----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:08:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.089211960000000 3.089211960000000 5.400282845000000 b 3.089211960000000 -3.089211960000000 5.400282845000000 c 3.089211960000000 3.089211960000000 -5.400282845000000 Atomic positions (fractional): *1 F 0.53231697729260 0.71105971740499 0.50000000000000 18.998 2 F 0.78894028259501 0.96768302270740 0.50000000000000 18.998 3 F 0.46768302270740 0.28894028259501 0.50000000000000 18.998 4 F 0.96768302270740 0.46768302270740 0.17874274011239 18.998 5 F 0.21105971740499 0.03231697729260 0.50000000000000 18.998 6 F 0.71105971740499 0.21105971740499 0.17874274011239 18.998 7 F 0.03231697729260 0.53231697729260 0.82125725988761 18.998 8 F 0.28894028259501 0.78894028259501 0.82125725988761 18.998 *9 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 10 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 *11 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 12 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.178423920000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.178423920000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.800565690000001 Atomic positions (fractional): *1 F 0.33937137005619 0.16062862994381 0.37168834734879 18.998 > 1 2 F 0.83937137005619 0.66062862994381 0.12831165265121 18.998 > 2 3 F 0.16062862994381 0.33937137005619 0.12831165265121 18.998 > 3 4 F 0.33937137005619 0.83937137005619 0.12831165265121 18.998 > 4 5 F 0.66062862994381 0.83937137005619 0.37168834734879 18.998 > 5 6 F 0.83937137005619 0.33937137005619 0.37168834734879 18.998 > 6 7 F 0.16062862994381 0.66062862994381 0.37168834734879 18.998 > 7 8 F 0.66062862994381 0.16062862994381 0.12831165265121 18.998 > 8 9 F 0.83937137005619 0.66062862994381 0.87168834734879 18.998 > 1 10 F 0.33937137005619 0.16062862994381 0.62831165265121 18.998 > 2 11 F 0.66062862994381 0.83937137005619 0.62831165265121 18.998 > 3 12 F 0.83937137005619 0.33937137005619 0.62831165265121 18.998 > 4 13 F 0.16062862994381 0.33937137005619 0.87168834734879 18.998 > 5 14 F 0.33937137005619 0.83937137005619 0.87168834734879 18.998 > 6 15 F 0.66062862994381 0.16062862994381 0.87168834734879 18.998 > 7 16 F 0.16062862994381 0.66062862994381 0.62831165265121 18.998 > 8 *17 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 9 18 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 10 19 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 9 20 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 10 *21 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 11 22 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 12 23 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 11 24 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.356847840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.356847840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.800565690000001 Atomic positions (fractional): *1 F 0.16968568502810 0.08031431497190 0.37168834734879 18.998 > 1 2 F 0.66968568502810 0.08031431497190 0.37168834734879 18.998 > 1 3 F 0.16968568502810 0.58031431497190 0.37168834734879 18.998 > 1 4 F 0.66968568502810 0.58031431497190 0.37168834734879 18.998 > 1 5 F 0.41968568502810 0.33031431497190 0.12831165265121 18.998 > 2 6 F 0.91968568502810 0.33031431497190 0.12831165265121 18.998 > 2 7 F 0.41968568502810 0.83031431497190 0.12831165265121 18.998 > 2 8 F 0.91968568502810 0.83031431497190 0.12831165265121 18.998 > 2 9 F 0.08031431497190 0.16968568502810 0.12831165265121 18.998 > 3 10 F 0.58031431497190 0.16968568502810 0.12831165265121 18.998 > 3 11 F 0.08031431497190 0.66968568502810 0.12831165265121 18.998 > 3 12 F 0.58031431497190 0.66968568502810 0.12831165265121 18.998 > 3 13 F 0.16968568502810 0.41968568502810 0.12831165265121 18.998 > 4 14 F 0.66968568502810 0.41968568502810 0.12831165265121 18.998 > 4 15 F 0.16968568502810 0.91968568502810 0.12831165265121 18.998 > 4 16 F 0.66968568502810 0.91968568502810 0.12831165265121 18.998 > 4 17 F 0.33031431497190 0.41968568502810 0.37168834734879 18.998 > 5 18 F 0.83031431497190 0.41968568502810 0.37168834734879 18.998 > 5 19 F 0.33031431497190 0.91968568502810 0.37168834734879 18.998 > 5 20 F 0.83031431497190 0.91968568502810 0.37168834734879 18.998 > 5 21 F 0.41968568502810 0.16968568502810 0.37168834734879 18.998 > 6 22 F 0.91968568502810 0.16968568502810 0.37168834734879 18.998 > 6 23 F 0.41968568502810 0.66968568502810 0.37168834734879 18.998 > 6 24 F 0.91968568502810 0.66968568502810 0.37168834734879 18.998 > 6 25 F 0.08031431497190 0.33031431497190 0.37168834734879 18.998 > 7 26 F 0.58031431497190 0.33031431497190 0.37168834734879 18.998 > 7 27 F 0.08031431497190 0.83031431497190 0.37168834734879 18.998 > 7 28 F 0.58031431497190 0.83031431497190 0.37168834734879 18.998 > 7 29 F 0.33031431497190 0.08031431497190 0.12831165265121 18.998 > 8 30 F 0.83031431497190 0.08031431497190 0.12831165265121 18.998 > 8 31 F 0.33031431497190 0.58031431497190 0.12831165265121 18.998 > 8 32 F 0.83031431497190 0.58031431497190 0.12831165265121 18.998 > 8 33 F 0.41968568502810 0.33031431497190 0.87168834734879 18.998 > 1 34 F 0.91968568502810 0.33031431497190 0.87168834734879 18.998 > 1 35 F 0.41968568502810 