----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:49:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.169901990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.169901990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.917824110000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.25936690830454 15.999 2 O 0.00000000000000 0.00000000000000 0.25936690830454 15.999 *3 O 0.50000000000000 0.00000000000000 0.91854289860846 15.999 4 O 0.00000000000000 0.50000000000000 0.08145710139154 15.999 5 O 0.00000000000000 0.00000000000000 0.74063309169546 15.999 6 O 0.50000000000000 0.50000000000000 0.74063309169546 15.999 *7 F 0.00000000000000 0.50000000000000 0.42632601784926 18.998 8 F 0.50000000000000 0.00000000000000 0.57367398215074 18.998 *9 In 0.50000000000000 0.00000000000000 0.76688756753596 114.818 10 In 0.00000000000000 0.50000000000000 0.23311243246404 114.818 *11 Ba 0.00000000000000 0.50000000000000 0.89714646345506 137.327 12 Ba 0.50000000000000 0.00000000000000 0.10285353654493 137.327 *13 Ba 0.00000000000000 0.50000000000000 0.61949548895455 137.327 14 Ba 0.50000000000000 0.00000000000000 0.38050451104545 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.169901990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.169901990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.917824110000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.25936690830454 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.25936690830454 15.999 > 2 *3 O 0.50000000000000 0.00000000000000 0.91854289860846 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.08145710139154 15.999 > 4 5 O 0.00000000000000 0.00000000000000 0.74063309169546 15.999 > 5 6 O 0.50000000000000 0.50000000000000 0.74063309169546 15.999 > 6 *7 F 0.00000000000000 0.50000000000000 0.42632601784926 18.998 > 7 8 F 0.50000000000000 0.00000000000000 0.57367398215074 18.998 > 8 *9 In 0.50000000000000 0.00000000000000 0.76688756753596 114.818 > 9 10 In 0.00000000000000 0.50000000000000 0.23311243246404 114.818 > 10 *11 Ba 0.00000000000000 0.50000000000000 0.89714646345506 137.327 > 11 12 Ba 0.50000000000000 0.00000000000000 0.10285353654493 137.327 > 12 *13 Ba 0.00000000000000 0.50000000000000 0.61949548895455 137.327 > 13 14 Ba 0.50000000000000 0.00000000000000 0.38050451104545 137.327 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.509705969999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.509705969999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.917824110000000 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.25936690830454 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.25936690830454 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.25936690830454 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.25936690830454 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.25936690830454 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.25936690830454 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.25936690830454 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.25936690830454 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.25936690830454 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.25936690830454 15.999 > 2 11 O 0.33333333333333 0.00000000000000 0.25936690830454 15.999 > 2 12 O 0.66666666666667 0.00000000000000 0.25936690830454 15.999 > 2 13 O 0.00000000000000 0.33333333333333 0.25936690830454 15.999 > 2 14 O 0.33333333333333 0.33333333333333 0.25936690830454 15.999 > 2 15 O 0.66666666666667 0.33333333333333 0.25936690830454 15.999 > 2 16 O 0.00000000000000 0.66666666666667 0.25936690830454 15.999 > 2 17 O 0.33333333333333 0.66666666666667 0.25936690830454 15.999 > 2 18 O 0.66666666666667 0.66666666666667 0.25936690830454 15.999 > 2 *19 O 0.16666666666667 0.00000000000000 0.91854289860846 15.999 > 3 20 O 0.50000000000000 0.00000000000000 0.91854289860846 15.999 > 3 21 O 0.83333333333333 0.00000000000000 0.91854289860846 15.999 > 3 22 O 0.16666666666667 0.33333333333333 0.91854289860846 15.999 > 3 23 O 0.50000000000000 0.33333333333333 0.91854289860846 15.999 > 3 24 O 0.83333333333333 0.33333333333333 0.91854289860846 15.999 > 3 25 O 0.16666666666667 0.66666666666667 0.91854289860846 15.999 > 3 26 O 0.50000000000000 0.66666666666667 0.91854289860846 15.999 > 3 27 O 0.83333333333333 0.66666666666667 0.91854289860846 15.999 > 3 28 O 0.00000000000000 0.16666666666667 0.08145710139154 15.999 > 4 29 O 0.33333333333333 0.16666666666667 0.08145710139154 15.999 > 4 30 O 0.66666666666667 0.16666666666667 0.08145710139154 15.999 > 4 31 O 0.00000000000000 0.50000000000000 0.08145710139154 15.999 > 4 32 O 0.33333333333333 0.50000000000000 0.08145710139154 15.999 > 4 33 O 0.66666666666667 0.50000000000000 0.08145710139154 15.999 > 4 34 O 0.00000000000000 0.83333333333333 0.08145710139154 15.999 > 4 35 O 0.33333333333333 0.83333333333333 0.08145710139154 15.999 > 4 36 O 0.66666666666667 0.83333333333333 0.08145710139154 15.999 > 4 37 O 0.00000000000000 0.00000000000000 0.74063309169546 15.999 > 5 38 O 0.33333333333333 0.00000000000000 0.74063309169546 15.999 > 5 39 O 0.66666666666667 0.00000000000000 0.74063309169546 15.999 > 5 40 O 0.00000000000000 0.33333333333333 0.74063309169546 15.999 > 5 41 O 0.33333333333333 0.33333333333333 0.74063309169546 15.999 > 5 42 O 0.66666666666667 0.33333333333333 0.74063309169546 15.999 > 5 43 O 0.00000000000000 0.66666666666667 0.74063309169546 15.999 > 5 44 O 0.33333333333333 0.66666666666667 0.74063309169546 15.999 > 5 45 O 0.66666666666667 0.66666666666667 0.74063309169546 15.999 > 5 46 O 0.16666666666667 0.16666666666667 0.74063309169546 15.999 > 6 47 O 0.50000000000000 0.16666666666667 0.74063309169546 15.999 > 6 48 O 0.83333333333333 0.16666666666667 0.74063309169546 15.999 > 6 49 O 0.16666666666667 0.50000000000000 0.74063309169546 15.999 > 6 50 O 0.50000000000000 0.50000000000000 0.74063309169546 15.999 > 6 51 O 0.83333333333333 0.50000000000000 0.74063309169546 15.999 > 6 52 O 0.16666666666667 0.83333333333333 0.74063309169546 15.999 > 6 53 O 0.50000000000000 0.83333333333333 0.74063309169546 15.999 > 6 54 O 0.83333333333333 0.83333333333333 0.74063309169546 15.999 > 6 *55 F 0.00000000000000 0.16666666666667 0.42632601784926 18.998 > 7 56 F 0.33333333333333 0.16666666666667 0.42632601784926 18.998 > 7 57 F 0.66666666666667 0.16666666666667 0.42632601784926 18.998 > 7 58 F 0.00000000000000 0.50000000000000 0.42632601784926 18.998 > 7 59 F 0.33333333333333 0.50000000000000 0.42632601784926 18.998 > 7 60 F 0.66666666666667 0.50000000000000 0.42632601784926 18.998 > 7 61 F 0.00000000000000 0.83333333333333 0.42632601784926 18.998 > 7 62 F 0.33333333333333 0.83333333333333 0.42632601784926 18.998 > 7 63 F 0.66666666666667 0.83333333333333 0.42632601784926 18.998 > 7 64 F 0.16666666666667 0.00000000000000 0.57367398215074 18.998 > 8 65 F 0.50000000000000 0.00000000000000 0.57367398215074 18.998 > 8 66 F 0.83333333333333 0.00000000000000 0.57367398215074 18.998 > 8 67 F 0.16666666666667 0.33333333333333 0.57367398215074 18.998 > 8 68 F 0.50000000000000 0.33333333333333 0.57367398215074 18.998 > 8 69 F 0.83333333333333 0.33333333333333 0.57367398215074 18.998 > 8 70 F 0.16666666666667 0.66666666666667 0.57367398215074 18.998 > 8 71 F 0.50000000000000 0.66666666666667 0.57367398215074 18.998 > 8 72 F 0.83333333333333 0.66666666666667 0.57367398215074 18.998 > 8 *73 In 0.16666666666667 0.00000000000000 0.76688756753596 114.818 > 9 74 In 0.50000000000000 0.00000000000000 0.76688756753596 114.818 > 9 75 In 0.83333333333333 0.00000000000000 0.76688756753596 114.818 > 9 76 In 0.16666666666667 0.33333333333333 0.76688756753596 114.818 > 9 77 In 0.50000000000000 0.33333333333333 0.76688756753596 114.818 > 9 78 In 0.83333333333333 0.33333333333333 0.76688756753596 114.818 > 9 79 In 0.16666666666667 0.66666666666667 0.76688756753596 114.818 > 9 80 In 0.50000000000000 0.66666666666667 0.76688756753596 114.818 > 9 81 In 0.83333333333333 0.66666666666667 0.76688756753596 114.818 > 9 82 In 0.00000000000000 0.16666666666667 0.23311243246404 114.818 > 10 83 In 0.33333333333333 0.16666666666667 0.23311243246404 114.818 > 10 84 In 0.66666666666667 0.16666666666667 0.23311243246404 114.818 > 10 85 In 0.00000000000000 0.50000000000000 0.23311243246404 114.818 > 10 86 In 0.33333333333333 0.50000000000000 0.23311243246404 114.818 > 10 87 In 0.66666666666667 0.50000000000000 0.23311243246404 114.818 > 10 88 In 0.00000000000000 0.83333333333333 0.23311243246404 114.818 > 10 89 In 0.33333333333333 0.83333333333333 0.23311243246404 114.818 > 10 90 In 0.66666666666667 0.83333333333333 0.23311243246404 114.818 > 10 *91 Ba 0.00000000000000 0.16666666666667 0.89714646345506 137.327 > 11 92 Ba 0.33333333333333 0.16666666666667 0.89714646345506 137.327 > 11 93 Ba 0.66666666666667 0.16666666666667 0.89714646345506 137.327 > 11 94 Ba 0.00000000000000 0.50000000000000 0.89714646345506 137.327 > 11 95 Ba 0.33333333333333 0.50000000000000 0.89714646345506 137.327 > 11 96 Ba 0.66666666666667 0.50000000000000 0.89714646345506 137.327 > 11 97 Ba 0.00000000000000 0.83333333333333 0.89714646345506 137.327 > 11 98 Ba 0.33333333333333 0.83333333333333 0.89714646345506 137.327 > 11 99 Ba 0.66666666666667 0.83333333333333 0.89714646345506 137.327 > 11 100 Ba 0.16666666666667 0.00000000000000 0.10285353654493 137.327 > 12 101 Ba 0.50000000000000 0.00000000000000 0.10285353654493 137.327 > 12 102 Ba 0.83333333333333 0.00000000000000 0.10285353654493 137.327 > 12 103 Ba 0.16666666666667 0.33333333333333 0.10285353654493 137.327 > 12 104 Ba 0.50000000000000 0.33333333333333 0.10285353654493 137.327 > 12 105 Ba 0.83333333333333 0.33333333333333 0.10285353654493 137.327 > 12 106 Ba 0.16666666666667 0.66666666666667 0.10285353654493 137.327 > 12 107 Ba 0.50000000000000 0.66666666666667 0.10285353654493 137.327 > 12 108 Ba 0.83333333333333 0.66666666666667 0.10285353654493 137.327 > 12 *109 Ba 0.00000000000000 0.16666666666667 0.61949548895455 137.327 > 13 110 Ba 0.33333333333333 0.16666666666667 0.61949548895455 137.327 > 13 111 Ba 0.66666666666667 0.16666666666667 0.61949548895455 137.327 > 13 112 Ba 0.00000000000000 0.50000000000000 0.61949548895455 137.327 > 13 113 Ba 0.33333333333333 0.50000000000000 0.61949548895455 137.327 > 13 114 Ba 0.66666666666667 0.50000000000000 0.61949548895455 137.327 > 13 115 Ba 0.00000000000000 0.83333333333333 0.61949548895455 137.327 > 13 116 Ba 0.33333333333333 0.83333333333333 0.61949548895455 137.327 > 13 117 Ba 0.66666666666667 0.83333333333333 0.61949548895455 137.327 > 13 118 Ba 0.16666666666667 0.00000000000000 0.38050451104545 137.327 > 14 119 Ba 0.50000000000000 0.00000000000000 0.38050451104545 137.327 > 14 120 Ba 0.83333333333333 0.00000000000000 0.38050451104545 137.327 > 14 121 Ba 0.16666666666667 0.33333333333333 0.38050451104545 137.327 > 14 122 Ba 0.50000000000000 0.33333333333333 0.38050451104545 137.327 > 14 123 Ba 0.83333333333333 0.33333333333333 0.38050451104545 137.327 > 14 124 Ba 0.16666666666667 0.66666666666667 0.38050451104545 137.327 > 14 125 Ba 0.50000000000000 0.66666666666667 0.38050451104545 137.327 > 14 126 Ba 0.83333333333333 0.66666666666667 0.38050451104545 137.327 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0432898 0.0000000 0.0000000 0.0000000 4.0432898 0.0000000 0.0000000 0.0000000 3.8409040 -------------------------- Born effective charges -------------------------- 1 O -2.8061401 0.0000000 0.0000000 0.0000000 -2.2296259 0.0000000 0.0000000 0.0000000 -1.7381752 2 O -2.2296259 0.0000000 0.0000000 0.0000000 -2.8061401 0.0000000 0.0000000 0.0000000 -1.7381752 3 O -2.1324474 0.0000000 0.0000000 0.0000000 -2.1324474 0.0000000 0.0000000 0.0000000 -2.4473101 4 O -2.1324474 0.0000000 0.0000000 0.0000000 -2.1324474 0.0000000 0.0000000 0.0000000 -2.4473101 5 O -2.8061401 0.0000000 0.0000000 0.0000000 -2.2296259 0.0000000 0.0000000 0.0000000 -1.7381752 6 O -2.2296259 0.0000000 0.0000000 0.0000000 -2.8061401 0.0000000 0.0000000 0.0000000 -1.7381752 7 F -1.2319656 0.0000000 0.0000000 0.0000000 -1.2319656 0.0000000 0.0000000 0.0000000 -2.0971589 8 F -1.2319656 0.0000000 0.0000000 0.0000000 -1.2319656 0.0000000 0.0000000 0.0000000 -2.0971589 9 In 3.4211402 0.0000000 0.0000000 0.0000000 3.4211402 0.0000000 0.0000000 0.0000000 2.3487147 10 In 3.4211402 0.0000000 0.0000000 0.0000000 3.4211402 0.0000000 0.0000000 0.0000000 2.3487147 11 Ba 2.4937304 0.0000000 0.0000000 0.0000000 2.4937304 0.0000000 0.0000000 0.0000000 2.5209746 12 Ba 2.4937304 0.0000000 0.0000000 0.0000000 2.4937304 0.0000000 0.0000000 0.0000000 2.5209746 13 Ba 2.4853084 0.0000000 0.0000000 0.0000000 2.4853084 0.0000000 0.0000000 0.0000000 3.1511301 14 Ba 2.4853084 0.0000000 0.0000000 0.0000000 2.4853084 0.0000000 0.0000000 0.0000000 3.1511301 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 8421/8421 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 620 Number of blocks in projector: 620 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: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (620, 607), data: False |-- (56, 56), data: True |-- (144, 138), data: True |-- (196, 196), data: True |-- (224, 217), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.551 Solver_block: 160 / 160 - Time: 0.388 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.951 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 378/378 Permutation basis: 8421/8421 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 620 Number of blocks in projector: 620 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: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (620, 607), data: False |-- (56, 56), data: True |-- (144, 138), data: True |-- (196, 196), data: True |-- (224, 217), 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 04:49:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:49:43]------------------------- 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): [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.169901990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.169901990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.917824110000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.25936690830454 15.999 2 O 0.00000000000000 0.00000000000000 0.25936690830454 15.999 3 O 0.50000000000000 0.00000000000000 0.91854289860846 15.999 4 O 0.00000000000000 0.50000000000000 0.08145710139154 15.999 5 O 0.00000000000000 0.00000000000000 0.74063309169546 15.999 6 O 0.50000000000000 0.50000000000000 0.74063309169546 15.999 7 F 0.00000000000000 0.50000000000000 0.42632601784926 18.998 8 F 0.50000000000000 0.00000000000000 0.57367398215074 18.998 9 In 0.50000000000000 0.00000000000000 0.76688756753596 114.818 10 In 0.00000000000000 0.50000000000000 0.23311243246404 114.818 11 Ba 0.00000000000000 0.50000000000000 0.89714646345506 137.327 12 Ba 0.50000000000000 0.00000000000000 0.10285353654493 137.327 13 Ba 0.00000000000000 0.50000000000000 0.61949548895455 137.327 14 Ba 0.50000000000000 0.00000000000000 0.38050451104545 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.509705969999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.509705969999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.917824110000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.25936690830454 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.25936690830454 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.25936690830454 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.25936690830454 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.25936690830454 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.25936690830454 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.25936690830454 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.25936690830454 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.25936690830454 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.25936690830454 15.999 > 10 11 O 0.33333333333333 0.00000000000000 0.25936690830454 15.999 > 10 12 O 0.66666666666667 0.00000000000000 0.25936690830454 15.999 > 10 13 O 0.00000000000000 0.33333333333333 0.25936690830454 15.999 > 10 14 O 0.33333333333333 0.33333333333333 0.25936690830454 15.999 > 10 15 O 0.66666666666667 0.33333333333333 0.25936690830454 15.999 > 10 16 O 0.00000000000000 0.66666666666667 0.25936690830454 15.999 > 10 17 O 0.33333333333333 0.66666666666667 0.25936690830454 15.999 > 10 18 O 0.66666666666667 0.66666666666667 0.25936690830454 15.999 > 10 19 O 0.16666666666667 0.00000000000000 0.91854289860846 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.91854289860846 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.91854289860846 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.91854289860846 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.91854289860846 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.91854289860846 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.91854289860846 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.91854289860846 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.91854289860846 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.08145710139154 15.999 > 28 29 O 0.33333333333333 0.16666666666667 0.08145710139154 15.999 > 28 30 O 0.66666666666667 0.16666666666667 0.08145710139154 15.999 > 28 31 O 0.00000000000000 0.50000000000000 0.08145710139154 15.999 > 28 32 O 0.33333333333333 0.50000000000000 0.08145710139154 15.999 > 28 33 O 0.66666666666667 0.50000000000000 0.08145710139154 15.999 > 28 34 O 0.00000000000000 0.83333333333333 0.08145710139154 15.999 > 28 35 O 0.33333333333333 0.83333333333333 0.08145710139154 15.999 > 28 36 O 0.66666666666667 0.83333333333333 0.08145710139154 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.74063309169546 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.74063309169546 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.74063309169546 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.74063309169546 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.74063309169546 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.74063309169546 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.74063309169546 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.74063309169546 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.74063309169546 15.999 > 37 46 O 0.16666666666667 0.16666666666667 0.74063309169546 15.999 > 46 47 O 0.50000000000000 0.16666666666667 0.74063309169546 15.999 > 46 48 O 0.83333333333333 0.16666666666667 0.74063309169546 15.999 > 46 49 O 0.16666666666667 0.50000000000000 0.74063309169546 15.999 > 46 50 O 0.50000000000000 0.50000000000000 0.74063309169546 15.999 > 46 51 O 0.83333333333333 0.50000000000000 0.74063309169546 15.999 > 46 52 O 0.16666666666667 0.83333333333333 0.74063309169546 15.999 > 46 53 O 0.50000000000000 0.83333333333333 0.74063309169546 15.999 > 46 54 O 0.83333333333333 0.83333333333333 0.74063309169546 15.999 > 46 55 F 0.00000000000000 0.16666666666667 0.42632601784926 18.998 > 55 56 F 0.33333333333333 0.16666666666667 0.42632601784926 18.998 > 55 57 F 0.66666666666667 0.16666666666667 0.42632601784926 18.998 > 55 58 F 0.00000000000000 0.50000000000000 0.42632601784926 18.998 > 55 59 F 0.33333333333333 0.50000000000000 0.42632601784926 18.998 > 55 60 F 0.66666666666667 0.50000000000000 0.42632601784926 18.998 > 55 61 F 0.00000000000000 0.83333333333333 0.42632601784926 18.998 > 55 62 F 0.33333333333333 0.83333333333333 0.42632601784926 18.998 > 55 63 F 0.66666666666667 0.83333333333333 0.42632601784926 18.998 > 55 64 F 0.16666666666667 0.00000000000000 0.57367398215074 18.998 > 64 65 F 0.50000000000000 0.00000000000000 0.57367398215074 18.998 > 64 66 F 0.83333333333333 0.00000000000000 0.57367398215074 18.998 > 64 67 F 0.16666666666667 0.33333333333333 0.57367398215074 18.998 > 64 68 F 0.50000000000000 0.33333333333333 0.57367398215074 18.998 > 64 69 F 0.83333333333333 0.33333333333333 0.57367398215074 18.998 > 64 70 F 0.16666666666667 0.66666666666667 0.57367398215074 18.998 > 64 71 F 0.50000000000000 0.66666666666667 0.57367398215074 18.998 > 64 72 F 0.83333333333333 0.66666666666667 0.57367398215074 18.998 > 64 73 In 0.16666666666667 0.00000000000000 0.76688756753596 114.818 > 73 74 In 0.50000000000000 0.00000000000000 0.76688756753596 114.818 > 73 75 In 0.83333333333333 0.00000000000000 0.76688756753596 114.818 > 73 76 In 0.16666666666667 0.33333333333333 0.76688756753596 114.818 > 73 77 In 0.50000000000000 0.33333333333333 0.76688756753596 114.818 > 73 78 In 0.83333333333333 0.33333333333333 0.76688756753596 114.818 > 73 79 In 0.16666666666667 0.66666666666667 0.76688756753596 114.818 > 73 80 In 0.50000000000000 0.66666666666667 0.76688756753596 114.818 > 73 81 In 0.83333333333333 0.66666666666667 0.76688756753596 114.818 > 73 82 In 0.00000000000000 0.16666666666667 0.23311243246404 114.818 > 82 83 In 0.33333333333333 0.16666666666667 0.23311243246404 114.818 > 82 84 In 0.66666666666667 0.16666666666667 0.23311243246404 114.818 > 82 85 In 0.00000000000000 0.50000000000000 0.23311243246404 114.818 > 82 86 In 0.33333333333333 0.50000000000000 0.23311243246404 114.818 > 82 87 In 0.66666666666667 0.50000000000000 0.23311243246404 114.818 > 82 88 In 0.00000000000000 0.83333333333333 0.23311243246404 114.818 > 82 89 In 0.33333333333333 0.83333333333333 0.23311243246404 114.818 > 82 90 In 0.66666666666667 0.83333333333333 0.23311243246404 114.818 > 82 91 Ba 0.00000000000000 0.16666666666667 0.89714646345506 137.327 > 91 92 Ba 0.33333333333333 0.16666666666667 0.89714646345506 137.327 > 91 93 Ba 0.66666666666667 0.16666666666667 0.89714646345506 137.327 > 91 94 Ba 0.00000000000000 0.50000000000000 0.89714646345506 137.327 > 91 95 Ba 0.33333333333333 0.50000000000000 0.89714646345506 137.327 > 91 96 Ba 0.66666666666667 0.50000000000000 0.89714646345506 137.327 > 91 97 Ba 0.00000000000000 0.83333333333333 0.89714646345506 137.327 > 91 98 Ba 