.560) 5.258 5.306 ( 2.063 2.506 -7.880) 8.522 5.462 ( 0.462 -1.271 -2.234) 2.611 5.768 ( -3.640 -2.997 8.480) 9.702 6.054 ( 4.990 0.890 19.063) 19.725 7.539 ( 0.436 0.829 -13.641) 13.673 8.055 ( -6.092 0.396 4.737) 7.727 8.385 ( -0.772 1.509 -2.077) 2.681 8.665 ( -3.114 7.220 4.919) 9.275 9.380 ( -13.593 0.412 -5.105) 14.526 9.803 ( 0.006 6.606 -3.460) 7.457 10.143 ( -0.942 -3.197 -1.352) 3.597 10.266 ( 0.119 -5.053 -0.457) 5.076 10.515 ( 0.755 -0.072 2.707) 2.811 10.551 ( 1.825 0.327 0.891) 2.057 23.042 ( -0.240 -0.556 -1.831) 1.929 23.143 ( 0.058 0.604 1.939) 2.032 23.768 ( 2.143 -0.329 -0.005) 2.168 23.831 ( 0.971 -1.753 2.556) 3.248 24.006 ( -1.698 -2.273 -5.112) 5.846 24.173 ( -3.248 4.715 -1.547) 5.931 24.288 ( -5.223 -2.963 -1.262) 6.136 24.948 ( 1.125 4.128 2.968) 5.207 ======================= Grid point 119 (74/105) ======================= q-point: ( 0.17 -0.17 0.17) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 0.218 17.696 -0.000) 17.697 1.172 ( 17.855 16.702 0.000) 24.449 2.039 ( -4.929 20.216 -0.000) 20.808 2.535 ( -2.301 -0.278 -0.000) 2.318 3.027 ( -0.632 -8.941 0.000) 8.964 3.108 ( -0.596 -5.938 0.000) 5.968 3.600 ( -0.142 -3.164 0.000) 3.167 3.846 ( -0.700 0.493 -0.000) 0.856 4.045 ( -11.583 -4.004 -0.000) 12.255 4.114 ( 3.708 -1.713 0.000) 4.085 4.218 ( 2.621 0.005 0.000) 2.621 4.340 ( 4.683 -1.645 0.000) 4.964 4.654 ( 1.817 10.130 -0.000) 10.292 5.167 ( -3.724 -2.331 -0.000) 4.394 5.312 ( 0.206 6.536 -0.000) 6.540 5.526 ( 2.666 -1.990 0.000) 3.327 5.720 ( -6.089 -7.196 0.000) 9.427 6.249 ( 4.817 -7.885 0.000) 9.240 7.274 ( -1.000 15.151 -0.000) 15.184 7.911 ( 1.847 -7.002 0.000) 7.241 8.674 ( -2.724 4.291 -0.000) 5.082 8.757 ( 6.695 2.848 0.000) 7.275 9.030 ( 0.387 -15.497 0.000) 15.502 9.896 ( -6.173 -0.355 -0.000) 6.183 10.018 ( -2.399 0.492 -0.000) 2.449 10.074 ( 6.610 1.333 0.000) 6.743 10.401 ( -0.958 4.674 -0.000) 4.771 10.707 ( 0.185 -2.321 0.000) 2.328 22.981 ( -0.484 0.718 -0.000) 0.866 23.222 ( 0.365 -1.451 0.000) 1.497 23.549 ( -1.749 1.577 -0.000) 2.356 23.955 ( -2.321 -1.398 -0.000) 2.710 23.980 ( -0.400 2.567 -0.000) 2.598 24.147 ( 2.337 4.076 -0.000) 4.698 24.154 ( 0.350 -6.014 0.000) 6.024 25.062 ( 1.053 -1.157 0.000) 1.565 ======================= Grid point 120 (75/105) ======================= q-point: ( 0.17 -0.17 0.28) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 3.887 13.453 -0.000) 14.003 1.745 ( 10.758 7.846 0.000) 13.316 2.234 ( 1.392 -0.537 0.000) 1.492 2.544 ( -4.655 7.860 -0.000) 9.135 2.785 ( -2.018 -10.522 0.000) 10.714 2.878 ( -4.173 -9.570 0.000) 10.440 3.543 ( -0.410 -1.646 0.000) 1.697 3.644 ( -3.538 -7.740 0.000) 8.510 3.820 ( -2.924 1.458 -0.000) 3.268 4.333 ( 5.665 1.358 0.000) 5.825 4.338 ( 6.104 2.577 0.000) 6.626 4.421 ( 4.715 -1.815 0.000) 5.052 4.918 ( -0.189 13.569 -0.000) 13.570 4.982 ( -10.607 -0.945 -0.000) 10.649 5.404 ( -0.570 0.115 -0.000) 0.581 5.405 ( -7.549 -6.465 -0.000) 9.938 5.502 ( 1.572 -1.014 0.000) 1.871 6.205 ( 5.104 -7.280 0.000) 8.891 7.550 ( -1.973 14.316 -0.000) 14.451 7.832 ( 1.265 -3.295 0.000) 3.530 8.685 ( -1.693 -15.974 0.000) 16.064 8.755 ( -3.709 8.023 -0.000) 8.839 8.912 ( 1.747 3.991 -0.000) 4.356 9.740 ( -9.458 1.549 -0.000) 9.584 10.009 ( 2.713 -0.782 0.000) 2.823 10.231 ( 6.103 0.471 0.000) 6.121 10.487 ( 0.556 3.668 -0.000) 3.710 10.650 ( -0.215 -2.912 0.000) 2.920 22.986 ( -0.060 0.434 -0.000) 0.438 23.194 ( -0.382 -1.145 0.000) 1.207 23.549 ( -1.466 2.044 -0.000) 2.516 23.914 ( 1.898 -2.406 0.000) 3.064 24.036 ( -1.260 -3.900 0.000) 4.099 24.058 ( 1.771 3.446 -0.000) 3.875 24.301 ( 3.517 4.211 -0.000) 5.487 24.995 ( -4.584 -1.394 -0.000) 4.791 ======================= Grid point 121 (76/105) ======================= q-point: ( 0.17 -0.17 0.39) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 3.426 5.548 -0.000) 6.520 1.885 ( 3.392 -8.075 0.000) 8.758 2.192 ( 4.132 -4.752 0.000) 6.297 2.485 ( -7.787 -9.722 0.000) 12.456 2.591 ( -3.951 5.635 -0.000) 6.882 2.664 ( 1.646 -5.603 0.000) 5.840 3.497 ( -1.879 -2.219 0.000) 2.908 3.536 ( 1.549 0.378 0.000) 1.594 3.944 ( 4.442 7.239 -0.000) 8.493 4.370 ( -4.446 -2.479 -0.000) 5.090 4.410 ( -1.676 0.881 -0.000) 1.893 4.456 ( 10.399 -8.792 0.000) 13.618 4.727 ( -12.251 1.806 -0.000) 12.383 5.206 ( 1.506 11.804 -0.000) 11.900 5.248 ( -2.600 2.743 -0.000) 3.780 5.297 ( -4.383 -2.964 -0.000) 5.291 5.566 ( 5.580 -1.759 0.000) 5.851 6.135 ( 1.574 -6.647 0.000) 6.831 7.796 ( -1.249 12.750 -0.000) 12.811 7.833 ( 2.642 -0.685 0.000) 2.730 8.311 ( -3.417 -14.234 0.000) 14.638 8.714 ( -11.345 2.937 -0.000) 11.719 9.093 ( 0.828 10.972 -0.000) 11.003 9.569 ( -11.074 2.503 -0.000) 11.353 10.121 ( 7.620 0.819 0.000) 7.664 10.341 ( 4.159 -0.413 0.000) 4.180 10.559 ( 0.661 1.817 -0.000) 1.933 10.581 ( -0.294 -3.220 0.000) 3.233 23.004 ( 0.769 0.658 0.000) 1.012 23.162 ( -0.792 -0.807 0.000) 1.130 23.585 ( 0.392 2.677 -0.000) 2.706 23.924 ( 4.815 -3.449 0.000) 5.923 23.951 ( -2.856 -0.120 -0.000) 2.858 24.172 ( 3.360 1.356 0.000) 3.624 24.457 ( 1.434 5.905 -0.000) 6.076 24.819 ( -7.822 -2.948 -0.000) 8.359 ======================= Grid point 122 (77/105) ======================= q-point: ( 0.17 0.83 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 3.711 -6.249 0.000) 7.268 1.864 ( 2.580 -0.881 0.000) 2.727 2.100 ( -9.716 -7.909 -0.000) 12.528 2.209 ( 5.775 -3.260 0.000) 6.632 2.624 ( 2.884 -0.900 0.000) 3.021 2.698 ( 5.081 0.770 0.000) 5.139 3.468 ( -2.069 3.269 -0.000) 3.869 3.625 ( 4.381 1.635 0.000) 4.677 4.134 ( -0.173 2.495 -0.000) 2.501 4.201 ( -5.167 -2.191 -0.000) 5.612 4.330 ( -0.598 -8.964 0.000) 8.984 4.416 ( -0.706 5.227 -0.000) 5.274 4.681 ( 0.122 3.278 -0.000) 3.281 5.097 ( -5.233 -4.084 -0.000) 6.638 5.340 ( 0.103 5.853 -0.000) 5.854 5.482 ( 0.857 10.380 -0.000) 10.415 5.653 ( 8.636 -3.840 0.000) 9.451 5.983 ( -2.482 -6.869 0.000) 7.304 7.892 ( 2.809 -0.203 0.000) 2.816 7.937 ( -2.408 -7.086 0.000) 7.484 8.076 ( -1.100 8.416 -0.000) 8.487 8.499 ( -11.300 1.778 -0.000) 11.439 9.356 ( 0.458 12.309 -0.000) 12.317 9.379 ( -11.771 2.032 -0.000) 11.945 10.314 ( 6.836 2.031 0.000) 7.131 10.364 ( 0.772 -2.723 0.000) 2.830 10.495 ( -1.467 -3.722 0.000) 4.001 10.596 ( 1.273 0.188 0.000) 1.287 23.047 ( 1.426 1.209 0.000) 1.869 23.125 ( -1.166 -0.862 -0.000) 1.451 23.680 ( 2.674 3.264 -0.000) 4.220 23.895 ( -3.863 0.842 -0.000) 3.954 23.973 ( 4.672 -1.376 0.000) 4.870 24.217 ( 2.650 -3.364 0.000) 4.283 24.560 ( -8.092 -5.347 -0.000) 9.699 24.616 ( -0.435 