0.83031431497190 0.87168834734879 18.998 > 1 36 F 0.91968568502810 0.83031431497190 0.87168834734879 18.998 > 1 37 F 0.16968568502810 0.08031431497190 0.62831165265121 18.998 > 2 38 F 0.66968568502810 0.08031431497190 0.62831165265121 18.998 > 2 39 F 0.16968568502810 0.58031431497190 0.62831165265121 18.998 > 2 40 F 0.66968568502810 0.58031431497190 0.62831165265121 18.998 > 2 41 F 0.33031431497190 0.41968568502810 0.62831165265121 18.998 > 3 42 F 0.83031431497190 0.41968568502810 0.62831165265121 18.998 > 3 43 F 0.33031431497190 0.91968568502810 0.62831165265121 18.998 > 3 44 F 0.83031431497190 0.91968568502810 0.62831165265121 18.998 > 3 45 F 0.41968568502810 0.16968568502810 0.62831165265121 18.998 > 4 46 F 0.91968568502810 0.16968568502810 0.62831165265121 18.998 > 4 47 F 0.41968568502810 0.66968568502810 0.62831165265121 18.998 > 4 48 F 0.91968568502810 0.66968568502810 0.62831165265121 18.998 > 4 49 F 0.08031431497190 0.16968568502810 0.87168834734879 18.998 > 5 50 F 0.58031431497190 0.16968568502810 0.87168834734879 18.998 > 5 51 F 0.08031431497190 0.66968568502810 0.87168834734879 18.998 > 5 52 F 0.58031431497190 0.66968568502810 0.87168834734879 18.998 > 5 53 F 0.16968568502810 0.41968568502810 0.87168834734879 18.998 > 6 54 F 0.66968568502810 0.41968568502810 0.87168834734879 18.998 > 6 55 F 0.16968568502810 0.91968568502810 0.87168834734879 18.998 > 6 56 F 0.66968568502810 0.91968568502810 0.87168834734879 18.998 > 6 57 F 0.33031431497190 0.08031431497190 0.87168834734879 18.998 > 7 58 F 0.83031431497190 0.08031431497190 0.87168834734879 18.998 > 7 59 F 0.33031431497190 0.58031431497190 0.87168834734879 18.998 > 7 60 F 0.83031431497190 0.58031431497190 0.87168834734879 18.998 > 7 61 F 0.08031431497190 0.33031431497190 0.62831165265121 18.998 > 8 62 F 0.58031431497190 0.33031431497190 0.62831165265121 18.998 > 8 63 F 0.08031431497190 0.83031431497190 0.62831165265121 18.998 > 8 64 F 0.58031431497190 0.83031431497190 0.62831165265121 18.998 > 8 *65 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 9 66 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 9 67 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 9 68 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 9 69 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 10 70 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 10 71 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 10 72 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 10 73 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 9 74 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 9 75 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 9 76 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 9 77 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 10 78 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 10 79 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 10 80 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 10 *81 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 11 82 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 11 83 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 11 84 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 11 85 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 12 86 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 12 87 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 12 88 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 12 89 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 11 90 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 11 91 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 11 92 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 11 93 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 12 94 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 12 95 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 12 96 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7572747 0.0000000 0.0000000 0.0000000 2.7572747 0.0000000 0.0000000 0.0000000 2.8830508 -------------------------- Born effective charges -------------------------- 1 F -1.0388857 0.1376959 -0.4653492 0.1376959 -1.0388857 0.4653492 -0.4597046 0.4597046 -1.2317758 2 F -1.0388857 0.1376959 0.4653492 0.1376959 -1.0388857 -0.4653492 0.4597046 -0.4597046 -1.2317758 3 F -1.0388857 0.1376959 -0.4653492 0.1376959 -1.0388857 0.4653492 -0.4597046 0.4597046 -1.2317758 4 F -1.0388857 -0.1376959 0.4653492 -0.1376959 -1.0388857 0.4653492 0.4597046 0.4597046 -1.2317758 5 F -1.0388857 0.1376959 0.4653492 0.1376959 -1.0388857 -0.4653492 0.4597046 -0.4597046 -1.2317758 6 F -1.0388857 -0.1376959 -0.4653492 -0.1376959 -1.0388857 -0.4653492 -0.4597046 -0.4597046 -1.2317758 7 F -1.0388857 -0.1376959 0.4653492 -0.1376959 -1.0388857 0.4653492 0.4597046 0.4597046 -1.2317758 8 F -1.0388857 -0.1376959 -0.4653492 -0.1376959 -1.0388857 -0.4653492 -0.4597046 -0.4597046 -1.2317758 9 Pd 1.2855010 0.9893065 0.0000000 0.9893065 1.2855010 0.0000000 0.0000000 0.0000000 2.2355561 10 Pd 1.2855010 -0.9893065 0.0000000 -0.9893065 1.2855010 0.0000000 0.0000000 0.0000000 2.2355561 11 Ba 2.8700418 0.0000000 0.0000000 0.0000000 2.8700418 0.0000000 0.0000000 0.0000000 2.6915470 12 Ba 2.8700418 0.0000000 0.0000000 0.0000000 2.8700418 