0.33333333333333 0.83333333333333 0.89714646345506 137.327 > 91 99 Ba 0.66666666666667 0.83333333333333 0.89714646345506 137.327 > 91 100 Ba 0.16666666666667 0.00000000000000 0.10285353654493 137.327 > 100 101 Ba 0.50000000000000 0.00000000000000 0.10285353654493 137.327 > 100 102 Ba 0.83333333333333 0.00000000000000 0.10285353654493 137.327 > 100 103 Ba 0.16666666666667 0.33333333333333 0.10285353654493 137.327 > 100 104 Ba 0.50000000000000 0.33333333333333 0.10285353654493 137.327 > 100 105 Ba 0.83333333333333 0.33333333333333 0.10285353654493 137.327 > 100 106 Ba 0.16666666666667 0.66666666666667 0.10285353654493 137.327 > 100 107 Ba 0.50000000000000 0.66666666666667 0.10285353654493 137.327 > 100 108 Ba 0.83333333333333 0.66666666666667 0.10285353654493 137.327 > 100 109 Ba 0.00000000000000 0.16666666666667 0.61949548895455 137.327 > 109 110 Ba 0.33333333333333 0.16666666666667 0.61949548895455 137.327 > 109 111 Ba 0.66666666666667 0.16666666666667 0.61949548895455 137.327 > 109 112 Ba 0.00000000000000 0.50000000000000 0.61949548895455 137.327 > 109 113 Ba 0.33333333333333 0.50000000000000 0.61949548895455 137.327 > 109 114 Ba 0.66666666666667 0.50000000000000 0.61949548895455 137.327 > 109 115 Ba 0.00000000000000 0.83333333333333 0.61949548895455 137.327 > 109 116 Ba 0.33333333333333 0.83333333333333 0.61949548895455 137.327 > 109 117 Ba 0.66666666666667 0.83333333333333 0.61949548895455 137.327 > 109 118 Ba 0.16666666666667 0.00000000000000 0.38050451104545 137.327 > 118 119 Ba 0.50000000000000 0.00000000000000 0.38050451104545 137.327 > 118 120 Ba 0.83333333333333 0.00000000000000 0.38050451104545 137.327 > 118 121 Ba 0.16666666666667 0.33333333333333 0.38050451104545 137.327 > 118 122 Ba 0.50000000000000 0.33333333333333 0.38050451104545 137.327 > 118 123 Ba 0.83333333333333 0.33333333333333 0.38050451104545 137.327 > 118 124 Ba 0.16666666666667 0.66666666666667 0.38050451104545 137.327 > 118 125 Ba 0.50000000000000 0.66666666666667 0.38050451104545 137.327 > 118 126 Ba 0.83333333333333 0.66666666666667 0.38050451104545 137.327 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0432898 0.0000000 0.0000000 0.0000000 4.0432898 0.0000000 0.0000000 0.0000000 3.8409040 -------------------------- Born effective charges -------------------------- 1 O -2.8061401 0.0000000 0.0000000 0.0000000 -2.2296259 0.0000000 0.0000000 0.0000000 -1.7381752 2 O -2.2296259 0.0000000 0.0000000 0.0000000 -2.8061401 0.0000000 0.0000000 0.0000000 -1.7381752 3 O -2.1324474 0.0000000 0.0000000 0.0000000 -2.1324474 0.0000000 0.0000000 0.0000000 -2.4473101 4 O -2.1324474 0.0000000 0.0000000 0.0000000 -2.1324474 0.0000000 0.0000000 0.0000000 -2.4473101 5 O -2.8061401 0.0000000 0.0000000 0.0000000 -2.2296259 0.0000000 0.0000000 0.0000000 -1.7381752 6 O -2.2296259 0.0000000 0.0000000 0.0000000 -2.8061401 0.0000000 0.0000000 0.0000000 -1.7381752 7 F -1.2319656 0.0000000 0.0000000 0.0000000 -1.2319656 0.0000000 0.0000000 0.0000000 -2.0971589 8 F -1.2319656 0.0000000 0.0000000 0.0000000 -1.2319656 0.0000000 0.0000000 0.0000000 -2.0971589 9 In 3.4211402 0.0000000 0.0000000 0.0000000 3.4211402 0.0000000 0.0000000 0.0000000 2.3487147 10 In 3.4211402 0.0000000 0.0000000 0.0000000 3.4211402 0.0000000 0.0000000 0.0000000 2.3487147 11 Ba 2.4937304 0.0000000 0.0000000 0.0000000 2.4937304 0.0000000 0.0000000 0.0000000 2.5209746 12 Ba 2.4937304 0.0000000 0.0000000 0.0000000 2.4937304 0.0000000 0.0000000 0.0000000 2.5209746 13 Ba 2.4853084 0.0000000 0.0000000 0.0000000 2.4853084 0.0000000 0.0000000 0.0000000 3.1511301 14 Ba 2.4853084 0.0000000 0.0000000 0.0000000 2.4853084 0.0000000 0.0000000 0.0000000 3.1511301 ---------------------------------------------------------------------------- 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[ 19, 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[ 55, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, 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[ 109, 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: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 04:49:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:49:56]------------------------- 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): [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.169901990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.169901990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.917824110000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.25936690830454 15.999 2 O 0.00000000000000 0.00000000000000 0.25936690830454 15.999 3 O 0.50000000000000 0.00000000000000 0.91854289860846 15.999 4 O 0.00000000000000 0.50000000000000 0.08145710139154 15.999 5 O 0.00000000000000 0.00000000000000 0.74063309169546 15.999 6 O 0.50000000000000 0.50000000000000 0.74063309169546 15.999 7 F 0.00000000000000 0.50000000000000 0.42632601784926 18.998 8 F 0.50000000000000 0.00000000000000 0.57367398215074 18.998 9 In 0.50000000000000 0.00000000000000 0.76688756753596 114.818 10 In 0.00000000000000 0.50000000000000 0.23311243246404 114.818 11 Ba 0.00000000000000 0.50000000000000 0.89714646345506 137.327 12 Ba 0.50000000000000 0.00000000000000 0.10285353654493 137.327 13 Ba 0.00000000000000 0.50000000000000 0.61949548895455 137.327 14 Ba 0.50000000000000 0.00000000000000 0.38050451104545 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.509705969999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.509705969999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.917824110000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.25936690830454 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.25936690830454 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.25936690830454 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.25936690830454 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.25936690830454 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.25936690830454 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.25936690830454 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.25936690830454 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.25936690830454 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.25936690830454 15.999 > 10 11 O 0.33333333333333 0.00000000000000 0.25936690830454 15.999 > 10 12 O 0.66666666666667 0.00000000000000 0.25936690830454 15.999 > 10 13 O 0.00000000000000 0.33333333333333 0.25936690830454 15.999 > 10 14 O 0.33333333333333 0.33333333333333 0.25936690830454 15.999 > 10 15 O 0.66666666666667 0.33333333333333 0.25936690830454 15.999 > 10 16 O 0.00000000000000 0.66666666666667 0.25936690830454 15.999 > 10 17 O 0.33333333333333 0.66666666666667 0.25936690830454 15.999 > 10 18 O 0.66666666666667 0.66666666666667 0.25936690830454 15.999 > 10 19 O 0.16666666666667 0.00000000000000 0.91854289860846 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.91854289860846 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.91854289860846 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.91854289860846 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.91854289860846 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.91854289860846 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.91854289860846 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.91854289860846 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.91854289860846 15.999 > 19 28 O 0.00000000000000 0.16666666666667 0.08145710139154 15.999 > 28 29 O 0.33333333333333 0.16666666666667 0.08145710139154 15.999 > 28 30 O 0.66666666666667 0.16666666666667 0.08145710139154 15.999 > 28 31 O 0.00000000000000 0.50000000000000 0.08145710139154 15.999 > 28 32 O 0.33333333333333 0.50000000000000 0.08145710139154 15.999 > 28 33 O 0.66666666666667 0.50000000000000 0.08145710139154 15.999 > 28 34 O 0.00000000000000 0.83333333333333 0.08145710139154 15.999 > 28 35 O 0.33333333333333 0.83333333333333 0.08145710139154 15.999 > 28 36 O 0.66666666666667 0.83333333333333 0.08145710139154 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.74063309169546 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.74063309169546 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.74063309169546 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.74063309169546 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.74063309169546 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.74063309169546 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.74063309169546 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.74063309169546 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.74063309169546 15.999 > 37 46 O 0.16666666666667 0.16666666666667 0.74063309169546 15.999 > 46 47 O 0.50000000000000 0.16666666666667 0.74063309169546 15.999 > 46 48 O 0.83333333333333 0.16666666666667 0.74063309169546 15.999 > 46 49 O 0.16666666666667 0.50000000000000 0.74063309169546 15.999 > 46 50 O 0.50000000000000 0.50000000000000 0.74063309169546 15.999 > 46 51 O 0.83333333333333 0.50000000000000 0.74063309169546 15.999 > 46 52 O 0.16666666666667 0.83333333333333 0.74063309169546 15.999 > 46 53 O 0.50000000000000 0.83333333333333 0.74063309169546 15.999 > 46 54 O 0.83333333333333 0.83333333333333 0.74063309169546 15.999 > 46 55 F 0.00000000000000 0.16666666666667 0.42632601784926 18.998 > 55 56 F 0.33333333333333 0.16666666666667 0.42632601784926 18.998 > 55 57 F 0.66666666666667 0.16666666666667 0.42632601784926 18.998 > 55 58 F 0.00000000000000 0.50000000000000 0.42632601784926 18.998 > 55 59 F 0.33333333333333 0.50000000000000 0.42632601784926 18.998 > 55 60 F 0.66666666666667 0.50000000000000 0.42632601784926 18.998 > 55 61 F 0.00000000000000 0.83333333333333 0.42632601784926 18.998 > 55 62 F 0.33333333333333 0.83333333333333 0.42632601784926 18.998 > 55 63 F 0.66666666666667 0.83333333333333 0.42632601784926 18.998 > 55 64 F 0.16666666666667 0.00000000000000 0.57367398215074 18.998 > 64 65 F 0.50000000000000 0.00000000000000 0.57367398215074 18.998 > 64 66 F 0.83333333333333 0.00000000000000 0.57367398215074 18.998 > 64 67 F 0.16666666666667 0.33333333333333 0.57367398215074 18.998 > 64 68 F 0.50000000000000 0.33333333333333 0.57367398215074 18.998 > 64 69 F 0.83333333333333 0.33333333333333 0.57367398215074 18.998 > 64 70 F 0.16666666666667 0.66666666666667 0.57367398215074 18.998 > 64 71 F 0.50000000000000 0.66666666666667 0.57367398215074 18.998 > 64 72 F 0.83333333333333 0.66666666666667 0.57367398215074 18.998 > 64 73 In 0.16666666666667 0.00000000000000 0.76688756753596 114.818 > 73 74 In 0.50000000000000 0.00000000000000 0.76688756753596 114.818 > 73 75 In 0.83333333333333 0.00000000000000 0.76688756753596 114.818 > 73 76 In 0.16666666666667 0.33333333333333 0.76688756753596 114.818 > 73 77 In 0.50000000000000 0.33333333333333 0.76688756753596 114.818 > 73 78 In 0.83333333333333 0.33333333333333 0.76688756753596 114.818 > 73 79 In 0.16666666666667 0.66666666666667 0.76688756753596 114.818 > 73 80 In 0.50000000000000 0.66666666666667 0.76688756753596 114.818 > 73 81 In 0.83333333333333 0.66666666666667 0.76688756753596 114.818 > 73 82 In 0.00000000000000 0.16666666666667 0.23311243246404 114.818 > 82 83 In 0.33333333333333 0.16666666666667 0.23311243246404 114.818 > 82 84 In 0.66666666666667 0.16666666666667 0.23311243246404 114.818 > 82 85 In 0.00000000000000 0.50000000000000 0.23311243246404 114.818 > 82 86 In 0.33333333333333 0.50000000000000 0.23311243246404 114.818 > 82 87 In 0.66666666666667 0.50000000000000 0.23311243246404 114.818 > 82 88 In 0.00000000000000 0.83333333333333 0.23311243246404 114.818 > 82 89 In 0.33333333333333 0.83333333333333 0.23311243246404 114.818 > 82 90 In 0.66666666666667 0.83333333333333 0.23311243246404 114.818 > 82 91 Ba 0.00000000000000 0.16666666666667 0.89714646345506 137.327 > 91 92 Ba 0.33333333333333 0.16666666666667 0.89714646345506 137.327 > 91 93 Ba 0.66666666666667 0.16666666666667 0.89714646345506 137.327 > 91 94 Ba 0.00000000000000 0.50000000000000 0.89714646345506 137.327 > 91 95 Ba 0.33333333333333 0.50000000000000 0.89714646345506 137.327 > 91 96 Ba 0.66666666666667 0.50000000000000 0.89714646345506 137.327 > 91 97 Ba 0.00000000000000 0.83333333333333 0.89714646345506 137.327 > 91 98 Ba 0.33333333333333 0.83333333333333 0.89714646345506 137.327 > 91 99 Ba 0.66666666666667 0.83333333333333 0.89714646345506 137.327 > 91 100 Ba 0.16666666666667 0.00000000000000 0.10285353654493 137.327 > 100 101 Ba 0.50000000000000 0.00000000000000 0.10285353654493 137.327 > 100 102 Ba 0.83333333333333 0.00000000000000 0.10285353654493 137.327 > 100 103 Ba 0.16666666666667 0.33333333333333 0.10285353654493 137.327 > 100 104 Ba 0.50000000000000 0.33333333333333 0.10285353654493 137.327 > 100 105 Ba 0.83333333333333 0.33333333333333 0.10285353654493 137.327 > 100 106 Ba 0.16666666666667 0.66666666666667 0.10285353654493 137.327 > 100 107 Ba 0.50000000000000 0.66666666666667 0.10285353654493 137.327 > 100 108 Ba 0.83333333333333 0.66666666666667 0.10285353654493 137.327 > 100 109 Ba 0.00000000000000 0.16666666666667 0.61949548895455 137.327 > 109 110 Ba 0.33333333333333 0.16666666666667 0.61949548895455 137.327 > 109 111 Ba 0.66666666666667 0.16666666666667 0.61949548895455 137.327 > 109 112 Ba 0.00000000000000 0.50000000000000 0.61949548895455 137.327 > 109 113 Ba 0.33333333333333 0.50000000000000 0.61949548895455 137.327 > 109 114 Ba 0.66666666666667 0.50000000000000 0.61949548895455 137.327 > 109 115 Ba 0.00000000000000 0.83333333333333 0.61949548895455 137.327 > 109 116 Ba 0.33333333333333 0.83333333333333 0.61949548895455 137.327 > 109 117 Ba 0.66666666666667 0.83333333333333 0.61949548895455 137.327 > 109 118 Ba 0.16666666666667 0.00000000000000 0.38050451104545 137.327 > 118 119 Ba 0.50000000000000 0.00000000000000 0.38050451104545 137.327 > 118 120 Ba 0.83333333333333 0.00000000000000 0.38050451104545 137.327 > 118 121 Ba 0.16666666666667 0.33333333333333 0.38050451104545 137.327 > 118 122 Ba 0.50000000000000 0.33333333333333 0.38050451104545 137.327 > 118 123 Ba 0.83333333333333 0.33333333333333 0.38050451104545 137.327 > 118 124 Ba 0.16666666666667 0.66666666666667 0.38050451104545 137.327 > 118 125 Ba 0.50000000000000 0.66666666666667 0.38050451104545 137.327 > 118 126 Ba 0.83333333333333 0.66666666666667 0.38050451104545 137.327 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0432898 0.0000000 0.0000000 0.0000000 4.0432898 0.0000000 0.0000000 0.0000000 3.8409040 -------------------------- Born effective charges -------------------------- 1 O -2.8061401 0.0000000 0.0000000 0.0000000 -2.2296259 0.0000000 0.0000000 0.0000000 -1.7381752 2 O -2.2296259 0.0000000 0.0000000 0.0000000 -2.8061401 0.0000000 0.0000000 0.0000000 -1.7381752 3 O -2.1324474 0.0000000 0.0000000 0.0000000 -2.1324474 0.0000000 0.0000000 0.0000000 -2.4473101 4 O -2.1324474 0.0000000 0.0000000 0.0000000 -2.1324474 0.0000000 0.0000000 0.0000000 -2.4473101 5 O -2.8061401 0.0000000 0.0000000 0.0000000 -2.2296259 0.0000000 0.0000000 0.0000000 -1.7381752 6 O -2.2296259 0.0000000 0.0000000 0.0000000 -2.8061401 0.0000000 0.0000000 0.0000000 -1.7381752 7 F -1.2319656 0.0000000 0.0000000 0.0000000 -1.2319656 0.0000000 0.0000000 0.0000000 -2.0971589 8 F -1.2319656 0.0000000 0.0000000 0.0000000 -1.2319656 0.0000000 0.0000000 0.0000000 -2.0971589 9 In 3.4211402 0.0000000 0.0000000 0.0000000 3.4211402 0.0000000 0.0000000 0.0000000 2.3487147 10 In 3.4211402 0.0000000 0.0000000 0.0000000 3.4211402 0.0000000 0.0000000 0.0000000 2.3487147 11 Ba 2.4937304 0.0000000 0.0000000 0.0000000 2.4937304 0.0000000 0.0000000 0.0000000 2.5209746 12 Ba 2.4937304 0.0000000 0.0000000 0.0000000 2.4937304 0.0000000 0.0000000 0.0000000 2.5209746 13 Ba 2.4853084 0.0000000 0.0000000 0.0000000 2.4853084 0.0000000 0.0000000 0.0000000 3.1511301 14 Ba 2.4853084 0.0000000 0.0000000 0.0000000 2.4853084 0.0000000 0.0000000 0.0000000 3.1511301 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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 ... [ 12 12 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.67, Number of G-points: 287, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.213 ( -0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 -0.000) 0.000 2.006 ( -0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 -0.000) 0.000 2.193 ( -0.000 -0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 -0.000 0.000) 0.000 2.961 ( 0.000 -0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 -0.000) 0.000 3.503 ( 0.000 0.000 0.000) 0.000 3.503 ( -0.000 0.000 -0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.113 ( -0.000 -0.000 0.000) 0.000 4.113 ( 0.000 0.000 0.000) 0.000 4.477 ( -0.000 0.000 0.000) 0.000 4.640 ( 0.000 -0.000 0.000) 0.000 4.640 ( 0.000 -0.000 0.000) 0.000 4.782 ( 0.000 0.000 0.000) 0.000 5.217 ( 0.000 0.000 0.000) 0.000 5.217 ( 0.000 -0.000 0.000) 0.000 6.265 ( 0.000 0.000 0.000) 0.000 6.318 ( -0.000 0.000 -0.000) 0.000 6.731 ( -0.000 0.000 0.000) 0.000 6.733 ( 0.000 0.000 0.000) 0.000 7.638 ( 0.000 -0.000 0.000) 0.000 7.638 ( -0.000 0.000 0.000) 0.000 7.648 ( 0.000 -0.000 -0.000) 0.000 7.648 ( 0.000 -0.000 0.000) 0.000 10.294 ( 0.000 0.000 0.000) 0.000 11.745 ( 0.000 0.000 -0.000) 0.000 15.842 ( 0.000 0.000 0.000) 0.000 16.578 ( 0.000 0.000 0.000) 0.000 17.315 ( -0.000 0.000 0.000) 0.000 17.315 ( 0.000 0.000 0.000) 0.000 17.321 ( 0.000 -0.000 0.000) 0.000 17.321 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 22.592 0.000 0.000) 22.592 0.555 ( 26.878 0.000 0.000) 26.878 0.924 ( 44.532 0.000 0.000) 44.532 1.333 ( 11.043 0.000 0.000) 11.043 1.432 ( 18.131 0.000 0.000) 18.131 2.000 ( -4.890 0.000 0.000) 4.890 2.013 ( 0.694 0.000 0.000) 0.694 2.195 ( 0.105 0.000 0.000) 0.105 2.222 ( 2.816 0.000 0.000) 2.816 2.722 ( 2.767 0.000 0.000) 2.767 2.818 ( -3.789 0.000 0.000) 3.789 3.005 ( -8.075 0.000 0.000) 8.075 3.094 ( 0.395 0.000 0.000) 0.395 3.227 ( 7.224 0.000 0.000) 7.224 3.376 ( 15.483 0.000 0.000) 15.483 3.562 ( 5.604 0.000 0.000) 5.604 3.929 ( -6.391 0.000 0.000) 6.391 4.083 ( 0.628 0.000 0.000) 0.628 4.097 ( 0.084 0.000 0.000) 0.084 4.124 ( 0.992 0.000 0.000) 0.992 4.555 ( 6.159 0.000 0.000) 6.159 4.694 ( 5.406 0.000 0.000) 5.406 4.895 ( 12.054 0.000 0.000) 12.054 5.258 ( 4.000 0.000 0.000) 4.000 5.363 ( 14.011 0.000 0.000) 14.011 5.428 ( 11.091 0.000 0.000) 11.091 6.347 ( 5.347 0.000 0.000) 5.347 6.364 ( -3.590 0.000 0.000) 3.590 6.536 ( -3.221 0.000 0.000) 3.221 6.734 ( 1.864 0.000 0.000) 1.864 7.677 ( 3.824 0.000 0.000) 3.824 7.687 ( 3.825 0.000 0.000) 3.825 8.022 ( 28.241 0.000 0.000) 28.241 10.251 ( -3.913 0.000 0.000) 3.913 10.828 ( -0.447 0.000 0.000) 0.447 11.586 ( -15.192 0.000 0.000) 15.192 15.765 ( -7.307 0.000 0.000) 7.307 16.136 ( -30.464 0.000 0.000) 30.464 17.321 ( 0.565 0.000 0.000) 0.565 17.326 ( 0.548 0.000 0.000) 0.548 17.732 ( 27.127 0.000 0.000) 27.127 18.678 ( -0.988 0.000 0.000) 0.988 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.17 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 23.838 0.000 0.000) 23.838 1.060 ( 23.346 0.000 0.000) 23.346 1.603 ( 14.813 0.000 0.000) 14.813 1.748 ( 35.617 0.000 0.000) 35.617 1.780 ( 14.096 0.000 0.000) 14.096 1.924 ( -0.162 0.000 0.000) 0.162 2.031 ( 1.138 0.000 0.000) 1.138 2.195 ( -0.199 0.000 0.000) 0.199 2.308 ( 5.788 0.000 0.000) 5.788 2.753 ( -13.457 0.000 0.000) 13.457 2.795 ( 4.308 0.000 0.000) 4.308 2.863 ( 7.978 0.000 0.000) 7.978 3.102 ( 0.359 0.000 0.000) 0.359 3.422 ( 7.788 0.000 0.000) 7.788 3.494 ( -3.512 0.000 0.000) 3.512 3.704 ( 7.924 0.000 0.000) 7.924 3.793 ( -6.067 0.000 0.000) 6.067 4.112 ( 2.344 0.000 0.000) 2.344 4.149 ( 1.367 0.000 0.000) 1.367 4.303 ( 20.579 0.000 0.000) 20.579 4.681 ( 6.456 0.000 0.000) 6.456 4.855 ( 10.600 0.000 0.000) 10.600 5.242 ( 20.541 0.000 0.000) 20.541 5.370 ( 6.980 0.000 0.000) 6.980 5.718 ( 18.160 0.000 0.000) 18.160 5.719 ( 17.873 0.000 0.000) 17.873 6.166 ( -5.860 0.000 0.000) 5.860 6.347 ( -5.294 0.000 0.000) 5.294 6.763 ( 17.353 0.000 0.000) 17.353 6.888 ( 12.746 0.000 0.000) 12.746 7.784 ( 6.704 0.000 0.000) 6.704 7.794 ( 6.683 0.000 0.000) 6.683 8.566 ( 23.961 0.000 0.000) 23.961 10.163 ( -3.992 0.000 0.000) 3.992 10.807 ( -2.195 0.000 0.000) 2.195 11.192 ( -22.309 0.000 0.000) 22.309 15.560 ( -25.991 0.000 0.000) 25.991 15.576 ( -10.962 0.000 0.000) 10.962 17.337 ( 1.024 0.000 0.000) 1.024 17.342 ( 0.991 0.000 0.000) 0.991 18.193 ( 17.754 0.000 0.000) 17.754 18.643 ( -2.560 0.000 0.000) 2.560 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 21.736 0.000 0.000) 21.736 1.480 ( 18.544 0.000 0.000) 18.544 1.866 ( -1.291 0.000 0.000) 1.291 1.887 ( 12.959 0.000 0.000) 12.959 1.985 ( 8.059 0.000 0.000) 8.059 2.058 ( 1.560 0.000 0.000) 1.560 2.185 ( -0.759 0.000 0.000) 0.759 2.424 ( 4.764 0.000 0.000) 4.764 2.453 ( 27.154 0.000 0.000) 27.154 2.553 ( -3.006 0.000 0.000) 3.006 2.884 ( 4.420 0.000 0.000) 4.420 3.086 ( 11.254 0.000 0.000) 11.254 3.105 ( -0.114 0.000 0.000) 0.114 3.383 ( -3.705 0.000 0.000) 3.705 3.449 ( -4.110 0.000 0.000) 4.110 3.700 ( -4.511 0.000 0.000) 4.511 3.857 ( 7.101 0.000 0.000) 7.101 4.173 ( 0.968 0.000 0.000) 0.968 4.232 ( 9.653 0.000 0.000) 9.653 4.674 ( 9.959 0.000 0.000) 9.959 4.896 ( 19.135 0.000 0.000) 19.135 5.104 ( 13.748 0.000 0.000) 13.748 5.523 ( 7.876 0.000 0.000) 7.876 5.617 ( 15.402 0.000 0.000) 15.402 5.856 ( -1.953 0.000 0.000) 1.953 6.092 ( 8.595 0.000 0.000) 8.595 6.259 ( 8.094 0.000 0.000) 8.094 6.363 ( 21.760 0.000 0.000) 21.760 7.131 ( 18.249 0.000 0.000) 18.249 7.164 ( 13.665 0.000 0.000) 13.665 7.933 ( 7.832 0.000 0.000) 7.832 7.942 ( 7.764 0.000 0.000) 7.764 8.935 ( 12.797 0.000 0.000) 12.797 10.135 ( 2.035 0.000 0.000) 2.035 10.610 ( -21.026 0.000 0.000) 21.026 10.869 ( -5.666 0.000 0.000) 5.666 15.118 ( -18.023 0.000 0.000) 18.023 15.345 ( -11.818 0.000 0.000) 11.818 17.360 ( 1.259 0.000 0.000) 1.259 17.364 ( 1.209 0.000 0.000) 1.209 18.431 ( 6.433 0.000 0.000) 6.433 18.575 ( -4.140 0.000 0.000) 4.140 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.33 