8.480 -0.000) 8.491 ======================= Grid point 124 (78/105) ======================= q-point: ( 0.17 -0.17 -0.39) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( -14.280 -4.844 -0.000) 15.080 1.705 ( -3.824 -3.438 -0.000) 5.142 2.026 ( 6.760 -0.202 0.000) 6.763 2.374 ( 11.550 2.770 0.000) 11.878 2.724 ( 9.651 -1.395 0.000) 9.751 2.823 ( 2.376 1.173 0.000) 2.650 3.518 ( -1.584 4.396 -0.000) 4.673 3.745 ( 6.344 -1.797 0.000) 6.594 4.060 ( -6.884 1.069 -0.000) 6.967 4.092 ( -1.365 -1.767 0.000) 2.233 4.236 ( 4.127 -3.321 0.000) 5.297 4.477 ( -3.942 1.088 -0.000) 4.089 4.761 ( -1.816 5.097 -0.000) 5.411 5.023 ( 0.049 4.294 -0.000) 4.295 5.412 ( -1.858 1.839 -0.000) 2.614 5.642 ( -0.227 4.257 -0.000) 4.263 5.770 ( -3.860 -6.607 0.000) 7.652 5.790 ( 11.108 -2.556 0.000) 11.398 7.744 ( -1.281 -3.954 0.000) 4.156 7.850 ( -8.632 0.341 -0.000) 8.639 8.302 ( 0.687 10.589 -0.000) 10.611 8.445 ( 4.609 1.503 0.000) 4.847 9.165 ( -10.860 0.132 -0.000) 10.861 9.610 ( 0.242 11.266 -0.000) 11.268 10.270 ( -1.372 -5.029 0.000) 5.213 10.352 ( -3.150 -5.352 0.000) 6.210 10.454 ( 2.640 1.424 0.000) 3.000 10.625 ( 1.849 -0.556 0.000) 1.931 23.075 ( -1.440 -1.244 -0.000) 1.902 23.108 ( 1.616 1.497 0.000) 2.203 23.803 ( -5.053 -1.027 -0.000) 5.156 23.826 ( 4.705 3.158 0.000) 5.667 24.047 ( 1.413 1.642 -0.000) 2.166 24.151 ( 0.848 -5.952 0.000) 6.012 24.302 ( -4.671 -5.590 0.000) 7.284 24.788 ( -0.179 8.516 -0.000) 8.518 ======================= Grid point 125 (79/105) ======================= q-point: ( 0.17 -0.17 -0.28) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -17.685 5.367 -0.000) 18.482 1.456 ( -12.716 -3.137 -0.000) 13.097 2.175 ( 4.951 0.653 0.000) 4.994 2.737 ( 13.641 4.249 0.000) 14.288 2.749 ( -7.211 -4.052 -0.000) 8.271 2.939 ( 9.876 0.914 0.000) 9.918 3.563 ( -0.146 1.451 -0.000) 1.458 3.809 ( 6.879 -4.606 0.000) 8.279 4.000 ( -6.111 6.514 -0.000) 8.932 4.083 ( 2.342 1.548 0.000) 2.808 4.258 ( 8.361 -10.879 0.000) 13.721 4.367 ( -4.307 -0.701 -0.000) 4.364 4.776 ( -10.025 7.311 -0.000) 12.407 5.154 ( 0.904 3.423 -0.000) 3.540 5.381 ( -2.752 2.117 -0.000) 3.472 5.560 ( -3.902 -5.247 0.000) 6.539 5.692 ( 4.016 -2.405 0.000) 4.681 5.994 ( 9.583 1.592 0.000) 9.715 7.596 ( -14.582 0.059 -0.000) 14.582 7.748 ( 3.594 1.603 0.000) 3.935 8.531 ( 0.327 10.295 -0.000) 10.300 8.693 ( 14.171 1.322 0.000) 14.233 8.936 ( -8.810 -2.476 -0.000) 9.151 9.829 ( 0.383 8.851 -0.000) 8.859 10.127 ( -1.174 -5.570 0.000) 5.692 10.154 ( -3.548 -6.063 0.000) 7.025 10.479 ( -1.398 -0.139 -0.000) 1.405 10.657 ( 2.180 -0.179 0.000) 2.187 23.020 ( -1.215 -1.220 0.000) 1.722 23.171 ( 1.605 1.289 0.000) 2.059 23.659 ( -4.330 -2.517 -0.000) 5.009 23.993 ( 6.206 0.709 0.000) 6.247 24.036 ( 0.168 -4.377 0.000) 4.380 24.054 ( -3.119 0.085 -0.000) 3.120 24.174 ( -1.346 -0.578 -0.000) 1.465 24.954 ( 0.890 6.354 -0.000) 6.416 ======================= Grid point 140 (80/105) ======================= q-point: (-0.31 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 5.579 -2.449 -18.578) 19.551 0.919 ( -7.426 -10.273 -15.531) 20.047 1.575 ( 1.232 -14.876 -21.881) 26.487 2.395 ( 0.035 4.292 10.270) 11.131 2.545 ( 0.222 -4.167 18.097) 18.571 2.621 ( -0.062 -7.083 12.996) 14.801 3.721 ( 0.125 3.638 2.205) 4.256 3.949 ( -2.453 3.373 -3.949) 5.744 4.046 ( 2.453 -3.306 -6.765) 7.919 4.234 ( 3.731 2.394 1.436) 4.660 4.267 ( -2.081 -4.366 -0.090) 4.837 4.317 ( -1.187 -3.136 5.892) 6.780 4.777 ( -0.551 3.206 -5.400) 6.304 4.798 ( -0.442 1.061 -4.232) 4.385 5.203 ( 0.233 -7.043 -3.495) 7.866 5.317 ( 0.309 1.049 -0.186) 1.109 6.144 ( -0.607 2.814 13.491) 13.795 6.215 ( 0.551 -3.991 14.725) 15.266 7.585 ( 0.170 14.800 -5.782) 15.890 8.349 ( 0.034 0.229 8.279) 8.283 8.573 ( -0.103 12.315 -9.833) 15.759 8.797 ( 0.126 -1.108 -2.869) 3.078 9.418 ( -0.327 -14.033 -9.064) 16.709 9.751 ( 0.184 8.896 -6.775) 11.183 10.086 ( -0.751 -1.127 -2.574) 2.909 10.139 ( 0.577 -4.101 -2.216) 4.697 10.621 ( 0.259 2.332 6.338) 6.759 10.695 ( -0.255 5.552 3.345) 6.487 22.998 ( -0.001 -0.043 -1.932) 1.933 23.219 ( -0.016 0.705 2.367) 2.470 23.748 ( 0.255 -0.462 3.273) 3.315 23.773 ( -0.404 -2.560 3.863) 4.652 24.084 ( -0.889 10.671 -8.623) 13.749 24.227 ( 0.612 1.032 -4.908) 5.053 24.459 ( 0.774 3.213 -4.165) 5.317 24.955 ( -0.304 -4.583 4.663) 6.545 ======================= Grid point 145 (81/105) ======================= q-point: ( 0.69 -0.19 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( -5.046 4.896 1.417) 7.173 1.981 ( 2.294 -2.529 -1.684) 3.808 2.161 ( -6.982 3.832 2.722) 8.417 2.333 ( 2.653 2.861 -3.031) 4.941 2.549 ( 0.946 -3.153 0.572) 3.341 2.709 ( 5.706 -5.676 -0.418) 8.059 3.563 ( -0.966 1.551 -0.894) 2.034 3.609 ( -0.065 -0.760 -0.064) 0.765 4.119 ( -2.383 5.242 0.659) 5.796 4.240 ( -2.705 -4.410 0.380) 5.187 4.256 ( 2.646 0.215 -0.014) 2.655 4.351 ( 7.019 -5.144 -0.162) 8.704 4.849 ( -7.355 9.737 -3.570) 12.714 5.003 ( -7.867 -5.817 3.624) 10.434 5.057 ( 6.146 6.154 0.868) 8.740 5.241 ( 5.961 -7.022 -0.133) 9.212 5.977 ( -2.510 2.229 -2.888) 4.428 6.127 ( 4.079 -3.925 1.492) 5.854 7.774 ( -6.917 8.942 2.395) 11.556 8.011 ( -8.255 -0.581 -0.863) 8.320 8.093 ( 10.016 -2.109 0.569) 10.251 8.281 ( 6.627 -7.662 -1.987) 10.323 9.087 ( -2.292 2.110 1.589) 3.497 9.243 ( 5.052 -4.852 -0.774) 7.047 10.357 ( -3.383 2.949 0.333) 4.501 10.454 ( 1.575 -0.834 0.047) 1.782 10.543 ( -1.434 0.797 0.249) 1.659 10.585 ( 0.840 -0.563 -0.470) 1.116 23.065 ( -1.056 1.060 0.085) 1.499 23.110 ( 1.045 -1.056 -0.104) 1.489 23.696 ( -1.278 1.396 0.672) 2.009 23.774 ( 2.264 -2.435 -0.613) 3.380 24.232 ( -2.872 2.784 -2.839) 4.905 24.296 ( -1.606 -0.676 2.255) 2.850 24.336 ( -1.475 4.392 1.182) 4.782 24.543 ( 5.087 -5.569 -0.487) 7.559 ======================= Grid point 149 (82/105) ======================= q-point: (-0.54 -0.21 0.21) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 2.865 -9.343 -14.373) 17.380 1.663 ( -7.097 -9.072 -8.306) 14.200 1.965 ( 3.132 5.176 5.837) 8.407 2.346 ( 3.485 -8.654 0.807) 9.364 2.530 ( 0.502 -10.292 10.377) 14.623 2.724 ( -1.369 -6.866 5.642) 8.992 3.615 ( -1.595 1.695 1.635) 2.844 3.726 ( 0.750 2.954 0.180) 3.053 3.900 ( 1.143 4.848 -0.698) 5.030 4.170 ( -2.862 -1.033 7.999) 8.559 4.358 ( 5.519 2.638 -0.653) 6.152 4.512 ( -3.495 -1.553 0.001) 3.825 4.870 ( 3.089 -1.127 -15.714) 16.054 4.981 ( -2.829 -4.588 -6.343) 8.324 5.355 ( 0.919 1.571 -4.043) 4.434 5.429 ( -1.860 -0.995 -0.650) 2.207 5.713 ( -1.733 3.999 9.149) 10.134 6.082 ( 1.821 -5.466 18.760) 19.625 7.573 ( 1.954 -0.867 -13.162) 13.334 8.062 ( 0.002 7.398 2.822) 7.918 8.357 ( -3.155 0.447 1.655) 3.591 8.824 ( 6.197 1.146 0.733) 6.345 9.367 ( -1.481 14.289 -4.848) 15.161 9.873 ( 0.959 -2.282 -6.349) 6.814 10.076 ( -5.502 5.118 1.316) 7.629 10.203 ( 1.448 -0.544 1.326) 2.037 10.509 ( -0.073 -2.143 -0.210) 2.155 10.567 ( 0.624 -0.572 2.880) 3.002 23.027 ( -0.713 0.673 -1.061) 1.445 23.155 ( 0.401 -0.333 1.293) 1.394 23.738 ( -1.974 0.544 1.790) 2.719 23.801 ( -1.145 -2.763 2.023) 3.611 23.969 ( -1.196 3.346 -6.244) 7.184 24.197 ( -1.040 2.501 0.398) 2.737 24.342 ( 6.010 5.280 -3.684) 8.808 24.987 ( -0.572 -2.139 3.218) 3.906 ======================= Grid point 150 (83/105) ======================= q-point: (-0.54 -0.21 0.32) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -1.889 -9.321 -13.103) 16.191 1.444 ( 7.249 -6.947 -15.126) 18.155 2.063 ( 2.865 -0.045 6.773) 7.354 2.225 ( -0.164 -7.719 -1.583) 7.881 2.399 ( 5.706 -6.949 12.175) 15.135 2.564 ( 1.442 -6.959 8.677) 11.216 3.643 ( -1.224 2.232 -2.206) 3.368 3.800 ( -5.877 8.073 -0.565) 10.002 3.985 ( 0.461 -0.577 2.664) 2.764 4.219 ( 4.138 2.671 3.430) 6.002 4.338 ( -3.577 -4.177 -1.293) 5.649 4.457 ( 3.768 -1.010 1.466) 4.168 4.792 ( -3.760 -0.439 -3.672) 5.274 4.960 ( 4.368 -2.385 -10.794) 11.886 5.317 ( -3.624 -1.720 -1.613) 4.324 5.410 ( 2.034 -0.936 -3.323) 4.007 5.791 ( -0.108 4.768 11.780) 12.709 6.013 ( 1.428 -5.015 13.507) 14.478 7.590 ( -1.523 1.424 -12.629) 12.800 8.126 ( -0.036 -0.201 11.573) 11.575 8.405 ( -5.352 11.356 -4.642) 13.385 8.861 ( -3.299 -0.844 -2.587) 4.277 9.599 ( -2.799 11.528 -6.583) 13.567 9.860 ( 0.475 -1.702 -6.400) 6.639 10.022 ( -3.483 2.978 -1.226) 4.744 10.288 ( 4.508 -0.927 3.080) 5.538 10.483 ( 0.669 -0.279 2.278) 2.391 10.546 ( -0.820 -1.470 2.841) 3.303 23.034 ( -0.099 0.727 -1.600) 1.760 23.154 ( -0.252 0.059 1.852) 1.870 23.725 ( -0.527 0.233 2.519) 2.584 23.751 ( 2.045 -1.996 1.326) 3.151 24.036 ( -1.750 5.311 -6.830) 8.827 24.218 ( -1.779 2.463 0.931) 3.178 24.551 ( 1.935 2.889 -7.083) 7.890 24.874 ( -3.171 -1.967 5.877) 6.961 ======================= Grid point 151 (84/105) ======================= q-point: (-0.54 -0.21 0.43) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 8.437 -1.594 -16.705) 18.782 1.556 ( 12.130 -3.424 -8.740) 15.338 2.052 ( -2.536 -4.439 4.316) 6.691 2.149 ( 4.351 1.659 2.223) 5.160 2.391 ( 6.524 -5.199 10.807) 13.652 2.584 ( 8.076 -1.739 7.883) 11.419 3.656 ( -1.031 1.105 -2.001) 2.507 3.764 ( -6.950 3.242 1.860) 7.892 3.978 ( -3.072 1.352 -1.048) 3.516 4.257 ( 0.075 -4.119 7.078) 8.190 4.278 ( 0.638 2.812 -1.957) 3.485 4.514 ( 4.132 -2.144 -3.911) 6.080 4.792 ( -1.457 3.471 -4.188) 5.631 4.972 ( 3.693 -4.159 -4.814) 7.355 5.281 ( 0.321 3.283 -4.639) 5.693 5.430 ( 2.536 -1.813 -3.244) 4.499 5.844 ( -2.905 -0.630 10.642) 11.049 5.962 ( 3.371 -0.819 15.106) 15.499 7.567 ( -3.208 1.765 -12.950) 13.457 8.111 ( -0.909 0.305 11.670) 11.710 8.496 ( -7.577 5.759 -8.127) 12.515 8.742 ( -4.215 2.328 2.531) 5.440 9.651 ( -11.620 2.650 -6.804) 13.723 9.800 ( 0.604 1.903 -5.784) 6.119 10.112 ( 3.122 1.912 -2.365) 4.359 10.274 ( -0.123 -4.908 1.524) 5.141 10.491 ( 1.001 -1.681 2.573) 3.232 10.530 ( 0.267 1.787 3.784) 4.193 23.044 ( -0.014 0.003 -2.255) 2.255 23.148 ( -0.470 0.321 2.443) 2.508 23.729 ( 1.411 -0.394 0.975) 1.760 23.782 ( 3.172 -1.506 2.823) 4.506 24.065 ( -3.834 1.597 -6.104) 7.383 24.238 ( -2.725 3.966 -1.788) 5.133 24.427 ( -7.466 -3.228 -3.245) 8.758 24.912 ( 2.400 2.812 3.997) 5.445 ======================= Grid point 160 (85/105) ======================= q-point: ( 0.22 -0.22 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 0.594 14.046 -0.000) 14.059 1.491 ( 12.643 13.692 -0.000) 18.637 2.198 ( 1.585 -3.603 0.000) 3.936 2.649 ( -5.171 9.235 -0.000) 10.584 2.793 ( 1.082 -12.742 0.000) 12.788 2.938 ( -1.301 -10.434 0.000) 10.515 3.564 ( -1.086 -0.091 -0.000) 1.089 3.720 ( -3.865 -8.026 0.000) 8.908 3.983 ( -11.479 -3.413 -0.000) 11.975 4.173 ( 7.044 -4.280 0.000) 8.242 4.176 ( 8.140 6.167 0.000) 10.213 4.375 ( 1.168 4.499 -0.000) 4.648 4.899 ( 3.306 12.234 -0.000) 12.673 5.148 ( -4.446 0.128 -0.000) 4.448 5.412 ( 0.012 2.533 -0.000) 2.533 5.488 ( -0.737 -1.185 0.000) 1.396 5.569 ( -7.771 -6.908 -0.000) 10.397 6.084 ( 5.886 -7.744 0.000) 9.726 7.586 ( -1.178 14.654 -0.000) 14.701 7.794 ( 2.338 -4.057 0.000) 4.682 8.704 ( -0.183 -15.423 0.000) 15.424 8.734 ( 7.403 1.861 0.000) 7.633 8.885 ( -1.491 9.247 -0.000) 9.367 9.905 ( -4.441 1.171 -0.000) 4.593 10.022 ( -3.644 -0.002 -0.000) 3.644 10.105 ( 4.123 1.715 0.000) 4.466 10.479 ( 0.161 2.838 -0.000) 2.843 10.654 ( -0.143 -2.766 0.000) 2.770 22.997 ( -0.901 0.793 -0.000) 1.201 23.192 ( 0.598 -1.424 0.000) 1.544 23.598 ( -2.967 3.008 -0.000) 4.225 23.925 ( -2.832 -1.874 -0.000) 3.396 24.041 ( 0.735 -4.151 0.000) 4.215 24.044 ( -0.337 3.417 -0.000) 3.434 24.219 ( 3.880 3.017 0.000) 4.915 25.034 ( 1.022 -1.530 0.000) 1.840 ======================= Grid point 161 (86/105) ======================= q-point: ( 0.22 -0.22 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 2.588 7.095 -0.000) 7.553 1.813 ( 3.514 -1.779 0.000) 3.939 2.105 ( 4.000 -7.911 0.000) 8.865 2.568 ( 0.651 -9.827 0.000) 9.849 2.662 ( -2.004 -11.109 0.000) 11.289 2.682 ( -4.264 2.254 -0.000) 4.823 3.542 ( -2.197 1.912 -0.000) 2.913 3.544 ( -2.167 -1.331 -0.000) 2.543 3.887 ( 0.068 5.270 -0.000) 5.270 4.237 ( 9.903 -7.063 0.000) 12.164 4.393 ( 3.270 2.263 0.000) 3.977 4.443 ( -2.386 0.691 -0.000) 2.484 4.972 ( -10.503 -1.419 -0.000) 10.598 5.192 ( 0.780 11.897 -0.000) 11.922 5.335 ( -5.618 0.554 -0.000) 5.646 5.380 ( -3.810 -1.797 -0.000) 4.212 5.465 ( 3.648 -2.746 0.000) 4.566 6.060 ( 5.370 -6.552 0.000) 8.471 7.788 ( 1.970 -0.999 0.000) 2.209 7.836 ( -2.080 12.647 -0.000) 12.817 8.371 ( -2.450 -13.353 0.000) 13.576 8.862 ( -1.664 2.468 -0.000) 2.976 9.091 ( -0.796 12.727 -0.000) 12.752 9.794 ( -10.048 3.504 -0.000) 10.641 9.999 ( 2.894 0.018 0.000) 2.894 10.236 ( 5.683 0.060 0.000) 5.683 10.542 ( 0.958 1.594 -0.000) 1.860 10.586 ( -0.200 -3.215 0.000) 3.221 22.999 ( -0.318 0.841 -0.000) 0.899 23.171 ( -0.072 -1.101 0.000) 1.104 23.604 ( -2.079 3.016 -0.000) 3.663 23.857 ( 1.477 -3.166 0.000) 3.493 23.994 ( -1.223 0.051 -0.000) 1.224 24.119 ( 1.540 2.119 -0.000) 2.619 24.397 ( 4.278 5.334 -0.000) 6.838 24.952 ( -4.557 -2.745 -0.000) 5.320 ======================= Grid point 162 (87/105) ======================= q-point: (-0.78 -0.22 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 3.340 -9.152 0.000) 9.742 1.809 ( 2.352 -0.419 0.000) 2.389 2.092 ( 5.634 -4.464 0.000) 7.188 2.299 ( -8.042 -8.061 0.000) 11.387 2.564 ( 7.309 -3.923 0.000) 8.295 2.596 ( -0.225 -4.832 0.000) 4.837 3.531 ( -3.429 4.770 -0.000) 5.875 3.574 ( -0.006 3.229 -0.000) 3.229 4.103 ( 3.251 6.872 -0.000) 7.602 4.249 ( 5.811 -8.895 0.000) 10.625 4.317 ( -3.972 -3.286 -0.000) 5.155 4.435 ( -0.765 2.052 -0.000) 2.190 4.755 ( -6.592 0.608 -0.000) 6.620 5.208 ( -4.889 -4.087 -0.000) 6.373 5.354 ( -1.609 6.210 -0.000) 6.415 5.445 ( 1.578 7.840 -0.000) 7.997 5.505 ( 6.000 -2.299 0.000) 6.426 5.999 ( 1.096 -6.452 0.000) 6.544 7.828 ( 2.560 0.300 0.000) 2.578 7.974 ( -1.101 -3.262 0.000) 3.443 8.135 ( -4.283 5.399 -0.000) 6.891 8.748 ( -10.882 0.532 -0.000) 10.895 9.359 ( -0.768 13.789 -0.000) 13.810 9.635 ( -12.400 3.528 -0.000) 12.892 10.151 ( 8.206 2.058 0.000) 8.460 10.321 ( 3.362 -1.657 0.000) 3.749 10.515 ( -0.496 -3.045 0.000) 3.085 10.573 ( 1.025 -0.513 0.000) 1.146 23.025 ( 0.613 1.388 -0.000) 1.517 23.143 ( -0.583 -0.974 0.000) 1.135 23.648 ( 0.329 3.123 -0.000) 3.140 23.856 ( 4.232 -3.057 0.000) 5.221 23.988 ( -2.952 3.627 -0.000) 4.676 24.169 ( 1.868 -1.265 0.000) 2.256 24.602 ( 2.018 7.666 -0.000) 7.927 24.733 ( -8.080 -5.340 -0.000) 9.686 ======================= Grid point 164 (88/105) ======================= q-point: ( 0.22 0.78 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 5.248 -2.164 0.000) 5.677 1.830 ( 0.460 -1.454 0.000) 1.525 1.976 ( -6.964 -4.482 -0.000) 8.282 2.170 ( 8.081 -0.217 0.000) 8.084 2.538 ( 6.988 -5.574 0.000) 8.939 2.706 ( 8.317 -0.133 0.000) 8.318 3.572 ( -3.213 5.332 -0.000) 6.225 3.643 ( 2.711 -0.164 0.000) 2.716 4.139 ( -2.834 -1.581 -0.000) 3.245 4.160 ( 2.449 -7.105 0.000) 7.515 4.195 ( -4.611 1.731 -0.000) 4.926 4.533 ( -0.918 4.488 -0.000) 4.581 4.770 ( 0.503 5.612 -0.000) 5.634 5.054 ( -2.932 0.526 -0.000) 2.979 5.440 ( -1.044 3.315 -0.000) 3.475 5.552 ( 8.728 -5.341 0.000) 10.233 5.656 ( 1.589 6.239 -0.000) 6.438 5.836 ( -2.483 -7.256 0.000) 7.669 7.789 ( -2.753 -4.832 0.000) 5.561 7.901 ( 2.302 1.049 0.000) 2.530 8.312 ( -1.572 12.197 -0.000) 12.298 8.511 ( -9.498 -0.800 -0.000) 9.532 9.421 ( -13.362 1.636 -0.000) 13.461 9.614 ( -0.723 12.108 -0.000) 12.129 10.286 ( -0.052 -4.855 0.000) 4.855 10.341 ( 5.276 -0.661 0.000) 5.318 10.434 ( -1.670 -0.948 -0.000) 1.920 10.583 ( 2.097 -1.312 0.000) 2.473 23.078 ( 1.220 1.702 -0.000) 2.094 23.102 ( -1.110 -1.333 0.000) 1.735 23.745 ( 2.983 2.694 0.000) 4.019 23.856 ( 0.894 -3.303 0.000) 3.421 24.040 ( -1.864 6.304 -0.000) 6.574 24.137 ( 0.370 -3.836 0.000) 3.853 24.430 ( -7.487 -6.813 -0.000) 10.123 24.787 ( 0.510 7.488 -0.000) 7.505 ======================= Grid point 166 (89/105) ======================= q-point: ( 0.22 -0.22 -0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( -14.518 3.376 -0.000) 14.905 1.656 ( -5.983 -1.188 -0.000) 6.100 2.023 ( 8.531 0.165 0.000) 8.532 2.451 ( 13.347 4.053 0.000) 13.949 2.691 ( 13.103 -1.013 0.000) 13.142 2.811 ( 1.784 -1.948 0.000) 2.641 3.599 ( -2.942 2.571 -0.000) 3.907 3.673 ( 5.285 -4.267 0.000) 6.792 4.053 ( 0.310 -1.419 0.000) 1.453 4.071 ( 0.750 -3.887 0.000) 3.959 4.189 ( -2.697 2.460 -0.000) 3.650 4.476 ( -5.477 -0.332 -0.000) 5.487 4.923 ( -3.523 9.514 -0.000) 10.145 5.135 ( 1.222 4.378 -0.000) 4.545 5.429 ( -2.320 0.061 -0.000) 2.321 5.590 ( 5.799 -6.014 0.000) 8.354 5.626 ( -2.571 -7.091 0.000) 7.543 5.829 ( 5.859 4.169 0.000) 7.191 7.713 ( -0.073 0.541 -0.000) 0.546 7.864 ( -9.733 0.713 -0.000) 9.759 8.450 ( 7.443 -0.881 0.000) 7.495 8.538 ( -1.032 11.894 -0.000) 11.939 9.156 ( -12.296 -1.112 -0.000) 12.346 9.828 ( -0.365 9.252 -0.000) 9.259 10.148 ( -0.883 -6.497 0.000) 6.557 10.230 ( -3.325 -6.134 0.000) 6.977 10.487 ( 0.608 1.599 -0.000) 1.711 10.608 ( 2.542 -0.873 0.000) 2.688 23.045 ( -1.237 -1.546 0.000) 1.980 23.140 ( 1.435 1.446 -0.000) 2.038 23.748 ( -3.615 -3.729 0.000) 5.194 23.872 ( 5.208 0.842 0.000) 5.276 24.044 ( -0.918 -3.678 0.000) 3.791 24.121 ( -3.187 3.415 -0.000) 4.671 24.207 ( -2.572 -1.796 -0.000) 3.137 24.935 ( 0.945 5.317 -0.000) 5.400 ======================= Grid point 182 (90/105) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 0.000 0.000 -17.363) 17.363 0.802 ( 0.000 0.000 -17.363) 17.363 1.396 ( 0.000 0.000 -28.281) 28.281 2.484 ( -0.000 -0.000 4.713) 4.713 2.499 ( -0.000 -0.000 18.740) 18.740 2.499 ( -0.000 -0.000 18.740) 18.740 3.783 ( -0.000 -0.000 5.054) 5.054 3.972 ( 0.000 0.000 -10.196) 10.196 3.972 ( 0.000 0.000 -10.196) 10.196 4.247 ( -0.000 -0.000 7.900) 7.900 4.267 ( -0.000 -0.000 1.385) 1.385 4.267 ( -0.000 -0.000 1.385) 1.385 4.815 ( 0.000 0.000 -4.480) 4.480 4.815 ( 0.000 0.000 -4.480) 4.480 5.115 ( 0.000 0.000 -5.491) 5.491 5.328 ( -0.000 -0.000 1.157) 1.157 6.172 ( -0.000 -0.000 14.076) 14.076 6.172 ( -0.000 -0.000 14.076) 14.076 7.776 ( -0.000 -0.000 4.090) 4.090 8.351 ( -0.000 -0.000 8.117) 8.117 8.780 ( 0.000 0.000 -3.017) 3.017 8.780 ( 0.000 0.000 -3.017) 3.017 9.178 ( 0.000 0.000 -21.898) 21.898 9.865 ( 0.000 0.000 -6.893) 6.893 10.075 ( 0.000 0.000 -2.471) 2.471 10.075 ( 0.000 0.000 -2.471) 2.471 10.633 ( -0.000 -0.000 7.246) 7.246 10.780 ( -0.000 -0.000 7.109) 7.109 22.997 ( 0.000 0.000 -2.004) 2.004 23.227 ( -0.000 -0.000 2.462) 2.462 23.743 ( -0.000 -0.000 3.475) 3.475 23.743 ( -0.000 -0.000 3.475) 3.475 24.238 ( 0.000 0.000 -5.165) 5.165 24.238 ( 0.000 0.000 -5.165) 5.165 24.490 ( 0.000 0.000 -4.000) 4.000 24.883 ( -0.000 -0.000 3.407) 3.407 ======================= Grid point 191 (91/105) ======================= q-point: (-0.49 -0.26 0.26) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 3.629 -8.499 -17.235) 19.556 1.445 ( -6.766 -11.261 -11.310) 17.335 2.013 ( 1.058 -1.248 5.747) 5.975 2.203 ( 2.517 -4.210 -1.090) 5.024 2.328 ( -0.066 -8.677 13.527) 16.071 2.559 ( -0.637 -8.188 7.415) 11.065 3.662 ( -0.440 1.881 -2.140) 2.883 3.820 ( 2.363 6.491 -0.088) 6.909 4.028 ( 0.136 6.230 2.291) 6.640 4.159 ( -2.105 0.261 6.649) 6.980 4.362 ( 4.744 -2.387 -0.562) 5.341 4.436 ( -4.877 -4.710 -3.978) 7.861 4.863 ( 1.690 -0.039 -6.951) 7.154 4.886 ( -2.029 -3.619 -4.987) 6.487 5.358 ( 3.035 -1.154 -4.303) 5.391 5.382 ( -2.408 -3.515 -1.490) 4.513 5.808 ( -1.632 4.334 10.411) 11.394 5.980 ( 1.592 -4.073 15.380) 15.990 7.601 ( 0.798 3.668 -11.975) 12.550 8.122 ( 0.462 0.604 11.292) 11.317 8.503 ( -3.477 10.772 -5.911) 12.770 8.841 ( 4.809 0.411 -0.120) 4.828 9.651 ( -1.945 12.002 -6.044) 13.578 9.818 ( 1.051 -2.812 -9.819) 10.267 10.154 ( -6.388 0.842 -0.331) 6.452 10.187 ( 4.616 -0.003 2.079) 5.062 10.473 ( 0.006 -0.957 2.259) 2.453 10.555 ( 0.317 -0.281 4.662) 4.681 23.039 ( -0.332 0.452 -1.998) 2.076 23.154 ( 0.176 0.290 2.238) 2.263 23.721 ( 0.033 -1.429 1.170) 1.847 23.754 ( -1.211 -2.212 2.818) 3.782 24.071 ( -1.067 6.483 -6.488) 9.234 24.255 ( -1.731 2.892 -1.032) 3.525 24.461 ( 5.339 5.762 -4.520) 9.063 24.929 ( -1.284 -3.458 4.614) 5.908 ======================= Grid point 192 (92/105) ======================= q-point: (-0.49 -0.26 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 1.178 -3.617 -15.539) 15.997 1.326 ( 9.329 -4.701 -13.623) 17.167 2.009 ( 4.657 -5.275 -6.246) 9.409 2.122 ( -1.042 -0.468 10.429) 10.491 2.272 ( 5.367 -5.507 10.410) 12.942 2.453 ( 3.892 -3.368 8.345) 9.804 3.680 ( -1.381 1.572 -2.404) 3.187 3.940 ( -8.587 1.313 4.026) 9.575 4.005 ( 0.935 6.317 -0.014) 6.386 4.238 ( 2.201 -2.739 5.245) 6.313 4.272 ( -1.727 -0.758 -4.427) 4.812 4.414 ( 5.105 -2.508 -4.622) 7.329 4.819 ( -1.300 2.234 -0.489) 2.630 4.904 ( 2.779 -2.719 -4.396) 5.868 5.277 ( 0.144 -1.279 -1.160) 1.733 5.372 ( 2.741 -2.558 -4.029) 5.504 5.871 ( -0.043 2.744 11.201) 11.532 5.928 ( 0.225 -2.901 11.726) 12.082 7.656 ( -4.451 3.992 -9.331) 11.082 8.128 ( -0.752 0.481 11.556) 11.590 8.638 ( -5.540 9.803 -5.083) 12.354 8.829 ( -3.435 -1.887 -1.503) 4.197 9.738 ( 3.205 -0.480 -11.344) 11.798 9.854 ( -5.374 3.208 -7.403) 9.694 10.077 ( -1.109 2.705 -1.469) 3.272 10.242 ( 3.150 -3.372 0.771) 4.678 10.475 ( 0.826 -1.034 6.297) 6.434 10.548 ( -1.814 1.781 5.259) 5.841 23.044 ( -0.045 0.237 -2.385) 2.398 23.159 ( -0.442 0.346 2.628) 2.687 23.710 ( 0.493 -1.195 1.780) 2.200 23.722 ( 2.261 -0.950 2.031) 3.184 24.159 ( -4.903 5.622 -5.884) 9.501 24.281 ( -1.368 3.138 -1.391) 3.695 24.559 ( -3.908 -1.441 -5.641) 7.012 24.856 ( 2.270 -0.075 5.636) 6.076 ======================= Grid point 202 (93/105) ======================= q-point: ( 0.28 -0.28 0.28) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 1.068 7.314 -0.000) 7.391 1.725 ( 5.144 8.218 -0.000) 9.695 2.041 ( 1.859 -9.630 0.000) 9.808 2.524 ( 2.848 -12.623 0.000) 12.940 2.685 ( -0.070 -13.259 0.000) 13.259 2.758 ( -3.055 -0.059 -0.000) 3.056 3.593 ( -3.037 -3.270 0.000) 4.462 3.601 ( -2.301 3.727 -0.000) 4.380 3.951 ( -5.543 0.540 -0.000) 5.569 4.078 ( 4.624 -4.407 0.000) 6.388 4.293 ( 5.738 4.606 0.000) 7.358 4.471 ( -0.451 3.870 -0.000) 3.896 5.111 ( 7.361 6.487 0.000) 9.812 5.137 ( -4.561 -2.307 -0.000) 5.111 5.425 ( -0.192 0.433 -0.000) 0.473 5.462 ( -6.171 -2.528 -0.000) 6.668 5.486 ( -5.863 0.510 -0.000) 5.886 5.934 ( 5.999 -6.475 0.000) 8.827 7.745 ( 2.083 -0.700 0.000) 2.197 7.867 ( -0.683 11.317 -0.000) 11.337 8.417 ( -2.020 -10.727 0.000) 10.915 8.771 ( 9.308 1.790 0.000) 9.479 9.123 ( -1.866 13.303 -0.000) 13.434 9.941 ( -1.332 2.216 -0.000) 2.586 10.023 ( -4.601 0.149 -0.000) 4.603 10.143 ( 0.651 1.798 -0.000) 1.913 10.518 ( 1.375 0.850 0.000) 1.616 10.593 ( -0.535 -3.047 0.000) 3.093 23.015 ( -1.221 1.041 -0.000) 1.605 23.164 ( 0.784 -1.300 0.000) 1.518 23.666 ( -3.745 3.263 -0.000) 4.967 23.859 ( -1.261 -4.101 0.000) 4.290 24.008 ( -0.483 0.759 -0.000) 0.900 24.114 ( -1.051 3.139 -0.000) 3.310 24.286 ( 5.949 3.840 0.000) 7.081 24.997 ( 0.419 -2.052 0.000) 2.094 ======================= Grid point 203 (94/105) ======================= q-point: (-0.72 -0.28 0.39) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( -2.497 -9.680 0.000) 9.997 1.763 ( 2.181 -0.540 0.000) 2.247 1.978 ( 5.200 -4.358 0.000) 6.785 2.392 ( 2.007 -6.825 0.000) 7.114 2.426 ( 2.602 -11.020 0.000) 11.323 2.623 ( -1.941 -6.799 0.000) 7.070 3.590 ( -1.794 4.779 -0.000) 5.105 3.630 ( -4.823 6.441 -0.000) 8.047 4.022 ( 3.549 7.120 -0.000) 7.956 4.090 ( 7.528 -6.804 0.000) 10.147 4.419 ( -5.081 -2.669 -0.000) 5.740 4.426 ( 1.871 0.954 0.000) 2.100 4.908 ( -7.360 -4.004 -0.000) 8.378 5.262 ( 2.046 -5.609 0.000) 5.971 5.400 ( 1.407 -2.611 0.000) 2.966 5.405 ( -3.010 4.606 -0.000) 5.502 5.458 ( -2.320 8.820 -0.000) 9.120 5.936 ( 4.758 -5.320 0.000) 7.137 7.790 ( 1.389 1.138 0.000) 1.795 7.983 ( 0.241 -2.491 0.000) 2.503 8.244 ( -5.873 5.590 -0.000) 8.108 8.893 ( -1.785 0.650 -0.000) 1.899 9.387 ( -1.830 14.866 -0.000) 14.978 9.875 ( -10.020 3.918 -0.000) 10.759 10.015 ( 3.602 1.530 0.000) 3.914 10.231 ( 4.896 -0.655 0.000) 4.939 10.520 ( -0.195 -2.962 0.000) 2.968 10.550 ( 1.308 -0.914 0.000) 1.596 23.023 ( -0.415 1.450 -0.000) 1.509 23.149 ( 0.081 -1.023 0.000) 1.026 23.665 ( -1.817 2.531 -0.000) 3.115 23.791 ( 1.837 -2.963 0.000) 3.486 24.034 ( -1.500 3.709 -0.000) 4.001 24.148 ( -0.043 0.965 -0.000) 0.966 24.526 ( 5.259 6.905 -0.000) 8.680 24.878 ( -5.438 -4.428 -0.000) 7.013 ======================= Grid point 205 (95/105) ======================= q-point: ( 0.28 0.72 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 6.539 -4.187 0.000) 7.764 1.762 ( 3.595 -3.482 0.000) 5.005 2.021 ( 6.439 -2.053 0.000) 6.758 2.143 ( -5.952 -7.238 0.000) 9.371 2.454 ( 1.384 -7.351 0.000) 7.480 2.504 ( 10.452 -1.813 0.000) 10.608 3.639 ( -2.959 4.665 -0.000) 5.525 3.654 ( -3.924 3.868 -0.000) 5.510 4.087 ( 4.582 -6.049 0.000) 7.588 4.187 ( -1.011 0.638 -0.000) 1.195 4.275 ( -3.009 -0.626 -0.000) 3.074 4.511 ( 2.661 4.823 -0.000) 5.508 4.773 ( -1.453 1.718 -0.000) 2.250 5.118 ( -2.262 -4.410 0.000) 4.956 5.397 ( 5.586 -4.098 0.000) 6.928 5.461 ( -1.001 3.404 -0.000) 3.548 5.626 ( 1.113 6.223 -0.000) 6.322 5.866 ( -0.167 -6.299 0.000) 6.301 7.846 ( 1.886 1.319 0.000) 2.302 7.848 ( -2.646 -4.427 0.000) 5.158 8.365 ( -3.572 12.497 -0.000) 12.998 8.737 ( -10.442 -1.660 -0.000) 10.573 9.640 ( -1.667 12.719 -0.000) 12.828 9.702 ( -13.151 2.615 -0.000) 13.409 10.199 ( 7.617 2.200 0.000) 7.929 10.267 ( 1.995 -3.674 0.000) 4.180 10.462 ( -0.710 -1.865 0.000) 1.996 10.541 ( 1.807 -2.251 0.000) 2.886 23.059 ( 0.531 1.813 -0.000) 1.889 23.121 ( -0.667 -1.182 0.000) 1.357 23.703 ( 1.093 1.828 -0.000) 2.130 23.797 ( 3.491 -2.558 0.000) 4.328 24.100 ( -2.892 6.993 -0.000) 7.567 24.140 ( -0.779 -1.020 0.000) 1.283 24.602 ( -8.647 -6.954 -0.000) 11.097 24.756 ( 2.671 6.694 -0.000) 7.208 ======================= Grid point 207 (96/105) ======================= q-point: ( 0.28 0.72 -0.39) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 4.153 0.944 0.000) 4.259 1.825 ( 3.960 0.921 0.000) 4.066 1.890 ( -4.508 -4.206 -0.000) 6.165 2.202 ( 10.305 