0.0000000 0.0000000 0.0000000 2.6915470 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 405 Number of blocks in projector: 405 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: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 109 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (405, 395), data: False |-- (73, 70), data: True |-- (85, 83), data: True |-- (109, 106), data: True |-- (138, 136), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.277 Solver_block: 160 / 160 - Time: 0.192 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.476 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 405 Number of blocks in projector: 405 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: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 109 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (405, 395), data: False |-- (73, 70), data: True |-- (85, 83), data: True |-- (109, 106), data: True |-- (138, 136), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:08:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:08:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.089211960000000 3.089211960000000 5.400282845000000 b 3.089211960000000 -3.089211960000000 5.400282845000000 c 3.089211960000000 3.089211960000000 -5.400282845000000 Atomic positions (fractional): 1 F 0.53231697729260 0.71105971740499 0.50000000000000 18.998 2 F 0.78894028259501 0.96768302270740 0.50000000000000 18.998 3 F 0.46768302270740 0.28894028259501 0.50000000000000 18.998 4 F 0.96768302270740 0.46768302270740 0.17874274011239 18.998 5 F 0.21105971740499 0.03231697729260 0.50000000000000 18.998 6 F 0.71105971740499 0.21105971740499 0.17874274011239 18.998 7 F 0.03231697729260 0.53231697729260 0.82125725988761 18.998 8 F 0.28894028259501 0.78894028259501 0.82125725988761 18.998 9 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 10 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 11 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 12 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.356847840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.356847840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.800565690000001 Atomic positions (fractional): 1 F 0.16968568502810 0.08031431497190 0.37168834734879 18.998 > 1 2 F 0.66968568502810 0.08031431497190 0.37168834734879 18.998 > 1 3 F 0.16968568502810 0.58031431497190 0.37168834734879 18.998 > 1 4 F 0.66968568502810 0.58031431497190 0.37168834734879 18.998 > 1 5 F 0.41968568502810 0.33031431497190 0.12831165265121 18.998 > 5 6 F 0.91968568502810 0.33031431497190 0.12831165265121 18.998 > 5 7 F 0.41968568502810 0.83031431497190 0.12831165265121 18.998 > 5 8 F 0.91968568502810 0.83031431497190 0.12831165265121 18.998 > 5 9 F 0.08031431497190 0.16968568502810 0.12831165265121 18.998 > 9 10 F 0.58031431497190 0.16968568502810 0.12831165265121 18.998 > 9 11 F 0.08031431497190 0.66968568502810 0.12831165265121 18.998 > 9 12 F 0.58031431497190 0.66968568502810 0.12831165265121 18.998 > 9 13 F 0.16968568502810 0.41968568502810 0.12831165265121 18.998 > 13 14 F 0.66968568502810 0.41968568502810 0.12831165265121 18.998 > 13 15 F 0.16968568502810 0.91968568502810 0.12831165265121 18.998 > 13 16 F 0.66968568502810 0.91968568502810 0.12831165265121 18.998 > 13 17 F 0.33031431497190 0.41968568502810 0.37168834734879 18.998 > 17 18 F 0.83031431497190 0.41968568502810 0.37168834734879 18.998 > 17 19 F 0.33031431497190 0.91968568502810 0.37168834734879 18.998 > 17 20 F 0.83031431497190 0.91968568502810 0.37168834734879 18.998 > 17 21 F 0.41968568502810 0.16968568502810 0.37168834734879 18.998 > 21 22 F 0.91968568502810 0.16968568502810 0.37168834734879 18.998 > 21 23 F 0.41968568502810 0.66968568502810 0.37168834734879 18.998 > 21 24 F 0.91968568502810 0.66968568502810 0.37168834734879 18.998 > 21 25 F 0.08031431497190 0.33031431497190 0.37168834734879 18.998 > 25 26 F 0.58031431497190 0.33031431497190 0.37168834734879 18.998 > 25 27 F 0.08031431497190 0.83031431497190 0.37168834734879 18.998 > 25 28 F 0.58031431497190 0.83031431497190 0.37168834734879 18.998 > 25 29 F 0.33031431497190 0.08031431497190 0.12831165265121 18.998 > 29 30 F 0.83031431497190 0.08031431497190 0.12831165265121 18.998 > 29 31 F 0.33031431497190 0.58031431497190 0.12831165265121 18.998 > 29 32 F 0.83031431497190 0.58031431497190 0.12831165265121 18.998 > 29 33 F 0.41968568502810 0.33031431497190 0.87168834734879 18.998 > 1 34 F 0.91968568502810 0.33031431497190 0.87168834734879 18.998 > 1 35 F 0.41968568502810 0.83031431497190 0.87168834734879 18.998 > 1 36 F 0.91968568502810 0.83031431497190 0.87168834734879 18.998 > 1 37 F 0.16968568502810 0.08031431497190 0.62831165265121 18.998 > 5 38 F 0.66968568502810 0.08031431497190 0.62831165265121 18.998 > 5 39 F 0.16968568502810 0.58031431497190 0.62831165265121 18.998 > 5 40 F 0.66968568502810 0.58031431497190 0.62831165265121 18.998 > 5 41 F 0.33031431497190 0.41968568502810 0.62831165265121 18.998 > 9 42 F 0.83031431497190 0.41968568502810 0.62831165265121 18.998 > 9 43 F 0.33031431497190 0.91968568502810 0.62831165265121 18.998 > 9 44 F 0.83031431497190 0.91968568502810 0.62831165265121 18.998 > 9 45 F 0.41968568502810 0.16968568502810 0.62831165265121 