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 12.270 0.000 0.000) 12.270 1.795 ( 12.890 0.000 0.000) 12.890 1.847 ( -0.414 0.000 0.000) 0.414 2.097 ( 2.495 0.000 0.000) 2.495 2.098 ( 7.105 0.000 0.000) 7.105 2.170 ( -0.011 0.000 0.000) 0.011 2.181 ( 13.323 0.000 0.000) 13.323 2.476 ( -0.764 0.000 0.000) 0.764 2.483 ( 1.248 0.000 0.000) 1.248 2.965 ( 3.512 0.000 0.000) 3.512 2.980 ( 19.520 0.000 0.000) 19.520 3.097 ( -0.657 0.000 0.000) 0.657 3.146 ( -2.460 0.000 0.000) 2.460 3.337 ( -5.947 0.000 0.000) 5.947 3.495 ( 11.246 0.000 0.000) 11.246 3.583 ( -6.291 0.000 0.000) 6.291 3.982 ( 5.383 0.000 0.000) 5.383 4.184 ( 0.027 0.000 0.000) 0.027 4.450 ( 10.941 0.000 0.000) 10.941 4.775 ( 2.560 0.000 0.000) 2.560 5.320 ( 20.090 0.000 0.000) 20.090 5.379 ( 13.124 0.000 0.000) 13.124 5.667 ( 6.106 0.000 0.000) 6.106 5.814 ( -1.388 0.000 0.000) 1.388 5.842 ( 7.009 0.000 0.000) 7.009 6.005 ( -6.191 0.000 0.000) 6.191 6.696 ( 23.301 0.000 0.000) 23.301 6.802 ( 20.096 0.000 0.000) 20.096 7.412 ( 10.928 0.000 0.000) 10.928 7.453 ( 13.223 0.000 0.000) 13.223 8.083 ( 6.840 0.000 0.000) 6.840 8.090 ( 6.712 0.000 0.000) 6.712 9.107 ( 5.893 0.000 0.000) 5.893 10.152 ( -22.460 0.000 0.000) 22.460 10.249 ( 8.665 0.000 0.000) 8.665 10.803 ( -2.846 0.000 0.000) 2.846 14.842 ( -9.598 0.000 0.000) 9.598 15.113 ( -11.191 0.000 0.000) 11.191 17.385 ( 1.163 0.000 0.000) 1.163 17.388 ( 1.098 0.000 0.000) 1.098 18.479 ( -0.772 0.000 0.000) 0.772 18.487 ( -4.393 0.000 0.000) 4.393 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.42 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 2.829 0.000 0.000) 2.829 1.852 ( 0.793 0.000 0.000) 0.793 1.987 ( 6.340 0.000 0.000) 6.340 2.118 ( -1.762 0.000 0.000) 1.762 2.164 ( 4.150 0.000 0.000) 4.150 2.232 ( 2.767 0.000 0.000) 2.767 2.475 ( 0.185 0.000 0.000) 0.185 2.485 ( 0.558 0.000 0.000) 0.558 2.518 ( 17.714 0.000 0.000) 17.714 3.023 ( 2.262 0.000 0.000) 2.262 3.080 ( -0.981 0.000 0.000) 0.981 3.116 ( 0.047 0.000 0.000) 0.047 3.131 ( -5.746 0.000 0.000) 5.746 3.227 ( -5.375 0.000 0.000) 5.375 3.566 ( 6.348 0.000 0.000) 6.348 3.673 ( 5.335 0.000 0.000) 5.335 4.074 ( 3.828 0.000 0.000) 3.828 4.173 ( -1.170 0.000 0.000) 1.170 4.642 ( 7.893 0.000 0.000) 7.893 4.798 ( -0.266 0.000 0.000) 0.266 5.606 ( 9.203 0.000 0.000) 9.203 5.659 ( 13.422 0.000 0.000) 13.422 5.751 ( 1.948 0.000 0.000) 1.948 5.806 ( 0.671 0.000 0.000) 0.671 5.867 ( -3.146 0.000 0.000) 3.146 5.948 ( -0.644 0.000 0.000) 0.644 7.075 ( 13.692 0.000 0.000) 13.692 7.120 ( 11.036 0.000 0.000) 11.036 7.593 ( 6.939 0.000 0.000) 6.939 7.642 ( 5.580 0.000 0.000) 5.580 8.194 ( 3.997 0.000 0.000) 3.997 8.198 ( 3.822 0.000 0.000) 3.822 9.231 ( 7.600 0.000 0.000) 7.600 9.743 ( -18.168 0.000 0.000) 18.168 10.441 ( 9.727 0.000 0.000) 9.727 10.732 ( -4.528 0.000 0.000) 4.528 14.731 ( -1.664 0.000 0.000) 1.664 14.908 ( -9.045 0.000 0.000) 9.045 17.404 ( 0.717 0.000 0.000) 0.717 17.406 ( 0.642 0.000 0.000) 0.642 18.415 ( -2.486 0.000 0.000) 2.486 18.436 ( -2.728 0.000 0.000) 2.728 ======================= Grid point 6 (7/84) ======================= q-point: (-0.50 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( -0.314 0.000 0.000) 0.314 1.867 ( 0.314 0.000 0.000) 0.314 2.072 ( -2.890 0.000 0.000) 2.890 2.072 ( 2.890 0.000 0.000) 2.890 2.236 ( -2.174 0.000 0.000) 2.174 2.236 ( 2.174 0.000 0.000) 2.174 2.479 ( -0.263 0.000 0.000) 0.263 2.479 ( 0.263 0.000 0.000) 0.263 2.879 ( -16.698 0.000 0.000) 16.698 2.879 ( 16.698 0.000 0.000) 16.698 3.058 ( -1.357 0.000 0.000) 1.357 3.058 ( 1.357 0.000 0.000) 1.357 3.146 ( -2.770 0.000 0.000) 2.770 3.146 ( 2.770 0.000 0.000) 2.770 3.690 ( -3.524 0.000 0.000) 3.524 3.690 ( 3.524 0.000 0.000) 3.524 4.136 ( -2.461 0.000 0.000) 2.461 4.136 ( 2.461 0.000 0.000) 2.461 4.759 ( -3.820 0.000 0.000) 3.820 4.759 ( 3.820 0.000 0.000) 3.820 5.735 ( -3.622 0.000 0.000) 3.622 5.735 ( 3.622 0.000 0.000) 3.622 5.810 ( -2.626 0.000 0.000) 2.626 5.810 ( 2.626 0.000 0.000) 2.626 5.883 ( -6.034 0.000 0.000) 6.034 5.883 ( 6.034 0.000 0.000) 6.034 7.224 ( -1.007 0.000 0.000) 1.007 7.224 ( 1.007 0.000 0.000) 1.007 7.680 ( -1.511 0.000 0.000) 1.511 7.680 ( 1.511 0.000 0.000) 1.511 8.236 ( -0.096 0.000 0.000) 0.096 8.236 ( 0.096 0.000 0.000) 0.096 9.433 ( -12.800 0.000 0.000) 12.800 9.433 ( 12.800 0.000 0.000) 12.800 10.615 ( -7.324 0.000 0.000) 7.324 10.615 ( 7.324 0.000 0.000) 7.324 14.766 ( -4.792 0.000 0.000) 4.792 14.766 ( 4.792 0.000 0.000) 4.792 17.412 ( -0.039 0.000 0.000) 0.039 17.412 ( 0.039 0.000 0.000) 0.039 18.397 ( -0.736 0.000 0.000) 0.736 18.397 ( 0.736 0.000 0.000) 0.736 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 12.746 12.746 0.000) 18.025 0.612 ( 16.101 16.101 0.000) 22.771 1.335 ( 5.295 5.295 0.000) 7.489 1.366 ( 30.593 30.593 0.000) 43.265 1.655 ( 15.090 15.090 0.000) 21.341 1.920 ( -5.282 -5.282 0.000) 7.470 2.050 ( 1.764 1.764 0.000) 2.495 2.212 ( 0.838 0.838 0.000) 1.186 2.227 ( 1.445 1.445 0.000) 2.044 2.691 ( -0.531 -0.531 0.000) 0.750 2.760 ( -1.249 -1.249 0.000) 1.766 3.109 ( 2.433 2.433 0.000) 3.441 3.227 ( 6.392 6.392 0.000) 9.040 3.329 ( 5.115 5.115 0.000) 7.233 3.423 ( 5.005 5.005 0.000) 7.079 3.451 ( -1.737 -1.737 0.000) 2.456 3.831 ( -6.239 -6.239 0.000) 8.823 4.015 ( -1.605 -1.605 0.000) 2.270 4.113 ( 4.309 4.309 0.000) 6.093 4.118 ( 0.602 0.602 0.000) 0.852 4.613 ( 4.789 4.789 0.000) 6.773 4.794 ( 7.774 7.774 0.000) 10.994 4.959 ( 7.715 7.715 0.000) 10.910 5.373 ( 7.774 7.774 0.000) 10.995 5.408 ( 7.630 7.630 0.000) 10.790 5.692 ( 15.298 15.298 0.000) 21.635 6.418 ( -5.615 -5.615 0.000) 7.941 6.421 ( 7.070 7.070 0.000) 9.999 6.492 ( 7.975 7.975 0.000) 11.279 6.710 ( -0.756 -0.756 0.000) 1.069 7.551 ( -4.826 -4.826 0.000) 6.825 7.556 ( -4.154 -4.154 0.000) 5.874 8.373 ( 24.160 24.160 0.000) 34.168 10.219 ( -2.883 -2.883 0.000) 4.077 10.897 ( 2.942 2.942 0.000) 4.161 11.438 ( -14.042 -14.042 0.000) 19.859 15.697 ( -6.402 -6.402 0.000) 9.054 15.927 ( -18.889 -18.889 0.000) 26.714 17.114 ( -10.189 -10.189 0.000) 14.409 17.121 ( -10.143 -10.143 0.000) 14.345 18.104 ( 24.560 24.560 0.000) 34.734 18.857 ( 7.765 7.765 0.000) 10.982 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.17 0.08 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 22.891 -5.102 0.000) 23.453 0.989 ( 20.630 9.184 0.000) 22.582 1.529 ( 12.485 -2.339 0.000) 12.702 1.816 ( -2.225 -4.393 0.000) 4.924 1.921 ( 10.421 8.684 0.000) 13.565 1.982 ( 26.832 15.223 0.000) 30.850 2.076 ( 1.184 1.783 0.000) 2.140 2.210 ( -0.595 1.969 0.000) 2.057 2.305 ( 5.834 -0.362 0.000) 5.845 2.664 ( -3.853 -0.871 0.000) 3.950 2.828 ( 7.737 0.047 0.000) 7.737 3.032 ( -3.360 13.391 0.000) 13.806 3.279 ( 0.227 12.643 0.000) 12.645 3.385 ( 1.236 -3.420 0.000) 3.636 3.468 ( -2.493 -2.154 0.000) 3.294 3.594 ( 8.355 -8.280 0.000) 11.763 3.794 ( 2.662 -2.189 0.000) 3.447 4.027 ( 3.674 -2.916 0.000) 4.690 4.160 ( 3.433 0.907 0.000) 3.551 4.350 ( 19.263 5.374 0.000) 19.999 4.710 ( 4.583 2.576 0.000) 5.258 4.931 ( 6.439 10.072 0.000) 11.954 5.262 ( 20.894 0.779 0.000) 20.908 5.462 ( 4.098 8.928 0.000) 9.823 5.716 ( 17.802 0.172 0.000) 17.803 5.954 ( 12.114 17.485 0.000) 21.272 6.282 ( -3.592 10.656 0.000) 11.245 6.454 ( -4.687 10.673 0.000) 11.657 6.778 ( 17.570 1.820 0.000) 17.664 6.846 ( 13.951 -3.955 0.000) 14.501 7.548 ( 3.853 -17.242 0.000) 17.667 7.572 ( 4.703 -16.172 0.000) 16.842 8.811 ( 17.722 16.906 0.000) 24.493 10.166 ( -1.333 0.874 0.000) 1.594 10.897 ( -5.166 4.413 0.000) 6.794 11.085 ( -17.502 -8.584 0.000) 19.494 15.494 ( -22.104 -6.549 0.000) 23.054 15.528 ( -10.066 -4.598 0.000) 11.066 16.971 ( -5.296 -26.328 0.000) 26.856 16.981 ( -4.845 -25.991 0.000) 26.439 18.534 ( 17.141 23.891 0.000) 29.403 18.934 ( 1.009 19.007 0.000) 19.033 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.25 0.08 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 18.893 -8.399 0.000) 20.676 1.402 ( 19.653 4.522 0.000) 20.167 1.771 ( 10.663 -5.866 0.000) 12.170 1.772 ( -1.098 -5.414 0.000) 5.524 2.095 ( 1.351 0.136 0.000) 1.358 2.101 ( 8.986 5.701 0.000) 10.642 2.192 ( -1.191 1.431 0.000) 1.862 2.426 ( 5.443 0.064 0.000) 5.444 2.471 ( 18.422 1.145 0.000) 18.458 2.574 ( -1.195 4.961 0.000) 5.103 3.022 ( 9.654 -0.563 0.000) 9.671 3.060 ( 4.605 12.911 0.000) 13.708 3.259 ( -1.885 1.228 0.000) 2.249 3.358 ( -2.926 -6.443 0.000) 7.076 3.387 ( -3.426 8.838 0.000) 9.479 3.663 ( -1.999 -3.717 0.000) 4.221 3.910 ( 8.471 2.114 0.000) 8.731 4.194 ( 11.850 -2.474 0.000) 12.105 4.244 ( 4.710 4.822 0.000) 6.741 4.716 ( 8.590 4.588 0.000) 9.738 4.867 ( 17.812 -2.704 0.000) 18.016 5.080 ( 8.707 3.325 0.000) 9.320 5.539 ( 3.374 3.034 0.000) 4.537 5.684 ( 18.758 2.771 0.000) 18.961 5.963 ( 4.929 8.446 0.000) 9.779 6.148 ( 2.614 5.287 0.000) 5.898 6.395 ( 15.569 3.914 0.000) 16.054 6.399 ( 5.822 12.702 0.000) 13.973 7.139 ( 17.456 0.985 0.000) 17.484 7.142 ( 14.296 -2.078 0.000) 14.446 7.681 ( 8.899 -21.261 0.000) 23.048 7.709 ( 8.307 -19.318 0.000) 21.029 9.045 ( 5.861 6.250 0.000) 8.568 10.204 ( 5.454 7.145 0.000) 8.989 10.536 ( -24.125 -8.947 0.000) 25.731 10.947 ( -2.098 7.703 0.000) 7.983 15.097 ( -16.961 -2.064 0.000) 17.086 15.311 ( -11.355 -3.287 0.000) 11.821 16.879 ( -4.069 -37.015 0.000) 37.238 16.900 ( -3.539 -36.113 0.000) 36.286 18.775 ( 7.341 24.291 0.000) 25.376 18.924 ( -1.633 24.016 0.000) 24.071 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.33 0.08 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 5.541 -12.131 0.000) 13.337 1.711 ( 9.345 0.326 0.000) 9.351 1.828 ( 8.322 -0.464 0.000) 8.335 1.969 ( 10.242 -7.575 0.000) 12.739 2.130 ( 1.939 -0.901 0.000) 2.138 2.169 ( -0.838 2.357 0.000) 2.501 2.298 ( 10.378 4.083 0.000) 11.152 2.519 ( 4.341 3.281 0.000) 5.441 2.527 ( 0.595 6.550 0.000) 6.577 2.812 ( 10.954 -8.643 0.000) 13.953 3.095 ( -2.285 4.787 0.000) 5.305 3.168 ( 5.384 10.628 0.000) 11.913 3.278 ( 2.762 -10.003 0.000) 10.377 3.299 ( -2.695 -2.055 0.000) 3.389 3.374 ( 2.826 9.208 0.000) 9.632 3.565 ( -6.527 -1.554 0.000) 6.709 4.091 ( 8.979 6.988 0.000) 11.378 4.336 ( 4.119 10.114 0.000) 10.920 4.438 ( 11.527 -1.321 0.000) 11.603 4.784 ( 1.340 1.001 0.000) 1.672 5.271 ( 9.872 -3.919 0.000) 10.622 5.280 ( 19.405 -3.897 0.000) 19.792 5.594 ( 2.338 -1.075 0.000) 2.573 5.944 ( 6.413 4.922 0.000) 8.084 6.006 ( 1.008 13.583 0.000) 13.620 6.077 ( -4.331 7.176 0.000) 8.382 6.689 ( 17.530 -0.838 0.000) 17.550 6.751 ( 16.980 -5.462 0.000) 17.837 7.400 ( 11.433 -1.178 0.000) 11.494 7.444 ( 12.659 -0.796 0.000) 12.684 7.878 ( 9.904 -17.765 0.000) 20.339 7.882 ( 8.512 -17.487 0.000) 19.448 9.098 ( 1.293 -2.508 0.000) 2.822 10.059 ( -22.849 -9.456 0.000) 24.728 10.364 ( 9.663 10.625 0.000) 14.362 10.902 ( -2.690 8.743 0.000) 9.148 14.830 ( -9.573 -1.170 0.000) 9.644 15.084 ( -11.029 -2.778 0.000) 11.374 16.807 ( -3.106 -44.618 0.000) 44.726 16.834 ( -3.135 -43.429 0.000) 43.542 18.851 ( 0.964 25.518 0.000) 25.536 18.881 ( -2.392 26.550 0.000) 26.658 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.42 0.08 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 2.511 -10.400 0.000) 10.699 1.788 ( 0.138 -4.426 0.000) 4.428 2.004 ( 7.209 1.061 0.000) 7.286 2.115 ( 1.888 -3.296 0.000) 3.798 2.166 ( 1.638 -2.558 0.000) 3.037 2.178 ( 2.156 -0.391 0.000) 2.192 2.491 ( 7.457 0.010 0.000) 7.457 2.556 ( 1.733 8.260 0.000) 8.440 2.644 ( 9.649 9.604 0.000) 13.614 2.930 ( 1.210 -8.867 0.000) 8.950 3.046 ( -1.375 0.931 0.000) 1.660 3.217 ( -5.509 -0.786 0.000) 5.565 3.250 ( 0.832 9.558 0.000) 9.594 3.290 ( -0.519 7.867 0.000) 7.885 3.457 ( 3.408 -10.050 0.000) 10.612 3.471 ( -1.010 -4.118 0.000) 4.240 4.255 ( 7.105 11.529 0.000) 13.542 4.391 ( 0.903 13.631 0.000) 13.661 4.634 ( 7.909 -0.801 0.000) 7.949 4.791 ( -0.643 -0.642 0.000) 0.909 5.450 ( 7.449 -7.631 0.000) 10.664 5.550 ( 4.580 -7.258 0.000) 8.582 5.685 ( 9.358 -0.726 0.000) 9.386 5.937 ( -3.316 0.518 0.000) 3.356 6.018 ( 0.287 12.751 0.000) 12.754 6.061 ( -0.214 11.506 0.000) 11.508 6.986 ( 10.930 -9.548 0.000) 14.513 7.018 ( 9.128 -10.968 0.000) 14.270 7.591 ( 7.328 -0.401 0.000) 7.339 7.634 ( 6.073 -0.773 0.000) 6.122 8.029 ( 5.761 -13.877 0.000) 15.025 8.041 ( 5.743 -13.004 0.000) 14.216 9.156 ( 5.425 -7.732 0.000) 9.445 9.643 ( -18.457 -9.971 0.000) 20.978 10.559 ( 9.262 10.477 0.000) 13.984 10.833 ( -4.400 8.941 0.000) 9.965 14.716 ( -1.978 -1.615 0.000) 2.553 14.882 ( -8.908 -2.622 0.000) 9.286 16.759 ( -1.533 -49.253 0.000) 49.277 16.778 ( -2.267 -48.448 0.000) 48.501 18.839 ( -1.499 27.732 0.000) 27.773 18.843 ( -1.105 26.908 0.000) 26.930 ======================= Grid point 19 (13/84) ======================= q-point: (-0.50 0.08 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( -2.325 -7.837 0.000) 8.174 1.760 ( 2.325 -7.837 0.000) 8.174 2.100 ( -2.604 2.568 0.000) 3.657 2.100 ( 2.604 2.568 0.000) 3.657 2.193 ( -0.780 -4.856 0.000) 4.918 2.193 ( 0.780 -4.856 0.000) 4.918 2.570 ( -1.045 6.461 0.000) 6.545 2.570 ( 1.045 6.461 0.000) 6.545 2.862 ( -8.749 0.324 0.000) 8.755 2.862 ( 8.749 0.324 0.000) 8.755 3.071 ( -4.959 -0.458 0.000) 4.980 3.071 ( 4.959 -0.458 0.000) 4.980 3.273 ( -1.087 10.291 0.000) 10.348 3.273 ( 1.087 10.291 0.000) 10.348 3.485 ( -0.477 -10.885 0.000) 10.896 3.485 ( 0.477 -10.885 0.000) 10.896 4.364 ( -3.571 13.881 0.000) 14.333 4.364 ( 3.571 13.881 0.000) 14.333 4.750 ( -3.728 -0.870 0.000) 3.828 4.750 ( 3.728 -0.870 0.000) 3.828 5.552 ( -2.680 -7.804 0.000) 8.251 5.552 ( 2.680 -7.804 0.000) 8.251 5.858 ( -5.820 -1.648 0.000) 6.049 5.858 ( 5.820 -1.648 0.000) 6.049 6.032 ( -1.559 12.303 0.000) 12.402 6.032 ( 1.559 12.303 0.000) 12.402 7.104 ( -0.715 -12.683 0.000) 12.703 7.104 ( 0.715 -12.683 0.000) 12.703 7.680 ( -1.335 -0.113 0.000) 1.340 7.680 ( 1.335 -0.113 0.000) 1.340 8.094 ( -0.428 -11.638 0.000) 11.646 8.094 ( 0.428 -11.638 0.000) 11.646 9.333 ( -12.344 -9.926 0.000) 15.840 9.333 ( 12.344 -9.926 0.000) 15.840 10.721 ( -6.865 9.487 0.000) 11.711 10.721 ( 6.865 9.487 0.000) 11.711 14.744 ( -4.515 -2.275 0.000) 5.056 14.744 ( 4.515 -2.275 0.000) 5.056 16.749 ( -0.530 -50.544 0.000) 50.547 16.749 ( 0.530 -50.544 0.000) 50.547 18.827 ( -0.237 27.788 0.000) 27.789 18.827 ( 0.237 27.788 0.000) 27.789 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.17 0.17 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 8.068 8.068 0.000) 11.410 1.231 ( 14.248 14.248 0.000) 20.149 1.568 ( 5.804 5.804 0.000) 8.208 1.727 ( -3.465 -3.465 0.000) 4.900 2.051 ( 4.816 4.816 0.000) 6.811 2.074 ( -1.349 -1.349 0.000) 1.907 2.283 ( 1.129 1.129 0.000) 1.597 2.290 ( 12.948 12.948 0.000) 18.311 2.302 ( 4.074 4.074 0.000) 5.762 2.690 ( 2.069 2.069 0.000) 2.926 2.883 ( 4.196 4.196 0.000) 5.934 3.186 ( 1.302 1.302 0.000) 1.841 3.375 ( -3.277 -3.277 0.000) 4.634 3.407 ( 0.179 0.179 0.000) 0.253 3.408 ( -0.611 -0.611 0.000) 0.865 3.540 ( 8.582 8.582 0.000) 12.136 3.810 ( 4.068 4.068 0.000) 5.753 4.056 ( 5.054 5.054 0.000) 7.147 4.200 ( 3.748 3.748 0.000) 5.301 4.532 ( 12.647 12.647 0.000) 17.886 4.765 ( 2.493 2.493 0.000) 3.525 5.236 ( 13.427 13.427 0.000) 18.989 5.286 ( 7.571 7.571 0.000) 10.706 5.644 ( 4.115 4.115 0.000) 5.820 5.798 ( 12.373 12.373 0.000) 17.498 6.230 ( 8.415 8.415 0.000) 11.901 6.501 ( 7.805 7.805 0.000) 11.038 6.745 ( 7.724 7.724 0.000) 10.924 6.754 ( 4.610 4.610 0.000) 6.520 6.879 ( 10.313 10.313 0.000) 14.585 7.273 ( -8.509 -8.509 0.000) 12.034 7.319 ( -6.845 -6.845 0.000) 9.681 9.061 ( 6.408 6.408 0.000) 9.062 10.232 ( 6.330 6.330 0.000) 8.952 10.700 ( -19.602 -19.602 0.000) 27.721 11.075 ( 3.310 3.310 0.000) 4.681 15.304 ( -12.102 -12.102 0.000) 17.115 15.402 ( -7.758 -7.758 0.000) 10.972 16.485 ( -21.476 -21.476 0.000) 30.372 16.493 ( -21.463 -21.463 0.000) 30.353 18.958 ( 17.136 17.136 0.000) 24.233 19.219 ( 9.163 9.163 0.000) 12.958 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.25 0.17 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 12.630 -6.770 0.000) 14.330 1.528 ( 14.551 7.730 0.000) 16.476 1.691 ( 0.615 -2.838 0.000) 2.904 1.714 ( 7.412 0.523 0.000) 7.431 2.055 ( 0.225 -3.139 0.000) 3.147 2.154 ( 5.551 1.741 0.000) 5.817 2.274 ( 0.477 4.456 0.000) 4.481 2.433 ( 7.042 1.519 0.000) 7.204 2.474 ( 5.821 -0.910 0.000) 5.891 2.730 ( 2.654 8.773 0.000) 9.166 2.949 ( 1.891 -7.390 0.000) 7.628 3.231 ( 3.564 0.549 0.000) 3.606 3.310 ( -2.499 6.607 0.000) 7.064 3.313 ( -1.949 4.781 0.000) 5.163 3.524 ( 2.172 -9.124 0.000) 9.379 3.654 ( 2.851 13.844 0.000) 14.135 3.947 ( 9.889 4.345 0.000) 10.801 4.215 ( 10.114 4.240 0.000) 10.967 4.316 ( 7.366 2.916 0.000) 7.922 4.784 ( 3.228 -2.884 0.000) 4.329 4.849 ( 14.257 4.711 0.000) 15.015 5.286 ( 1.659 14.569 0.000) 14.663 5.674 ( 0.953 9.855 0.000) 9.901 5.688 ( 20.956 -1.364 0.000) 21.000 6.108 ( 14.806 5.288 0.000) 15.722 6.277 ( -2.817 6.670 0.000) 7.241 6.552 ( -0.624 11.881 0.000) 11.898 6.679 ( -2.099 13.151 0.000) 13.317 7.083 ( 15.410 -4.530 0.000) 16.062 7.183 ( 16.428 3.228 0.000) 16.742 7.244 ( 6.614 -19.712 0.000) 20.792 7.328 ( 7.182 -13.990 0.000) 15.726 9.075 ( -3.660 -3.452 0.000) 5.031 10.256 ( -23.731 -18.264 0.000) 29.946 10.409 ( 10.452 12.379 0.000) 16.201 11.111 ( 0.245 7.229 0.000) 7.233 15.038 ( -13.566 -3.731 0.000) 14.070 15.223 ( -10.120 -5.267 0.000) 11.409 16.112 ( -15.881 -37.830 0.000) 41.028 16.133 ( -14.830 -38.618 0.000) 41.368 19.205 ( 7.820 17.235 0.000) 18.926 19.324 ( 2.117 14.808 0.000) 14.958 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.33 0.17 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 6.278 -11.186 0.000) 12.827 1.742 ( 4.124 3.098 0.000) 5.158 1.788 ( 8.535 -3.753 0.000) 9.323 1.856 ( 8.302 -3.610 0.000) 9.053 2.086 ( 2.376 -2.042 0.000) 3.133 2.222 ( 1.308 2.861 0.000) 3.146 2.351 ( 6.366 1.504 0.000) 6.541 2.554 ( 2.986 -6.496 0.000) 7.149 2.596 ( 9.741 4.497 0.000) 10.729 2.806 ( 4.558 10.167 0.000) 11.141 2.966 ( 0.321 -15.564 0.000) 15.567 3.268 ( -0.958 -0.760 0.000) 1.222 3.279 ( -0.828 11.409 0.000) 11.439 3.318 ( 1.587 2.345 0.000) 2.831 3.519 ( -1.014 -3.379 0.000) 3.528 3.674 ( -0.422 16.014 0.000) 16.019 4.173 ( 11.476 2.761 0.000) 11.803 4.428 ( 10.593 1.191 0.000) 10.659 4.467 ( 6.891 3.145 0.000) 7.574 4.791 ( -0.753 -1.620 0.000) 1.787 5.163 ( 14.393 -7.941 0.000) 16.438 5.334 ( 3.154 7.903 0.000) 8.508 5.705 ( 2.426 11.670 0.000) 11.920 6.016 ( 8.708 1.760 0.000) 8.884 6.195 ( -2.098 3.744 0.000) 4.292 6.295 ( 2.838 13.994 0.000) 14.279 6.569 ( 3.694 -11.855 0.000) 12.417 6.660 ( 0.221 -1.427 0.000) 1.444 7.356 ( 11.940 -4.182 0.000) 12.651 7.406 ( 11.256 -5.301 0.000) 12.442 7.547 ( 12.991 -11.350 0.000) 17.251 7.551 ( 16.020 -9.721 0.000) 18.738 8.976 ( -4.887 -9.482 0.000) 10.667 9.782 ( -23.060 -17.760 0.000) 29.107 10.618 ( 9.980 13.393 0.000) 16.702 11.091 ( -2.054 8.948 0.000) 9.181 14.795 ( -10.097 -2.460 0.000) 10.393 15.005 ( -11.332 -5.270 0.000) 12.498 15.851 ( -10.247 -48.595 0.000) 49.663 15.887 ( -10.061 -48.957 0.000) 49.980 19.293 ( 1.669 17.404 0.000) 17.484 19.330 ( -0.932 17.216 0.000) 17.241 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.42 0.17 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 5.422 -8.427 0.000) 10.020 1.728 ( -3.723 -0.962 0.000) 3.845 1.964 ( 7.740 -6.306 0.000) 9.983 2.004 ( 5.333 -6.081 0.000) 8.088 2.129 ( 1.650 0.789 0.000) 1.829 2.220 ( -1.675 2.856 0.000) 3.311 2.488 ( 6.868 -0.486 0.000) 6.885 2.602 ( 1.432 -7.199 0.000) 7.340 2.810 ( 10.908 6.440 0.000) 12.667 2.896 ( 4.127 9.476 0.000) 10.336 2.975 ( 0.507 -11.754 0.000) 11.765 3.193 ( -6.531 -1.767 0.000) 6.766 3.271 ( 0.147 6.778 0.000) 6.780 3.324 ( -1.033 -1.302 0.000) 1.662 3.532 ( 2.327 6.782 0.000) 7.170 3.646 ( -2.184 15.371 0.000) 15.526 4.378 ( 8.771 0.945 0.000) 8.822 4.557 ( 1.407 2.735 0.000) 3.076 4.616 ( 7.749 -0.576 0.000) 7.770 4.767 ( -1.368 -2.216 0.000) 2.604 5.382 ( 6.937 -11.080 0.000) 13.073 5.404 ( 3.365 0.882 0.000) 3.479 5.780 ( 5.051 10.875 0.000) 11.991 5.994 ( -5.176 6.789 0.000) 8.537 6.248 ( 2.543 4.592 0.000) 5.249 6.285 ( -1.697 14.165 0.000) 14.267 6.660 ( 3.997 -24.073 0.000) 24.403 6.685 ( 1.854 -17.776 0.000) 17.873 7.558 ( 8.095 -3.402 0.000) 8.781 7.605 ( 7.193 -2.546 0.000) 7.630 7.785 ( 9.562 -7.688 0.000) 12.270 7.808 ( 9.061 -7.968 0.000) 12.066 8.928 ( 1.198 -14.513 0.000) 14.563 9.357 ( -18.895 -18.058 0.000) 26.136 10.798 ( 7.994 12.231 0.000) 14.611 11.032 ( -3.864 9.838 0.000) 10.569 14.655 ( -3.620 -5.479 0.000) 6.567 14.792 ( -9.352 -7.578 0.000) 12.036 15.703 ( -4.621 -52.962 0.000) 53.164 15.729 ( -5.661 -53.253 0.000) 53.553 19.298 ( -0.478 17.600 0.000) 17.607 19.305 ( -1.196 17.854 0.000) 17.894 ======================= Grid point 32 (18/84) ======================= q-point: (-0.50 0.17 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( -5.627 -4.683 0.000) 7.320 1.629 ( 5.627 -4.683 0.000) 7.320 2.057 ( -0.636 -8.178 0.000) 8.203 2.057 ( 0.636 -8.178 0.000) 8.203 2.166 ( -2.835 3.704 0.000) 4.665 2.166 ( 2.835 3.704 0.000) 4.665 2.592 ( -2.848 -4.332 0.000) 5.184 2.592 ( 2.848 -4.332 0.000) 5.184 2.955 ( -0.950 5.894 0.000) 5.970 2.955 ( 0.950 5.894 0.000) 5.970 3.028 ( -8.876 -1.943 0.000) 9.086 3.028 ( 8.876 -1.943 0.000) 9.086 3.291 ( -1.757 -0.257 0.000) 1.775 3.291 ( 1.757 -0.257 0.000) 1.775 3.591 ( -3.162 12.695 0.000) 13.083 3.591 ( 3.162 12.695 0.000) 13.083 4.517 ( -4.922 0.904 0.000) 5.004 4.517 ( 4.922 0.904 0.000) 5.004 4.727 ( -3.353 -1.381 0.000) 3.626 4.727 ( 3.353 -1.381 0.000) 3.626 5.445 ( -0.078 -5.779 0.000) 5.779 5.445 ( 0.078 -5.779 0.000) 5.779 5.889 ( -5.384 7.056 0.000) 8.876 5.889 ( 5.384 7.056 0.000) 8.876 6.265 ( -0.246 10.320 0.000) 10.323 6.265 ( 0.246 10.320 0.000) 10.322 6.705 ( -0.427 -25.300 0.000) 25.304 6.705 ( 0.427 -25.300 0.000) 25.304 7.661 ( -1.628 -2.179 0.000) 2.720 7.661 ( 1.628 -2.179 0.000) 2.720 7.893 ( -0.741 -6.564 0.000) 6.606 7.893 ( 0.741 -6.564 0.000) 6.606 9.051 ( -11.160 -17.679 0.000) 20.907 9.051 ( 11.160 -17.679 0.000) 20.907 10.936 ( -5.809 10.828 0.000) 12.288 10.936 ( 5.809 10.828 0.000) 12.288 14.656 ( -3.710 -8.115 0.000) 8.923 14.656 ( 3.710 -8.115 0.000) 8.923 15.664 ( -0.723 -54.087 0.000) 54.092 15.664 ( 0.723 -54.087 