3.065 0.000) 10.751 2.444 ( 9.349 -2.869 0.000) 9.779 2.692 ( 8.816 -1.142 0.000) 8.890 3.622 ( -0.968 -1.381 0.000) 1.687 3.667 ( -3.213 3.739 -0.000) 4.930 4.042 ( 1.357 -4.190 0.000) 4.404 4.074 ( -2.263 -4.430 0.000) 4.974 4.264 ( -2.998 4.434 -0.000) 5.352 4.568 ( -2.705 -0.909 -0.000) 2.853 4.921 ( 3.030 8.752 -0.000) 9.261 5.094 ( 2.776 1.118 0.000) 2.992 5.464 ( 5.773 -2.073 0.000) 6.133 5.473 ( -1.475 -0.023 -0.000) 1.475 5.682 ( -3.024 -7.398 0.000) 7.992 5.748 ( 2.277 3.171 -0.000) 3.904 7.742 ( -2.550 -0.103 -0.000) 2.552 7.932 ( 2.338 1.720 0.000) 2.903 8.464 ( -8.154 -3.591 -0.000) 8.910 8.571 ( -2.098 12.518 -0.000) 12.692 9.439 ( -14.504 0.033 -0.000) 14.504 9.845 ( -1.181 9.711 -0.000) 9.782 10.163 ( -0.481 -6.777 0.000) 6.794 10.271 ( -0.006 -4.997 0.000) 4.997 10.464 ( 1.192 2.550 -0.000) 2.815 10.552 ( 2.804 -1.437 0.000) 3.151 23.071 ( -1.222 -1.566 0.000) 1.986 23.113 ( 1.096 1.561 -0.000) 1.907 23.780 ( 3.679 0.504 0.000) 3.713 23.785 ( 0.265 -3.380 0.000) 3.390 24.076 ( -2.152 -1.865 -0.000) 2.847 24.190 ( -3.517 6.604 -0.000) 7.482 24.300 ( -6.437 -4.233 -0.000) 7.704 24.911 ( 1.601 4.062 -0.000) 4.367 ======================= Grid point 234 (97/105) ======================= q-point: (-0.43 -0.32 0.32) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 3.128 -4.026 -15.759) 16.563 1.232 ( -3.816 -8.219 -13.106) 15.933 1.946 ( 0.332 -3.397 -9.360) 9.963 2.155 ( 0.748 -1.635 7.808) 8.012 2.184 ( -0.409 -4.898 14.641) 15.444 2.418 ( -0.141 -4.649 7.239) 8.605 3.700 ( -0.062 1.925 -1.806) 2.640 3.956 ( 1.794 5.713 3.442) 6.907 4.101 ( -4.382 0.495 2.081) 4.876 4.166 ( 2.917 -2.007 4.169) 5.469 4.307 ( 2.792 -0.122 -5.422) 6.100 4.354 ( -2.948 -2.692 -6.047) 7.247 4.850 ( -0.782 0.114 -1.260) 1.488 4.861 ( 0.404 -0.074 -1.235) 1.302 5.279 ( 0.375 -4.848 -3.440) 5.956 5.331 ( -0.028 -1.948 -0.869) 2.133 5.878 ( -0.926 2.302 10.154) 10.453 5.919 ( 0.920 -1.740 11.498) 11.666 7.708 ( 0.124 5.615 -7.109) 9.059 8.136 ( 0.072 0.824 11.113) 11.144 8.723 ( -2.263 9.237 -4.451) 10.500 8.840 ( 2.656 -0.398 -1.141) 2.918 9.697 ( -0.635 -5.069 -14.910) 15.761 9.903 ( 0.234 8.624 -6.723) 10.937 10.134 ( -0.450 -1.180 -1.702) 2.119 10.174 ( 0.206 -2.334 -0.105) 2.345 10.462 ( 0.096 -0.493 7.018) 7.036 10.574 ( -0.020 2.002 7.179) 7.453 23.046 ( -0.050 0.163 -2.500) 2.506 23.164 ( 0.024 0.464 2.763) 2.802 23.696 ( 0.149 -0.850 1.587) 1.806 23.708 ( -0.303 -1.857 2.120) 2.834 24.226 ( 0.016 7.638 -4.667) 8.951 24.306 ( -1.152 1.866 -2.417) 3.263 24.561 ( 2.138 3.231 -5.170) 6.461 24.847 ( -0.833 -4.006 5.283) 6.682 ======================= Grid point 245 (98/105) ======================= q-point: (-0.67 -0.33 0.33) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 2.283 -1.860 0.000) 2.945 1.772 ( -5.613 -7.139 0.000) 9.081 1.885 ( 3.492 -1.276 0.000) 3.718 2.286 ( 4.864 -9.988 0.000) 11.110 2.421 ( 0.205 -11.029 0.000) 11.031 2.663 ( -1.683 -7.910 0.000) 8.087 3.605 ( -0.239 4.127 -0.000) 4.134 3.710 ( -0.864 6.204 -0.000) 6.264 3.989 ( -0.664 2.750 -0.000) 2.829 4.001 ( -0.434 -2.663 0.000) 2.698 4.359 ( 4.284 1.685 0.000) 4.603 4.515 ( -3.839 0.225 -0.000) 3.845 5.044 ( -5.285 -5.813 0.000) 7.857 5.117 ( 9.394 -4.960 0.000) 10.623 5.443 ( -2.780 -0.444 -0.000) 2.815 5.452 ( -0.852 0.235 -0.000) 0.883 5.541 ( -5.640 5.700 -0.000) 8.019 5.826 ( 4.914 -3.683 0.000) 6.141 7.761 ( 1.394 2.108 -0.000) 2.527 7.965 ( 1.346 -2.482 0.000) 2.823 8.366 ( -5.604 6.866 -0.000) 8.863 8.807 ( 9.076 1.654 0.000) 9.225 9.423 ( -1.414 15.093 -0.000) 15.159 9.989 ( 1.950 2.131 -0.000) 2.888 10.032 ( -4.718 0.735 -0.000) 4.775 10.174 ( -2.186 0.947 -0.000) 2.382 10.515 ( 2.124 -1.157 0.000) 2.419 10.529 ( -0.726 -3.032 0.000) 3.118 23.041 ( -1.258 1.378 -0.000) 1.866 23.139 ( 0.880 -1.052 0.000) 1.371 23.717 ( -3.047 1.262 -0.000) 3.298 23.777 ( -0.207 -3.525 0.000) 3.531 24.054 ( -0.624 3.488 -0.000) 3.543 24.178 ( -2.899 3.342 -0.000) 4.424 24.388 ( 7.632 5.875 0.000) 9.632 24.945 ( -0.830 -2.998 0.000) 3.111 ======================= Grid point 247 (99/105) ======================= q-point: (-0.67 -0.33 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( -1.109 -7.959 0.000) 8.036 1.685 ( 4.129 -6.365 0.000) 7.587 1.911 ( 3.646 -1.835 0.000) 4.082 2.200 ( 0.727 -9.930 0.000) 9.957 2.307 ( 7.118 -2.138 0.000) 7.432 2.455 ( -0.901 -8.285 0.000) 8.333 3.690 ( -1.891 4.062 -0.000) 4.480 3.790 ( -7.981 7.787 -0.000) 11.150 3.968 ( 6.092 -4.140 0.000) 7.365 4.160 ( 3.549 4.983 -0.000) 6.117 4.355 ( -5.322 -2.895 -0.000) 6.058 4.442 ( 3.645 1.162 0.000) 3.826 4.833 ( -3.950 -2.746 -0.000) 4.811 5.107 ( 3.980 -8.168 0.000) 9.086 5.340 ( -0.617 -2.983 0.000) 3.046 5.471 ( 0.448 0.882 -0.000) 0.989 5.627 ( -1.228 6.769 -0.000) 6.879 5.840 ( 2.395 -3.720 0.000) 4.424 7.829 ( 0.098 2.443 -0.000) 2.445 7.891 ( -1.308 -3.023 0.000) 3.294 8.458 ( -5.249 11.744 -0.000) 12.864 8.889 ( -2.967 -1.115 -0.000) 3.170 9.681 ( -2.215 12.750 -0.000) 12.941 9.943 ( -9.233 2.277 -0.000) 9.510 10.063 ( 4.333 2.975 0.000) 5.256 10.206 ( 3.558 -1.878 0.000) 4.023 10.467 ( 0.005 -2.089 0.000) 2.089 10.508 ( 1.480 -2.829 0.000) 3.193 23.057 ( -0.310 1.735 -0.000) 1.762 23.128 ( -0.030 -0.924 0.000) 0.925 23.697 ( -0.405 0.431 -0.000) 0.591 23.737 ( 2.018 -2.172 0.000) 2.964 24.143 ( -1.164 6.587 -0.000) 6.689 24.177 ( -2.868 2.068 -0.000) 3.536 24.668 ( 5.878 6.234 -0.000) 8.568 24.769 ( -6.862 -5.885 -0.000) 9.040 ======================= Grid point 249 (100/105) ======================= q-point: ( 0.33 0.67 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 9.193 1.537 0.000) 9.320 1.679 ( 7.197 -4.474 0.000) 8.475 1.991 ( -2.636 -7.039 0.000) 7.517 2.020 ( 7.168 2.167 0.000) 7.489 2.325 ( 2.567 -4.723 0.000) 5.376 2.485 ( 10.277 -0.341 0.000) 10.282 3.711 ( -6.679 1.310 -0.000) 6.806 3.723 ( -2.130 3.860 -0.000) 4.409 4.019 ( 0.668 -0.141 0.000) 0.683 4.136 ( -3.065 -5.134 0.000) 5.979 4.295 ( -0.219 2.449 -0.000) 2.459 4.571 ( 2.404 -0.528 0.000) 2.462 4.843 ( 3.353 5.114 -0.000) 6.115 5.026 ( 3.531 -4.638 0.000) 5.829 5.360 ( 4.266 1.312 0.000) 4.463 5.480 ( 0.938 -1.719 0.000) 1.959 5.724 ( 0.156 3.398 -0.000) 3.402 5.745 ( -2.726 -4.892 0.000) 5.600 7.809 ( -3.543 0.132 -0.000) 3.546 7.877 ( 1.436 1.484 -0.000) 2.066 8.623 ( -2.860 11.931 -0.000) 12.269 8.677 ( -10.362 -4.040 -0.000) 11.122 9.736 ( -13.324 0.498 -0.000) 13.333 9.873 ( -1.373 9.458 -0.000) 9.557 10.165 ( 0.315 -5.884 0.000) 5.893 10.221 ( 4.400 -0.663 0.000) 