18.998 > 13 46 F 0.91968568502810 0.16968568502810 0.62831165265121 18.998 > 13 47 F 0.41968568502810 0.66968568502810 0.62831165265121 18.998 > 13 48 F 0.91968568502810 0.66968568502810 0.62831165265121 18.998 > 13 49 F 0.08031431497190 0.16968568502810 0.87168834734879 18.998 > 17 50 F 0.58031431497190 0.16968568502810 0.87168834734879 18.998 > 17 51 F 0.08031431497190 0.66968568502810 0.87168834734879 18.998 > 17 52 F 0.58031431497190 0.66968568502810 0.87168834734879 18.998 > 17 53 F 0.16968568502810 0.41968568502810 0.87168834734879 18.998 > 21 54 F 0.66968568502810 0.41968568502810 0.87168834734879 18.998 > 21 55 F 0.16968568502810 0.91968568502810 0.87168834734879 18.998 > 21 56 F 0.66968568502810 0.91968568502810 0.87168834734879 18.998 > 21 57 F 0.33031431497190 0.08031431497190 0.87168834734879 18.998 > 25 58 F 0.83031431497190 0.08031431497190 0.87168834734879 18.998 > 25 59 F 0.33031431497190 0.58031431497190 0.87168834734879 18.998 > 25 60 F 0.83031431497190 0.58031431497190 0.87168834734879 18.998 > 25 61 F 0.08031431497190 0.33031431497190 0.62831165265121 18.998 > 29 62 F 0.58031431497190 0.33031431497190 0.62831165265121 18.998 > 29 63 F 0.08031431497190 0.83031431497190 0.62831165265121 18.998 > 29 64 F 0.58031431497190 0.83031431497190 0.62831165265121 18.998 > 29 65 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 65 66 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 65 67 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 65 68 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 65 69 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 69 70 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 69 71 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 69 72 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 69 73 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 65 74 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 65 75 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 65 76 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 65 77 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 69 78 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 69 79 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 69 80 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 69 81 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 81 82 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 81 83 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 81 84 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 81 85 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 85 86 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 85 87 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 85 88 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 85 89 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 81 90 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 81 91 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 81 92 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 81 93 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 85 94 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 85 95 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 85 96 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7572747 0.0000000 0.0000000 0.0000000 2.7572747 0.0000000 0.0000000 0.0000000 2.8830508 -------------------------- Born effective charges -------------------------- 1 F -1.0388857 0.1376959 -0.4653492 0.1376959 -1.0388857 0.4653492 -0.4597046 0.4597046 -1.2317758 2 F -1.0388857 0.1376959 0.4653492 0.1376959 -1.0388857 -0.4653492 0.4597046 -0.4597046 -1.2317758 3 F -1.0388857 0.1376959 -0.4653492 0.1376959 -1.0388857 0.4653492 -0.4597046 0.4597046 -1.2317758 4 F -1.0388857 -0.1376959 0.4653492 -0.1376959 -1.0388857 0.4653492 0.4597046 0.4597046 -1.2317758 5 F -1.0388857 0.1376959 0.4653492 0.1376959 -1.0388857 -0.4653492 0.4597046 -0.4597046 -1.2317758 6 F -1.0388857 -0.1376959 -0.4653492 -0.1376959 -1.0388857 -0.4653492 -0.4597046 -0.4597046 -1.2317758 7 F -1.0388857 -0.1376959 0.4653492 -0.1376959 -1.0388857 0.4653492 0.4597046 0.4597046 -1.2317758 8 F -1.0388857 -0.1376959 -0.4653492 -0.1376959 -1.0388857 -0.4653492 -0.4597046 -0.4597046 -1.2317758 9 Pd 1.2855010 0.9893065 0.0000000 0.9893065 1.2855010 0.0000000 0.0000000 0.0000000 2.2355561 10 Pd 1.2855010 -0.9893065 0.0000000 -0.9893065 1.2855010 0.0000000 0.0000000 0.0000000 2.2355561 11 Ba 2.8700418 0.0000000 0.0000000 0.0000000 2.8700418 0.0000000 0.0000000 0.0000000 2.6915470 12 Ba 2.8700418 0.0000000 0.0000000 0.0000000 2.8700418 0.0000000 0.0000000 0.0000000 2.6915470 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:09:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:09:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.089211960000000 3.089211960000000 5.400282845000000 b 3.089211960000000 -3.089211960000000 5.400282845000000 c 3.089211960000000 3.089211960000000 -5.400282845000000 Atomic positions (fractional): 1 F 0.53231697729260 0.71105971740499 0.50000000000000 18.998 2 F 0.78894028259501 0.96768302270740 0.50000000000000 18.998 3 F 0.46768302270740 0.28894028259501 0.50000000000000 18.998 4 F 0.96768302270740 0.46768302270740 0.17874274011239 18.998 5 F 0.21105971740499 0.03231697729260 