0.000) 54.092 19.292 ( -0.070 17.803 0.000) 17.803 19.292 ( 0.070 17.803 0.000) 17.803 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 0.127 0.127 0.000) 0.180 1.659 ( 0.131 0.131 0.000) 0.186 1.687 ( 7.612 7.612 0.000) 10.765 1.776 ( 4.460 4.460 0.000) 6.308 2.013 ( -0.113 -0.113 0.000) 0.160 2.217 ( 4.521 4.521 0.000) 6.394 2.314 ( 0.446 0.446 0.000) 0.631 2.449 ( -1.067 -1.067 0.000) 1.509 2.519 ( 6.592 6.592 0.000) 9.322 2.795 ( -6.674 -6.674 0.000) 9.438 2.889 ( 7.090 7.090 0.000) 10.027 3.244 ( 1.453 1.453 0.000) 2.054 3.370 ( -3.212 -3.212 0.000) 4.543 3.386 ( -0.284 -0.284 0.000) 0.402 3.442 ( 5.085 5.085 0.000) 7.192 3.886 ( 8.638 8.638 0.000) 12.216 4.095 ( 9.108 9.108 0.000) 12.881 4.330 ( 6.845 6.845 0.000) 9.680 4.396 ( 5.500 5.500 0.000) 7.779 4.722 ( -2.137 -2.137 0.000) 3.022 4.921 ( 2.057 2.057 0.000) 2.908 5.491 ( 1.754 1.754 0.000) 2.480 5.727 ( 8.078 8.078 0.000) 11.424 5.863 ( 7.386 7.386 0.000) 10.445 6.186 ( 2.456 2.456 0.000) 3.474 6.362 ( 0.688 0.688 0.000) 0.972 6.803 ( -4.280 -4.280 0.000) 6.053 6.821 ( 6.991 6.991 0.000) 9.887 6.929 ( -2.768 -2.768 0.000) 3.915 7.034 ( 7.273 7.273 0.000) 10.285 7.277 ( 6.286 6.286 0.000) 8.890 7.318 ( 9.200 9.200 0.000) 13.011 8.938 ( -9.197 -9.197 0.000) 13.006 9.839 ( -22.758 -22.758 0.000) 32.184 10.657 ( 11.740 11.740 0.000) 16.603 11.212 ( 2.903 2.903 0.000) 4.105 14.945 ( -6.176 -6.176 0.000) 8.734 15.105 ( -6.848 -6.848 0.000) 9.685 15.403 ( -32.176 -32.176 0.000) 45.503 15.410 ( -32.241 -32.241 0.000) 45.596 19.452 ( 7.791 7.791 0.000) 11.018 19.519 ( 5.321 5.321 0.000) 7.525 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 5.212 -8.799 0.000) 10.226 1.715 ( 5.137 -2.120 0.000) 5.557 1.812 ( 2.277 -1.315 0.000) 2.630 1.832 ( 2.221 5.175 0.000) 5.632 2.059 ( 4.231 -0.732 0.000) 4.294 2.283 ( 0.673 3.051 0.000) 3.124 2.361 ( 5.082 -0.375 0.000) 5.096 2.444 ( 0.595 -3.506 0.000) 3.556 2.662 ( 5.468 -4.780 0.000) 7.263 2.741 ( 4.150 1.123 0.000) 4.299 3.025 ( 6.462 10.090 0.000) 11.982 3.245 ( -2.937 -1.880 0.000) 3.488 3.300 ( -1.537 -1.928 0.000) 2.466 3.443 ( 5.128 -3.275 0.000) 6.084 3.494 ( 0.298 8.916 0.000) 8.921 3.980 ( 0.820 14.386 0.000) 14.409 4.266 ( 7.334 5.659 0.000) 9.263 4.479 ( 7.785 3.799 0.000) 8.663 4.518 ( 5.559 3.074 0.000) 6.352 4.702 ( -0.544 -6.854 0.000) 6.876 4.966 ( 3.791 -11.418 0.000) 12.031 5.446 ( -3.790 1.282 0.000) 4.001 5.895 ( 6.260 -13.277 0.000) 14.678 5.961 ( 2.993 11.051 0.000) 11.449 6.188 ( -2.239 -17.487 0.000) 17.629 6.305 ( -5.378 6.445 0.000) 8.394 6.699 ( -5.560 19.495 0.000) 20.272 6.700 ( -3.821 6.527 0.000) 7.563 7.232 ( 17.825 -8.238 0.000) 19.637 7.260 ( 12.206 -2.492 0.000) 12.458 7.480 ( 12.570 1.846 0.000) 12.705 7.532 ( 11.392 3.624 0.000) 11.954 8.744 ( -9.326 -12.956 0.000) 15.964 9.375 ( -22.926 -22.232 0.000) 31.935 10.865 ( 8.968 10.887 0.000) 14.105 11.234 ( -0.539 5.082 0.000) 5.111 14.680 ( -21.309 -16.468 0.000) 26.931 14.763 ( -25.304 -31.156 0.000) 40.137 14.989 ( -8.098 -32.207 0.000) 33.210 15.036 ( -5.987 -19.560 0.000) 20.456 19.539 ( 1.604 7.579 0.000) 7.747 19.566 ( 0.177 6.915 0.000) 6.917 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 9.102 -8.762 0.000) 12.634 1.729 ( -7.499 -1.120 0.000) 7.582 1.828 ( 5.314 -4.775 0.000) 7.144 1.902 ( 2.198 -2.602 0.000) 3.406 2.156 ( 4.827 0.717 0.000) 4.880 2.273 ( -1.255 2.278 0.000) 2.601 2.451 ( 2.944 -3.753 0.000) 4.770 2.464 ( 1.080 -4.927 0.000) 5.044 2.759 ( 6.686 -6.851 0.000) 9.573 2.927 ( 10.660 5.418 0.000) 11.958 3.068 ( -4.744 1.735 0.000) 5.052 3.190 ( -1.062 5.225 0.000) 5.332 3.302 ( 2.384 0.160 0.000) 2.389 3.466 ( -2.863 9.869 0.000) 10.276 3.589 ( 9.207 -0.934 0.000) 9.254 3.933 ( -5.195 12.718 0.000) 13.738 4.385 ( 4.888 0.737 0.000) 4.943 4.560 ( -2.238 -1.092 0.000) 2.491 4.623 ( 6.049 1.581 0.000) 6.252 4.698 ( 0.903 -4.188 0.000) 4.284 5.094 ( 8.232 -17.260 0.000) 19.122 5.364 ( -4.517 -5.589 0.000) 7.186 5.971 ( 1.992 -27.428 0.000) 27.501 5.998 ( 0.864 0.446 0.000) 0.972 6.127 ( -2.792 -17.827 0.000) 18.044 6.189 ( -5.414 9.588 0.000) 11.011 6.635 ( -1.317 19.308 0.000) 19.353 6.650 ( -1.555 12.730 0.000) 12.824 7.478 ( 9.128 -3.403 0.000) 9.741 7.524 ( 9.935 -4.992 0.000) 11.118 7.721 ( 9.971 -0.346 0.000) 9.977 7.740 ( 8.496 0.026 0.000) 8.496 8.605 ( -3.338 -16.914 0.000) 17.240 8.950 ( -18.836 -21.803 0.000) 28.812 11.018 ( 6.454 9.393 0.000) 11.396 11.199 ( -2.768 6.599 0.000) 7.156 14.303 ( -13.778 -37.857 0.000) 40.286 14.342 ( -15.570 -43.393 0.000) 46.102 14.910 ( -1.651 -19.051 0.000) 19.122 14.948 ( -3.249 -15.107 0.000) 15.453 19.544 ( -0.481 7.366 0.000) 7.381 19.552 ( -1.075 7.312 0.000) 7.391 ======================= Grid point 45 (22/84) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( -9.851 -5.059 0.000) 11.074 1.550 ( 9.851 -5.059 0.000) 11.074 1.905 ( -1.998 -5.213 0.000) 5.583 1.905 ( 1.998 -5.213 0.000) 5.583 2.234 ( -2.839 2.640 0.000) 3.876 2.234 ( 2.839 2.640 0.000) 3.876 2.477 ( -0.018 -5.821 0.000) 5.821 2.477 ( 0.018 -5.821 0.000) 5.821 2.920 ( -8.583 -3.492 0.000) 9.266 2.920 ( 8.583 -3.492 0.000) 9.266 3.110 ( -7.025 4.301 0.000) 8.237 3.110 ( 7.025 4.301 0.000) 8.237 3.388 ( -4.715 8.298 0.000) 9.543 3.388 ( 4.715 8.298 0.000) 9.543 3.784 ( -9.338 5.520 0.000) 10.848 3.784 ( 9.338 5.520 0.000) 10.848 4.478 ( -4.714 -2.799 0.000) 5.482 4.478 ( 4.714 -2.799 0.000) 5.482 4.701 ( -1.625 -0.766 0.000) 1.796 4.701 ( 1.625 -0.766 0.000) 1.796 5.253 ( -6.930 -12.769 0.000) 14.529 5.253 ( 6.930 -12.769 0.000) 14.529 5.996 ( -0.820 -26.081 0.000) 26.094 5.996 ( 0.820 -26.081 0.000) 26.094 6.113 ( -1.773 4.495 0.000) 4.833 6.113 ( 1.773 4.495 0.000) 4.833 6.629 ( -0.482 16.657 0.000) 16.664 6.629 ( 0.482 16.657 0.000) 16.664 7.599 ( -2.081 -3.401 0.000) 3.987 7.599 ( 2.081 -3.401 0.000) 3.987 7.830 ( -0.356 -0.783 0.000) 0.860 7.830 ( 0.356 -0.783 0.000) 0.860 8.659 ( -9.229 -20.515 0.000) 22.495 8.659 ( 9.229 -20.515 0.000) 22.495 11.126 ( -4.505 7.918 0.000) 9.110 11.126 ( 4.505 7.918 0.000) 9.110 14.172 ( -1.018 -45.147 0.000) 45.159 14.172 ( 1.018 -45.147 0.000) 45.159 14.905 ( -1.011 -15.540 0.000) 15.573 14.905 ( 1.011 -15.540 0.000) 15.573 19.538 ( -0.158 7.301 0.000) 7.303 19.538 ( 0.158 7.301 0.000) 7.303 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.33 0.33 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -1.583 -1.583 0.000) 2.239 1.729 ( 3.203 3.203 0.000) 4.530 1.764 ( -4.512 -4.512 0.000) 6.380 1.915 ( 2.466 2.466 0.000) 3.487 2.066 ( 1.936 1.936 0.000) 2.737 2.324 ( 0.074 0.074 0.000) 0.104 2.344 ( -0.171 -0.171 0.000) 0.242 2.410 ( -0.425 -0.425 0.000) 0.601 2.594 ( 2.038 2.038 0.000) 2.882 2.873 ( 8.256 8.256 0.000) 11.675 3.154 ( -5.882 -5.882 0.000) 8.319 3.201 ( 7.910 7.910 0.000) 11.186 3.323 ( 1.775 1.775 0.000) 2.511 3.416 ( 2.090 2.090 0.000) 2.955 3.611 ( 2.767 2.767 0.000) 3.913 4.228 ( 8.409 8.409 0.000) 11.892 4.351 ( 2.605 2.605 0.000) 3.684 4.544 ( -6.986 -6.986 0.000) 9.880 4.581 ( 5.950 5.950 0.000) 8.414 4.602 ( 4.456 4.456 0.000) 6.301 4.738 ( -9.702 -9.702 0.000) 13.721 5.378 ( -7.245 -7.245 0.000) 10.245 5.618 ( -12.259 -12.259 0.000) 17.336 5.831 ( -15.777 -15.777 0.000) 22.312 6.133 ( 4.921 4.921 0.000) 6.960 6.364 ( -0.568 -0.568 0.000) 0.803 6.864 ( 7.070 7.070 0.000) 9.999 7.071 ( 5.849 5.849 0.000) 8.271 7.136 ( 8.777 8.777 0.000) 12.412 7.300 ( 6.254 6.254 0.000) 8.844 7.574 ( 7.336 7.336 0.000) 10.374 7.641 ( 6.724 6.724 0.000) 9.509 8.486 ( -12.237 -12.237 0.000) 17.306 8.925 ( -22.085 -22.085 0.000) 31.233 11.048 ( 7.517 7.517 0.000) 10.631 11.296 ( 1.307 1.307 0.000) 1.848 14.000 ( -36.224 -36.224 0.000) 51.229 14.004 ( -36.310 -36.310 0.000) 51.349 14.780 ( -2.489 -2.489 0.000) 3.519 14.873 ( -4.597 -4.597 0.000) 6.500 19.620 ( 1.279 1.279 0.000) 1.808 19.635 ( 0.726 0.726 0.000) 1.027 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.42 0.33 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 8.617 -8.536 0.000) 12.129 1.613 ( -10.229 -9.354 0.000) 13.861 1.813 ( 4.491 2.614 0.000) 5.197 1.931 ( -0.686 3.420 0.000) 3.488 2.143 ( 5.387 -1.489 0.000) 5.589 2.305 ( -1.188 0.696 0.000) 1.377 2.360 ( 0.911 -4.052 0.000) 4.153 2.405 ( -0.500 -1.594 0.000) 1.671 2.705 ( 7.580 0.435 0.000) 7.593 3.017 ( -7.358 -4.181 0.000) 8.463 3.044 ( 8.403 6.370 0.000) 10.544 3.288 ( -3.262 4.198 0.000) 5.316 3.398 ( 9.833 7.428 0.000) 12.323 3.544 ( 9.653 -2.506 0.000) 9.973 3.618 ( -1.708 4.989 0.000) 5.273 4.138 ( -14.510 6.617 0.000) 15.948 4.386 ( 1.449 -0.824 0.000) 1.667 4.520 ( -5.462 -3.479 0.000) 6.476 4.603 ( 7.089 -7.467 0.000) 10.296 4.686 ( 3.860 4.254 0.000) 5.744 4.767 ( 8.437 -10.012 0.000) 13.093 5.202 ( -9.839 -9.922 0.000) 13.974 5.429 ( -6.293 -24.389 0.000) 25.188 5.558 ( -11.255 -23.240 0.000) 25.822 6.197 ( 2.183 4.989 0.000) 5.446 6.314 ( -3.659 3.027 0.000) 4.748 6.952 ( 2.558 14.025 0.000) 14.256 7.027 ( -2.332 17.747 0.000) 17.899 7.430 ( 11.477 -3.841 0.000) 12.102 7.450 ( 7.148 0.963 0.000) 7.213 7.744 ( 8.149 2.677 0.000) 8.577 7.776 ( 5.952 3.303 0.000) 6.807 8.287 ( -6.592 -14.153 0.000) 15.613 8.523 ( -17.258 -19.983 0.000) 26.404 11.171 ( 4.924 5.996 0.000) 7.758 11.294 ( -1.296 3.001 0.000) 3.269 13.414 ( -21.190 -43.225 0.000) 48.140 13.414 ( -21.075 -43.549 0.000) 48.380 14.753 ( -0.404 -2.994 0.000) 3.021 14.800 ( -2.778 -4.013 0.000) 4.880 19.619 ( -0.710 0.939 0.000) 1.178 19.625 ( -1.059 0.796 0.000) 1.325 ======================= Grid point 58 (25/84) ======================= q-point: (-0.50 0.33 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( -11.966 -10.512 0.000) 15.927 1.384 ( 11.966 -10.512 0.000) 15.927 1.892 ( -3.110 2.872 0.000) 4.233 1.892 ( 3.110 2.872 0.000) 4.234 2.251 ( -4.530 -1.304 0.000) 4.714 2.251 ( 4.530 -1.304 0.000) 4.714 2.384 ( -1.421 -3.243 0.000) 3.541 2.384 ( 1.421 -3.243 0.000) 3.541 2.864 ( -7.950 -2.176 0.000) 8.242 2.864 ( 7.950 -2.176 0.000) 8.242 3.192 ( -6.169 4.777 0.000) 7.802 3.192 ( 6.169 4.777 0.000) 7.802 3.550 ( -5.128 6.959 0.000) 8.644 3.550 ( 5.128 6.959 0.000) 8.644 3.812 ( -16.334 -2.107 0.000) 16.469 3.812 ( 16.334 -2.107 0.000) 16.469 4.427 ( -3.101 -2.498 0.000) 3.983 4.427 ( 3.101 -2.498 0.000) 3.983 4.710 ( -1.979 1.465 0.000) 2.462 4.710 ( 1.979 1.465 0.000) 2.462 4.981 ( -11.916 -13.027 0.000) 17.655 4.981 ( 11.916 -13.027 0.000) 17.655 5.401 ( -3.738 -27.112 0.000) 27.368 5.401 ( 3.739 -27.112 0.000) 27.368 6.244 ( -2.903 4.626 0.000) 5.461 6.244 ( 2.903 4.626 0.000) 5.461 6.990 ( -1.580 16.533 0.000) 16.608 6.990 ( 1.580 16.533 0.000) 16.608 7.541 ( -0.581 -2.318 0.000) 2.389 7.541 ( 0.581 -2.317 0.000) 2.389 7.839 ( -0.570 1.596 0.000) 1.695 7.839 ( 0.570 1.596 0.000) 1.695 8.275 ( -6.360 -16.805 0.000) 17.968 8.275 ( 6.360 -16.805 0.000) 17.968 11.250 ( -3.079 4.507 0.000) 5.458 11.250 ( 3.079 4.507 0.000) 5.458 13.197 ( -0.042 -46.178 0.000) 46.179 13.197 ( 0.042 -46.178 0.000) 46.179 14.761 ( -1.169 -3.376 0.000) 3.573 14.761 ( 1.169 -3.376 0.000) 3.573 19.611 ( -0.135 0.775 0.000) 0.787 19.611 ( 0.136 0.775 0.000) 0.787 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.42 0.42 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 0.727 0.727 0.000) 1.028 1.399 ( -11.333 -11.333 0.000) 16.028 1.891 ( 4.279 4.279 0.000) 6.052 1.979 ( 0.865 0.865 0.000) 1.224 2.134 ( 1.364 1.364 0.000) 1.929 2.280 ( -3.138 -3.138 0.000) 4.437 2.322 ( -0.093 -0.093 0.000) 0.132 2.375 ( -1.768 -1.768 0.000) 2.500 2.747 ( 3.409 3.409 0.000) 4.821 2.925 ( -4.838 -4.838 0.000) 6.842 3.180 ( 7.160 7.160 0.000) 10.126 3.428 ( 3.160 3.160 0.000) 4.469 3.444 ( 3.617 3.617 0.000) 5.116 3.571 ( 5.164 5.164 0.000) 7.303 3.672 ( 0.822 0.822 0.000) 1.163 4.046 ( -15.571 -15.571 0.000) 22.021 4.369 ( -0.354 -0.354 0.000) 0.500 4.449 ( -3.953 -3.953 0.000) 5.590 4.535 ( 6.419 6.419 0.000) 9.077 4.737 ( 2.204 2.204 0.000) 3.117 4.763 ( 2.772 2.772 0.000) 3.920 4.999 ( -9.972 -9.972 0.000) 14.102 5.038 ( -13.935 -13.935 0.000) 19.708 5.170 ( -15.171 -15.171 0.000) 21.456 6.266 ( 2.286 2.286 0.000) 3.233 6.332 ( -0.723 -0.723 0.000) 1.023 7.141 ( 5.291 5.291 0.000) 7.483 7.242 ( 1.817 1.817 0.000) 2.570 7.426 ( 4.965 4.965 0.000) 7.021 7.501 ( 2.874 2.874 0.000) 4.064 7.826 ( 4.936 4.936 0.000) 6.981 7.858 ( 4.152 4.152 0.000) 5.872 8.066 ( -7.358 -7.358 0.000) 10.406 8.186 ( -13.086 -13.086 0.000) 18.506 11.263 ( 3.416 3.416 0.000) 4.831 11.325 ( 0.310 0.310 0.000) 0.438 12.707 ( -25.557 -25.557 0.000) 36.144 12.708 ( -25.604 -25.604 0.000) 36.210 14.719 ( -0.776 -0.776 0.000) 1.097 14.743 ( -1.982 -1.982 0.000) 2.803 19.612 ( -0.975 -0.975 0.000) 1.378 19.615 ( -1.124 -1.124 0.000) 1.590 ======================= Grid point 71 (27/84) ======================= q-point: (-0.50 0.42 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -9.019 -7.991 0.000) 12.050 1.187 ( 9.019 -7.991 0.000) 12.050 1.962 ( -2.450 3.115 0.000) 3.963 1.962 ( 2.450 3.115 0.000) 3.963 2.199 ( -4.459 -2.941 0.000) 5.342 2.199 ( 4.459 -2.941 0.000) 5.342 2.338 ( -1.584 -1.674 0.000) 2.305 2.338 ( 1.584 -1.674 0.000) 2.305 2.829 ( -4.611 -1.270 0.000) 4.782 2.829 ( 4.611 -1.270 0.000) 4.782 3.322 ( -6.722 8.327 0.000) 10.702 3.322 ( 6.722 8.327 0.000) 10.702 3.655 ( -2.651 3.370 0.000) 4.288 3.655 ( 2.651 3.370 0.000) 4.288 3.710 ( -15.976 -7.765 0.000) 17.763 3.710 ( 15.976 -7.765 0.000) 17.763 4.385 ( -2.068 -1.357 0.000) 2.473 4.385 ( 2.068 -1.357 0.000) 2.473 4.724 ( -9.407 -1.409 0.000) 9.512 4.724 ( 9.407 -1.409 0.000) 9.512 4.800 ( -4.870 -3.398 0.000) 5.938 4.800 ( 4.870 -3.398 0.000) 5.938 4.965 ( -4.739 -15.924 0.000) 16.615 4.965 ( 4.739 -15.924 0.000) 16.615 6.304 ( -1.722 1.628 0.000) 2.370 6.304 ( 1.722 1.628 0.000) 2.370 7.212 ( -2.703 5.165 0.000) 5.829 7.212 ( 2.703 5.165 0.000) 5.829 7.517 ( -2.055 0.046 0.000) 2.056 7.517 ( 2.055 0.046 0.000) 2.056 7.894 ( -1.090 3.468 0.000) 3.635 7.894 ( 1.090 3.468 0.000) 3.635 8.022 ( -3.156 -8.163 0.000) 8.752 8.022 ( 3.156 -8.163 0.000) 8.752 11.312 ( -1.565 1.889 0.000) 2.453 11.312 ( 1.566 1.889 0.000) 2.453 12.444 ( -0.026 -27.284 0.000) 27.284 12.444 ( 0.026 -27.284 0.000) 27.284 14.718 ( -0.578 -1.279 0.000) 1.403 14.718 ( 0.578 -1.279 0.000) 1.403 19.600 ( -0.073 -1.129 0.000) 1.131 19.600 ( 0.073 -1.129 0.000) 1.131 ======================= Grid point 90 (28/84) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 3.510 ( -0.000 -0.000 0.000) 0.000 3.510 ( -0.000 -0.000 0.000) 0.000 3.518 ( 0.000 0.000 0.000) 0.000 3.518 ( 0.000 0.000 0.000) 0.001 3.696 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 4.373 ( -0.000 -0.000 0.000) 0.000 4.373 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.751 ( -0.000 -0.000 0.000) 0.000 4.751 ( 0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 0.000) 0.000 6.319 ( 0.000 0.000 0.000) 0.000 6.319 ( 0.000 0.000 0.000) 0.000 7.248 ( 0.000 0.000 0.000) 0.000 7.248 ( 0.000 0.000 0.000) 0.000 7.523 ( 0.000 0.000 0.000) 0.000 7.523 ( 0.000 0.000 0.000) 0.000 7.932 ( 0.000 0.000 0.000) 0.000 7.932 ( 0.000 0.000 0.000) 0.000 7.949 ( 0.000 0.000 0.000) 0.000 7.949 ( 0.000 0.000 0.000) 0.000 11.330 ( 0.000 0.000 0.000) 0.000 11.330 ( 0.000 0.000 0.000) 0.000 12.164 ( 0.000 0.000 0.000) 0.000 12.164 ( 0.000 0.000 0.000) 0.000 14.705 ( 0.000 0.000 0.000) 0.000 14.705 ( 0.000 0.000 0.000) 0.000 19.586 ( 0.000 0.000 0.000) 0.000 19.586 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 0.000 0.000 20.376) 20.376 0.391 ( 0.000 0.000 20.376) 20.376 0.820 ( 0.000 -0.000 44.391) 44.391 1.111 ( 0.000 -0.000 -10.291) 10.291 1.111 ( -0.000 -0.000 -10.291) 10.291 2.033 ( 0.000 -0.000 2.373) 2.373 2.033 ( -0.000 0.000 2.373) 2.373 2.185 ( 0.000 0.000 -0.801) 0.801 2.185 ( 0.000 -0.000 -0.801) 0.801 2.461 ( 0.000 0.000 -38.293) 38.293 2.708 ( 0.000 0.000 1.463) 1.463 2.708 ( 0.000 0.000 1.463) 1.463 3.036 ( 0.000 0.000 -4.337) 4.337 3.036 ( 0.000 0.000 -4.337) 4.337 3.604 ( 0.000 0.000 9.546) 9.546 3.604 ( -0.000 0.000 9.546) 9.546 3.704 ( 0.000 0.000 21.881) 21.881 4.027 ( 0.000 0.000 -8.548) 8.548 4.027 ( -0.000 0.000 -8.548) 8.548 4.051 ( -0.000 -0.000 7.251) 7.251 4.624 ( 0.000 0.000 -11.024) 11.024 4.669 ( 0.000 0.000 2.396) 2.396 4.669 ( -0.000 -0.000 2.396) 2.396 4.769 ( -0.000 -0.000 -1.040) 1.040 5.214 ( 0.000 -0.000 -0.306) 0.306 5.214 ( 0.000 0.000 -0.306) 0.306 6.266 ( 0.000 0.000 0.073) 0.073 6.317 ( 0.000 0.000 -0.072) 0.072 6.737 ( 0.000 -0.000 0.358) 0.358 7.636 ( 0.000 0.000 -0.131) 0.131 7.636 ( 0.000 0.000 -0.131) 0.131 7.649 ( 0.000 0.000 0.134) 0.134 7.649 ( 0.000 0.000 0.134) 0.134 9.179 ( -0.000 -0.000 0.097) 0.097 11.747 ( -0.000 -0.000 0.200) 0.200 11.770 ( 0.000 0.000 -0.150) 0.150 15.841 ( 0.000 0.000 -0.060) 0.060 17.314 ( -0.000 0.000 -0.069) 0.069 17.314 ( 0.000 0.000 -0.069) 0.069 17.322 ( -0.000 0.000 0.070) 0.070 17.322 ( 0.000 0.000 0.070) 0.070 17.563 ( -0.000 -0.000 0.024) 0.024 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 12.426 0.000 17.277) 21.281 0.678 ( 21.894 0.000 11.696) 24.822 1.090 ( 26.553 0.000 7.636) 27.629 1.239 ( 11.689 0.000 -9.374) 14.983 1.405 ( 23.008 0.000 5.793) 23.726 2.026 ( -2.327 0.000 1.622) 2.837 2.041 ( 0.787 0.000 2.432) 2.557 2.187 ( 0.131 0.000 -0.780) 0.791 2.204 ( 2.843 0.000 -3.063) 4.179 2.453 ( 8.600 0.000 -25.079) 26.513 2.735 ( 2.564 0.000 1.239) 2.848 2.985 ( 2.564 0.000 -6.732) 7.204 3.052 ( 1.462 0.000 -3.454) 3.751 3.154 ( 5.408 0.000 1.519) 5.617 3.643 ( -1.825 0.000 -10.099) 10.263 3.649 ( 4.307 0.000 8.367) 9.410 3.807 ( 2.499 0.000 15.315) 15.517 3.909 ( 6.298 0.000 -7.262) 9.613 4.047 ( 1.890 0.000 -7.651) 7.881 4.215 ( 7.028 0.000 7.460) 10.249 4.590 ( 1.465 0.000 -0.025) 1.465 4.718 ( 4.899 0.000 1.975) 5.282 4.826 ( 11.285 0.000 -6.426) 12.986 5.005 ( 19.510 0.000 -15.608) 24.985 5.255 ( 4.052 0.000 -0.254) 4.060 5.414 ( 16.937 0.000 -0.694) 16.951 6.352 ( 6.681 0.000 0.868) 6.737 6.396 ( 6.207 0.000 -0.183) 6.210 6.608 ( -6.775 0.000 1.239) 6.888 7.019 ( -27.111 0.000 16.602) 31.790 7.675 ( 3.838 0.000 -0.122) 3.840 7.688 ( 3.812 0.000 0.125) 3.814 8.064 ( 31.389 0.000 3.256) 31.558 9.781 ( 26.505 0.000 -20.691) 33.625 11.297 ( -26.541 0.000 20.676) 33.644 11.576 ( -16.342 0.000 -1.190) 16.385 15.762 ( -7.273 0.000 -0.153) 7.275 16.263 ( -43.038 0.000 8.697) 43.908 17.320 ( 0.567 0.000 -0.067) 0.571 17.327 ( 0.545 0.000 0.067) 0.549 17.701 ( 26.570 0.000 -2.687) 26.705 18.424 ( 22.059 0.000 -15.415) 26.911 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 18.253 0.000 5.044) 18.937 1.126 ( 21.693 0.000 6.747) 22.718 1.501 ( 11.608 0.000 -16.072) 19.825 1.522 ( 15.362 0.000 -7.828) 17.241 1.954 ( 28.909 0.000 12.638) 31.551 2.055 ( 6.415 0.000 8.810) 10.898 2.063 ( 1.356 0.000 2.597) 2.930 2.188 ( -0.147 0.000 -0.717) 0.731 2.301 ( 6.441 0.000 -0.842) 6.496 2.698 ( 15.541 0.000 -12.573) 19.991 2.803 ( 4.033 0.000 0.748) 4.102 2.853 ( -10.810 0.000 5.768) 12.253 3.083 ( 1.436 0.000 -1.626) 2.169 3.258 ( 0.663 0.000 -4.217) 4.269 3.543 ( -2.265 0.000 -8.746) 9.034 3.758 ( -3.539 0.000 -3.014) 4.648 3.760 ( 6.345 0.000 5.555) 8.433 4.095 ( 2.650 0.000 -5.346) 5.966 4.118 ( 6.453 0.000 5.364) 8.391 4.448 ( 17.064 0.000 9.832) 19.694 4.675 ( 7.259 0.000 1.389) 7.390 4.867 ( 10.058 0.000 1.067) 10.114 5.138 ( 18.170 0.000 -11.674) 21.597 5.369 ( 7.039 0.000 -0.147) 7.041 5.413 ( 20.606 0.000 -12.729) 24.220 5.818 ( 22.874 0.000 -0.082) 22.874 6.298 ( -9.551 0.000 7.388) 12.075 6.387 ( -3.799 0.000 4.100) 5.589 6.771 ( 17.325 0.000 0.900) 17.349 6.873 ( 8.926 0.000 -1.482) 9.049 7.783 ( 6.726 0.000 -0.096) 6.727 7.795 ( 6.662 0.000 0.100) 6.663 8.643 ( 24.313 0.000 6.510) 25.169 10.083 ( 6.866 0.000 -6.245) 9.281 10.907 ( -14.013 0.000 8.325) 16.300 11.171 ( -21.977 0.000 -2.306) 22.098 15.569 ( -27.314 0.000 0.752) 27.324 15.575 ( -11.651 0.000 -0.045) 11.652 17.336 ( 1.030 0.000 -0.061) 1.032 17.343 ( 0.985 0.000 0.061) 0.987 18.144 ( 16.255 0.000 -4.186) 16.785 18.635 ( 3.650 0.000 -0.594) 3.698 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 19.379 0.000 -2.536) 19.544 1.521 ( 17.477 0.000 4.200) 17.975 1.664 ( 7.161 0.000 -12.509) 14.414 1.814 ( 13.257 0.000 -6.348) 14.698 2.096 ( 2.012 0.000 2.776) 3.428 2.130 ( 3.809 0.000 7.945) 8.811 2.179 ( -0.669 0.000 -0.616) 0.909 2.416 ( 5.461 0.000 -0.533) 5.487 2.531 ( 16.427 0.000 7.072) 17.885 2.679 ( 1.644 0.000 11.008) 11.130 2.887 ( 4.170 0.000 0.251) 4.178 3.054 ( 15.284 0.000 -8.605) 17.540 3.104 ( 0.531 0.000 -0.134) 0.547 3.143 ( -6.026 0.000 -7.997) 10.013 3.530 ( -2.545 0.000 0.801) 2.668 3.747 ( 2.177 0.000 -0.192) 2.185 3.886 ( 5.947 0.000 2.772) 6.562 4.143 ( 1.972 0.000 -2.922) 3.525 4.230 ( 6.974 0.000 3.574) 7.837 4.664 ( 4.606 0.000 -3.887) 6.027 4.984 ( 21.061 0.000 10.000) 23.314 5.108 ( 13.485 0.000 0.384) 13.491 5.462 ( 12.720 0.000 -13.425) 18.494 5.522 ( 7.912 0.000 -0.061) 7.912 5.770 ( 12.561 0.000 -5.597) 13.751 6.141 ( -5.632 0.000 -0.965) 5.714 6.296 ( 20.399 0.000 6.639) 21.453 6.410 ( 13.123 0.000 2.774) 13.413 7.091 ( 14.625 0.000 -2.631) 14.860 7.184 ( 18.112 0.000 0.931) 18.136 7.932 ( 7.855 0.000 -0.062) 7.855 7.943 ( 7.742 0.000 0.067) 7.742 9.004 ( 11.965 0.000 5.982) 13.377 10.152 ( 1.351 0.000 1.522) 2.035 10.605 ( -18.554 0.000 -0.424) 18.559 10.842 ( -8.061 0.000 -2.384) 8.407 15.110 ( -18.227 0.000 -0.715) 18.241 15.344 ( -11.861 0.000 -0.073) 11.861 17.360 ( 1.267 0.000 -0.050) 1.268 17.365 ( 1.201 0.000 0.050) 1.202 18.351 ( 5.247 0.000 -5.256) 7.427 18.645 ( -1.956 0.000 4.421) 4.835 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 12.295 0.000 -3.572) 12.804 1.815 ( 11.786 0.000 1.939) 11.945 1.829 ( 9.034 0.000 -4.277) 9.996 2.033 ( 8.444 0.000 -3.700) 9.219 2.138 ( 0.890 0.000 1.339) 1.608 2.172 ( 1.314 0.000 0.221) 1.333 2.208 ( 5.124 0.000 4.547) 6.850 2.474 ( 0.050 0.000 -0.835) 0.836 2.531 ( -0.709 0.000 5.675) 5.719 2.964 ( 3.379 0.000 -0.094) 3.380 2.978 ( -2.111 0.000 -13.000) 13.170 3.011 ( 11.203 0.000 -1.459) 11.298 3.104 ( -0.432 0.000 0.610) 0.748 3.295 ( 0.559 0.000 -0.772) 0.953 3.534 ( 7.093 0.000 9.070) 11.514 3.793 ( 2.991 0.000 10.126) 10.559 3.993 ( 4.772 0.000 1.052) 4.886 4.169 ( 0.595 0.000 -1.367) 