4.450 10.447 ( 0.491 0.616 -0.000) 0.788 10.495 ( 2.534 -1.854 0.000) 3.140 23.095 ( -1.010 -1.260 0.000) 1.615 23.095 ( 0.560 1.563 -0.000) 1.660 23.719 ( 2.122 -0.056 0.000) 2.123 23.750 ( 2.511 -1.979 0.000) 3.198 24.136 ( -3.706 0.528 -0.000) 3.744 24.256 ( -2.534 6.514 -0.000) 6.990 24.467 ( -9.078 -4.576 -0.000) 10.167 24.861 ( 3.365 2.970 0.000) 4.488 ======================= Grid point 278 (101/105) ======================= q-point: (-0.37 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 0.000 0.000 -13.783) 13.783 1.140 ( 0.000 0.000 -13.783) 13.783 1.909 ( 0.000 0.000 -19.262) 19.262 2.132 ( -0.000 -0.000 14.887) 14.887 2.132 ( -0.000 -0.000 14.887) 14.887 2.372 ( -0.000 -0.000 5.875) 5.875 3.727 ( 0.000 0.000 -0.714) 0.714 4.045 ( -0.000 -0.000 10.614) 10.614 4.093 ( 0.000 0.000 -1.238) 1.238 4.093 ( 0.000 0.000 -1.238) 1.238 4.329 ( 0.000 0.000 -6.739) 6.739 4.329 ( 0.000 0.000 -6.739) 6.739 4.861 ( -0.000 -0.000 0.286) 0.286 4.861 ( -0.000 -0.000 0.286) 0.286 5.218 ( 0.000 0.000 -3.852) 3.852 5.305 ( -0.000 -0.000 1.060) 1.060 5.902 ( -0.000 -0.000 9.894) 9.894 5.902 ( -0.000 -0.000 9.894) 9.894 7.778 ( 0.000 0.000 -4.000) 4.000 8.147 ( -0.000 -0.000 10.556) 10.556 8.833 ( 0.000 0.000 -1.788) 1.788 8.833 ( 0.000 0.000 -1.788) 1.788 9.625 ( 0.000 0.000 -19.529) 19.529 10.021 ( 0.000 0.000 -6.262) 6.262 10.121 ( 0.000 0.000 -1.688) 1.688 10.121 ( 0.000 0.000 -1.688) 1.688 10.455 ( -0.000 -0.000 8.285) 8.285 10.603 ( -0.000 -0.000 9.178) 9.178 23.047 ( 0.000 0.000 -2.610) 2.610 23.169 ( -0.000 -0.000 2.897) 2.897 23.687 ( -0.000 -0.000 1.770) 1.770 23.687 ( -0.000 -0.000 1.770) 1.770 24.327 ( 0.000 0.000 -2.965) 2.965 24.327 ( 0.000 0.000 -2.965) 2.965 24.586 ( 0.000 0.000 -4.921) 4.921 24.798 ( -0.000 -0.000 4.537) 4.537 ======================= Grid point 291 (102/105) ======================= q-point: (-0.61 -0.39 0.39) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( -5.893 -9.948 0.000) 11.563 1.590 ( 4.623 -9.045 0.000) 10.158 1.888 ( -1.928 0.394 -0.000) 1.967 2.106 ( 5.685 -7.420 0.000) 9.348 2.263 ( -1.217 -4.150 0.000) 4.325 2.475 ( -0.760 -9.296 0.000) 9.327 3.716 ( -0.571 5.066 -0.000) 5.098 3.816 ( 5.054 2.649 0.000) 5.706 3.993 ( -7.856 2.600 -0.000) 8.275 4.069 ( 4.210 4.928 -0.000) 6.482 4.364 ( 3.800 -0.908 0.000) 3.907 4.487 ( -6.443 -2.415 -0.000) 6.881 4.926 ( -4.779 -5.037 0.000) 6.943 4.978 ( 7.263 -6.974 0.000) 10.069 5.405 ( -4.518 -2.977 -0.000) 5.411 5.428 ( 3.645 -3.012 0.000) 4.728 5.669 ( -2.696 5.631 -0.000) 6.243 5.783 ( 2.730 -0.571 0.000) 2.789 7.823 ( 0.689 3.582 -0.000) 3.648 7.899 ( 0.453 -1.760 0.000) 1.817 8.574 ( -5.572 10.802 -0.000) 12.154 8.836 ( 7.505 1.043 0.000) 7.577 9.724 ( -1.555 12.949 -0.000) 13.042 10.020 ( 3.505 0.574 0.000) 3.551 10.055 ( -3.468 1.558 -0.000) 3.802 10.176 ( -2.297 -0.711 -0.000) 2.404 10.470 ( -0.549 -2.479 0.000) 2.539 10.476 ( 1.658 -2.304 0.000) 2.838 23.071 ( -0.986 1.435 -0.000) 1.741 23.121 ( 0.807 -0.698 0.000) 1.067 23.716 ( -1.324 -1.180 -0.000) 1.774 23.716 ( 0.139 -2.319 0.000) 2.323 24.150 ( 0.430 5.609 -0.000) 5.626 24.257 ( -4.360 4.042 -0.000) 5.946 24.521 ( 7.497 6.535 0.000) 9.945 24.868 ( -2.334 -4.443 0.000) 5.019 ======================= Grid point 293 (103/105) ======================= q-point: ( 0.39 0.61 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 3.439 -1.940 0.000) 3.949 1.529 ( 7.120 -7.863 0.000) 10.608 1.913 ( 2.823 2.116 0.000) 3.527 2.017 ( -0.271 -7.293 0.000) 7.298 2.292 ( 7.490 0.218 0.000) 7.494 2.303 ( 0.241 -6.070 0.000) 6.075 3.760 ( -1.590 3.141 -0.000) 3.520 3.839 ( -3.903 -2.253 -0.000) 4.506 4.012 ( -0.059 6.897 -0.000) 6.897 4.173 ( -0.077 -3.488 0.000) 3.489 4.323 ( -3.999 0.296 -0.000) 4.010 4.484 ( 5.377 1.436 0.000) 5.565 4.810 ( -0.333 0.845 -0.000) 0.908 4.953 ( 3.619 -6.216 0.000) 7.193 5.294 ( 1.369 -0.531 0.000) 1.468 5.430 ( 3.796 -4.413 0.000) 5.821 5.736 ( -1.111 3.783 -0.000) 3.942 5.786 ( -1.057 -1.617 0.000) 1.932 7.876 ( -2.567 0.959 -0.000) 2.740 7.880 ( -1.139 2.104 -0.000) 2.393 8.690 ( -3.621 10.067 -0.000) 10.698 8.845 ( -4.835 -2.985 -0.000) 5.683 9.897 ( -0.974 7.790 -0.000) 7.851 9.960 ( -7.290 -0.688 -0.000) 7.322 10.127 ( 3.524 2.680 0.000) 4.427 10.151 ( 0.691 -3.117 0.000) 3.193 10.437 ( 0.520 -0.740 0.000) 0.904 10.452 ( 1.482 -2.034 0.000) 2.517 23.090 ( -0.048 1.360 -0.000) 1.361 23.110 ( -0.415 -0.790 0.000) 0.892 23.690 ( 0.805 -0.763 0.000) 1.109 23.701 ( 1.854 -1.282 0.000) 2.254 24.230 ( -5.209 2.754 -0.000) 5.892 24.289 ( -0.533 6.353 -0.000) 6.376 24.649 ( -7.730 -4.724 -0.000) 9.060 24.765 ( 5.771 2.670 0.000) 6.359 ======================= Grid point 336 (104/105) ======================= q-point: (-0.56 -0.44 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -4.541 -6.592 0.000) 8.005 1.403 ( 4.316 -7.550 0.000) 8.696 1.911 ( -2.645 1.851 -0.000) 3.228 1.984 ( 3.647 -4.071 0.000) 5.466 2.219 ( -1.090 -0.755 -0.000) 1.326 2.299 ( 0.265 -7.111 0.000) 7.116 3.794 ( -1.817 2.771 -0.000) 3.313 3.831 ( 3.331 -0.108 0.000) 3.333 4.069 ( -5.189 2.993 -0.000) 5.990 4.132 ( 4.025 -0.823 0.000) 4.108 4.375 ( 4.432 3.254 0.000) 5.499 4.442 ( -5.369 -1.413 -0.000) 5.552 4.852 ( -3.528 -1.824 -0.000) 3.972 4.868 ( 4.181 -3.178 0.000) 5.251 5.328 ( -4.257 -3.953 -0.000) 5.810 5.338 ( 4.243 -4.782 0.000) 6.393 5.760 ( -1.111 3.037 -0.000) 3.234 5.786 ( 1.109 0.462 0.000) 1.201 7.895 ( 0.187 2.862 -0.000) 2.868 7.904 ( -0.017 1.554 -0.000) 1.554 8.771 ( -3.946 7.371 -0.000) 8.360 8.850 ( 4.391 0.332 0.000) 4.404 9.925 ( -1.974 5.791 -0.000) 6.118 10.006 ( 2.451 -1.769 0.000) 3.022 10.101 ( -1.018 2.842 -0.000) 3.019 10.153 ( -0.243 -1.145 0.000) 1.171 10.431 ( -0.145 -1.215 0.000) 1.224 10.434 ( 0.353 -1.429 0.000) 1.472 23.096 ( -0.526 0.933 -0.000) 1.071 23.110 ( 0.497 -0.327 0.000) 0.595 23.680 ( 0.145 -1.142 0.000) 1.151 23.685 ( -0.300 -1.412 0.000) 1.444 24.278 ( 1.563 6.172 -0.000) 6.367 24.330 ( -3.081 2.644 -0.000) 4.060 24.643 ( 4.601 4.650 -0.000) 6.542 24.764 ( -2.918 -5.192 0.000) 5.956 ======================= Grid point 382 (105/105) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 0.000 0.000 -0.000) 0.000 1.318 ( 0.000 0.000 -0.000) 0.000 1.941 ( 0.000 0.000 -0.000) 0.000 1.941 ( 0.000 0.000 -0.000) 0.000 2.214 ( 0.000 0.000 -9.918) 9.918 2.214 ( -0.000 -0.000 9.918) 9.918 3.829 ( 0.000 0.000 -8.462) 8.462 3.829 ( -0.000 -0.000 8.462) 8.462 4.097 ( 0.000 0.000 -0.000) 0.000 4.097 ( 0.000 0.000 -0.000) 0.000 4.430 ( 0.000 0.000 -0.000) 0.000 4.430 ( 0.000 0.000 -0.000) 0.000 4.839 ( 0.000 0.000 -0.000) 0.000 4.839 ( 0.000 0.000 -0.000) 0.000 5.277 ( 0.000 0.000 -1.815) 1.815 5.277 ( -0.000 -0.000 1.815) 1.815 5.792 ( 0.000 0.000 -0.000) 0.000 5.792 ( 0.000 0.000 -0.000) 0.000 7.927 ( 0.000 0.000 -9.369) 9.369 7.927 ( -0.000 -0.000 9.369) 9.369 8.853 ( 0.000 0.000 -0.000) 0.000 8.853 ( 0.000 0.000 -0.000) 0.000 9.978 ( 0.000 0.000 -11.952) 11.952 9.978 ( -0.000 -0.000 11.952) 11.952 10.140 ( 0.000 0.000 -0.000) 0.000 10.140 ( 0.000 0.000 -0.000) 0.000 10.419 ( 0.000 0.000 -6.302) 6.302 10.419 ( -0.000 -0.000 6.302) 6.302 23.107 ( 0.000 0.000 -2.911) 2.911 23.107 ( -0.000 -0.000 2.911) 2.911 23.668 ( 0.000 0.000 -0.000) 0.000 23.668 ( 0.000 0.000 -0.000) 0.000 24.359 ( 0.000 0.000 -0.000) 0.000 24.359 ( 0.000 0.000 -0.000) 0.000 24.694 ( 0.000 0.000 -5.074) 5.074 24.694 ( -0.000 -0.000 5.074) 5.074 =================== 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 3/23328 10.0 141.187 141.187 154.513 -0.000 -0.000 0.000 3/23328 20.0 52.284 52.284 42.796 -0.000 -0.000 0.000 3/23328 30.0 24.156 24.156 18.785 -0.000 -0.000 0.000 3/23328 40.0 13.365 13.365 10.513 -0.000 -0.000 0.000 3/23328 50.0 8.682 8.682 6.980 -0.000 -0.000 0.000 3/23328 60.0 6.304 6.304 5.176 -0.000 -0.000 0.000 3/23328 70.0 4.926 4.926 4.119 -0.000 -0.000 0.000 3/23328 80.0 4.046 4.046 3.434 -0.000 -0.000 0.000 3/23328 90.0 3.440 3.440 2.955 -0.000 -0.000 0.000 3/23328 100.0 3.000 3.000 2.601 -0.000 -0.000 0.000 3/23328 110.0 2.666 2.666 2.328 -0.000 -0.000 0.000 3/23328 120.0 2.404 2.404 2.112 -0.000 -0.000 0.000 3/23328 130.0 2.192 2.192 1.935 -0.000 -0.000 0.000 3/23328 140.0 2.019 2.019 1.788 -0.000 -0.000 0.000 3/23328 150.0 1.873 1.873 1.665 -0.000 -0.000 0.000 3/23328 160.0 1.750 1.750 1.560 -0.000 -0.000 0.000 3/23328 170.0 1.645 1.645 1.469 -0.000 -0.000 0.000 3/23328 180.0 1.553 1.553 1.390 -0.000 -0.000 0.000 3/23328 190.0 1.473 1.473 1.321 -0.000 -0.000 0.000 3/23328 200.0 1.403 1.403 1.260 -0.000 -0.000 0.000 3/23328 210.0 1.340 1.340 1.206 -0.000 -0.000 0.000 3/23328 220.0 1.285 1.285 1.158 -0.000 -0.000 0.000 3/23328 230.0 1.234 1.234 1.114 -0.000 -0.000 0.000 3/23328 240.0 1.189 1.189 1.075 -0.000 -0.000 0.000 3/23328 250.0 1.148 1.148 1.039 -0.000 -0.000 0.000 3/23328 260.0 1.110 1.110 1.007 -0.000 -0.000 0.000 3/23328 270.0 1.076 1.076 0.977 -0.000 -0.000 0.000 3/23328 280.0 1.044 1.044 0.949 -0.000 -0.000 0.000 3/23328 290.0 1.015 1.015 0.924 -0.000 -0.000 0.000 3/23328 300.0 0.987 0.987 0.900 -0.000 -0.000 0.000 3/23328 310.0 0.962 0.962 0.878 -0.000 -0.000 0.000 3/23328 320.0 0.938 0.938 0.857 -0.000 -0.000 0.000 3/23328 330.0 0.915 0.915 0.837 -0.000 -0.000 0.000 3/23328 340.0 0.894 0.894 0.819 -0.000 -0.000 0.000 3/23328 350.0 0.874 0.874 0.802 -0.000 -0.000 0.000 3/23328 360.0 0.855 0.855 0.785 -0.000 -0.000 0.000 3/23328 370.0 0.837 0.837 0.770 -0.000 -0.000 0.000 3/23328 380.0 0.820 0.820 0.755 -0.000 -0.000 0.000 3/23328 390.0 0.803 0.803 0.740 -0.000 -0.000 0.000 3/23328 400.0 0.788 0.788 0.727 -0.000 -0.000 0.000 3/23328 410.0 0.773 0.773 0.714 -0.000 -0.000 0.000 3/23328 420.0 0.759 0.759 0.701 -0.000 -0.000 0.000 3/23328 430.0 0.745 0.745 0.689 -0.000 -0.000 0.000 3/23328 440.0 0.732 0.732 0.678 -0.000 -0.000 0.000 3/23328 450.0 0.719 0.719 0.667 -0.000 -0.000 0.000 3/23328 460.0 0.707 0.707 0.656 -0.000 -0.000 0.000 3/23328 470.0 0.695 0.695 0.646 -0.000 -0.000 0.000 3/23328 480.0 0.684 0.684 0.636 -0.000 -0.000 0.000 3/23328 490.0 0.673 0.673 0.626 -0.000 -0.000 0.000 3/23328 500.0 0.662 0.662 0.617 -0.000 -0.000 0.000 3/23328 510.0 0.652 0.652 0.608 -0.000 -0.000 0.000 3/23328 520.0 0.642 0.642 0.599 -0.000 -0.000 0.000 3/23328 530.0 0.632 0.632 0.590 -0.000 -0.000 0.000 3/23328 540.0 0.623 0.623 0.582 -0.000 -0.000 0.000 3/23328 550.0 0.614 0.614 0.574 -0.000 -0.000 0.000 3/23328 560.0 0.605 0.605 0.566 -0.000 -0.000 0.000 3/23328 570.0 0.597 0.597 0.559 -0.000 -0.000 0.000 3/23328 580.0 0.588 0.588 0.551 -0.000 -0.000 0.000 3/23328 590.0 0.580 0.580 0.544 -0.000 -0.000 -0.000 3/23328 600.0 0.572 0.572 0.537 -0.000 -0.000 -0.000 3/23328 610.0 0.565 0.565 0.530 -0.000 -0.000 -0.000 3/23328 620.0 0.557 0.557 0.524 -0.000 -0.000 -0.000 3/23328 630.0 0.550 0.550 0.517 -0.000 -0.000 -0.000 3/23328 640.0 0.543 0.543 0.511 -0.000 -0.000 -0.000 3/23328 650.0 0.536 0.536 0.505 -0.000 -0.000 -0.000 3/23328 660.0 0.530 0.530 0.499 -0.000 -0.000 -0.000 3/23328 670.0 0.523 0.523 0.493 -0.000 -0.000 -0.000 3/23328 680.0 0.517 0.517 0.487 -0.000 -0.000 -0.000 3/23328 690.0 0.511 0.511 0.482 -0.000 -0.000 -0.000 3/23328 700.0 0.505 0.505 0.476 -0.000 -0.000 -0.000 3/23328 710.0 0.499 0.499 0.471 -0.000 -0.000 -0.000 3/23328 720.0 0.493 0.493 0.466 -0.000 -0.000 -0.000 3/23328 730.0 0.487 0.487 0.461 -0.000 -0.000 -0.000 3/23328 740.0 0.482 0.482 0.456 -0.000 -0.000 -0.000 3/23328 750.0 0.476 0.476 0.451 -0.000 -0.000 -0.000 3/23328 760.0 0.471 0.471 0.446 -0.000 -0.000 -0.000 3/23328 770.0 0.466 0.466 0.441 -0.000 -0.000 -0.000 3/23328 780.0 0.461 0.461 0.437 -0.000 -0.000 -0.000 3/23328 790.0 0.456 0.456 0.432 -0.000 -0.000 -0.000 3/23328 800.0 0.451 0.451 0.428 -0.000 -0.000 -0.000 3/23328 810.0 0.446 0.446 0.424 -0.000 -0.000 -0.000 3/23328 820.0 0.442 0.442 0.419 -0.000 -0.000 -0.000 3/23328 830.0 0.437 0.437 0.415 -0.000 -0.000 -0.000 3/23328 840.0 0.433 0.433 0.411 -0.000 -0.000 -0.000 3/23328 850.0 0.428 0.428 0.407 -0.000 -0.000 -0.000 3/23328 860.0 0.424 0.424 0.403 -0.000 -0.000 -0.000 3/23328 870.0 0.420 0.420 0.399 -0.000 -0.000 -0.000 3/23328 880.0 0.416 0.416 0.396 -0.000 -0.000 -0.000 3/23328 890.0 0.412 0.412 0.392 -0.000 -0.000 -0.000 3/23328 900.0 0.408 0.408 0.388 -0.000 -0.000 -0.000 3/23328 910.0 0.404 0.404 0.385 -0.000 -0.000 -0.000 3/23328 920.0 0.400 0.400 0.381 -0.000 -0.000 -0.000 3/23328 930.0 0.396 0.396 0.378 -0.000 -0.000 -0.000 3/23328 940.0 0.393 0.393 0.375 -0.000 -0.000 -0.000 3/23328 950.0 0.389 0.389 0.371 -0.000 -0.000 -0.000 3/23328 960.0 0.386 0.386 0.368 -0.000 -0.000 -0.000 3/23328 970.0 0.382 0.382 0.365 -0.000 -0.000 -0.000 3/23328 980.0 0.379 0.379 0.362 -0.000 -0.000 -0.000 3/23328 990.0 0.375 0.375 0.359 -0.000 -0.000 -0.000 3/23328 1000.0 0.372 0.372 0.356 -0.000 -0.000 -0.000 3/23328 Thermal conductivity related properties were written into "kappa-m1972.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:21:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|