0.50000000000000 18.998 6 F 0.71105971740499 0.21105971740499 0.17874274011239 18.998 7 F 0.03231697729260 0.53231697729260 0.82125725988761 18.998 8 F 0.28894028259501 0.78894028259501 0.82125725988761 18.998 9 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 10 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 11 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 12 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.356847840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.356847840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.800565690000001 Atomic positions (fractional): 1 F 0.16968568502810 0.08031431497190 0.37168834734879 18.998 > 1 2 F 0.66968568502810 0.08031431497190 0.37168834734879 18.998 > 1 3 F 0.16968568502810 0.58031431497190 0.37168834734879 18.998 > 1 4 F 0.66968568502810 0.58031431497190 0.37168834734879 18.998 > 1 5 F 0.41968568502810 0.33031431497190 0.12831165265121 18.998 > 5 6 F 0.91968568502810 0.33031431497190 0.12831165265121 18.998 > 5 7 F 0.41968568502810 0.83031431497190 0.12831165265121 18.998 > 5 8 F 0.91968568502810 0.83031431497190 0.12831165265121 18.998 > 5 9 F 0.08031431497190 0.16968568502810 0.12831165265121 18.998 > 9 10 F 0.58031431497190 0.16968568502810 0.12831165265121 18.998 > 9 11 F 0.08031431497190 0.66968568502810 0.12831165265121 18.998 > 9 12 F 0.58031431497190 0.66968568502810 0.12831165265121 18.998 > 9 13 F 0.16968568502810 0.41968568502810 0.12831165265121 18.998 > 13 14 F 0.66968568502810 0.41968568502810 0.12831165265121 18.998 > 13 15 F 0.16968568502810 0.91968568502810 0.12831165265121 18.998 > 13 16 F 0.66968568502810 0.91968568502810 0.12831165265121 18.998 > 13 17 F 0.33031431497190 0.41968568502810 0.37168834734879 18.998 > 17 18 F 0.83031431497190 0.41968568502810 0.37168834734879 18.998 > 17 19 F 0.33031431497190 0.91968568502810 0.37168834734879 18.998 > 17 20 F 0.83031431497190 0.91968568502810 0.37168834734879 18.998 > 17 21 F 0.41968568502810 0.16968568502810 0.37168834734879 18.998 > 21 22 F 0.91968568502810 0.16968568502810 0.37168834734879 18.998 > 21 23 F 0.41968568502810 0.66968568502810 0.37168834734879 18.998 > 21 24 F 0.91968568502810 0.66968568502810 0.37168834734879 18.998 > 21 25 F 0.08031431497190 0.33031431497190 0.37168834734879 18.998 > 25 26 F 0.58031431497190 0.33031431497190 0.37168834734879 18.998 > 25 27 F 0.08031431497190 0.83031431497190 0.37168834734879 18.998 > 25 28 F 0.58031431497190 0.83031431497190 0.37168834734879 18.998 > 25 29 F 0.33031431497190 0.08031431497190 0.12831165265121 18.998 > 29 30 F 0.83031431497190 0.08031431497190 0.12831165265121 18.998 > 29 31 F 0.33031431497190 0.58031431497190 0.12831165265121 18.998 > 29 32 F 0.83031431497190 0.58031431497190 0.12831165265121 18.998 > 29 33 F 0.41968568502810 0.33031431497190 0.87168834734879 18.998 > 1 34 F 0.91968568502810 0.33031431497190 0.87168834734879 18.998 > 1 35 F 0.41968568502810 0.83031431497190 0.87168834734879 18.998 > 1 36 F 0.91968568502810 0.83031431497190 0.87168834734879 18.998 > 1 37 F 0.16968568502810 0.08031431497190 0.62831165265121 18.998 > 5 38 F 0.66968568502810 0.08031431497190 0.62831165265121 18.998 > 5 39 F 0.16968568502810 0.58031431497190 0.62831165265121 18.998 > 5 40 F 0.66968568502810 0.58031431497190 0.62831165265121 18.998 > 5 41 F 0.33031431497190 0.41968568502810 0.62831165265121 18.998 > 9 42 F 0.83031431497190 0.41968568502810 0.62831165265121 18.998 > 9 43 F 0.33031431497190 0.91968568502810 0.62831165265121 18.998 > 9 44 F 0.83031431497190 0.91968568502810 0.62831165265121 18.998 > 9 45 F 0.41968568502810 0.16968568502810 0.62831165265121 18.998 > 13 46 F 0.91968568502810 0.16968568502810 0.62831165265121 18.998 > 13 47 F 0.41968568502810 0.66968568502810 0.62831165265121 18.998 > 13 48 F 0.91968568502810 0.66968568502810 0.62831165265121 18.998 > 13 49 F 0.08031431497190 0.16968568502810 0.87168834734879 18.998 > 17 50 F 0.58031431497190 0.16968568502810 0.87168834734879 18.998 > 17 51 F 0.08031431497190 0.66968568502810 0.87168834734879 18.998 > 17 52 F 0.58031431497190 0.66968568502810 0.87168834734879 18.998 > 17 53 F 0.16968568502810 0.41968568502810 0.87168834734879 18.998 > 21 54 F 0.66968568502810 0.41968568502810 0.87168834734879 18.998 > 21 55 F 0.16968568502810 0.91968568502810 0.87168834734879 18.998 > 21 56 F 0.66968568502810 0.91968568502810 0.87168834734879 18.998 > 21 57 F 0.33031431497190 0.08031431497190 0.87168834734879 18.998 > 25 58 F 0.83031431497190 0.08031431497190 0.87168834734879 18.998 > 25 59 F 0.33031431497190 0.58031431497190 0.87168834734879 18.998 > 25 60 F 0.83031431497190 0.58031431497190 0.87168834734879 18.998 > 25 61 F 0.08031431497190 0.33031431497190 0.62831165265121 18.998 > 29 62 F 0.58031431497190 0.33031431497190 0.62831165265121 18.998 > 29 63 F 0.08031431497190 0.83031431497190 0.62831165265121 18.998 > 29 64 F 0.58031431497190 0.83031431497190 0.62831165265121 18.998 > 29 65 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 65 66 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 65 67 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 65 68 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 65 69 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 