1.491 4.406 ( 9.723 0.000 -1.917) 9.910 4.722 ( 1.726 0.000 -6.297) 6.530 5.373 ( 16.638 0.000 5.052) 17.389 5.380 ( 13.041 0.000 0.108) 13.041 5.629 ( 4.578 0.000 -10.656) 11.598 5.667 ( 6.120 0.000 -0.019) 6.120 5.916 ( 3.696 0.000 0.922) 3.809 6.027 ( -3.733 0.000 1.748) 4.122 6.702 ( 20.745 0.000 0.617) 20.755 6.814 ( 20.387 0.000 0.964) 20.410 7.364 ( 12.409 0.000 -2.622) 12.683 7.501 ( 12.743 0.000 2.677) 13.021 8.083 ( 6.857 0.000 -0.030) 6.857 8.090 ( 6.696 0.000 0.037) 6.696 9.158 ( 4.922 0.000 4.633) 6.760 10.045 ( -15.236 0.000 -6.535) 16.578 10.381 ( 1.069 0.000 9.391) 9.452 10.754 ( -2.733 0.000 -5.126) 5.809 14.833 ( -9.533 0.000 -0.762) 9.564 15.111 ( -11.262 0.000 -0.181) 11.264 17.385 ( 1.173 0.000 -0.036) 1.174 17.388 ( 1.088 0.000 0.036) 1.089 18.392 ( -0.153 0.000 -3.926) 3.929 18.574 ( -4.784 0.000 3.983) 6.225 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.42 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 6.344 0.000 1.922) 6.629 1.945 ( 1.634 0.000 4.367) 4.663 1.988 ( 5.768 0.000 0.071) 5.769 2.116 ( -1.899 0.000 -0.178) 1.908 2.165 ( 5.187 0.000 0.050) 5.187 2.230 ( 2.468 0.000 -0.142) 2.472 2.352 ( 6.933 0.000 -7.162) 9.969 2.456 ( -1.099 0.000 -3.464) 3.634 2.575 ( 6.236 0.000 3.830) 7.318 2.915 ( -3.242 0.000 -15.104) 15.448 3.021 ( 2.369 0.000 -0.115) 2.372 3.088 ( -1.127 0.000 0.652) 1.302 3.137 ( 0.272 0.000 -0.021) 0.273 3.210 ( -5.333 0.000 -1.677) 5.590 3.724 ( 9.395 0.000 14.845) 17.568 3.867 ( 2.986 0.000 13.845) 14.163 4.076 ( 3.546 0.000 0.242) 3.554 4.166 ( -0.881 0.000 -0.580) 1.054 4.584 ( 7.559 0.000 -4.843) 8.977 4.737 ( -0.427 0.000 -6.795) 6.808 5.606 ( 9.181 0.000 0.027) 9.181 5.617 ( 7.261 0.000 -3.140) 7.911 5.680 ( 1.186 0.000 -7.919) 8.007 5.751 ( 1.953 0.000 -0.004) 1.953 5.943 ( 1.342 0.000 5.631) 5.789 6.018 ( 0.568 0.000 3.518) 3.564 7.059 ( 13.699 0.000 -1.216) 13.753 7.133 ( 10.658 0.000 0.889) 10.695 7.575 ( 8.442 0.000 -0.925) 8.493 7.675 ( 4.589 0.000 2.325) 5.144 8.194 ( 4.007 0.000 -0.009) 4.007 8.198 ( 3.813 0.000 0.017) 3.813 9.259 ( 6.279 0.000 2.657) 6.818 9.707 ( -16.103 0.000 -3.295) 16.437 10.490 ( 6.943 0.000 4.785) 8.433 10.699 ( -3.164 0.000 -3.469) 4.695 14.724 ( -1.570 0.000 -0.615) 1.686 14.904 ( -9.121 0.000 -0.309) 9.126 17.404 ( 0.728 0.000 -0.019) 0.729 17.406 ( 0.630 0.000 0.019) 0.630 18.380 ( -0.326 0.000 -1.777) 1.806 18.473 ( -4.833 0.000 2.047) 5.248 ======================= Grid point 175 (35/84) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -3.220 0.000 5.587) 6.449 1.922 ( 3.220 0.000 5.587) 6.449 2.069 ( -2.910 0.000 -0.258) 2.922 2.069 ( 2.910 0.000 -0.258) 2.922 2.238 ( -1.800 0.000 0.177) 1.809 2.238 ( 1.800 0.000 0.177) 1.809 2.427 ( -1.907 0.000 -5.657) 5.970 2.427 ( 1.907 0.000 -5.657) 5.970 2.776 ( -10.725 0.000 -7.625) 13.160 2.776 ( 10.725 0.000 -7.625) 13.160 3.060 ( -1.651 0.000 0.244) 1.669 3.060 ( 1.651 0.000 0.244) 1.669 3.137 ( -1.820 0.000 -0.382) 1.860 3.137 ( 1.820 0.000 -0.382) 1.860 3.863 ( -3.822 0.000 14.566) 15.059 3.863 ( 3.822 0.000 14.566) 15.059 4.135 ( -2.269 0.000 -0.164) 2.275 4.135 ( 2.269 0.000 -0.164) 2.275 4.697 ( -3.720 0.000 -6.202) 7.232 4.697 ( 3.720 0.000 -6.202) 7.232 5.685 ( -0.876 0.000 -6.979) 7.034 5.685 ( 0.876 0.000 -6.979) 7.034 5.736 ( -3.616 0.000 0.005) 3.616 5.736 ( 3.616 0.000 0.005) 3.616 5.996 ( -2.733 0.000 6.008) 6.600 5.996 ( 2.733 0.000 6.008) 6.600 7.220 ( -2.025 0.000 -0.275) 2.044 7.220 ( 2.025 0.000 -0.275) 2.044 7.690 ( -2.797 0.000 0.918) 2.944 7.690 ( 2.797 0.000 0.918) 2.944 8.236 ( -0.103 0.000 0.004) 0.103 8.236 ( 0.103 0.000 0.004) 0.103 9.432 ( -11.216 0.000 -0.083) 11.217 9.432 ( 11.216 0.000 -0.083) 11.217 10.616 ( -5.326 0.000 0.118) 5.328 10.616 ( 5.326 0.000 0.118) 5.328 14.760 ( -4.881 0.000 -0.452) 4.902 14.760 ( 4.881 0.000 -0.452) 4.902 17.412 ( -0.052 0.000 0.000) 0.052 17.412 ( 0.052 0.000 0.000) 0.052 18.398 ( -2.352 0.000 0.156) 2.357 18.398 ( 2.352 0.000 0.156) 2.357 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 9.759 9.759 9.566) 16.793 0.773 ( 9.809 9.809 14.596) 20.137 1.255 ( 6.246 6.246 -7.809) 11.790 1.408 ( 18.942 18.942 -5.808) 27.410 1.633 ( 18.665 18.665 10.099) 28.262 1.994 ( -0.034 -0.034 4.764) 4.765 2.071 ( 1.541 1.541 1.882) 2.879 2.200 ( 1.381 1.381 -1.814) 2.665 2.220 ( 1.390 1.390 -0.685) 2.081 2.524 ( 7.175 7.175 -20.581) 22.947 2.697 ( -0.810 -0.810 0.574) 1.281 3.109 ( 5.447 5.447 -5.034) 9.202 3.155 ( 5.294 5.294 -4.751) 8.868 3.171 ( 2.578 2.578 2.431) 4.381 3.590 ( -0.158 -0.158 11.940) 11.942 3.626 ( -3.017 -3.017 -11.923) 12.664 3.727 ( -7.463 -7.463 1.251) 10.629 3.971 ( 8.132 8.132 9.226) 14.743 4.027 ( 0.727 0.727 -9.264) 9.321 4.284 ( 5.960 5.960 10.632) 13.568 4.612 ( 2.404 2.404 -0.573) 3.448 4.829 ( 7.942 7.942 2.980) 11.620 4.878 ( 7.335 7.335 -8.109) 13.166 5.182 ( 13.197 13.197 -17.294) 25.444 5.360 ( 7.360 7.360 -1.194) 10.478 5.566 ( 15.165 15.165 -2.877) 21.638 6.431 ( 7.346 7.346 1.042) 10.442 6.483 ( 7.755 7.755 -0.927) 11.006 6.542 ( -5.091 -5.091 3.198) 7.878 6.898 ( -9.524 -9.524 14.225) 19.590 7.552 ( -4.615 -4.615 0.076) 6.527 7.555 ( -4.343 -4.343 -0.036) 6.142 8.432 ( 25.394 25.394 4.851) 36.238 9.990 ( 12.725 12.725 -14.290) 22.979 11.136 ( -11.918 -11.918 15.380) 22.818 11.422 ( -14.436 -14.436 -1.909) 20.504 15.695 ( -6.344 -6.344 -0.162) 8.974 15.991 ( -23.251 -23.251 5.035) 33.265 17.113 ( -10.180 -10.180 -0.054) 14.397 17.121 ( -10.152 -10.152 0.054) 14.357 18.086 ( 24.770 24.770 -1.650) 35.069 18.719 ( 16.006 16.006 -10.225) 24.839 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.17 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 18.410 0.188 3.518) 18.744 1.056 ( 17.737 2.252 4.811) 18.516 1.462 ( 12.746 -0.185 -6.016) 14.096 1.625 ( 5.703 3.546 -12.355) 14.062 2.051 ( 6.058 3.313 7.059) 9.874 2.091 ( 7.161 4.611 4.338) 9.558 2.118 ( 17.888 8.499 9.380) 21.913 2.205 ( -0.640 1.959 -0.468) 2.113 2.299 ( 6.081 -0.420 -0.418) 6.110 2.672 ( -0.391 -0.771 -0.216) 0.891 2.736 ( 10.591 1.460 -9.823) 14.518 3.074 ( -4.361 9.463 3.306) 10.931 3.186 ( 1.712 9.817 -2.801) 10.351 3.304 ( 3.744 3.442 -1.924) 5.437 3.523 ( -6.129 -3.998 -3.847) 8.267 3.618 ( 2.300 -2.161 -5.006) 5.918 3.740 ( 9.270 -8.819 2.932) 13.126 4.067 ( 3.599 1.538 -3.717) 5.397 4.135 ( 5.113 0.924 6.626) 8.420 4.502 ( 15.978 5.882 10.889) 20.210 4.683 ( 5.045 0.784 -0.873) 5.180 4.940 ( 6.208 9.549 -0.143) 11.390 5.192 ( 19.370 2.924 -7.428) 20.951 5.413 ( 9.276 5.946 -5.383) 12.263 5.566 ( 13.506 9.904 -8.464) 18.766 5.919 ( 19.185 10.700 -1.988) 22.057 6.371 ( -8.106 5.995 4.305) 10.963 6.516 ( -2.137 12.168 5.207) 13.406 6.772 ( 18.447 0.314 -0.520) 18.457 6.859 ( 8.427 -0.837 1.114) 8.541 7.555 ( 3.919 -16.453 0.436) 16.919 7.576 ( 5.089 -16.904 0.349) 17.657 8.883 ( 17.820 16.793 6.169) 25.251 10.153 ( 4.145 4.980 -1.185) 6.587 10.913 ( -11.729 -0.954 1.547) 11.868 11.073 ( -16.890 -7.905 -1.159) 18.685 15.500 ( -23.521 -6.865 0.486) 24.507 15.527 ( -10.046 -4.597 -0.070) 11.048 16.970 ( -5.565 -25.888 -0.053) 26.479 16.981 ( -4.609 -26.335 0.016) 26.736 18.506 ( 16.062 24.628 -2.459) 29.506 18.921 ( 5.266 19.493 -0.999) 20.216 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 18.394 0.192 -2.467) 18.560 1.403 ( 14.805 -5.484 -1.294) 15.841 1.684 ( 8.961 0.555 -3.615) 9.679 1.767 ( 9.040 -4.261 -3.296) 10.523 2.121 ( 1.919 0.541 2.182) 2.956 2.160 ( 4.986 3.248 4.515) 7.469 2.187 ( -0.268 0.631 -0.066) 0.689 2.413 ( 5.540 -0.378 -0.977) 5.638 2.537 ( 11.671 0.128 6.039) 13.142 2.630 ( 2.839 1.362 4.902) 5.827 2.959 ( 8.542 -0.171 -5.036) 9.917 3.029 ( -1.293 0.119 -8.797) 8.892 3.215 ( 2.190 13.720 4.113) 14.490 3.329 ( 2.366 11.574 0.241) 11.815 3.424 ( -4.155 -7.722 -0.380) 8.777 3.706 ( 3.702 0.269 1.100) 3.871 3.957 ( 10.895 -1.542 2.076) 11.198 4.161 ( 6.309 0.705 -2.382) 6.780 4.221 ( 5.075 2.523 1.611) 5.891 4.690 ( 2.799 2.760 -5.112) 6.449 4.958 ( 20.231 -1.726 9.931) 22.603 5.098 ( 9.434 3.525 1.399) 10.168 5.473 ( 6.969 2.971 -7.838) 10.901 5.652 ( 13.936 6.743 -1.194) 15.527 5.831 ( 12.331 6.714 -8.603) 16.466 6.217 ( -7.134 6.934 0.336) 9.954 6.331 ( 21.141 1.967 1.577) 21.290 6.512 ( 5.020 10.748 5.098) 12.912 7.095 ( 13.784 0.390 -2.244) 13.971 7.169 ( 18.833 -1.210 0.835) 18.891 7.681 ( 8.277 -20.670 0.025) 22.266 7.718 ( 8.452 -19.221 0.744) 21.011 9.113 ( 5.475 6.411 6.012) 10.354 10.192 ( -1.178 2.309 -1.187) 2.851 10.577 ( -16.659 -3.000 4.242) 17.450 10.897 ( -3.597 5.906 -5.001) 8.534 15.089 ( -17.145 -2.005 -0.662) 17.275 15.310 ( -11.400 -3.290 -0.075) 11.865 16.875 ( -4.107 -36.770 -0.290) 37.000 16.903 ( -3.481 -36.248 0.236) 36.416 18.726 ( 6.518 25.596 -3.541) 26.649 18.967 ( -0.053 22.822 2.983) 23.017 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.33 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 6.888 -7.695 -2.312) 10.583 1.677 ( 12.946 -3.852 -3.676) 13.999 1.856 ( 7.482 -0.292 1.864) 7.716 1.935 ( 8.069 -7.324 -2.375) 11.153 2.155 ( 1.312 -0.535 2.075) 2.512 2.166 ( -0.241 2.759 -0.274) 2.783 2.324 ( 9.568 4.836 2.760) 11.070 2.503 ( 3.608 2.368 -1.346) 4.520 2.553 ( 0.073 4.548 2.881) 5.384 2.817 ( 4.459 -8.622 -3.380) 10.279 2.978 ( 1.145 2.480 -5.547) 6.183 3.113 ( 4.982 -0.464 -5.997) 7.810 3.258 ( 1.668 11.990 2.499) 12.361 3.336 ( -4.943 -1.998 -0.993) 5.423 3.441 ( 7.096 2.923 8.993) 11.822 3.726 ( -1.181 -1.469 10.279) 10.450 4.140 ( 7.846 7.486 4.530) 11.753 4.297 ( 6.010 6.371 -3.549) 9.450 4.378 ( 10.164 -0.954 -4.204) 11.040 4.720 ( 0.635 0.210 -6.780) 6.813 5.299 ( 10.316 -2.133 2.499) 10.827 5.339 ( 16.640 -3.173 5.383) 17.775 5.561 ( 2.875 -0.231 -3.500) 4.535 5.832 ( 4.276 9.154 -6.311) 11.913 6.035 ( 6.698 8.150 -1.047) 10.601 6.092 ( -4.190 6.792 1.684) 8.156 6.703 ( 15.050 -0.516 1.229) 15.108 6.755 ( 16.956 -6.022 0.207) 17.994 7.363 ( 12.623 -0.064 -1.926) 12.769 7.491 ( 12.747 -0.919 2.766) 13.076 7.866 ( 9.553 -18.471 -0.600) 20.804 7.891 ( 8.407 -17.144 0.409) 19.098 9.153 ( 0.317 -2.247 5.060) 5.546 9.971 ( -18.338 -8.038 -6.827) 21.154 10.478 ( 4.473 9.172 9.859) 14.189 10.848 ( -2.032 8.416 -5.824) 10.434 14.822 ( -9.527 -1.129 -0.724) 9.621 15.082 ( -11.103 -2.785 -0.187) 11.449 16.804 ( -3.027 -44.513 -0.243) 44.616 16.837 ( -3.162 -43.443 0.260) 43.559 18.797 ( 1.383 26.944 -2.859) 27.130 18.936 ( -2.669 25.087 2.953) 25.401 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.42 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 4.110 -10.127 1.157) 10.990 1.808 ( 1.007 -8.212 1.103) 8.347 2.003 ( 6.901 0.651 -0.055) 6.932 2.073 ( 5.066 -5.853 -4.379) 8.893 2.157 ( -0.615 0.921 0.017) 1.107 2.183 ( 0.839 -0.631 0.307) 1.094 2.493 ( 5.510 3.800 1.039) 6.774 2.572 ( 0.937 6.997 0.820) 7.107 2.604 ( 8.187 8.577 -2.640) 12.147 2.825 ( -0.987 -4.388 -10.445) 11.372 3.025 ( 1.605 -1.949 -0.256) 2.538 3.195 ( 2.748 3.674 -2.201) 5.089 3.213 ( -6.553 3.423 -1.558) 7.556 3.279 ( 0.110 8.651 0.802) 8.688 3.565 ( 4.981 -6.342 10.600) 13.318 3.689 ( -2.120 -5.936 13.634) 15.020 4.283 ( 6.314 11.483 3.150) 13.478 4.385 ( 2.299 11.559 -0.227) 11.787 4.567 ( 7.868 -1.513 -6.214) 10.139 4.719 ( -0.740 -1.542 -7.366) 7.562 5.479 ( 7.053 -4.911 2.997) 9.102 5.568 ( 3.133 -4.442 1.457) 5.628 5.641 ( 8.121 -0.235 -4.318) 9.200 5.854 ( -1.514 3.892 -5.668) 7.040 6.048 ( 0.744 8.530 3.031) 9.083 6.116 ( 0.762 8.946 2.725) 9.383 6.970 ( 10.694 -9.516 -1.219) 14.366 7.025 ( 8.928 -11.505 0.419) 14.569 7.581 ( 8.738 0.441 -0.298) 8.754 7.671 ( 5.145 -0.526 2.642) 5.808 8.027 ( 5.884 -14.100 -0.177) 15.279 8.036 ( 5.577 -13.524 -0.401) 14.635 9.186 ( 3.963 -7.654 2.826) 9.070 9.609 ( -16.596 -9.728 -3.135) 19.491 10.604 ( 6.732 10.174 4.541) 13.017 10.801 ( -2.934 9.005 -3.459) 10.082 14.709 ( -1.896 -1.606 -0.605) 2.557 14.878 ( -8.984 -2.633 -0.318) 9.367 16.758 ( -1.431 -49.196 -0.092) 49.216 16.781 ( -2.333 -48.426 0.191) 48.483 18.809 ( 0.408 27.805 -1.355) 27.841 18.876 ( -2.997 26.788 1.556) 27.000 ======================= Grid point 188 (41/84) ======================= q-point: (-0.50 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( -2.618 -10.302 2.186) 10.852 1.784 ( 2.618 -10.302 2.186) 10.852 2.099 ( -2.698 2.702 -0.036) 3.819 2.099 ( 2.698 2.702 -0.036) 3.819 2.170 ( -1.985 -5.047 -2.249) 5.871 2.170 ( 1.985 -5.047 -2.249) 5.871 2.562 ( -2.004 7.060 -0.623) 7.365 2.562 ( 2.004 7.060 -0.623) 7.365 2.770 ( -5.884 2.400 -6.834) 9.332 2.770 ( 5.884 2.400 -6.834) 9.332 3.074 ( -4.828 0.536 0.045) 4.858 3.074 ( 4.828 0.536 0.045) 4.858 3.257 ( -2.196 7.873 -0.525) 8.191 3.257 ( 2.196 7.873 -0.525) 8.191 3.642 ( -2.860 -9.304 12.073) 15.508 3.642 ( 2.860 -9.304 12.073) 15.508 4.378 ( -2.848 12.864 1.875) 13.308 4.378 ( 2.848 12.864 1.875) 13.308 4.680 ( -3.545 -1.731 -6.940) 7.983 4.680 ( 3.545 -1.731 -6.940) 7.983 5.568 ( -2.025 -4.548 1.553) 5.215 5.568 ( 2.025 -4.548 1.553) 5.215 5.786 ( -5.297 0.377 -5.438) 7.600 5.786 ( 5.297 0.377 -5.438) 7.600 6.091 ( -2.602 8.428 4.028) 9.697 6.091 ( 2.602 8.428 4.028) 9.697 7.098 ( -1.602 -12.937 -0.518) 13.046 7.098 ( 1.602 -12.937 -0.518) 13.046 7.696 ( -2.487 0.386 1.367) 2.864 7.696 ( 2.487 0.386 1.367) 2.864 8.091 ( -0.308 -12.016 -0.298) 12.023 8.091 ( 0.308 -12.016 -0.298) 12.023 9.332 ( -10.774 -9.897 -0.053) 14.630 9.332 ( 10.774 -9.897 -0.053) 14.630 10.723 ( -4.962 9.498 0.128) 10.717 10.723 ( 4.962 9.498 0.128) 10.717 14.739 ( -4.599 -2.282 -0.458) 5.155 14.739 ( 4.599 -2.282 -0.458) 5.155 16.750 ( -0.621 -50.507 0.066) 50.511 16.750 ( 0.621 -50.507 0.066) 50.511 18.828 ( -1.661 27.767 0.104) 27.816 18.828 ( 1.661 27.767 0.104) 27.816 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.17 0.17 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 7.760 7.760 3.714) 11.585 1.234 ( 11.864 11.864 0.428) 16.784 1.520 ( 6.046 6.046 -4.365) 9.600 1.660 ( 1.311 1.311 -5.477) 5.782 2.099 ( -0.833 -0.833 2.324) 2.606 2.114 ( 3.317 3.317 4.890) 6.776 2.259 ( 0.529 0.529 -2.304) 2.422 2.299 ( 3.733 3.733 -0.332) 5.290 2.368 ( 10.713 10.713 7.929) 17.100 2.698 ( 2.205 2.205 0.643) 3.184 2.805 ( 4.067 4.067 -8.335) 10.127 3.169 ( 0.455 0.455 -0.149) 0.660 3.348 ( 2.599 2.599 -3.545) 5.106 3.358 ( 3.488 3.488 1.324) 5.107 3.404 ( -3.994 -3.994 -2.620) 6.227 3.652 ( 4.384 4.384 8.659) 10.650 3.718 ( 8.225 8.225 -8.790) 14.580 4.142 ( 4.942 4.942 -5.719) 9.031 4.170 ( 3.097 3.097 11.534) 12.338 4.680 ( 11.765 11.765 12.369) 20.732 4.704 ( 1.236 1.236 -5.245) 5.528 5.208 ( 8.018 8.018 -8.338) 14.075 5.274 ( 13.435 13.435 3.456) 19.312 5.556 ( 6.450 6.450 -7.564) 11.849 5.766 ( 11.887 11.887 -2.914) 17.062 6.187 ( 12.840 12.840 -3.204) 18.439 6.464 ( 1.119 1.119 -1.428) 2.131 6.767 ( 8.182 8.182 2.277) 11.794 6.861 ( 9.945 9.945 -1.887) 14.191 6.865 ( 5.099 5.099 7.331) 10.283 7.275 ( -8.543 -8.543 0.163) 12.082 7.319 ( -6.701 -6.701 0.040) 9.477 9.134 ( 6.562 6.562 6.417) 11.282 10.231 ( 2.043 2.043 -0.161) 2.894 10.734 ( -13.939 -13.939 3.802) 20.076 11.019 ( 1.121 1.121 -5.702) 5.918 15.302 ( -12.435 -12.435 -0.127) 17.586 15.402 ( -7.755 -7.755 -0.058) 10.967 16.484 ( -21.477 -21.477 -0.039) 30.373 16.493 ( -21.462 -21.462 0.039) 30.352 18.931 ( 16.752 16.752 -2.215) 23.795 19.229 ( 10.546 10.546 0.794) 14.936 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.25 0.17 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 11.693 -3.814 2.392) 12.530 1.480 ( 11.795 6.981 -3.792) 14.221 1.671 ( 7.861 -0.958 -3.519) 8.666 1.708 ( 3.899 -1.113 0.637) 4.104 2.092 ( 0.777 -2.624 3.396) 4.361 2.202 ( 4.597 2.187 4.240) 6.626 2.251 ( 1.487 3.730 -1.947) 4.463 2.413 ( 6.479 1.148 -2.154) 6.923 2.511 ( 3.797 -2.590 3.526) 5.793 2.740 ( 2.273 7.616 0.455) 7.961 2.864 ( 2.017 -6.829 -6.868) 9.893 3.154 ( -0.963 9.491 -3.991) 10.341 3.281 ( -1.873 -3.463 -0.982) 4.058 3.443 ( 1.364 6.120 2.671) 6.816 3.486 ( 7.511 -1.562 3.193) 8.310 3.760 ( 4.441 5.670 8.175) 10.895 3.921 ( 11.412 6.254 -5.604) 14.168 4.232 ( 4.957 4.882 3.900) 7.976 4.284 ( 7.288 3.170 -1.898) 8.171 4.724 ( 0.539 -0.840 -6.807) 6.880 4.957 ( 15.085 2.043 10.561) 18.527 5.282 ( 3.639 11.904 -1.477) 12.535 5.584 ( 7.486 7.954 -6.439) 12.679 5.729 ( 15.806 2.951 2.491) 16.271 6.021 ( 11.309 9.534 -6.993) 16.361 6.321 ( -0.854 2.893 2.771) 4.096 6.460 ( 2.244 12.042 -5.631) 13.482 6.758 ( -4.505 11.384 4.713) 13.118 7.084 ( 14.315 -4.156 0.596) 14.917 7.160 ( 16.353 0.831 -2.345) 16.541 7.279 ( 7.063 -16.470 2.930) 18.159 7.331 ( 7.832 -13.662 0.099) 15.748 9.146 ( -4.125 -3.532 6.518) 8.484 10.113 ( -15.880 -12.205 -9.048) 21.978 10.589 ( 2.087 6.192 13.415) 14.921 11.039 ( 0.517 6.924 -7.699) 10.367 15.032 ( -13.692 -3.645 -0.529) 14.179 15.222 ( -10.163 -5.282 -0.090) 11.454 16.114 ( -15.936 -37.698 0.219) 40.929 16.131 ( -14.730 -38.760 -0.176) 41.465 19.169 ( 7.482 17.531 -2.557) 19.231 19.356 ( 2.823 14.695 2.271) 15.135 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.33 0.17 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 5.956 -8.485 1.302) 10.448 1.670 ( 5.645 1.116 -4.847) 7.524 1.793 ( 6.188 -3.470 -1.899) 7.344 1.846 ( 8.497 -3.315 0.074) 9.121 2.124 ( 1.849 -1.864 3.212) 4.149 2.232 ( 0.551 3.337 0.382) 3.403 2.375 ( 7.180 0.989 3.290) 7.960 2.555 ( 2.589 -4.652 -1.018) 5.421 2.572 ( 8.846 2.183 -2.085) 9.347 2.793 ( 3.252 6.838 -3.250) 8.241 2.915 ( 3.452 -9.657 -0.766) 10.284 3.148 ( 0.481 8.631 -6.205) 10.641 3.264 ( -1.059 -1.322 -0.419) 1.744 3.429 ( -2.463 2.497 1.747) 3.918 3.615 ( 4.765 4.889 11.933) 13.747 3.800 ( -0.178 9.357 10.939) 14.396 4.159 ( 11.870 -0.271 -5.477) 13.075 4.353 ( 6.855 3.511 -0.780) 7.741 4.434 ( 7.224 2.125 -5.125) 9.109 4.721 ( -0.865 -1.423 -6.935) 7.132 5.245 ( 12.838 -6.544 7.733) 16.354 5.369 ( 4.925 6.146 2.587) 8.290 5.667 ( 3.320 10.821 -3.983) 12.000 6.005 ( 5.770 6.996 -0.341) 9.075 6.157 ( 4.599 4.201 -3.683) 7.236 6.284 ( -0.208 10.897 -1.004) 10.945 6.549 ( 5.618 -12.513 -1.309) 13.778 6.682 ( -2.416 -1.943 1.530) 3.458 7.356 ( 12.826 -2.032 0.962) 13.021 7.458 ( 10.932 -4.966 3.972) 12.647 7.507 ( 15.646 -12.227 -2.736) 20.045 7.561 ( 13.039 -10.717 -0.347) 16.882 9.030 ( -6.031 -9.857 5.089) 12.627 9.721 ( -20.808 -16.501 -5.488) 27.117 10.703 ( 7.025 12.052 8.405) 16.286 11.035 ( -0.888 9.176 -6.023) 11.012 14.788 ( -10.104 -2.400 -0.629) 10.404 15.003 ( -11.410 -5.271 -0.200) 12.570 15.852 ( -10.280 -48.417 0.090) 49.497 15.887 ( -9.971 -49.103 0.046) 50.105 19.257 ( 2.024 18.000 -2.080) 18.232 19.367 ( -1.192 16.633 2.152) 16.814 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.42 0.17 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 4.405 -8.422 0.114) 9.505 1.681 ( -2.725 -4.025 -4.098) 6.357 1.950 ( 7.663 -4.454 -1.531) 8.994 1.993 ( 5.787 -4.726 -0.571) 7.493 2.150 ( 0.585 0.601 1.770) 1.958 2.222 ( -1.877 2.996 0.083) 3.536 2.494 ( 4.844 -1.454 1.034) 5.162 2.580 ( 0.485 -6.342 -2.349) 6.780 2.795 ( 11.554 7.035 -1.480) 13.608 2.878 ( 4.809 8.646 -2.771) 10.275 2.986 ( 2.921 -5.403 3.523) 7.081 3.173 ( 1.922 2.228 -5.967) 6.653 3.207 ( -4.734 -0.071 0.813) 4.804 3.356 ( -4.586 -1.063 0.770) 4.770 3.680 ( 2.356 10.015 13.155) 16.701 3.774 ( -2.070 12.089 11.399) 16.744 4.370 ( 8.706 -2.859 -3.627) 9.855 4.480 ( 4.716 1.600 -4.713) 6.856 4.554 ( 4.671 -1.177 -5.977) 7.677 4.690 ( -2.183 -1.914 -6.744) 7.342 5.440 ( 6.262 -8.843 5.436) 12.123 5.462 ( 3.822 -0.685 4.682) 6.083 5.747 ( 4.905 11.556 -3.347) 12.992 5.965 ( -5.190 9.721 -2.617) 11.327 6.244 ( 2.208 7.996 0.645) 8.321 6.301 ( 0.787 9.789 0.369) 9.828 6.649 ( 3.639 -24.917 -0.804) 25.195 6.673 ( 1.301 -18.125 -1.121) 18.206 7.575 ( 8.696 -1.998 1.780) 9.098 7.642 ( 6.545 -3.205 3.203) 7.960 7.771 ( 9.850 -8.530 -1.323) 13.097 7.793 ( 8.915 -7.929 -1.581) 12.035 8.956 ( -0.239 -14.788 2.648) 15.025 9.331 ( -17.504 -17.604 -2.502) 24.951 10.836 ( 6.008 11.807 3.841) 13.793 11.003 ( -2.399 10.090 -3.125) 10.832 14.648 ( -3.572 -5.472 -0.590) 6.561 14.788 ( -9.433 -7.581 -0.340) 12.106 15.704 ( -4.603 -52.866 0.084) 53.066 15.730 ( -5.644 -53.301 0.135) 53.599 19.277 ( 0.510 18.033 -1.039) 18.070 19.329 ( -2.165 17.412 1.195) 17.587 ======================= Grid point 201 (46/84) ======================= q-point: (-0.50 0.17 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -4.388 -6.639 -2.139) 8.241 1.605 ( 4.388 -6.639 -2.139) 8.241 2.050 ( -1.271 -6.764 -0.606) 6.910 2.050 ( 1.271 -6.764 -0.606) 6.910 2.169 ( -2.384 3.820 0.286) 4.512 2.169 ( 2.384 3.820 0.286) 4.512 2.565 ( -2.123 -4.222 -2.003) 5.133 2.565 ( 2.123 -4.222 -2.003) 5.133 2.944 ( -0.383 11.329 -1.317) 11.412 2.944 ( 0.383 11.329 -1.317) 11.412 3.062 ( -7.440 -2.665 3.085) 8.484 3.062 ( 7.440 -2.665 3.085) 8.484 3.255 ( -5.107 -2.607 -2.369) 6.204 3.255 ( 5.107 -2.607 -2.369) 6.204 3.727 ( -2.437 12.488 11.812) 17.361 3.727 ( 2.437 12.488 11.812) 17.361 4.494 ( -3.333 -1.291 -3.152) 4.766 4.494 ( 3.333 -1.291 -3.152) 4.766 4.635 ( -3.425 -2.402 -7.425) 8.523 4.635 ( 3.425 -2.402 -7.425) 8.523 5.501 ( -0.267 -5.587 4.864) 7.413 5.501 ( 0.267 -5.587 4.864) 7.413 5.855 ( -5.609 9.624 -3.127) 11.570 5.855 ( 5.609 9.624 -3.127) 11.570 6.283 ( -2.005 10.016 1.550) 10.332 6.283 ( 2.005 10.016 1.550) 10.332 6.690 ( -0.513 -26.346 -1.315) 26.384 6.690 ( 0.513 -26.346 -1.315) 26.384 7.688 ( -2.052 -1.940 2.445) 3.735 7.688 ( 2.052 -1.940 2.445) 3.735 7.880 ( -0.661 -6.900 -1.341) 7.060 7.880 ( 0.661 -6.900 -1.341) 7.060 9.051 ( -9.806 -17.660 -0.006) 20.200 9.051 ( 9.806 -17.660 -0.006) 20.200 10.938 ( -4.176 10.844 0.151) 11.621 10.938 ( 4.176 10.844 0.151) 11.621 14.651 ( -3.786 -8.122 -0.478) 8.974 14.651 ( 3.786 -8.122 -0.478) 8.974 15.666 ( -0.745 -54.063 0.125) 54.068 15.666 ( 0.745 -54.063 0.125) 54.068 19.293 ( -1.283 17.799 0.085) 17.846 19.293 ( 1.283 17.799 0.085) 17.846 ======================= Grid point 211 (47/84) ======================= 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 2.096 2.096 7.844) 8.385 1.622 ( 6.029 6.029 -2.178) 8.801 1.696 ( 3.193 3.193 -7.492) 8.748 1.703 ( 1.546 1.546 0.261) 2.202 2.053 ( -0.411 -0.411 3.396) 3.446 2.275 ( 4.483 4.483 5.929) 8.681 2.287 ( 0.914 0.914 -2.565) 2.872 2.459 ( -1.993 -1.993 0.823) 2.936 2.493 ( 6.738 6.738 -3.085) 10.017 2.726 ( -5.648 -5.648 -5.472) 9.682 2.893 ( 6.985 6.985 0.331) 9.884 3.240 ( 1.019 1.019 -0.533) 1.537 3.373 ( 3.365 3.365 -0.472) 4.782 3.374 ( 0.014 0.014 -1.068) 1.068 3.494 ( 0.394 0.394 5.075) 5.106 3.922 ( 8.038 8.038 3.251) 11.823 4.114 ( 9.613 9.613 0.243) 13.597 4.329 ( 4.254 4.254 2.600) 6.554 4.369 ( 5.767 5.767 -2.538) 8.542 4.679 ( -2.419 -2.419 -5.454) 6.438 5.009 ( 2.739 2.739 9.122) 9.910 5.429 ( 2.039 2.039 -6.654) 7.252 5.769 ( 8.271 8.271 4.057) 12.380 5.837 ( 8.283 8.283 -2.156) 11.910 6.135 ( 2.289 2.289 -4.802) 5.791 6.366 ( 0.009 0.009 0.231) 0.232 6.736 ( 8.891 8.891 -5.601) 13.765 6.827 ( -5.277 -5.277 2.120) 7.759 6.926 ( -2.110 -2.110 -0.358) 3.006 7.112 ( 5.789 5.789 5.058) 9.623 7.263 ( 7.820 7.820 -1.106) 11.115 7.328 ( 7.948 7.948 0.684) 11.260 9.000 ( -10.044 -10.044 5.717) 15.311 9.767 ( -20.543 -20.543 -6.323) 29.732 10.759 ( 9.150 9.150 10.063) 16.393 11.146 ( 3.633 3.633 -7.142) 8.799 14.940 ( -6.153 -6.153 -0.410) 8.711 15.104 ( -6.882 -6.882 -0.134) 9.734 15.402 ( -32.187 -32.187 -0.060) 45.519 15.411 ( -32.230 -32.230 0.060) 45.580 19.420 ( 7.942 7.942 -2.120) 11.430 19.550 ( 5.282 5.282 2.101) 7.760 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.33 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 3.722 -4.538 8.581) 10.397 1.690 ( 0.931 -0.594 -4.296) 4.435 1.763 ( 3.683 0.461 -3.854) 5.351 1.794 ( 5.808 -0.204 -2.440) 6.303 2.086 ( 3.312 -1.786 2.073) 4.296 2.290 ( 0.023 2.264 0.049) 2.265 2.380 ( 4.503 -0.273 2.709) 5.263 2.445 ( 0.514 -3.480 -0.155) 3.521 2.652 ( 5.536 -4.938 -0.704) 7.452 2.694 ( 6.847 3.251 -4.100) 8.618 3.028 ( 6.645 10.264 0.098) 12.228 3.256 ( -0.409 0.542 0.830) 1.072 3.311 ( -2.201 4.973 -1.358) 5.605 3.407 ( -2.147 -2.318 1.733) 3.604 3.591 ( 7.653 -2.596 5.873) 9.990 4.032 ( 2.600 12.159 5.373) 13.545 4.271 ( 6.219 7.579 -0.938) 9.849 4.415 ( 4.665 2.179 -2.096) 5.559 4.469 ( 3.447 3.106 -5.677) 7.332 4.646 ( -1.198 -5.495 -5.538) 7.893 5.078 ( 4.679 -9.665 10.088) 14.733 5.423 ( -1.515 -1.370 -3.236) 3.827 5.889 ( 4.453 -0.638 -0.383) 4.515 5.978 ( 4.328 0.455 2.189) 4.872 6.145 ( -1.061 -15.826 -4.332) 16.443 6.304 ( -5.427 5.010 -0.251) 7.390 6.665 ( -4.790 19.107 -2.175) 19.818 6.711 ( -4.627 7.055 0.350) 8.445 7.218 ( 18.601 -7.780 -0.152) 20.163 7.308 ( 11.179 -3.989 3.014) 12.246 7.473 ( 12.435 3.217 -0.580) 12.858 7.532 ( 11.169 3.165 -0.070) 11.609 8.786 ( -10.416 -13.823 3.839) 17.729 9.338 ( -21.649 -21.180 -3.497) 30.488 10.925 ( 7.195 9.750 6.180) 13.602 11.187 ( 0.605 5.729 -5.019) 7.641 14.674 ( -21.297 -16.293 -0.493) 26.820 14.764 ( -25.314 -30.689 0.085) 39.782 14.988 ( -8.015 -32.372 -0.149) 33.350 15.036 ( -6.104 -20.006 -0.030) 20.916 19.512 ( 2.036 7.963 -1.533) 8.361 19.594 ( -0.211 6.556 1.644) 6.762 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.42 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 5.840 -4.994 3.536) 8.458 1.640 ( -5.122 -1.097 -7.228) 8.927 1.855 ( 4.501 -4.741 1.151) 6.638 1.890 ( 3.305 -3.798 -0.884) 5.112 2.166 ( 4.211 0.040 0.845) 4.295 2.276 ( -1.342 2.292 0.315) 2.674 2.441 ( 1.861 -3.545 -0.420) 4.026 2.463 ( 0.758 -4.734 -0.552) 4.826 2.776 ( 8.568 -6.897 1.841) 11.152 2.909 ( 10.633 4.682 -1.027) 11.664 3.131 ( 0.662 8.143 3.584) 8.921 3.197 ( -3.293 2.045 1.964) 4.345 3.278 ( -0.233 2.763 -2.470) 3.713 3.375 ( -1.646 5.569 -4.666) 7.450 3.748 ( 8.195 -2.992 11.561) 14.484 4.024 ( -3.227 10.915 9.610) 14.897 4.367 ( 3.723 3.143 -3.544) 6.025 4.496 ( -1.201 -1.071 -8.066) 8.225 4.513 ( 4.797 0.349 -6.797) 8.327 4.619 ( -1.220 -4.865 -6.424) 8.150 5.195 ( 6.440 -14.519 8.392) 17.964 5.382 ( -2.577 -7.385 0.646) 7.848 5.959 ( 2.833 -11.619 -0.589) 11.974 6.020 ( 0.399 -15.373 1.804) 15.483 6.109 ( -1.739 -16.497 -1.771) 16.683 6.187 ( -5.537 8.504 -0.299) 10.152 6.611 ( -0.871 19.750 -1.831) 19.854 6.649 ( -2.130 13.602 -0.330) 13.772 7.498 ( 9.154 -4.009 1.981) 10.188 7.536 ( 10.034 -5.907 0.932) 11.681 7.711 ( 9.935 0.559 -0.795) 9.983 7.735 ( 8.259 0.232 -0.487) 8.277 8.625 ( -4.392 -17.439 1.829) 18.077 8.933 ( -17.969 -21.309 -1.570) 27.918 11.046 ( 5.031 8.954 2.955) 10.687 11.176 ( -1.535 6.977 -2.435) 7.547 14.298 ( -13.694 -37.604 -0.387) 40.022 14.341 ( -15.676 -43.132 -0.055) 45.892 14.909 ( -1.643 -19.310 -0.098) 19.380 14.947 ( -3.259 -15.337 -0.100) 15.680 19.529 ( 0.241 7.658 -0.750) 7.698 19.568 ( -1.783 7.028 0.908) 7.307 ======================= Grid point 214 (50/84) ======================= q-point: (-0.50 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -6.711 -3.037 -2.720) 7.852 1.517 ( 6.711 -3.037 -2.720) 7.852 1.914 ( -1.023 -5.978 0.715) 6.107 1.914 ( 1.023 -5.978 0.715) 6.107 2.237 ( -2.706 2.464 0.275) 3.670 2.237 ( 2.706 2.464 0.275) 3.670 2.465 ( -0.556 -5.057 -0.995) 5.184 2.465 ( 0.556 -5.057 -0.995) 5.184 2.956 ( -7.887 -5.317 3.357) 10.086 2.956 ( 7.887 -5.317 3.357) 10.086 3.135 ( -5.234 6.237 2.167) 8.425 3.135 ( 5.234 6.237 2.167) 8.425 3.323 ( -3.435 8.267 -5.183) 10.345 3.323 ( 3.435 8.267 -5.183) 10.345 3.912 ( -7.601 3.336 12.125) 14.694 3.912 ( 7.601 3.336 12.125) 14.694 4.438 ( -3.577 -1.618 -5.814) 7.015 4.438 ( 3.577 -1.618 -5.814) 7.015 4.589 ( -2.480 -1.582 -8.434) 8.932 4.589 ( 2.480 -1.582 -8.434) 8.932 5.311 ( -4.758 -12.425 4.428) 14.023 5.311 ( 4.758 -12.425 4.428) 14.023 6.005 ( -1.678 -26.569 0.847) 26.635 6.005 ( 1.678 -26.569 0.847) 26.635 6.107 ( -1.991 4.706 -0.606) 5.145 6.107 ( 1.991 4.706 -0.606) 5.145 6.616 ( -1.109 17.468 -1.157) 17.541 6.616 ( 1.109 17.468 -1.157) 17.541 7.617 ( -1.879 -4.155 1.578) 4.825 7.617 ( 1.879 -4.155 1.578) 4.825 7.822 ( -0.450 -0.265 -0.780) 0.939 7.822 ( 0.450 -0.265 -0.780) 0.939 8.659 ( -8.331 -20.529 -0.000) 22.155 8.659 ( 8.331 -20.529 -0.000) 22.155 11.128 ( -3.242 7.941 0.185) 8.579 11.128 ( 3.242 7.941 0.185) 8.579 14.169 ( -1.119 -44.912 -0.231) 44.927 14.169 ( 1.119 -44.912 -0.231) 44.927 14.904 ( -1.006 -15.768 -0.100) 15.800 14.904 ( 1.006 -15.768 -0.100) 15.800 19.539 ( -0.982 7.304 0.084) 7.370 19.539 ( 0.982 7.304 0.084) 7.370 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.33 0.33 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -0.476 -0.476 14.712) 14.727 1.659 ( -1.679 -1.679 -4.421) 5.018 1.803 ( 0.780 0.780 1.657) 1.991 1.810 ( 2.243 2.243 -11.055) 11.501 2.075 ( 1.306 1.306 0.563) 1.931 2.318 ( 0.418 0.418 -0.477) 0.759 2.362 ( -1.086 -1.086 1.749) 2.328 2.408 ( -0.633 -0.633 -0.342) 0.959 2.595 ( 2.341 2.341 0.147) 3.315 2.848 ( 8.722 8.722 -1.714) 12.454 3.213 ( 8.378 8.378 1.065) 11.896 3.234 ( -4.320 -4.320 6.709) 9.073 3.336 ( 0.848 0.848 0.953) 1.532 3.405 ( 1.830 1.830 -1.021) 2.783 3.608 ( 3.204 3.204 -0.223) 4.536 4.252 ( 8.185 8.185 2.169) 11.776 4.354 ( 1.187 1.187 -1.604) 2.321 4.408 ( -2.563 -2.563 -5.637) 6.702 4.542 ( -3.298 -3.298 -4.256) 6.315 4.575 ( 4.382 4.382 -2.519) 6.689 4.907 ( -5.203 -5.203 11.972) 14.053 5.337 ( -6.347 -6.347 -4.330) 9.965 5.653 ( -12.755 -12.755 3.583) 18.391 5.803 ( -15.101 -15.101 -2.996) 21.566 6.131 ( 5.293 5.293 -0.144) 7.487 6.348 ( -0.816 -0.816 -1.454) 1.856 6.868 ( 7.105 7.105 0.310) 10.052 7.054 ( 6.977 6.977 -1.358) 9.961 7.135 ( 8.639 8.639 -0.161) 12.219 7.323 ( 5.187 5.187 1.808) 7.555 7.580 ( 7.425 7.425 0.598) 10.518 7.635 ( 6.653 6.653 -0.562) 9.426 8.509 ( -13.061 -13.061 2.177) 18.599 8.905 ( -21.351 -21.351 -1.816) 30.250 11.087 ( 6.515 6.515 4.017) 10.051 11.264 ( 2.142 2.142 -3.384) 4.541 13.999 ( -36.223 -36.223 -0.074) 51.227 14.005 ( -36.311 -36.311 0.075) 51.351 14.776 ( -2.477 -2.477 -0.331) 3.518 14.870 ( -4.624 -4.624 -0.247) 6.544 19.601 ( 1.704 1.704 -1.015) 2.615 19.655 ( 0.319 0.319 1.165) 1.249 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.42 0.33 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 5.754 -4.463 12.358) 14.344 1.588 ( -6.030 -4.476 -2.155) 7.813 1.816 ( 1.432 0.266 -1.558) 2.133 1.851 ( 1.075 0.084 -6.752) 6.838 2.144 ( 5.127 -1.664 0.013) 5.390 2.307 ( -1.336 0.572 0.224) 1.470 2.359 ( 0.584 -3.986 -0.043) 4.029 2.403 ( -0.403 -1.505 -0.291) 1.585 2.705 ( 7.602 -0.639 0.023) 7.629 2.973 ( 0.249 -0.005 -0.554) 0.607 3.161 ( 0.808 2.504 7.407) 7.860 3.318 ( -2.183 4.635 2.640) 5.764 3.385 ( 8.104 8.467 -1.113) 11.774 3.481 ( 3.901 2.985 -4.474) 6.644 3.681 ( 4.840 -1.488 4.148) 6.545 4.148 ( -13.392 -0.412 0.714) 13.417 4.385 ( 0.536 -1.535 0.184) 1.637 4.457 ( -0.121 -0.909 -6.554) 6.618 4.514 ( 5.026 -4.130 -3.957) 7.614 4.619 ( 1.618 6.783 -4.706) 8.412 4.920 ( 4.597 -10.797 9.762) 15.264 5.195 ( -7.637 -10.605 -1.227) 13.126 5.449 ( -6.929 -24.227 2.106) 25.286 5.545 ( -10.382 -23.019 -1.358) 25.289 6.198 ( 2.083 5.166 0.108) 5.571 6.299 ( -3.302 2.796 -1.316) 4.522 6.955 ( 2.360 14.298 0.199) 14.493 7.021 ( -2.118 18.363 -0.488) 18.492 7.430 ( 11.692 -3.896 0.007) 12.324 7.460 ( 6.866 0.044 0.816) 6.914 7.747 ( 7.911 2.986 0.325) 8.463 7.771 ( 6.108 3.258 -0.453) 6.937 8.297 ( -7.165 -14.543 0.903) 16.238 8.515 ( -16.846 -19.668 -0.771) 25.908 11.190 ( 4.024 5.564 2.040) 7.163 11.280 ( -0.431 3.437 -1.562) 3.799 13.412 ( -21.089 -43.206 -0.121) 48.078 13.416 ( -21.207 -43.501 0.078) 48.395 14.750 ( -0.391 -3.027 -0.303) 3.067 14.797 ( -2.788 -4.054 -0.277) 4.928 19.610 ( -0.207 1.203 -0.467) 1.307 19.636 ( -1.553 0.543 0.642) 1.766 ======================= Grid point 227 (53/84) ======================= q-point: (-0.50 0.33 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -8.129 -5.352 5.183) 11.026 1.439 ( 8.129 -5.352 5.183) 11.026 1.848 ( -1.225 -0.374 -4.257) 4.446 1.848 ( 1.225 -0.374 -4.257) 4.446 2.249 ( -4.583 -1.498 -0.193) 4.825 2.249 ( 4.583 -1.498 -0.193) 4.825 2.383 ( -1.459 -2.946 -0.100) 3.289 2.383 ( 1.459 -2.946 -0.100) 3.289 2.867 ( -7.875 -3.617 0.443) 8.677 2.867 ( 7.875 -3.617 0.443) 8.677 3.247 ( -4.818 5.868 4.933) 9.055 3.247 ( 4.818 5.868 4.933) 9.055 3.499 ( -2.559 8.057 -4.337) 9.501 3.499 ( 2.560 8.057 -4.337) 9.501 3.863 ( -13.285 -6.119 4.186) 15.214 3.863 ( 13.285 -6.119 4.186) 15.214 4.408 ( -1.987 -2.566 -1.828) 3.725 4.408 ( 1.987 -2.566 -1.828) 3.725 4.624 ( -2.525 4.849 -6.529) 8.516 4.624 ( 2.525 4.849 -6.529) 8.516 5.039 ( -7.327 -13.910 4.061) 16.237 5.039 ( 7.327 -13.910 4.061) 16.237 5.407 ( -2.826 -26.883 0.542) 27.037 5.407 ( 2.826 -26.883 0.542) 27.037 6.239 ( -2.443 4.545 -0.472) 5.181 6.239 ( 2.443 4.545 -0.472) 5.181 6.988 ( -1.398 16.967 -0.172) 17.025 6.988 ( 1.398 16.967 -0.172) 17.025 7.545 ( -0.401 -2.832 0.414) 2.890 7.545 ( 0.401 -2.832 0.414) 2.890 7.838 ( -0.396 1.820 -0.068) 1.864 7.838 ( 0.396 1.820 -0.068) 1.864 8.274 ( -5.903 -16.844 -0.050) 17.849 8.274 ( 5.903 -16.844 -0.050) 17.849 11.252 ( -2.228 4.531 0.228) 5.055 11.252 ( 2.228 4.531 0.228) 5.055 13.197 ( -0.148 -46.138 -0.037) 46.138 13.197 ( 0.148 -46.138 -0.037) 46.138 14.758 ( -1.174 -3.419 -0.289) 3.627 14.758 ( 1.174 -3.419 -0.289) 3.627 19.612 ( -0.666 0.780 0.091) 1.029 19.612 ( 0.666 0.780 0.091) 1.029 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.42 0.42 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 0.780 0.780 16.518) 16.555 1.467 ( -7.236 -7.236 6.628) 12.192 1.839 ( 1.789 1.789 -5.241) 5.820 1.871 ( 0.931 0.931 -11.646) 11.720 2.135 ( 1.384 1.384 0.055) 1.958 2.279 ( -3.256 -3.256 -0.120) 4.606 2.322 ( -0.068 -0.068 -0.018) 0.098 2.374 ( -1.685 -1.685 -0.094) 2.384 2.731 ( 2.917 2.917 -1.380) 4.350 2.909 ( -4.866 -4.866 -0.629) 6.911 3.269 ( 6.519 6.519 7.706) 12.015 3.443 ( 3.698 3.698 0.584) 5.263 3.454 ( 2.929 2.929 0.925) 4.244 3.563 ( 5.724 5.724 -0.785) 8.132 3.686 ( 0.825 0.825 1.531) 1.925 3.982 ( -13.638 -13.638 -5.723) 20.118 4.357 ( -0.695 -0.695 -0.916) 1.344 4.408 ( -2.818 -2.818 -3.357) 5.210 4.548 ( 6.157 6.157 1.303) 8.804 4.712 ( 2.396 2.396 -2.236) 4.060 4.821 ( -0.345 -0.345 4.863) 4.887 4.994 ( -9.354 -9.354 -0.678) 13.246 5.055 ( -14.270 -14.270 1.517) 20.237 5.163 ( -14.771 -14.771 -0.687) 20.901 6.266 ( 2.099 2.099 0.088) 2.969 6.318 ( -0.443 -0.443 -1.241) 1.390 7.147 ( 5.340 5.340 0.556) 7.572 7.246 ( 1.981 1.981 0.342) 2.822 7.422 ( 4.941 4.941 -0.382) 6.998 7.500 ( 2.645 2.645 -0.105) 3.743 7.831 ( 4.821 4.821 0.499) 6.836 7.854 ( 4.255 4.255 -0.492) 6.038 8.072 ( -7.440 -7.440 0.526) 10.535 8.181 ( -13.042 -13.042 -0.467) 18.450 11.274 ( 2.995 2.995 1.143) 4.387 11.320 ( 0.753 0.753 -0.636) 1.241 12.706 ( -25.537 -25.537 -0.033) 36.115 12.708 ( -25.625 -25.625 0.034) 36.239 14.716 ( -0.783 -0.783 -0.330) 1.155 14.739 ( -1.997 -1.997 -0.321) 2.842 19.608 ( -0.711 -0.711 -0.183) 1.022 19.621 ( -1.381 -1.381 0.374) 1.988 ======================= Grid point 240 (55/84) ======================= q-point: (-0.50 0.42 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -6.310 -5.111 13.554) 15.800 1.324 ( 6.310 -5.111 13.554) 15.800 1.870 ( -1.004 1.650 -9.695) 9.885 1.870 ( 1.004 1.650 -9.695) 9.885 2.198 ( -4.333 -2.750 -0.103) 5.133 2.198 ( 4.333 -2.750 -0.103) 5.133 2.338 ( -1.576 -1.699 0.029) 2.318 2.338 ( 1.576 -1.699 0.029) 2.318 2.810 ( -4.696 -2.000 -1.504) 5.322 2.810 ( 4.696 -2.000 -1.504) 5.322 3.380 ( -4.505 7.368 5.203) 10.083 3.380 ( 4.505 7.368 5.203) 10.083 3.619 ( -3.397 3.137 -2.928) 5.473 3.619 ( 3.398 3.137 -2.928) 5.473 3.727 ( -7.895 -6.298 1.154) 10.165 3.727 ( 7.895 -6.298 1.154) 10.165 4.364 ( -1.411 -1.123 -1.847) 2.581 4.364 ( 1.411 -1.123 -1.847) 2.581 4.712 ( -8.207 2.232 -0.887) 8.551 4.712 ( 8.207 2.232 -0.887) 8.551 4.808 ( -5.101 -7.099 0.558) 8.760 4.808 ( 5.101 -7.099 0.558) 8.760 4.977 ( -3.906 -15.941 0.973) 16.441 4.977 ( 3.906 -15.941 0.973) 16.441 6.298 ( -1.325 1.640 -0.523) 2.172 6.298 ( 1.325 1.640 -0.523) 2.172 7.218 ( -2.620 5.408 0.456) 6.026 7.218 ( 2.620 5.407 0.456) 6.026 7.514 ( -2.110 -0.186 -0.267) 2.135 7.514 ( 2.110 -0.186 -0.267) 2.135 7.895 ( -0.859 3.493 0.119) 3.599 7.895 ( 0.859 3.493 0.119) 3.599 8.020 ( -2.640 -8.191 -0.116) 8.607 8.020 ( 2.640 -8.191 -0.116) 8.607 11.315 ( -1.141 1.906 0.266) 2.237 11.315 ( 1.141 1.906 0.266) 2.237 12.444 ( -0.058 -27.277 -0.003) 27.277 12.444 ( 0.058 -27.277 -0.003) 27.277 14.714 ( -0.579 -1.293 -0.335) 1.456 14.714 ( 0.579 -1.293 -0.335) 1.456 19.601 ( -0.335 -1.125 0.099) 1.178 19.601 ( 0.335 -1.125 0.099) 1.178 ======================= Grid point 259 (56/84) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 0.000 0.000 16.400) 16.400 1.268 ( 0.000 0.000 16.400) 16.400 1.889 ( 0.000 0.000 -11.330) 11.330 1.889 ( 0.000 0.000 -11.330) 11.330 2.166 ( 0.000 0.000 0.078) 0.078 2.166 ( 0.000 0.000 0.078) 0.078 2.320 ( 0.000 0.000 0.011) 0.011 2.320 ( 0.000 0.000 0.011) 0.011 2.789 ( 0.000 0.000 -2.183) 2.183 2.789 ( 0.000 0.000 -2.183) 2.183 3.515 ( 0.000 0.000 -0.193) 0.193 3.515 ( 0.000 0.000 -0.193) 0.193 3.560 ( -0.000 -0.000 4.325) 4.325 3.560 ( 0.000 0.000 4.325) 4.325 3.696 ( 0.000 0.000 -0.035) 0.035 3.696 ( 0.000 0.000 -0.035) 0.035 4.358 ( -0.000 -0.000 -1.434) 1.434 4.358 ( 0.000 0.000 -1.434) 1.434 4.716 ( 0.000 0.000 -0.000) 0.000 4.716 ( 0.000 0.000 -0.000) 0.000 4.755 ( -0.000 -0.000 0.385) 0.385 4.755 ( 0.000 0.000 0.385) 0.385 4.809 ( -0.000 -0.000 -0.398) 0.398 4.809 ( 0.000 0.000 -0.398) 0.398 6.313 ( 0.000 0.000 -0.500) 0.500 6.313 ( 0.000 0.000 -0.500) 0.500 7.255 ( 0.000 0.000 0.634) 0.634 7.255 ( 0.000 0.000 0.634) 0.634 7.518 ( 0.000 0.000 -0.427) 0.427 7.518 ( 0.000 0.000 -0.427) 0.427 7.933 ( 0.000 0.000 0.068) 0.068 7.933 ( 0.000 0.000 0.068) 0.068 7.948 ( 0.000 0.000 -0.079) 0.079 7.948 ( 0.000 0.000 -0.079) 0.079 11.333 ( 0.000 0.000 0.283) 0.283 11.333 ( 0.000 0.000 0.283) 0.283 12.164 ( 0.000 0.000 -0.000) 0.000 12.164 ( 0.000 0.000 0.000) 0.000 14.701 ( 0.000 0.000 -0.347) 0.347 14.701 ( 0.000 0.000 -0.347) 0.347 19.587 ( 0.000 0.000 0.102) 0.102 19.587 ( 0.000 0.000 0.102) 0.102 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 0.000 0.000 -0.000) 0.000 0.642 ( 0.000 0.000 -0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 1.433 ( 0.000 0.000 -0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.727 ( -0.000 -0.000 0.000) 0.000 2.988 ( -0.000 0.000 0.000) 0.000 2.988 ( -0.000 0.000 0.000) 0.000 3.755 ( 0.000 0.000 0.000) 0.000 3.755 ( -0.000 0.000 0.000) 0.000 3.879 ( -0.000 -0.000 -0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 3.885 ( -0.000 0.000 0.000) 0.000 4.267 ( 0.000 -0.000 0.000) 0.000 4.401 ( 0.000 0.000 -0.000) 0.000 4.695 ( 0.000 0.000 0.000) 0.000 4.695 ( 0.000 0.000 0.000) 0.000 4.758 ( 0.000 0.000 0.000) 0.000 5.210 ( 0.000 0.000 0.000) 0.000 5.210 ( 0.000 0.000 0.000) 0.000 6.267 ( 0.000 0.000 0.000) 0.000 6.316 ( 0.000 -0.000 0.000) 0.000 6.741 ( 0.000 0.000 0.000) 0.000 7.635 ( -0.000 0.000 0.000) 0.000 7.635 ( 0.000 0.000 0.000) 0.000 7.651 ( 0.000 0.000 0.000) 0.000 7.651 ( 0.000 0.000 0.000) 0.000 9.180 ( -0.000 0.000 0.000) 0.000 11.750 ( 0.000 0.000 0.000) 0.000 11.768 ( -0.000 -0.000 0.000) 0.000 15.841 ( 0.000 0.000 0.000) 0.000 17.313 ( 0.000 0.000 0.000) 0.000 17.313 ( 0.000 0.000 0.000) 0.000 17.322 ( -0.000 0.000 0.000) 0.000 17.322 ( -0.000 0.000 0.000) 0.000 17.563 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 340 (58/84) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 17.486 0.000 -0.000) 17.486 0.928 ( 0.051 0.000 -0.000) 0.051 0.957 ( 21.947 0.000 0.000) 21.947 1.093 ( 13.072 0.000 0.000) 13.072 1.731 ( 25.498 0.000 -0.000) 25.498 1.895 ( 3.592 0.000 0.000) 3.592 2.069 ( 0.840 0.000 0.000) 0.840 2.107 ( 4.325 0.000 0.000) 4.325 2.176 ( 0.150 0.000 0.000) 0.150 2.252 ( 7.430 0.000 0.000) 7.430 2.751 ( 2.283 0.000 0.000) 2.283 2.920 ( 9.829 0.000 0.000) 9.829 3.014 ( 2.318 0.000 0.000) 2.318 3.127 ( 11.083 0.000 0.000) 11.083 3.592 ( -15.980 0.000 0.000) 15.980 3.750 ( -1.025 0.000 0.000) 1.025 3.779 ( 2.285 0.000 0.000) 2.285 3.924 ( 3.695 0.000 0.000) 3.695 4.083 ( 8.981 0.000 -0.000) 8.981 4.284 ( 5.096 0.000 0.000) 5.096 4.567 ( 14.165 0.000 -0.000) 14.165 4.734 ( -0.252 0.000 0.000) 0.252 4.739 ( 4.496 0.000 0.000) 4.496 4.892 ( 17.722 0.000 0.000) 17.722 5.252 ( 4.107 0.000 0.000) 4.107 5.406 ( 16.790 0.000 0.000) 16.790 6.365 ( 8.366 0.000 0.000) 8.366 6.388 ( 6.088 0.000 -0.000) 6.088 6.616 ( -5.793 0.000 0.000) 5.793 7.155 ( -30.294 0.000 0.000) 30.294 7.674 ( 3.847 0.000 0.000) 3.847 7.690 ( 3.803 0.000 0.000) 3.803 8.097 ( 34.386 0.000 0.000) 34.386 9.612 ( 26.886 0.000 0.000) 26.886 11.481 ( -22.218 0.000 -0.000) 22.218 11.547 ( -19.247 0.000 0.000) 19.247 15.761 ( -7.302 0.000 0.000) 7.302 16.345 ( -47.845 0.000 0.000) 47.845 17.319 ( 0.570 0.000 0.000) 0.570 17.328 ( 0.543 0.000 0.000) 0.543 17.671 ( 25.669 0.000 0.000) 25.669 18.290 ( 27.881 0.000 0.000) 27.881 ======================= Grid point 342 (59/84) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 133 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 10.072 0.000 -0.000) 10.072 1.232 ( 19.365 0.000 -0.000) 19.365 1.302 ( 12.684 0.000 0.000) 12.684 1.405 ( 16.798 0.000 0.000) 16.798 2.088 ( 10.118 0.000 0.000) 10.118 2.092 ( 1.434 0.000 0.000) 1.434 2.178 ( -0.119 0.000 0.000) 0.119 2.214 ( 16.637 0.000 -0.000) 16.637 2.265 ( 15.084 0.000 0.000) 15.084 2.504 ( 19.875 0.000 0.000) 19.875 2.812 ( 3.699 0.000 0.000) 3.699 2.957 ( -3.390 0.000 -0.000) 3.390 3.065 ( 2.447 0.000 0.000) 2.447 3.224 ( -12.281 0.000 0.000) 12.281 3.419 ( 9.286 0.000 0.000) 9.286 3.686 ( -4.793 0.000 0.000) 4.793 3.841 ( 3.782 0.000 0.000) 3.782 4.016 ( 4.981 0.000 0.000) 4.981 4.230 ( 5.596 0.000 0.000) 5.596 4.479 ( 9.294 0.000 0.000) 9.294 4.829 ( 12.098 0.000 -0.000) 12.098 4.879 ( 9.574 0.000 0.000) 9.574 4.907 ( 18.674 0.000 0.000) 18.674 5.310 ( 22.278 0.000 0.000) 22.278 5.367 ( 7.101 0.000 0.000) 7.101 5.809 ( 22.452 0.000 0.000) 22.452 6.356 ( -6.929 0.000 0.000) 6.929 6.438 ( -3.698 0.000 0.000) 3.698 6.785 ( 19.171 0.000 0.000) 19.171 6.853 ( 2.938 0.000 0.000) 2.938 7.782 ( 6.742 0.000 0.000) 6.742 7.796 ( 6.647 0.000 0.000) 6.647 8.715 ( 24.898 0.000 0.000) 24.898 10.017 ( 13.670 0.000 0.000) 13.670 11.008 ( -23.375 0.000 -0.000) 23.375 11.132 ( -19.814 0.000 0.000) 19.814 15.574 ( -10.859 0.000 0.000) 10.859 15.577 ( -29.960 0.000 0.000) 29.960 17.335 ( 1.034 0.000 0.000) 1.034 17.343 ( 0.981 0.000 0.000) 0.981 18.098 ( 15.473 0.000 0.000) 15.473 18.629 ( 8.289 0.000 0.000) 8.289 ======================= Grid point 344 (60/84) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 15.955 0.000 -0.000) 15.955 1.535 ( 11.582 0.000 0.000) 11.582 1.586 ( 15.537 0.000 -0.000) 15.537 1.729 ( 15.002 0.000 0.000) 15.002 2.127 ( 2.036 0.000 0.000) 2.036 2.169 ( -0.721 0.000 0.000) 0.721 2.208 ( 3.976 0.000 0.000) 3.976 2.411 ( 5.868 0.000 0.000) 5.868 2.666 ( 19.928 0.000 -0.000) 19.928 2.736 ( -3.259 0.000 0.000) 3.259 2.890 ( 3.910 0.000 0.000) 3.910 2.952 ( -11.705 0.000 -0.000) 11.705 3.082 ( 18.681 0.000 0.000) 18.681 3.102 ( 1.174 0.000 0.000) 1.174 3.601 ( -2.132 0.000 0.000) 2.132 3.640 ( 9.998 0.000 -0.000) 9.998 3.923 ( 4.269 0.000 0.000) 4.269 4.104 ( 3.501 0.000 0.000) 3.501 4.328 ( 5.039 0.000 0.000) 5.039 4.578 ( 2.242 0.000 0.000) 2.242 5.112 ( 13.231 0.000 0.000) 13.231 5.165 ( 17.790 0.000 -0.000) 17.790 5.260 ( 15.423 0.000 0.000) 15.423 5.522 ( 7.948 0.000 0.000) 7.948 5.711 ( 15.718 0.000 0.000) 15.718 6.119 ( -1.373 0.000 0.000) 1.373 6.380 ( 19.379 0.000 0.000) 19.379 6.428 ( 6.880 0.000 -0.000) 6.880 7.064 ( 13.838 0.000 0.000) 13.838 7.192 ( 19.706 0.000 0.000) 19.706 7.932 ( 7.873 0.000 0.000) 7.873 7.943 ( 7.725 0.000 0.000) 7.725 9.072 ( 11.388 0.000 0.000) 11.388 10.169 ( 0.320 0.000 0.000) 0.320 10.601 ( -14.870 0.000 0.000) 14.870 10.814 ( -11.409 0.000 0.000) 11.409 15.102 ( -18.436 0.000 0.000) 18.436 15.343 ( -11.904 0.000 0.000) 11.904 17.359 ( 1.274 0.000 0.000) 1.274 17.365 ( 1.194 0.000 0.000) 1.194 18.299 ( 5.566 0.000 0.000) 5.566 18.688 ( -1.310 0.000 0.000) 1.310 ======================= Grid point 346 (61/84) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 133 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 15.478 0.000 0.000) 15.478 1.766 ( 11.011 0.000 0.000) 11.011 1.841 ( 9.951 0.000 -0.000) 9.951 1.991 ( 11.038 0.000 0.000) 11.038 2.149 ( -1.360 0.000 0.000) 1.360 2.175 ( 2.762 0.000 0.000) 2.762 2.273 ( 2.639 0.000 0.000) 2.639 2.463 ( -1.220 0.000 0.000) 1.220 2.671 ( -0.423 0.000 -0.000) 0.423 2.728 ( -6.438 0.000 0.000) 6.438 2.963 ( 3.267 0.000 0.000) 3.267 3.027 ( 11.212 0.000 0.000) 11.212 3.111 ( -0.226 0.000 0.000) 0.226 3.275 ( -1.325 0.000 0.000) 1.325 3.723 ( 13.813 0.000 -0.000) 13.813 3.804 ( 7.043 0.000 0.000) 7.043 4.007 ( 3.994 0.000 0.000) 3.994 4.152 ( 1.326 0.000 0.000) 1.326 4.446 ( 6.461 0.000 0.000) 6.461 4.604 ( 0.626 0.000 0.000) 0.626 5.381 ( 12.958 0.000 0.000) 12.958 5.460 ( 10.878 0.000 -0.000) 10.878 5.494 ( 7.874 0.000 0.000) 7.874 5.667 ( 6.135 0.000 0.000) 6.135 5.919 ( 6.766 0.000 0.000) 6.766 6.041 ( -2.865 0.000 0.000) 2.865 6.710 ( 18.234 0.000 0.000) 18.234 6.824 ( 20.684 0.000 0.000) 20.684 7.340 ( 13.059 0.000 0.000) 13.059 7.526 ( 13.074 0.000 0.000) 13.074 8.083 ( 6.871 0.000 0.000) 6.871 8.091 ( 6.683 0.000 0.000) 6.683 9.214 ( 4.152 0.000 0.000) 4.152 9.978 ( -15.806 0.000 0.000) 15.806 10.503 ( 2.017 0.000 0.000) 2.017 10.671 ( -3.529 0.000 0.000) 3.529 14.825 ( -9.470 0.000 0.000) 9.470 15.109 ( -11.333 0.000 0.000) 11.333 17.384 ( 1.181 0.000 0.000) 1.181 17.389 ( 1.080 0.000 0.000) 1.080 18.355 ( 0.851 0.000 0.000) 0.851 18.612 ( -5.563 0.000 0.000) 5.563 ======================= Grid point 348 (62/84) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 10.054 0.000 0.000) 10.054 1.947 ( 6.444 0.000 0.000) 6.444 1.989 ( 5.182 0.000 0.000) 5.182 2.114 ( -1.894 0.000 0.000) 1.894 2.166 ( 6.132 0.000 0.000) 6.132 2.228 ( 2.131 0.000 0.000) 2.131 2.313 ( 1.439 0.000 0.000) 1.439 2.398 ( -3.721 0.000 -0.000) 3.721 2.665 ( 0.199 0.000 -0.000) 0.199 2.702 ( 1.829 0.000 0.000) 1.829 3.020 ( 2.474 0.000 0.000) 2.474 3.095 ( -1.268 0.000 0.000) 1.268 3.143 ( 1.040 0.000 -0.000) 1.040 3.187 ( -4.888 0.000 0.000) 4.888 3.944 ( 6.684 0.000 -0.000) 6.684 3.970 ( 8.494 0.000 0.000) 8.494 4.079 ( 3.219 0.000 0.000) 3.219 4.159 ( -0.548 0.000 0.000) 0.548 4.561 ( 4.373 0.000 0.000) 4.373 4.611 ( 0.269 0.000 0.000) 0.269 5.591 ( 2.568 0.000 -0.000) 2.568 5.594 ( 3.126 0.000 0.000) 3.126 5.607 ( 9.158 0.000 0.000) 9.158 5.751 ( 1.958 0.000 0.000) 1.958 6.021 ( 3.448 0.000 0.000) 3.448 6.030 ( 1.263 0.000 -0.000) 1.263 7.046 ( 13.739 0.000 0.000) 13.739 7.142 ( 10.255 0.000 0.000) 10.255 7.568 ( 9.377 0.000 0.000) 9.377 7.699 ( 4.164 0.000 0.000) 4.164 8.194 ( 4.016 0.000 0.000) 4.016 8.198 ( 3.805 0.000 0.000) 3.805 9.293 ( 4.818 0.000 0.000) 4.818 9.667 ( -14.141 0.000 0.000) 14.141 10.566 ( 3.305 0.000 0.000) 3.305 10.637 ( -0.714 0.000 0.000) 0.714 14.717 ( -1.476 0.000 0.000) 1.476 14.901 ( -9.197 0.000 0.000) 9.197 17.404 ( 0.738 0.000 0.000) 0.738 17.406 ( 0.621 0.000 0.000) 0.621 18.364 ( 0.652 0.000 0.000) 0.652 18.493 ( -5.757 0.000 0.000) 5.757 ======================= Grid point 350 (63/84) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( -1.405 0.000 0.000) 1.405 2.001 ( 1.405 0.000 0.000) 1.405 2.066 ( -2.921 0.000 0.000) 2.921 2.066 ( 2.921 0.000 0.000) 2.921 2.240 ( -1.348 0.000 0.000) 1.348 2.240 ( 1.348 0.000 0.000) 1.348 2.342 ( -1.856 0.000 0.000) 1.856 2.342 ( 1.856 0.000 0.000) 1.856 2.702 ( -1.947 0.000 0.000) 1.947 2.702 ( 1.947 0.000 0.000) 1.947 3.063 ( -1.903 0.000 0.000) 1.903 3.063 ( 1.903 0.000 0.000) 1.903 3.135 ( -0.031 0.000 0.000) 0.031 3.135 ( 0.031 0.000 0.000) 0.031 4.036 ( -1.495 0.000 0.000) 1.495 4.036 ( 1.495 0.000 -0.000) 1.495 4.133 ( -2.058 0.000 0.000) 2.058 4.133 ( 2.058 0.000 0.000) 2.058 4.611 ( -0.792 0.000 0.000) 0.792 4.611 ( 0.792 0.000 0.000) 0.792 5.617 ( -0.225 0.000 0.000) 0.225 5.617 ( 0.225 0.000 0.000) 0.225 5.736 ( -3.609 0.000 0.000) 3.609 5.736 ( 3.609 0.000 0.000) 3.609 6.053 ( -0.190 0.000 0.000) 0.190 6.053 ( 0.190 0.000 0.000) 0.190 7.217 ( -2.723 0.000 0.000) 2.723 7.217 ( 2.723 0.000 0.000) 2.723 7.701 ( -3.635 0.000 0.000) 3.635 7.701 ( 3.635 0.000 0.000) 3.635 8.236 ( -0.109 0.000 0.000) 0.109 8.236 ( 0.109 0.000 0.000) 0.109 9.431 ( -9.331 0.000 0.000) 9.331 9.431 ( 9.331 0.000 0.000) 9.331 10.617 ( -1.676 0.000 0.000) 1.676 10.617 ( 1.676 0.000 0.000) 1.676 14.755 ( -4.970 0.000 0.000) 4.970 14.755 ( 4.970 0.000 0.000) 4.970 17.412 ( -0.061 0.000 0.000) 0.061 17.412 ( 0.061 0.000 0.000) 0.061 18.400 ( -3.240 0.000 0.000) 3.240 18.400 ( 3.240 0.000 0.000) 3.240 ======================= Grid point 366 (64/84) ======================= q-point: ( 0.08 0.08 -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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 6.272 6.272 -0.000) 8.870 0.978 ( 3.174 3.174 -0.000) 4.489 1.146 ( 8.208 8.208 0.000) 11.608 1.254 ( 14.962 14.962 0.000) 21.160 1.944 ( 17.604 17.604 -0.000) 24.896 1.960 ( 8.030 8.030 0.000) 11.356 2.093 ( 1.326 1.326 0.000) 1.875 2.128 ( 3.357 3.357 0.000) 4.748 2.211 ( 1.349 1.349 0.000) 1.908 2.290 ( 6.076 6.076 0.000) 8.593 2.704 ( -1.138 -1.138 0.000) 1.610 3.109 ( 5.350 5.350 0.000) 7.565 3.119 ( 11.322 11.322 -0.000) 16.011 3.127 ( 3.714 3.714 0.000) 5.252 3.534 ( -8.120 -8.120 0.000) 11.484 3.653 ( -6.867 -6.867 0.000) 9.711 3.816 ( -2.824 -2.824 0.000) 3.994 3.825 ( 3.940 3.940 -0.000) 5.572 4.179 ( 6.042 6.042 -0.000) 8.545 4.348 ( 6.838 6.838 0.000) 9.670 4.661 ( 9.278 9.278 -0.000) 13.121 4.727 ( 0.435 0.435 0.000) 0.615 4.862 ( 8.215 8.215 0.000) 11.617 5.023 ( 13.490 13.490 0.000) 19.078 5.346 ( 6.894 6.894 0.000) 9.750 5.548 ( 14.122 14.122 0.000) 19.971 6.449 ( 8.160 8.160 0.000) 11.540 6.467 ( 6.996 6.996 -0.000) 9.894 6.563 ( -3.949 -3.949 0.000) 5.585 7.029 ( -12.434 -12.434 0.000) 17.584 7.553 ( -4.131 -4.131 0.000) 5.842 7.555 ( -4.805 -4.805 0.000) 6.796 8.485 ( 26.832 26.832 0.000) 37.947 9.857 ( 17.532 17.532 0.000) 24.795 11.300 ( -15.994 -15.994 -0.000) 22.620 11.381 ( -14.754 -14.754 0.000) 20.865 15.693 ( -6.329 -6.329 0.000) 8.950 16.043 ( -26.160 -26.160 0.000) 36.996 17.113 ( -10.174 -10.174 0.000) 14.389 17.122 ( -10.158 -10.158 0.000) 14.366 18.066 ( 24.983 24.983 0.000) 35.331 18.618 ( 20.340 20.340 0.000) 28.765 ======================= Grid point 368 (65/84) ======================= q-point: ( 0.17 0.08 -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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 16.851 -6.088 -0.000) 17.917 1.087 ( 9.026 5.863 0.000) 10.763 1.405 ( 15.529 0.489 0.000) 15.536 1.476 ( 9.240 7.574 0.000) 11.948 2.112 ( 2.028 1.693 0.000) 2.642 2.129 ( 4.515 1.822 0.000) 4.869 2.193 ( 0.620 2.239 0.000) 2.323 2.262 ( 8.530 2.196 -0.000) 8.808 2.328 ( 16.815 7.186 -0.000) 18.286 2.541 ( 17.715 4.705 0.000) 18.329 2.695 ( -0.801 -2.792 0.000) 2.905 3.092 ( -3.515 3.876 0.000) 5.232 3.255 ( 4.276 18.308 -0.000) 18.801 3.287 ( -3.789 4.123 0.000) 5.600 3.401 ( 9.050 -1.177 0.000) 9.126 3.525 ( -5.352 -10.395 0.000) 11.692 3.866 ( 6.127 -10.885 0.000) 12.491 3.936 ( 6.093 5.655 -0.000) 8.312 4.279 ( 3.499 3.380 0.000) 4.865 4.521 ( 7.220 3.774 0.000) 8.147 4.819 ( 11.050 0.152 -0.000) 11.051 4.869 ( 10.395 6.178 0.000) 12.093 5.085 ( 14.055 9.879 0.000) 17.179 5.353 ( 18.386 4.157 0.000) 18.850 5.500 ( 8.403 11.079 0.000) 13.905 5.899 ( 19.605 9.293 0.000) 21.696 6.407 ( -7.640 4.340 0.000) 8.787 6.568 ( -0.303 11.649 0.000) 11.653 6.766 ( 19.156 -1.120 0.000) 19.189 6.872 ( 3.000 1.974 0.000) 3.591 7.559 ( 3.886 -15.692 0.000) 16.166 7.580 ( 5.478 -17.537 0.000) 18.373 8.953 ( 18.025 16.776 0.000) 24.623 10.139 ( 9.322 8.871 0.000) 12.868 10.932 ( -18.841 -6.821 0.000) 20.038 11.058 ( -15.305 -6.407 0.000) 16.591 15.505 ( -24.918 -7.170 0.000) 25.929 15.526 ( -9.976 -4.586 0.000) 10.980 16.970 ( -5.800 -25.502 0.000) 26.153 16.981 ( -4.407 -26.626 0.000) 26.988 18.478 ( 15.346 25.321 0.000) 29.608 18.911 ( 8.784 19.846 0.000) 21.703 ======================= Grid point 370 (66/84) ======================= q-point: ( 0.25 0.08 -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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 14.383 3.383 -0.000) 14.775 1.371 ( 13.889 -8.585 0.000) 16.328 1.678 ( 10.842 3.319 0.000) 11.339 1.707 ( 13.618 -2.792 0.000) 13.901 2.148 ( 1.885 1.143 0.000) 2.204 2.172 ( -1.359 0.655 0.000) 1.508 2.220 ( 5.230 1.210 -0.000) 5.368 2.403 ( 5.546 -1.066 0.000) 5.648 2.645 ( 11.796 -2.653 -0.000) 12.090 2.656 ( -2.682 -0.887 -0.000) 2.825 2.865 ( 12.935 -2.149 0.000) 13.112 2.958 ( -6.501 3.684 0.000) 7.472 3.240 ( 0.550 10.536 0.000) 10.551 3.363 ( 4.350 14.800 0.000) 15.426 3.453 ( 0.281 -4.185 0.000) 4.195 3.648 ( 11.117 0.406 0.000) 11.125 4.030 ( 9.818 -9.850 0.000) 13.908 4.057 ( 6.505 8.322 0.000) 10.563 4.322 ( 1.399 1.943 0.000) 2.394 4.597 ( 1.711 1.491 0.000) 2.270 5.086 ( 11.627 2.571 -0.000) 11.908 5.128 ( 16.636 -1.942 0.000) 16.749 5.348 ( 10.847 5.808 0.000) 12.304 5.663 ( 7.296 12.206 0.000) 14.220 5.731 ( 18.164 1.586 0.000) 18.233 6.200 ( -2.024 7.579 0.000) 7.844 6.367 ( 16.231 -1.105 0.000) 16.269 6.560 ( 3.061 11.526 0.000) 11.925 7.073 ( 13.332 1.019 0.000) 13.371 7.175 ( 20.124 -1.536 0.000) 20.182 7.681 ( 7.949 -20.305 0.000) 21.805 7.726 ( 8.404 -18.965 0.000) 20.744 9.182 ( 5.395 6.791 0.000) 8.674 10.177 ( -7.470 -2.258 0.000) 7.803 10.642 ( -7.270 5.149 0.000) 8.909 10.824 ( -7.589 1.467 -0.000) 7.729 15.082 ( -17.333 -1.947 0.000) 17.442 15.309 ( -11.445 -3.294 0.000) 11.909 16.872 ( -4.139 -36.604 0.000) 36.837 16.906 ( -3.429 -36.306 0.000) 36.468 18.690 ( 6.583 26.347 0.000) 27.157 18.997 ( 0.621 22.175 0.000) 22.184 ======================= Grid point 372 (67/84) ======================= q-point: ( 0.33 0.08 -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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 9.169 -10.639 0.000) 14.045 1.620 ( 13.417 -0.024 -0.000) 13.417 1.874 ( 8.121 0.634 0.000) 8.145 1.913 ( 6.587 -7.919 0.000) 10.300 2.159 ( 0.312 2.410 0.000) 2.430 2.180 ( 1.128 -0.297 0.000) 1.167 2.363 ( 9.049 6.638 0.000) 11.223 2.486 ( 2.575 0.402 0.000) 2.606 2.624 ( 0.535 1.658 -0.000) 1.742 2.694 ( -3.861 -4.326 0.000) 5.798 2.967 ( 4.591 0.174 -0.000) 4.595 3.061 ( 7.334 0.667 0.000) 7.364 3.267 ( 1.594 10.342 0.000) 10.464 3.321 ( -4.980 -0.450 0.000) 5.000 3.577 ( 7.079 2.779 0.000) 7.605 3.802 ( 4.090 0.603 0.000) 4.134 4.212 ( 8.821 10.533 -0.000) 13.739 4.221 ( 7.998 0.529 0.000) 8.015 4.377 ( 5.173 -3.332 0.000) 6.153 4.614 ( 0.149 0.933 0.000) 0.945 5.327 ( 12.032 -0.758 0.000) 12.055 5.413 ( 11.152 -2.342 -0.000) 11.395 5.506 ( 5.304 1.175 0.000) 5.433 5.773 ( 3.459 8.662 0.000) 9.327 6.019 ( 9.868 6.820 0.000) 11.995 6.105 ( -3.452 6.394 0.000) 7.266 6.718 ( 11.709 0.268 0.000) 11.712 6.756 ( 18.020 -7.110 -0.000) 19.372 7.346 ( 13.294 0.741 0.000) 13.315 7.518 ( 13.333 -0.765 0.000) 13.355 7.861 ( 9.444 -18.878 0.000) 21.109 7.895 ( 8.051 -17.084 0.000) 18.885 9.215 ( -0.531 -1.809 0.000) 1.885 9.896 ( -17.088 -8.242 0.000) 18.972 10.622 ( 2.426 10.431 0.000) 10.709 10.743 ( -1.362 6.821 -0.000) 6.956 14.814 ( -9.482 -1.087 0.000) 9.544 15.080 ( -11.176 -2.792 0.000) 11.520 16.801 ( -2.962 -44.440 0.000) 44.538 16.840 ( -3.175 -43.425 0.000) 43.541 18.769 ( 2.061 27.397 0.000) 27.474 18.964 ( -3.206 24.597 0.000) 24.805 ======================= Grid point 374 (68/84) ======================= q-point: ( 0.42 0.08 -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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 4.995 -13.605 0.000) 14.493 1.808 ( 3.990 -7.887 0.000) 8.839 2.007 ( 5.596 1.148 -0.000) 5.713 2.016 ( 5.779 -6.661 0.000) 8.818 2.161 ( -1.082 2.501 0.000) 2.725 2.187 ( -0.733 -2.013 0.000) 2.143 2.521 ( 1.636 5.371 -0.000) 5.615 2.544 ( 6.594 14.468 0.000) 15.900 2.634 ( -0.228 -3.231 -0.000) 3.239 2.673 ( 3.222 2.460 0.000) 4.054 3.026 ( 1.508 -2.127 0.000) 2.607 3.178 ( 4.486 4.343 0.000) 6.244 3.199 ( -6.733 3.538 0.000) 7.606 3.285 ( -0.165 8.120 0.000) 8.122 3.692 ( 4.671 -7.300 0.000) 8.667 3.823 ( -1.342 -3.980 0.000) 4.201 4.346 ( 5.104 9.663 -0.000) 10.928 4.372 ( 6.014 11.600 0.000) 13.066 4.504 ( 5.832 -5.541 0.000) 8.044 4.605 ( -0.976 -0.153 0.000) 0.988 5.540 ( 7.327 -0.446 -0.000) 7.341 5.561 ( 3.820 -0.773 0.000) 3.897 5.589 ( 4.888 -2.046 -0.000) 5.299 5.796 ( -1.193 2.617 0.000) 2.876 6.089 ( 1.472 6.154 0.000) 6.328 6.133 ( 2.228 8.543 0.000) 8.829 6.957 ( 10.547 -9.524 0.000) 14.211 7.029 ( 8.648 -11.961 0.000) 14.760 7.580 ( 9.594 1.153 0.000) 9.663 7.698 ( 4.773 -0.113 0.000) 4.774 8.025 ( 6.166 -14.214 0.000) 15.494 8.031 ( 5.238 -14.221 0.000) 15.155 9.221 ( 2.299 -7.556 0.000) 7.898 9.570 ( -14.646 -9.540 0.000) 17.480 10.680 ( 2.872 10.070 0.000) 10.472 10.736 ( -0.031 8.901 0.000) 8.901 14.702 ( -1.815 -1.596 0.000) 2.417 14.875 ( -9.060 -2.643 0.000) 9.438 16.757 ( -1.343 -49.151 0.000) 49.169 16.783 ( -2.385 -48.392 0.000) 48.451 18.796 ( 1.128 27.975 0.000) 27.998 18.891 ( -3.702 26.572 0.000) 26.828 ======================= Grid point 376 (69/84) ======================= q-point: (-0.50 0.08 -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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( -2.185 -13.599 0.000) 13.774 1.811 ( 2.185 -13.599 0.000) 13.774 2.100 ( -2.790 2.899 0.000) 4.024 2.100 ( 2.790 2.899 0.000) 4.024 2.140 ( -3.368 -4.399 0.000) 5.541 2.140 ( 3.368 -4.399 -0.000) 5.541 2.556 ( -1.645 8.040 0.000) 8.207 2.556 ( 1.645 8.040 0.000) 8.207 2.700 ( -1.822 4.017 0.000) 4.411 2.700 ( 1.822 4.017 0.000) 4.411 3.073 ( -4.476 1.059 0.000) 4.600 3.073 ( 4.476 1.059 0.000) 4.600 3.254 ( -2.807 7.298 0.000) 7.819 3.254 ( 2.807 7.298 0.000) 7.819 3.772 ( -3.398 -8.637 -0.000) 9.281 3.772 ( 3.398 -8.637 0.000) 9.281 4.418 ( -1.407 11.885 0.000) 11.968 4.418 ( 1.407 11.885 -0.000) 11.968 4.579 ( -1.893 -2.953 0.000) 3.508 4.579 ( 1.893 -2.953 0.000) 3.508 5.590 ( -0.317 0.213 0.000) 0.382 5.590 ( 0.317 0.213 0.000) 0.382 5.725 ( -5.857 -1.571 -0.000) 6.064 5.725 ( 5.857 -1.571 0.000) 6.064 6.131 ( -1.865 6.896 0.000) 7.143 6.131 ( 1.865 6.896 0.000) 7.143 7.092 ( -2.193 -13.180 0.000) 13.362 7.092 ( 2.193 -13.180 0.000) 13.362 7.712 ( -3.240 0.910 0.000) 3.365 7.712 ( 3.240 0.910 0.000) 3.365 8.088 ( -0.025 -12.433 0.000) 12.433 8.088 ( 0.025 -12.433 0.000) 12.433 9.332 ( -8.900 -9.868 0.000) 13.289 9.332 ( 8.900 -9.868 0.000) 13.289 10.724 ( -1.364 9.509 0.000) 9.606 10.724 ( 1.364 9.509 0.000) 9.606 14.733 ( -4.683 -2.289 0.000) 5.213 14.733 ( 4.683 -2.289 0.000) 5.213 16.750 ( -0.699 -50.470 0.000) 50.475 16.750 ( 0.699 -50.470 0.000) 50.475 18.829 ( -2.336 27.746 0.000) 27.844 18.829 ( 2.336 27.746 0.000) 27.844 ======================= Grid point 394 (70/84) ======================= q-point: ( 0.17 0.17 -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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 7.371 7.371 -0.000) 10.424 1.241 ( 8.965 8.965 -0.000) 12.678 1.466 ( 6.393 6.393 0.000) 9.041 1.599 ( 5.486 5.486 0.000) 7.758 2.130 ( 0.072 0.072 0.000) 0.102 2.165 ( 3.038 3.038 0.000) 4.296 2.228 ( -0.468 -0.468 0.000) 0.662 2.295 ( 3.151 3.151 0.000) 4.456 2.493 ( 6.783 6.783 -0.000) 9.593 2.674 ( 6.739 6.739 0.000) 9.530 2.705 ( 2.325 2.325 0.000) 3.289 3.189 ( 0.527 0.527 -0.000) 0.745 3.315 ( 3.390 3.390 0.000) 4.794 3.328 ( -6.133 -6.133 0.000) 8.673 3.429 ( 4.236 4.236 0.000) 5.991 3.596 ( 12.979 12.979 0.000) 18.355 3.757 ( 1.510 1.510 0.000) 2.135 4.063 ( 7.196 7.196 0.000) 10.176 4.335 ( 2.186 2.186 0.000) 3.091 4.592 ( 2.251 2.251 -0.000) 3.183 4.891 ( 8.073 8.073 0.000) 11.417 5.055 ( 9.471 9.471 0.000) 13.394 5.315 ( 13.593 13.593 0.000) 19.224 5.473 ( 8.562 8.562 0.000) 12.108 5.731 ( 11.302 11.302 0.000) 15.984 6.156 ( 14.153 14.153 0.000) 20.016 6.455 ( -1.438 -1.438 0.000) 2.034 6.813 ( 9.336 9.336 0.000) 13.204 6.820 ( 8.872 8.872 0.000) 12.547 6.935 ( 4.689 4.689 0.000) 6.631 7.277 ( -8.584 -8.584 0.000) 12.139 7.320 ( -6.553 -6.553 0.000) 9.268 9.208 ( 7.009 7.009 0.000) 9.912 10.228 ( -2.729 -2.729 0.000) 3.859 10.800 ( -4.174 -4.174 0.000) 5.903 10.932 ( -4.907 -4.907 -0.000) 6.939 15.301 ( -12.763 -12.763 0.000) 18.050 15.401 ( -7.754 -7.754 0.000) 10.966 16.484 ( -21.477 -21.477 0.000) 30.374 16.494 ( -21.462 -21.462 0.000) 30.352 18.907 ( 16.604 16.604 0.000) 23.482 19.237 ( 11.650 11.650 0.000) 16.476 ======================= Grid point 396 (71/84) ======================= q-point: ( 0.25 0.17 -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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 10.657 -0.273 0.000) 10.660 1.437 ( 10.490 7.149 0.000) 12.695 1.629 ( 8.093 -3.711 0.000) 8.903 1.713 ( 6.128 0.321 0.000) 6.137 2.139 ( 0.966 -2.063 0.000) 2.278 2.208 ( -0.193 2.580 0.000) 2.588 2.272 ( 8.138 4.490 0.000) 9.295 2.378 ( 4.456 -0.802 0.000) 4.527 2.559 ( 0.451 -5.218 0.000) 5.237 2.725 ( -0.127 4.210 0.000) 4.212 2.803 ( 6.345 -2.421 0.000) 6.791 3.120 ( -3.174 11.282 0.000) 11.720 3.266 ( -0.766 -4.832 0.000) 4.892 3.428 ( 2.771 5.505 0.000) 6.163 3.591 ( 12.426 -6.754 -0.000) 14.143 3.807 ( 7.902 18.919 0.000) 20.503 3.869 ( 7.933 -0.681 -0.000) 7.962 4.201 ( 6.457 6.716 0.000) 9.316 4.374 ( 1.910 2.074 0.000) 2.819 4.612 ( 0.391 -0.397 -0.000) 0.557 5.118 ( 13.043 0.786 -0.000) 13.066 5.221 ( 7.795 7.428 0.000) 10.767 5.512 ( 6.080 12.503 0.000) 13.902 5.767 ( 18.696 2.125 0.000) 18.816 5.936 ( 8.286 12.617 0.000) 15.094 6.347 ( -1.819 1.351 0.000) 2.266 6.407 ( 4.606 11.384 0.000) 12.280 6.803 ( -5.994 10.655 0.000) 12.225 7.109 ( 18.149 -7.972 0.000) 19.823 7.117 ( 12.031 3.729 0.000) 12.595 7.319 ( 6.009 -9.953 -0.000) 11.626 7.323 ( 9.764 -18.084 0.000) 20.551 9.225 ( -4.329 -3.328 0.000) 5.460 10.018 ( -16.215 -13.018 0.000) 20.794 10.793 ( 2.264 8.494 0.000) 8.791 10.887 ( 0.197 4.736 -0.000) 4.740 15.026 ( -13.819 -3.559 0.000) 14.270 15.221 ( -10.205 -5.297 0.000) 11.498 16.117 ( -16.123 -37.396 0.000) 40.724 16.129 ( -14.499 -39.072 0.000) 41.675 19.143 ( 7.580 17.830 0.000) 19.374 19.379 ( 3.089 14.576 0.000) 14.900 ======================= Grid point 398 (72/84) ======================= q-point: ( 0.33 0.17 -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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 5.641 -4.481 0.000) 7.204 1.618 ( 5.201 -0.922 0.000) 5.282 1.764 ( 7.066 -4.346 0.000) 8.295 1.850 ( 7.406 -3.253 0.000) 8.089 2.162 ( 1.043 -1.778 0.000) 2.061 2.229 ( 1.241 3.631 0.000) 3.837 2.462 ( 3.812 -1.604 -0.000) 4.136 2.480 ( 10.252 4.450 0.000) 11.176 2.563 ( 2.462 -5.960 0.000) 6.449 2.745 ( 3.172 5.494 0.000) 6.344 2.934 ( 6.759 -7.464 -0.000) 10.070 3.085 ( -0.809 9.673 0.000) 9.707 3.260 ( -0.537 -1.163 0.000) 1.281 3.431 ( -1.981 4.579 0.000) 4.990 3.819 ( 7.931 -2.307 -0.000) 8.259 3.892 ( 0.763 20.135 0.000) 20.150 4.049 ( 10.462 -7.308 -0.000) 12.761 4.334 ( 6.754 2.732 0.000) 7.285 4.423 ( 3.234 2.739 0.000) 4.238 4.617 ( 0.072 -1.302 -0.000) 1.304 5.361 ( 10.461 -4.314 -0.000) 11.315 5.377 ( 7.635 1.659 0.000) 7.813 5.610 ( 4.192 11.908 0.000) 12.625 6.012 ( -1.077 14.725 0.000) 14.764 6.107 ( 13.980 0.800 0.000) 14.003 6.272 ( -2.225 8.905 0.000) 9.179 6.537 ( 6.396 -13.296 0.000) 14.755 6.697 ( -3.931 -2.113 0.000) 4.463 7.375 ( 12.948 2.128 0.000) 13.121 7.473 ( 16.381 -16.088 0.000) 22.960 7.508 ( 11.667 -0.999 0.000) 11.710 7.547 ( 11.657 -14.450 -0.000) 18.566 9.093 ( -7.287 -10.260 0.000) 12.585 9.655 ( -18.897 -15.527 0.000) 24.458 10.850 ( 2.985 11.121 0.000) 11.515 10.914 ( 1.825 9.309 -0.000) 9.486 14.781 ( -10.111 -2.337 0.000) 10.378 15.000 ( -11.487 -5.274 0.000) 12.640 15.853 ( -10.313 -48.239 0.000) 49.329 15.888 ( -9.880 -49.251 0.000) 50.233 19.237 ( 2.480 18.293 0.000) 18.460 19.387 ( -1.553 16.352 0.000) 16.426 ======================= Grid point 400 (73/84) ======================= q-point: ( 0.42 0.17 -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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 3.174 -7.458 0.000) 8.106 1.632 ( -1.924 -7.552 0.000) 7.793 1.931 ( 8.122 -2.750 0.000) 8.575 1.989 ( 5.882 -3.915 0.000) 7.066 2.170 ( -0.338 0.479 0.000) 0.586 2.222 ( -1.947 3.259 0.000) 3.796 2.523 ( 2.139 -2.461 0.000) 3.261 2.538 ( 0.614 -5.753 0.000) 5.786 2.776 ( 12.510 7.967 0.000) 14.832 2.847 ( 5.970 9.918 0.000) 11.576 3.070 ( -0.754 7.072 -0.000) 7.112 3.073 ( 7.056 -10.209 0.000) 12.410 3.221 ( -3.672 1.608 0.000) 4.008 3.357 ( -5.252 -1.119 0.000) 5.370 3.876 ( -1.151 18.684 -0.000) 18.719 3.888 ( 0.201 8.507 0.000) 8.509 4.271 ( 10.457 -11.954 0.000) 15.882 4.439 ( 2.864 -2.833 0.000) 4.029 4.498 ( 3.943 1.586 0.000) 4.250 4.608 ( -1.162 -1.096 0.000) 1.598 5.507 ( 4.800 -5.244 -0.000) 7.109 5.516 ( 4.844 -6.563 0.000) 8.157 5.699 ( 5.145 14.353 0.000) 15.247 5.934 ( -5.474 12.917 0.000) 14.029 6.265 ( 1.109 11.449 0.000) 11.503 6.292 ( 4.175 5.151 0.000) 6.630 6.643 ( 3.703 -26.119 -0.000) 26.380 6.658 ( 0.158 -17.792 0.000) 17.793 7.599 ( 8.964 -0.287 0.000) 8.969 7.681 ( 6.205 -3.568 0.000) 7.158 7.762 ( 8.906 -9.720 0.000) 13.183 7.763 ( 10.041 -8.153 -0.000) 12.934 8.989 ( -1.903 -15.151 0.000) 15.270 9.299 ( -15.904 -17.070 0.000) 23.331 10.905 ( 2.361 11.169 0.000) 11.415 10.942 ( 0.745 10.563 0.000) 10.589 14.641 ( -3.525 -5.462 0.000) 6.501 14.784 ( -9.513 -7.584 0.000) 12.166 15.704 ( -4.585 -52.774 0.000) 52.972 15.732 ( -5.628 -53.346 0.000) 53.642 19.267 ( 1.047 18.170 0.000) 18.200 19.340 ( -2.684 17.267 0.000) 17.474 ======================= Grid point 402 (74/84) ======================= q-point: (-0.50 0.17 -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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -2.889 -8.398 0.000) 8.881 1.580 ( 2.889 -8.398 0.000) 8.881 2.043 ( -1.909 -5.489 0.000) 5.811 2.043 ( 1.909 -5.489 0.000) 5.811 2.173 ( -1.871 3.973 0.000) 4.391 2.173 ( 1.871 3.973 0.000) 4.391 2.545 ( -0.144 -4.106 -0.000) 4.108 2.545 ( 0.144 -4.106 0.000) 4.108 2.928 ( -0.027 13.462 0.000) 13.462 2.928 ( 0.027 13.462 0.000) 13.462 3.097 ( -5.156 0.114 0.000) 5.157 3.097 ( 5.156 0.114 0.000) 5.157 3.232 ( -6.756 -5.730 0.000) 8.859 3.232 ( 6.756 -5.730 0.000) 8.859 3.873 ( -0.843 14.835 -0.000) 14.859 3.873 ( 0.843 14.835 0.000) 14.859 4.426 ( -4.420 -8.474 0.000) 9.558 4.426 ( 4.420 -8.474 0.000) 9.558 4.568 ( -2.839 -0.161 0.000) 2.843 4.568 ( 2.839 -0.161 0.000) 2.843 5.558 ( -0.375 -7.033 0.000) 7.043 5.558 ( 0.375 -7.033 0.000) 7.043 5.816 ( -6.191 13.309 0.000) 14.679 5.816 ( 6.191 13.309 0.000) 14.679 6.301 ( -1.847 10.042 0.000) 10.210 6.301 ( 1.847 10.042 0.000) 10.210 6.675 ( -0.327 -27.563 0.000) 27.565 6.675 ( 0.327 -27.563 0.000) 27.565 7.718 ( -2.459 -1.365 0.000) 2.812 7.718 ( 2.459 -1.365 0.000) 2.812 7.862 ( -0.341 -7.569 0.000) 7.576 7.862 ( 0.341 -7.569 0.000) 7.576 9.051 ( -8.213 -17.641 0.000) 19.459 9.051 ( 8.213 -17.641 0.000) 19.459 10.939 ( -0.990 10.859 0.000) 10.905 10.939 ( 0.990 10.859 0.000) 10.905 14.645 ( -3.861 -8.128 0.000) 8.999 14.645 ( 3.861 -8.128 0.000) 8.999 15.667 ( -0.766 -54.039 0.000) 54.045 15.667 ( 0.766 -54.039 0.000) 54.045 19.294 ( -1.813 17.795 0.000) 17.887 19.294 ( 1.813 17.795 0.000) 17.887 ======================= Grid point 422 (75/84) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 5.917 5.917 -0.000) 8.368 1.589 ( 0.195 0.195 0.000) 0.275 1.601 ( 8.043 8.043 0.000) 11.375 1.701 ( -0.657 -0.657 0.000) 0.929 2.095 ( -1.331 -1.331 0.000) 1.882 2.253 ( 1.827 1.827 0.000) 2.584 2.391 ( 2.122 2.122 -0.000) 3.001 2.410 ( 9.186 9.186 0.000) 12.991 2.468 ( -3.240 -3.240 0.000) 4.582 2.668 ( -4.433 -4.433 -0.000) 6.269 2.896 ( 6.887 6.887 0.000) 9.740 3.233 ( 0.941 0.941 0.000) 1.331 3.362 ( 0.250 0.250 0.000) 0.354 3.364 ( 5.596 5.596 0.000) 7.914 3.553 ( -0.263 -0.263 0.000) 0.372 3.961 ( 7.427 7.427 0.000) 10.504 4.099 ( 10.212 10.212 0.000) 14.442 4.338 ( 6.105 6.105 0.000) 8.634 4.406 ( 1.535 1.535 0.000) 2.171 4.584 ( -1.910 -1.910 -0.000) 2.701 5.151 ( 2.496 2.496 -0.000) 3.529 5.315 ( 2.678 2.678 0.000) 3.787 5.813 ( 9.119 9.119 0.000) 12.896 5.824 ( 8.955 8.955 0.000) 12.665 6.072 ( 1.631 1.631 0.000) 2.307 6.368 ( -0.647 -0.647 0.000) 0.915 6.682 ( 9.935 9.935 0.000) 14.050 6.852 ( -7.016 -7.016 0.000) 9.922 6.920 ( -0.743 -0.743 -0.000) 1.050 7.161 ( 5.135 5.135 0.000) 7.262 7.251 ( 8.715 8.715 0.000) 12.325 7.335 ( 7.368 7.368 0.000) 10.419 9.070 ( -10.978 -10.978 0.000) 15.525 9.692 ( -18.842 -18.842 0.000) 26.646 10.942 ( 6.141 6.141 0.000) 8.685 10.994 ( 5.392 5.392 -0.000) 7.625 14.936 ( -6.131 -6.131 0.000) 8.671 15.102 ( -6.916 -6.916 0.000) 9.781 15.402 ( -32.194 -32.194 0.000) 45.530 15.412 ( -32.222 -32.222 -0.000) 45.569 19.399 ( 8.203 8.203 0.000) 11.601 19.571 ( 5.132 5.132 0.000) 7.258 ======================= Grid point 424 (76/84) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 1.719 3.147 -0.000) 3.586 1.582 ( -1.090 -1.377 0.000) 1.757 1.742 ( 5.229 -7.199 0.000) 8.898 1.764 ( 7.426 2.632 0.000) 7.878 2.108 ( 2.505 -2.983 0.000) 3.895 2.286 ( 1.028 1.994 0.000) 2.243 2.430 ( -0.292 -3.435 0.000) 3.448 2.435 ( 1.539 -1.383 -0.000) 2.069 2.640 ( 12.986 8.369 0.000) 15.450 2.648 ( 3.683 -7.429 -0.000) 8.292 3.028 ( 6.330 10.266 0.000) 12.061 3.268 ( 1.699 1.645 0.000) 2.365 3.283 ( -2.174 8.911 0.000) 9.172 3.440 ( -5.192 -2.977 0.000) 5.985 3.653 ( 11.405 -8.213 0.000) 14.054 4.111 ( 6.933 8.182 -0.000) 10.724 4.238 ( 4.076 11.271 0.000) 11.985 4.384 ( -1.649 4.734 0.000) 5.012 4.441 ( 2.005 -0.480 0.000) 2.062 4.563 ( -0.262 -3.694 -0.000) 3.703 5.220 ( 4.274 -9.235 -0.000) 10.176 5.351 ( 1.187 -3.260 0.000) 3.469 5.886 ( 3.529 8.555 0.000) 9.254 6.030 ( 5.717 -4.889 0.000) 7.523 6.070 ( -0.952 -16.581 -0.000) 16.608 6.300 ( -5.443 4.007 0.000) 6.759 6.642 ( -4.540 20.695 0.000) 21.187 6.714 ( -5.029 5.664 0.000) 7.575 7.220 ( 19.493 -8.859 0.000) 21.412 7.338 ( 10.156 -4.007 0.000) 10.918 7.466 ( 12.314 4.389 0.000) 13.073 7.531 ( 10.929 2.926 0.000) 11.314 8.833 ( -11.697 -14.871 0.000) 18.920 9.294 ( -20.223 -19.982 0.000) 28.430 11.040 ( 3.789 7.704 0.000) 8.586 11.085 ( 3.428 7.321 -0.000) 8.084 14.669 ( -21.277 -16.076 0.000) 26.668 14.765 ( -25.330 -30.264 0.000) 39.465 14.986 ( -7.947 -32.570 0.000) 33.526 15.035 ( -6.209 -20.419 0.000) 21.342 19.497 ( 2.395 8.214 0.000) 8.557 19.610 ( -0.526 6.330 0.000) 6.352 ======================= Grid point 426 (77/84) ======================= q-point: ( 0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 1.147 0.060 0.000) 1.148 1.541 ( -2.718 -1.584 0.000) 3.146 1.859 ( 5.168 -8.265 0.000) 9.748 1.884 ( 4.250 -2.233 0.000) 4.801 2.175 ( 3.703 -0.693 0.000) 3.767 2.280 ( -1.352 2.388 0.000) 2.744 2.440 ( 0.893 -3.431 0.000) 3.545 2.453 ( 0.464 -4.521 -0.000) 4.545 2.800 ( 10.138 -7.778 -0.000) 12.778 2.900 ( 11.993 5.514 0.000) 13.200 3.145 ( 4.921 11.574 0.000) 12.576 3.232 ( -5.173 4.744 0.000) 7.019 3.274 ( -1.429 3.655 0.000) 3.925 3.317 ( -4.446 0.879 -0.000) 4.532 3.888 ( 11.658 -10.109 0.000) 15.430 4.224 ( 4.289 8.911 -0.000) 9.889 4.242 ( -4.080 15.225 0.000) 15.762 4.338 ( -1.915 -5.821 0.000) 6.128 4.484 ( 2.117 -2.292 0.000) 3.120 4.547 ( -1.304 -4.026 0.000) 4.232 5.305 ( 3.704 -13.449 -0.000) 13.950 5.366 ( 0.277 -8.801 0.000) 8.805 5.955 ( 3.387 -4.325 0.000) 5.493 6.048 ( -1.208 -30.086 0.000) 30.110 6.080 ( 0.621 -8.285 -0.000) 8.308 6.183 ( -5.610 7.977 0.000) 9.752 6.591 ( -0.672 20.981 0.000) 20.992 6.644 ( -2.536 13.687 0.000) 13.920 7.526 ( 8.225 -4.799 0.000) 9.522 7.541 ( 11.229 -6.808 -0.000) 13.132 7.703 ( 9.863 1.311 0.000) 9.950 7.729 ( 7.953 0.781 0.000) 7.992 8.647 ( -5.589 -18.076 0.000) 18.920 8.914 ( -16.963 -20.706 0.000) 26.767 11.100 ( 2.246 8.056 0.000) 8.363 11.129 ( 1.063 7.815 0.000) 7.887 14.294 ( -13.618 -37.333 0.000) 39.740 14.340 ( -15.773 -42.890 0.000) 45.698 14.908 ( -1.636 -19.569 0.000) 19.638 14.946 ( -3.268 -15.565 0.000) 15.904 19.522 ( 0.638 7.792 0.000) 7.818 19.577 ( -2.166 6.900 0.000) 7.232 ======================= Grid point 428 (78/84) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( -2.457 -1.223 0.000) 2.744 1.487 ( 2.457 -1.223 0.000) 2.744 1.921 ( -0.713 -6.554 0.000) 6.593 1.921 ( 0.713 -6.554 0.000) 6.593 2.240 ( -2.641 2.278 0.000) 3.488 2.240 ( 2.641 2.278 0.000) 3.488 2.454 ( -0.376 -4.479 0.000) 4.494 2.454 ( 0.376 -4.479 0.000) 4.494 2.998 ( -7.119 -7.219 0.000) 10.139 2.998 ( 7.119 -7.219 0.000) 10.139 3.158 ( -3.368 8.693 0.000) 9.323 3.158 ( 3.368 8.693 0.000) 9.323 3.265 ( -2.017 7.905 0.000) 8.158 3.265 ( 2.017 7.905 0.000) 8.158 4.104 ( -9.352 -2.053 0.000) 9.574 4.104 ( 9.352 -2.053 -0.000) 9.574 4.291 ( -2.756 4.207 0.000) 5.029 4.291 ( 2.756 4.207 -0.000) 5.029 4.520 ( -1.458 -3.391 0.000) 3.691 4.520 ( 1.458 -3.391 0.000) 3.691 5.357 ( -1.424 -12.410 0.000) 12.491 5.357 ( 1.424 -12.410 0.000) 12.491 6.016 ( -2.352 -27.566 0.000) 27.666 6.016 ( 2.352 -27.566 0.000) 27.666 6.099 ( -2.242 5.379 0.000) 5.828 6.099 ( 2.242 5.379 0.000) 5.828 6.603 ( -1.531 18.314 0.000) 18.378 6.603 ( 1.531 18.314 0.000) 18.378 7.636 ( -1.510 -5.097 0.000) 5.316 7.636 ( 1.510 -5.097 0.000) 5.316 7.812 ( -0.455 0.452 0.000) 0.642 7.812 ( 0.455 0.452 0.000) 0.642 8.659 ( -7.316 -20.542 0.000) 21.806 8.659 ( 7.316 -20.542 0.000) 21.806 11.131 ( -0.814 7.964 0.000) 8.005 11.131 ( 0.814 7.964 0.000) 8.005 14.166 ( -1.213 -44.677 0.000) 44.694 14.166 ( 1.213 -44.677 0.000) 44.694 14.903 ( -1.001 -15.995 0.000) 16.026 14.903 ( 1.001 -15.995 0.000) 16.026 19.540 ( -1.379 7.306 0.000) 7.435 19.540 ( 1.379 7.306 0.000) 7.435 ======================= Grid point 450 (79/84) ======================= q-point: ( 0.33 0.33 -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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 2.850 2.850 -0.000) 4.030 1.570 ( -0.487 -0.487 0.000) 0.689 1.614 ( -2.503 -2.503 0.000) 3.540 1.817 ( 2.011 2.011 0.000) 2.843 2.080 ( 0.886 0.886 0.000) 1.253 2.313 ( 0.751 0.751 0.000) 1.062 2.389 ( -2.712 -2.712 0.000) 3.835 2.398 ( -0.252 -0.252 -0.000) 0.356 2.597 ( 2.349 2.349 -0.000) 3.322 2.832 ( 10.149 10.149 0.000) 14.352 3.225 ( 8.987 8.987 0.000) 12.709 3.316 ( 2.761 2.761 0.000) 3.904 3.339 ( -6.117 -6.117 -0.000) 8.651 3.393 ( 1.420 1.420 0.000) 2.008 3.606 ( 3.643 3.643 0.000) 5.152 4.279 ( 7.999 7.999 0.000) 11.312 4.291 ( -2.654 -2.654 0.000) 3.753 4.421 ( -1.067 -1.067 0.000) 1.509 4.473 ( -2.932 -2.932 -0.000) 4.146 4.544 ( 4.286 4.286 0.000) 6.062 5.049 ( -5.650 -5.650 -0.000) 7.990 5.268 ( -4.769 -4.769 0.000) 6.745 5.725 ( -15.469 -15.469 0.000) 21.876 5.738 ( -12.220 -12.220 -0.000) 17.282 6.130 ( 5.695 5.695 0.000) 8.054 6.331 ( -1.085 -1.085 0.000) 1.535 6.871 ( 7.145 7.145 0.000) 10.104 7.040 ( 7.766 7.766 0.000) 10.982 7.133 ( 8.499 8.499 0.000) 12.019 7.342 ( 4.439 4.439 0.000) 6.277 7.588 ( 7.600 7.600 -0.000) 10.748 7.627 ( 6.497 6.497 0.000) 9.188 8.536 ( -14.013 -14.013 0.000) 19.817 8.883 ( -20.493 -20.493 0.000) 28.981 11.160 ( 4.455 4.455 0.000) 6.300 11.198 ( 4.037 4.037 -0.000) 5.709 13.998 ( -36.218 -36.218 0.000) 51.220 14.005 ( -36.315 -36.315 0.000) 51.357 14.772 ( -2.465 -2.465 0.000) 3.486 14.867 ( -4.652 -4.652 0.000) 6.579 19.591 ( 1.964 1.964 0.000) 2.777 19.666 ( 0.078 0.078 0.000) 0.110 ======================= Grid point 452 (80/84) ======================= q-point: ( 0.42 0.33 -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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( -1.033 3.815 -0.000) 3.952 1.546 ( -1.896 1.238 0.000) 2.265 1.693 ( 5.917 -7.527 0.000) 9.575 1.832 ( -0.592 -3.159 0.000) 3.214 2.144 ( 4.909 -1.755 0.000) 5.214 2.310 ( -1.421 0.407 0.000) 1.479 2.359 ( 0.092 -4.075 0.000) 4.076 2.399 ( -0.137 -1.241 0.000) 1.249 2.705 ( 7.641 -1.795 -0.000) 7.850 2.977 ( 1.167 0.374 0.000) 1.225 3.243 ( -0.536 2.599 0.000) 2.654 3.346 ( 0.730 5.963 0.000) 6.007 3.383 ( 5.296 8.948 0.000) 10.398 3.420 ( 1.957 4.388 0.000) 4.805 3.724 ( 7.308 -4.312 0.000) 8.485 4.152 ( -10.983 -10.740 0.000) 15.361 4.378 ( 0.483 1.914 0.000) 1.974 4.417 ( -2.270 -2.126 0.000) 3.111 4.457 ( 6.019 3.023 -0.000) 6.735 4.569 ( -0.026 8.494 0.000) 8.494 5.030 ( 2.027 -12.405 -0.000) 12.569 5.167 ( -5.141 -10.372 0.000) 11.576 5.481 ( -8.353 -25.001 0.000) 26.359 5.522 ( -8.725 -21.986 -0.000) 23.654 6.200 ( 1.976 5.428 0.000) 5.777 6.283 ( -2.943 2.474 0.000) 3.845 6.957 ( 2.161 14.510 0.000) 14.670 7.016 ( -1.928 19.006 0.000) 19.104 7.430 ( 11.963 -4.270 0.000) 12.702 7.469 ( 6.557 -0.533 0.000) 6.579 7.752 ( 7.643 3.541 -0.000) 8.424 7.765 ( 6.294 2.976 0.000) 6.962 8.308 ( -7.792 -14.980 0.000) 16.886 8.506 ( -16.382 -19.307 0.000) 25.321 11.226 ( 2.284 4.676 0.000) 5.204 11.250 ( 1.276 4.328 0.000) 4.512 13.411 ( -21.078 -43.116 0.000) 47.992 13.417 ( -21.250 -43.522 0.000) 48.433 14.747 ( -0.379 -3.059 0.000) 3.083 14.794 ( -2.798 -4.094 0.000) 4.959 19.605 ( 0.061 1.339 0.000) 1.341 19.643 ( -1.811 0.417 0.000) 1.859 ======================= Grid point 454 (81/84) ======================= q-point: (-0.50 0.33 -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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -1.647 2.360 0.000) 2.878 1.506 ( 1.647 2.360 -0.000) 2.878 1.791 ( -3.579 -6.234 0.000) 7.188 1.791 ( 3.579 -6.234 0.000) 7.188 2.247 ( -4.675 -1.668 0.000) 4.964 2.247 ( 4.675 -1.668 0.000) 4.964 2.382 ( -1.440 -2.666 0.000) 3.030 2.382 ( 1.440 -2.666 0.000) 3.030 2.874 ( -8.415 -5.095 0.000) 9.837 2.874 ( 8.415 -5.095 0.000) 9.837 3.308 ( -3.972 7.243 0.000) 8.261 3.308 ( 3.972 7.243 0.000) 8.261 3.446 ( -0.468 8.573 0.000) 8.586 3.446 ( 0.468 8.573 0.000) 8.586 3.910 ( -11.546 -10.772 0.000) 15.791 3.910 ( 11.546 -10.772 0.000) 15.791 4.385 ( -0.845 -2.054 0.000) 2.221 4.385 ( 0.845 -2.054 0.000) 2.221 4.555 ( -2.553 8.619 0.000) 8.989 4.555 ( 2.553 8.619 -0.000) 8.989 5.079 ( -3.186 -14.832 0.000) 15.170 5.079 ( 3.186 -14.832 0.000) 15.170 5.413 ( -1.538 -26.624 0.000) 26.668 5.413 ( 1.538 -26.624 0.000) 26.668 6.234 ( -1.880 4.459 0.000) 4.839 6.234 ( 1.880 4.459 0.000) 4.839 6.986 ( -1.195 17.392 0.000) 17.433 6.986 ( 1.195 17.392 0.000) 17.433 7.550 ( -0.120 -3.344 0.000) 3.346 7.550 ( 0.120 -3.344 0.000) 3.346 7.837 ( -0.032 2.051 0.000) 2.051 7.837 ( 0.032 2.051 0.000) 2.051 8.274 ( -5.400 -16.884 0.000) 17.727 8.274 ( 5.400 -16.884 0.000) 17.727 11.255 ( -0.658 4.556 0.000) 4.603 11.255 ( 0.658 4.556 0.000) 4.603 13.197 ( -0.204 -46.097 0.000) 46.097 13.197 ( 0.204 -46.097 0.000) 46.097 14.754 ( -1.179 -3.463 0.000) 3.658 14.754 ( 1.179 -3.463 0.000) 3.658 19.613 ( -0.931 0.784 0.000) 1.217 19.613 ( 0.931 0.784 0.000) 1.217 ======================= Grid point 478 (82/84) ======================= q-point: ( 0.42 0.42 -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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( -0.143 -0.143 0.000) 0.203 1.563 ( 0.075 0.075 -0.000) 0.106 1.607 ( 1.763 1.763 0.000) 2.494 1.761 ( -3.744 -3.744 -0.000) 5.295 2.136 ( 1.387 1.387 0.000) 1.962 2.278 ( -3.387 -3.387 0.000) 4.789 2.322 ( -0.045 -0.045 0.000) 0.063 2.372 ( -1.564 -1.564 0.000) 2.212 2.716 ( 2.522 2.522 0.000) 3.566 2.907 ( -5.675 -5.675 0.000) 8.025 3.375 ( 8.142 8.142 -0.000) 11.515 3.426 ( 2.441 2.441 0.000) 3.452 3.466 ( 1.933 1.933 0.000) 2.734 3.553 ( 6.595 6.595 0.000) 9.326 3.709 ( 1.226 1.226 0.000) 1.734 3.913 ( -12.145 -12.145 0.000) 17.176 4.352 ( -1.485 -1.485 0.000) 2.100 4.366 ( -1.887 -1.887 0.000) 2.668 4.565 ( 5.863 5.863 -0.000) 8.291 4.685 ( 2.674 2.674 0.000) 3.781 4.878 ( -2.958 -2.958 -0.000) 4.184 4.981 ( -8.382 -8.382 0.000) 11.853 5.073 ( -14.868 -14.868 0.000) 21.027 5.154 ( -14.161 -14.161 -0.000) 20.027 6.268 ( 1.879 1.879 0.000) 2.657 6.302 ( -0.134 -0.134 -0.000) 0.190 7.153 ( 5.392 5.392 0.000) 7.626 7.250 ( 2.152 2.152 0.000) 3.044 7.417 ( 4.913 4.913 0.000) 6.948 7.499 ( 2.413 2.413 0.000) 3.413 7.842 ( 4.885 4.885 -0.000) 6.909 7.843 ( 4.179 4.179 0.000) 5.910 8.078 ( -7.504 -7.504 0.000) 10.612 8.175 ( -13.017 -13.017 0.000) 18.409 11.293 ( 2.199 2.199 0.000) 3.111 11.307 ( 1.571 1.571 0.000) 2.222 12.706 ( -25.524 -25.524 0.000) 36.096 12.709 ( -25.638 -25.638 0.000) 36.258 14.712 ( -0.790 -0.790 0.000) 1.117 14.736 ( -2.011 -2.011 0.000) 2.844 19.606 ( -0.575 -0.575 0.000) 0.813 19.625 ( -1.510 -1.510 0.000) 2.135 ======================= Grid point 480 (83/84) ======================= q-point: (-0.50 0.42 -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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( -0.521 1.734 0.000) 1.811 1.553 ( 0.521 1.734 -0.000) 1.811 1.684 ( -4.049 -3.977 0.000) 5.675 1.684 ( 4.049 -3.977 -0.000) 5.675 2.197 ( -4.216 -2.595 0.000) 4.951 2.197 ( 4.216 -2.595 0.000) 4.951 2.339 ( -1.565 -1.715 0.000) 2.321 2.339 ( 1.565 -1.715 0.000) 2.321 2.795 ( -5.116 -2.789 0.000) 5.827 2.795 ( 5.116 -2.789 0.000) 5.827 3.444 ( -0.412 5.812 0.000) 5.826 3.444 ( 0.412 5.812 0.000) 5.826 3.582 ( -5.649 4.530 0.000) 7.241 3.582 ( 5.649 4.530 0.000) 7.241 3.739 ( -3.169 -5.724 0.000) 6.543 3.739 ( 3.169 -5.724 0.000) 6.543 4.342 ( -0.471 -0.926 0.000) 1.039 4.342 ( 0.471 -0.926 0.000) 1.039 4.703 ( -6.590 4.627 0.000) 8.052 4.703 ( 6.590 4.627 0.000) 8.052 4.813 ( -5.308 -9.432 0.000) 10.823 4.813 ( 5.308 -9.432 0.000) 10.823 4.988 ( -3.399 -16.095 0.000) 16.449 4.988 ( 3.399 -16.094 0.000) 16.449 6.292 ( -0.769 1.652 0.000) 1.823 6.292 ( 0.769 1.652 0.000) 1.823 7.223 ( -2.529 5.666 0.000) 6.204 7.223 ( 2.529 5.666 0.000) 6.204 7.510 ( -2.168 -0.432 0.000) 2.211 7.510 ( 2.168 -0.433 0.000) 2.211 7.897 ( -0.454 3.520 0.000) 3.549 7.897 ( 0.454 3.520 0.000) 3.549 8.019 ( -1.943 -8.223 0.000) 8.449 8.019 ( 1.943 -8.223 0.000) 8.449 11.318 ( -0.385 1.923 0.000) 1.962 11.318 ( 0.385 1.923 0.000) 1.962 12.444 ( -0.078 -27.271 0.000) 27.271 12.444 ( 0.078 -27.271 0.000) 27.271 14.710 ( -0.581 -1.308 0.000) 1.431 14.710 ( 0.581 -1.308 0.000) 1.431 19.602 ( -0.468 -1.122 0.000) 1.215 19.602 ( 0.468 -1.122 0.000) 1.215 ======================= Grid point 518 (84/84) ======================= 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 0.00e+00 0.00e+00 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 0.000 0.000 -0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 -0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 2.167 ( 0.000 0.000 0.000) 0.000 2.167 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.609 ( -0.000 -0.000 0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.760 ( -0.000 -0.000 -0.000) 0.000 4.760 ( 0.000 0.000 0.000) 0.000 4.804 ( -0.000 -0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 6.307 ( 0.000 0.000 0.000) 0.000 6.307 ( 0.000 0.000 0.000) 0.000 7.262 ( 0.000 0.000 -0.000) 0.000 7.262 ( 0.000 0.000 0.000) 0.000 7.513 ( 0.000 0.000 0.000) 0.000 7.513 ( 0.000 0.000 0.000) 0.000 7.934 ( 0.000 0.000 -0.000) 0.000 7.934 ( 0.000 0.000 0.000) 0.000 7.947 ( 0.000 0.000 0.000) 0.000 7.947 ( 0.000 0.000 0.000) 0.000 11.337 ( 0.000 0.000 -0.000) 0.000 11.337 ( 0.000 0.000 0.000) 0.000 12.164 ( 0.000 0.000 0.000) 0.000 12.164 ( 0.000 0.000 0.000) 0.000 14.697 ( 0.000 0.000 0.000) 0.000 14.697 ( 0.000 0.000 0.000) 0.000 19.588 ( 0.000 0.000 0.000) 0.000 19.588 ( 0.000 0.000 0.000) 0.000 =================== 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 3/24192 10.0 220.137 220.137 432.279 0.000 0.000 0.000 3/24192 20.0 29.788 29.788 31.665 0.000 0.000 0.000 3/24192 30.0 12.426 12.426 10.408 0.000 0.000 0.000 3/24192 40.0 7.584 7.584 5.632 0.000 0.000 0.000 3/24192 50.0 5.519 5.519 3.777 0.000 0.000 0.000 3/24192 60.0 4.424 4.424 2.833 0.000 0.000 0.000 3/24192 70.0 3.759 3.759 2.271 0.000 0.000 0.000 3/24192 80.0 3.313 3.313 1.900 0.000 0.000 0.000 3/24192 90.0 2.993 2.993 1.638 0.000 0.000 0.000 3/24192 100.0 2.750 2.750 1.441 0.000 0.000 0.000 3/24192 110.0 2.559 2.559 1.289 0.000 0.000 0.000 3/24192 120.0 2.403 2.403 1.168 0.000 0.000 0.000 3/24192 130.0 2.274 2.274 1.068 0.000 0.000 0.000 3/24192 140.0 2.163 2.163 0.984 0.000 0.000 0.000 3/24192 150.0 2.066 2.066 0.913 0.000 0.000 0.000 3/24192 160.0 1.981 1.981 0.852 0.000 0.000 0.000 3/24192 170.0 1.904 1.904 0.799 0.000 0.000 0.000 3/24192 180.0 1.834 1.834 0.753 0.000 0.000 0.000 3/24192 190.0 1.770 1.770 0.711 0.000 0.000 0.000 3/24192 200.0 1.711 1.711 0.674 0.000 0.000 0.000 3/24192 210.0 1.656 1.656 0.641 0.000 0.000 0.000 3/24192 220.0 1.604 1.604 0.611 0.000 0.000 0.000 3/24192 230.0 1.556 1.556 0.584 0.000 0.000 0.000 3/24192 240.0 1.510 1.510 0.559 0.000 0.000 0.000 3/24192 250.0 1.467 1.467 0.536 0.000 0.000 0.000 3/24192 260.0 1.426 1.426 0.515 0.000 0.000 0.000 3/24192 270.0 1.387 1.387 0.496 0.000 0.000 0.000 3/24192 280.0 1.350 1.350 0.478 0.000 0.000 0.000 3/24192 290.0 1.315 1.315 0.461 0.000 0.000 0.000 3/24192 300.0 1.282 1.282 0.445 0.000 0.000 0.000 3/24192 310.0 1.250 1.250 0.431 0.000 0.000 0.000 3/24192 320.0 1.219 1.219 0.417 0.000 0.000 0.000 3/24192 330.0 1.190 1.190 0.404 0.000 0.000 0.000 3/24192 340.0 1.162 1.162 0.392 0.000 0.000 0.000 3/24192 350.0 1.135 1.135 0.381 0.000 0.000 0.000 3/24192 360.0 1.109 1.109 0.370 0.000 0.000 0.000 3/24192 370.0 1.085 1.085 0.360 0.000 0.000 0.000 3/24192 380.0 1.061 1.061 0.351 0.000 0.000 0.000 3/24192 390.0 1.038 1.038 0.342 0.000 0.000 0.000 3/24192 400.0 1.017 1.017 0.333 0.000 0.000 0.000 3/24192 410.0 0.996 0.996 0.325 0.000 0.000 0.000 3/24192 420.0 0.975 0.975 0.317 0.000 0.000 0.000 3/24192 430.0 0.956 0.956 0.310 0.000 0.000 0.000 3/24192 440.0 0.937 0.937 0.303 0.000 0.000 0.000 3/24192 450.0 0.919 0.919 0.296 0.000 0.000 0.000 3/24192 460.0 0.902 0.902 0.289 0.000 0.000 0.000 3/24192 470.0 0.885 0.885 0.283 0.000 0.000 0.000 3/24192 480.0 0.869 0.869 0.277 0.000 0.000 0.000 3/24192 490.0 0.853 0.853 0.272 0.000 0.000 0.000 3/24192 500.0 0.838 0.838 0.266 0.000 0.000 0.000 3/24192 510.0 0.823 0.823 0.261 0.000 0.000 0.000 3/24192 520.0 0.809 0.809 0.256 0.000 0.000 0.000 3/24192 530.0 0.795 0.795 0.251 0.000 0.000 0.000 3/24192 540.0 0.782 0.782 0.246 0.000 0.000 0.000 3/24192 550.0 0.769 0.769 0.242 0.000 0.000 0.000 3/24192 560.0 0.756 0.756 0.237 0.000 0.000 0.000 3/24192 570.0 0.744 0.744 0.233 0.000 0.000 0.000 3/24192 580.0 0.733 0.733 0.229 0.000 0.000 0.000 3/24192 590.0 0.721 0.721 0.225 0.000 0.000 0.000 3/24192 600.0 0.710 0.710 0.222 0.000 0.000 0.000 3/24192 610.0 0.699 0.699 0.218 0.000 0.000 0.000 3/24192 620.0 0.689 0.689 0.214 0.000 0.000 0.000 3/24192 630.0 0.679 0.679 0.211 0.000 0.000 0.000 3/24192 640.0 0.669 0.669 0.208 0.000 0.000 0.000 3/24192 650.0 0.660 0.660 0.205 0.000 0.000 0.000 3/24192 660.0 0.650 0.650 0.201 0.000 0.000 0.000 3/24192 670.0 0.641 0.641 0.198 0.000 0.000 0.000 3/24192 680.0 0.632 0.632 0.195 0.000 0.000 0.000 3/24192 690.0 0.624 0.624 0.193 0.000 0.000 0.000 3/24192 700.0 0.615 0.615 0.190 0.000 0.000 0.000 3/24192 710.0 0.607 0.607 0.187 0.000 0.000 0.000 3/24192 720.0 0.599 0.599 0.185 0.000 0.000 0.000 3/24192 730.0 0.592 0.592 0.182 0.000 0.000 0.000 3/24192 740.0 0.584 0.584 0.180 0.000 0.000 0.000 3/24192 750.0 0.577 0.577 0.177 0.000 0.000 0.000 3/24192 760.0 0.569 0.569 0.175 0.000 0.000 0.000 3/24192 770.0 0.562 0.562 0.173 0.000 0.000 0.000 3/24192 780.0 0.556 0.556 0.170 0.000 0.000 0.000 3/24192 790.0 0.549 0.549 0.168 0.000 0.000 0.000 3/24192 800.0 0.542 0.542 0.166 0.000 0.000 0.000 3/24192 810.0 0.536 0.536 0.164 0.000 0.000 0.000 3/24192 820.0 0.530 0.530 0.162 0.000 0.000 0.000 3/24192 830.0 0.524 0.524 0.160 0.000 0.000 0.000 3/24192 840.0 0.518 0.518 0.158 0.000 0.000 0.000 3/24192 850.0 0.512 0.512 0.156 0.000 0.000 0.000 3/24192 860.0 0.506 0.506 0.155 0.000 0.000 0.000 3/24192 870.0 0.501 0.501 0.153 0.000 0.000 0.000 3/24192 880.0 0.495 0.495 0.151 0.000 0.000 0.000 3/24192 890.0 0.490 0.490 0.149 0.000 0.000 0.000 3/24192 900.0 0.485 0.485 0.148 0.000 0.000 0.000 3/24192 910.0 0.479 0.479 0.146 0.000 0.000 0.000 3/24192 920.0 0.474 0.474 0.144 0.000 0.000 0.000 3/24192 930.0 0.469 0.469 0.143 0.000 0.000 0.000 3/24192 940.0 0.465 0.465 0.141 0.000 0.000 0.000 3/24192 950.0 0.460 0.460 0.140 0.000 0.000 0.000 3/24192 960.0 0.455 0.455 0.138 0.000 0.000 0.000 3/24192 970.0 0.451 0.451 0.137 0.000 0.000 0.000 3/24192 980.0 0.446 0.446 0.136 0.000 0.000 0.000 3/24192 990.0 0.442 0.442 0.134 0.000 0.000 0.000 3/24192 1000.0 0.438 0.438 0.133 0.000 0.000 0.000 3/24192 Thermal conductivity related properties were written into "kappa-m12124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:50:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|