69 70 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 69 71 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 69 72 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 69 73 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 65 74 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 65 75 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 65 76 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 65 77 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 69 78 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 69 79 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 69 80 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 69 81 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 81 82 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 81 83 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 81 84 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 81 85 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 85 86 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 85 87 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 85 88 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 85 89 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 81 90 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 81 91 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 81 92 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 81 93 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 85 94 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 85 95 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 85 96 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7572747 0.0000000 0.0000000 0.0000000 2.7572747 0.0000000 0.0000000 0.0000000 2.8830508 -------------------------- Born effective charges -------------------------- 1 F -1.0388857 0.1376959 -0.4653492 0.1376959 -1.0388857 0.4653492 -0.4597046 0.4597046 -1.2317758 2 F -1.0388857 0.1376959 0.4653492 0.1376959 -1.0388857 -0.4653492 0.4597046 -0.4597046 -1.2317758 3 F -1.0388857 0.1376959 -0.4653492 0.1376959 -1.0388857 0.4653492 -0.4597046 0.4597046 -1.2317758 4 F -1.0388857 -0.1376959 0.4653492 -0.1376959 -1.0388857 0.4653492 0.4597046 0.4597046 -1.2317758 5 F -1.0388857 0.1376959 0.4653492 0.1376959 -1.0388857 -0.4653492 0.4597046 -0.4597046 -1.2317758 6 F -1.0388857 -0.1376959 -0.4653492 -0.1376959 -1.0388857 -0.4653492 -0.4597046 -0.4597046 -1.2317758 7 F -1.0388857 -0.1376959 0.4653492 -0.1376959 -1.0388857 0.4653492 0.4597046 0.4597046 -1.2317758 8 F -1.0388857 -0.1376959 -0.4653492 -0.1376959 -1.0388857 -0.4653492 -0.4597046 -0.4597046 -1.2317758 9 Pd 1.2855010 0.9893065 0.0000000 0.9893065 1.2855010 0.0000000 0.0000000 0.0000000 2.2355561 10 Pd 1.2855010 -0.9893065 0.0000000 -0.9893065 1.2855010 0.0000000 0.0000000 0.0000000 2.2355561 11 Ba 2.8700418 0.0000000 0.0000000 0.0000000 2.8700418 0.0000000 0.0000000 0.0000000 2.6915470 12 Ba 2.8700418 0.0000000 0.0000000 0.0000000 2.8700418 0.0000000 0.0000000 0.0000000 2.6915470 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 8 80 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.70, Number of G-points: 291, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 75 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 1.720 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.870 ( 0.000 0.000 0.000) 0.000 5.494 ( 0.000 0.000 0.000) 0.000 5.611 ( 0.000 0.000 0.000) 0.000 5.780 ( 0.000 0.000 0.000) 0.000 5.780 ( 0.000 0.000 0.000) 0.000 5.951 ( 0.000 0.000 0.000) 0.000 6.245 ( 0.000 0.000 0.000) 0.000 6.274 ( 0.000 0.000 0.000) 0.000 6.817 ( 0.000 0.000 0.000) 0.000 6.817 ( 0.000 0.000 0.000) 0.000 6.901 ( 0.000 0.000 0.000) 0.000 7.010 ( 0.000 0.000 0.000) 0.000 7.946 ( 0.000 0.000 0.000) 0.000 7.946 ( 0.000 0.000 0.000) 0.000 8.666 ( 0.000 0.000 0.000) 0.000 13.198 ( 0.000 0.000 0.000) 0.000 13.198 ( 0.000 0.000 0.000) 0.000 14.713 ( 0.000 0.000 0.000) 0.000 14.777 ( 0.000 0.000 0.000) 0.000 14.831 ( 0.000 0.000 0.000) 0.000 14.831 ( 0.000 0.000 0.000) 0.000 15.153 ( 0.000 0.000 0.000) 0.000 15.174 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 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| 0.357 ( 8.441 8.441 0.000) 11.938 0.494 ( 12.062 12.062 0.000) 17.059 1.160 ( 27.006 27.006 0.000) 38.192 1.682 ( -1.524 -1.524 0.000) 2.156 2.274 ( 0.269 0.269 0.000) 0.380 2.275 ( 0.480 0.480 0.000) 0.679 2.578 ( 0.638 0.638 0.000) 0.902 2.670 ( -2.072 -2.072 0.000) 2.931 2.727 ( -1.473 -1.473 0.000) 2.084 3.530 ( -4.458 -4.458 0.000) 6.304 3.622 ( -10.361 -10.361 0.000) 14.653 3.761 ( -5.141 -5.141 0.000) 7.271 3.932 ( 4.158 4.158 0.000) 5.880 4.241 ( 0.510 0.510 0.000) 0.721 5.601 ( -0.111 -0.111 0.000) 0.157 5.623 ( 5.183 5.183 0.000) 7.330 5.754 ( -1.047 -1.047 0.000) 1.480 5.813 ( 1.909 1.909 0.000) 2.699 5.952 ( 0.205 0.205 0.000) 0.290 6.268 ( -0.080 -0.080 0.000) 0.114 6.273 ( 1.229 1.229 0.000) 1.738 6.824 ( 0.348 0.348 0.000) 0.492 6.908 ( 2.330 2.330 0.000) 3.296 6.982 ( 3.617 3.617 0.000) 5.115 7.005 ( -0.306 -0.306 0.000) 0.432 7.923 ( -1.002 -1.002 0.000) 1.417 8.544 ( -5.962 -5.962 0.000) 8.432 8.823 ( -2.070 -2.070 0.000) 2.927 13.122 ( -3.250 -3.250 0.000) 4.596 13.294 ( 4.477 4.477 0.000) 6.331 14.735 ( 0.769 0.769 0.000) 1.088 14.819 ( -0.560 -0.560 0.000) 0.792 14.838 ( 2.966 2.966 0.000) 4.195 15.143 ( -1.085 -1.085 0.000) 1.535 15.157 ( -0.283 -0.283 0.000) 0.401 15.926 ( -1.340 -1.340 0.000) 1.895 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 7.229 7.229 0.000) 10.223 0.967 ( 11.142 11.142 0.000) 15.758 1.622 ( -1.357 -1.357 0.000) 1.919 2.065 ( 14.832 14.832 0.000) 20.975 2.253 ( -1.701 -1.701 0.000) 2.406 2.288 ( -0.214 -0.214 0.000) 0.303 2.518 ( -3.838 -3.838 0.000) 5.427 2.586 ( -1.468 -1.468 0.000) 2.076 2.722 ( 3.693 3.693 0.000) 5.223 3.081 ( -15.013 -15.013 0.000) 21.232 3.433 ( 0.400 0.400 0.000) 0.566 3.476 ( -8.501 -8.501 0.000) 12.023 4.147 ( 5.867 5.867 0.000) 8.298 4.269 ( 0.934 0.934 0.000) 1.321 5.634 ( 1.900 1.900 0.000) 2.687 5.719 ( -0.424 -0.424 0.000) 0.599 5.791 ( 2.041 2.041 0.000) 2.887 5.965 ( 5.925 5.925 0.000) 8.379 5.997 ( 2.259 2.259 0.000) 3.194 6.283 ( 0.910 0.910 0.000) 1.286 6.327 ( 1.239 1.239 0.000) 1.752 6.843 ( 0.565 0.565 0.000) 0.799 6.978 ( -1.051 -1.051 0.000) 1.487 6.995 ( 1.601 1.601 0.000) 2.264 7.150 ( 4.204 4.204 0.000) 5.945 7.881 ( -0.843 -0.843 0.000) 1.192 8.199 ( -10.794 -10.794 0.000) 15.265 8.704 ( -3.614 -3.614 0.000) 5.111 12.982 ( -3.194 -3.194 0.000) 4.517 13.520 ( 6.081 6.081 0.000) 8.599 14.770 ( 0.918 0.918 0.000) 1.298 14.789 ( -0.878 -0.878 0.000) 1.242 14.979 ( 3.488 3.488 0.000) 4.932 15.088 ( -1.305 -1.305 0.000) 1.846 15.125 ( -1.535 -1.535 0.000) 2.171 15.868 ( -1.282 -1.282 0.000) 1.814 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 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| 0.937 ( 5.523 5.523 0.000) 7.810 1.368 ( 8.076 8.076 0.000) 11.422 1.565 ( -1.588 -1.588 0.000) 2.246 2.151 ( -2.640 -2.640 0.000) 3.733 2.181 ( -6.260 -6.260 0.000) 8.853 2.273 ( -0.254 -0.254 0.000) 0.360 2.338 ( -3.981 -3.981 0.000) 5.630 2.570 ( 0.493 0.493 0.000) 0.698 2.588 ( -6.556 -6.556 0.000) 9.272 3.081 ( 9.435 9.435 0.000) 13.343 3.123 ( -8.131 -8.131 0.000) 11.499 3.512 ( 2.438 2.438 0.000) 3.447 4.321 ( 1.507 1.507 0.000) 2.131 4.356 ( 3.924 3.924 0.000) 5.550 5.726 ( 0.623 0.623 0.000) 0.881 5.736 ( 2.595 2.595 0.000) 3.669 5.814 ( -0.182 -0.182 0.000) 0.258 6.085 ( 1.514 1.514 0.000) 2.141 6.290 ( 9.558 9.558 0.000) 13.517 6.339 ( 1.671 1.671 0.000) 2.364 6.363 ( 0.488 0.488 0.000) 0.690 6.864 ( 0.396 0.396 0.000) 0.561 6.928 ( -1.188 -1.188 0.000) 1.680 7.023 ( -0.158 -0.158 0.000) 0.223 7.290 ( 2.407 2.407 0.000) 3.405 7.711 ( -12.368 -12.368 0.000) 17.491 7.865 ( 0.003 0.003 0.000) 0.004 8.555 ( -3.307 -3.307 0.000) 4.676 12.885 ( -1.555 -1.555 0.000) 2.199 13.738 ( 4.174 4.174 0.000) 5.903 14.755 ( -0.679 -0.679 0.000) 0.960 14.805 ( 0.719 0.719 0.000) 1.017 15.036 ( -1.750 -1.750 0.000) 2.476 15.058 ( -0.840 -0.840 0.000) 1.187 15.095 ( 2.058 2.058 0.000) 2.910 15.832 ( -0.501 -0.501 0.000) 0.709 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 0.000 0.000 0.000) 0.000 1.518 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.923 ( 0.000 0.000 0.000) 0.000 3.280 ( -0.000 -0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 4.360 ( 0.000 0.000 0.000) 0.000 4.438 ( 0.000 0.000 0.000) 0.000 5.745 ( 0.000 0.000 0.000) 0.000 5.796 ( 0.000 0.000 0.000) 0.000 5.807 ( 0.000 0.000 0.000) 0.000 6.114 ( 0.000 0.000 0.000) 0.000 6.371 ( 0.000 0.000 0.000) 0.000 6.383 ( 0.000 0.000 0.000) 0.000 6.572 ( -0.000 -0.000 0.000) 0.000 6.873 ( 0.000 0.000 0.000) 0.000 6.901 ( 0.000 0.000 0.000) 0.000 7.011 ( 0.000 0.000 0.000) 0.000 7.310 ( 0.000 0.000 0.000) 0.000 7.402 ( 0.000 0.000 0.000) 0.000 7.869 ( 0.000 0.000 0.000) 0.000 8.480 ( 0.000 0.000 0.000) 0.000 12.854 ( 0.000 0.000 0.000) 0.000 13.827 ( 0.000 0.000 0.000) 0.000 14.741 ( 0.000 0.000 0.000) 0.000 14.821 ( 0.000 0.000 0.000) 0.000 14.991 ( 0.000 0.000 0.000) 0.000 15.046 ( 0.000 0.000 0.000) 0.000 15.137 ( 0.000 0.000 0.000) 0.000 15.823 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/75) ======================= q-point: (-0.39 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -0.000 -10.627 -8.465) 13.587 1.405 ( -0.000 -14.845 -3.242) 15.195 1.639 ( 0.000 3.070 -1.634) 3.478 2.027 ( 0.000 0.560 5.226) 5.256 2.393 ( -0.000 -2.142 -2.842) 3.559 2.466 ( -0.000 -2.591 -3.195) 4.114 2.596 ( -0.000 0.482 -4.853) 4.877 2.715 ( -0.000 -16.325 -9.108) 18.694 2.821 ( -0.000 -11.566 2.211) 11.775 3.072 ( 0.000 11.621 10.072) 15.379 3.548 ( 0.000 18.157 0.728) 18.172 3.559 ( 0.000 2.366 8.702) 9.018 3.692 ( 0.000 1.337 6.004) 6.151 3.763 ( -0.000 6.882 -8.791) 11.165 5.702 ( -0.000 -3.547 1.870) 4.010 5.720 ( -0.000 0.876 -8.432) 8.477 5.792 ( 0.000 1.582 -0.689) 1.726 5.899 ( 0.000 1.298 7.755) 7.863 6.114 ( -0.000 -6.886 0.846) 6.938 6.248 ( -0.000 2.749 -10.573) 10.924 6.652 ( -0.000 -3.198 -6.261) 7.030 6.842 ( 0.000 1.132 3.812) 3.976 6.993 ( -0.000 -1.624 -1.931) 2.523 7.025 ( -0.000 -0.856 -0.427) 0.956 7.281 ( -0.000 -6.560 -5.064) 8.288 7.671 ( 0.000 6.159 7.503) 9.707 8.278 ( -0.000 5.013 -4.410) 6.676 8.345 ( 0.000 -2.258 13.803) 13.986 13.223 ( 0.000 -2.255 2.550) 3.404 13.260 ( -0.000 0.945 -1.671) 1.920 14.732 ( 0.000 -1.727 2.549) 3.079 14.780 ( -0.000 3.266 -4.111) 5.251 15.000 ( -0.000 -7.322 3.782) 8.241 15.164 ( -0.000 4.264 -4.280) 6.041 15.418 ( -0.000 -7.594 -2.505) 7.997 15.860 ( 0.000 13.142 -3.732) 13.662 ======================= Grid point 10 (7/75) ======================= q-point: (-0.39 -0.01 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -0.500 -13.170 -9.642) 16.330 1.099 ( 3.109 -11.607 -11.157) 16.397 1.672 ( -1.525 1.910 -1.433) 2.833 2.004 ( 8.219 -9.352 -11.264) 16.790 2.342 ( -3.301 -1.533 -1.115) 3.807 2.359 ( -0.687 -1.485 -2.434) 2.933 2.524 ( 2.611 -4.594 0.598) 5.318 2.627 ( 1.856 -7.182 1.059) 7.493 2.661 ( 1.828 0.443 -3.405) 3.890 3.106 ( -11.345 7.030 8.821) 15.998 3.603 ( -2.454 5.437 3.404) 6.868 3.663 ( 1.314 0.847 14.428) 14.513 3.881 ( -7.333 15.639 -4.212) 17.779 4.042 ( 8.081 1.809 -2.013) 8.522 5.638 ( 3.782 -6.067 4.179) 8.281 5.740 ( -0.565 1.134 -8.073) 8.172 5.822 ( -0.188 0.807 -1.363) 1.595 5.947 ( 0.448 1.849 5.823) 6.125 6.037 ( 1.482 -1.781 -6.714) 7.102 6.279 ( -0.030 0.377 -12.914) 12.920 6.599 ( 0.563 -2.175 -6.651) 7.020 6.867 ( 0.724 1.112 2.439) 2.776 6.929 ( -1.556 -2.076 -1.640) 3.070 7.029 ( 1.775 -1.241 -0.879) 2.338 7.155 ( 1.294 -5.847 -3.279) 6.827 7.755 ( -3.241 5.314 6.811) 9.227 8.283 ( 1.909 -4.546 15.000) 15.790 8.352 ( -2.230 4.153 1.001) 4.819 13.192 ( 1.359 -1.035 1.511) 2.281 13.238 ( -0.188 -2.674 3.554) 4.452 14.714 ( -0.844 0.310 0.616) 1.090 14.866 ( 1.467 -2.491 0.293) 2.905 14.942 ( 5.727 1.991 -5.219) 8.000 15.181 ( -3.484 -1.414 -2.062) 4.288 15.278 ( -1.230 -2.238 -2.464) 3.549 16.092 ( -7.025 14.566 -7.262) 17.727 ======================= Grid point 13 (8/75) ======================= q-point: (-0.39 -0.01 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 4.918 2.469 -7.608) 9.389 1.508 ( -5.297 1.217 8.721) 10.275 1.692 ( 13.215 -2.974 -9.603) 16.604 1.910 ( -8.019 -2.621 12.872) 15.390 2.428 ( 2.109 -0.795 -2.839) 3.625 2.471 ( -1.251 -0.004 1.526) 1.974 2.594 ( 5.830 -7.220 -8.050) 12.285 2.692 ( -6.945 -11.737 3.350) 14.043 2.975 ( 9.482 -4.533 -5.882) 12.044 3.082 ( -6.293 -0.258 3.780) 7.346 3.194 ( 5.458 -2.521 -5.339) 8.041 3.310 ( -8.769 -1.715 5.720) 10.610 3.847 ( -5.492 14.499 -2.032) 15.637 3.906 ( 4.543 10.834 3.665) 12.306 5.720 ( 0.741 0.692 -4.753) 4.860 5.770 ( -1.933 1.514 -2.292) 3.359 5.797 ( 1.869 3.166 1.427) 3.944 5.905 ( 0.111 1.279 8.314) 8.412 6.193 ( -2.439 1.283 -3.363) 4.348 6.262 ( 7.719 -1.261 3.596) 8.608 6.711 ( 2.651 -0.320 -5.931) 6.504 6.808 ( -2.163 -0.001 4.524) 5.015 7.014 ( 1.421 -0.327 -1.552) 2.129 7.034 ( -0.667 -0.105 0.320) 0.747 7.388 ( 5.148 -1.529 -5.776) 7.886 7.511 ( -6.838 -2.506 7.467) 10.430 8.172 ( -3.645 -1.011 -9.883) 10.583 8.356 ( 0.128 -1.091 9.654) 9.716 13.179 ( -1.902 -2.366 -7.233) 7.844 13.293 ( 0.072 2.320 4.696) 5.239 14.748 ( -3.489 2.611 -3.718) 5.728 14.819 ( 4.344 2.440 3.796) 6.264 15.053 ( -4.983 -0.593 -3.231) 5.968 15.137 ( 6.325 -1.143 5.560) 8.499 15.563 ( 9.201 -4.239 -3.755) 10.804 15.618 ( -7.308 -1.301 2.107) 7.717 ======================= Grid point 14 (9/75) ======================= q-point: ( 0.61 -0.01 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -10.207 2.784 1.650) 10.707 1.487 ( -3.459 2.798 6.874) 8.188 1.717 ( -1.239 -1.883 8.426) 8.722 1.936 ( 14.073 -2.922 -5.057) 15.237 2.296 ( -5.177 -8.037 -0.571) 9.577 2.431 ( -0.416 -0.433 0.349) 0.694 2.529 ( 3.813 -0.379 0.293) 3.843 2.553 ( 7.709 -10.653 -2.143) 13.323 2.788 ( -8.351 -2.449 3.510) 9.384 3.022 ( 9.487 -9.535 -15.684) 20.662 3.227 ( -7.737 7.938 10.436) 15.224 3.369 ( 5.104 -0.617 -2.827) 5.867 3.993 ( -6.109 10.388 0.025) 12.051 4.188 ( 1.060 7.888 -0.199) 7.961 5.744 ( -2.665 2.795 -2.793) 4.765 5.781 ( -0.260 1.946 -3.483) 3.998 5.852 ( -2.139 1.583 -1.236) 2.934 5.951 ( 1.192 1.690 8.664) 8.908 6.231 ( 1.106 2.353 7.897) 8.314 6.347 ( 6.555 -4.986 4.772) 9.518 6.742 ( 1.018 -0.289 -5.264) 5.369 6.770 ( -1.477 0.416 3.571) 3.887 6.991 ( -1.710 -0.117 1.005) 1.987 7.048 ( 1.419 -0.234 -1.102) 1.812 7.329 ( -5.278 -1.296 2.375) 5.931 7.430 ( 3.389 -2.589 -5.221) 6.742 8.110 ( -1.009 -0.414 -10.603) 10.659 8.327 ( 0.276 -1.442 5.836) 6.018 13.110 ( -1.472 -0.498 -10.356) 10.472 13.322 ( -1.565 2.144 7.153) 7.630 14.732 ( -3.438 2.859 -3.268) 5.539 14.914 ( -0.285 0.115 -0.462) 0.555 15.022 ( 2.208 1.485 -0.050) 2.661 15.212 ( 4.201 -1.116 3.288) 5.450 15.414 ( -7.869 0.056 7.876) 11.133 15.694 ( 12.898 -9.211 -2.162) 15.996 ======================= Grid point 17 (10/75) ======================= q-point: ( 0.22 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 0.000 13.461 7.740) 15.527 0.926 ( 0.000 18.970 6.741) 20.132 1.606 ( 0.000 28.646 12.820) 31.384 1.695 ( -0.000 0.181 -0.955) 0.972 2.305 ( 0.000 1.156 1.808) 2.146 2.313 ( 0.000 0.677 4.522) 4.572 2.598 ( -0.000 -0.311 -8.073) 8.079 2.631 ( -0.000 -4.097 0.822) 4.178 2.698 ( 0.000 8.272 -4.373) 9.357 3.501 ( -0.000 -10.058 -10.762) 14.730 3.643 ( -0.000 3.792 -6.346) 7.393 3.738 ( 0.000 -7.574 9.047) 11.798 3.830 ( -0.000 -3.283 0.008) 3.283 3.908 ( -0.000 -19.800 5.147) 20.458 5.614 ( 0.000 -1.501 5.064) 5.282 5.677 ( -0.000 4.959 -4.586) 6.755 5.811 ( -0.000 0.451 -1.004) 1.101 5.906 ( 0.000 3.644 6.157) 7.155 6.053 ( 0.000 0.544 10.132) 10.146 6.108 ( -0.000 1.565 -9.828) 9.952 6.458 ( 0.000 2.444 8.134) 8.494 6.881 ( 0.000 1.630 -0.416) 1.682 6.921 ( 0.000 2.338 1.029) 2.554 6.999 ( 0.000 0.069 0.100) 0.121 7.078 ( 0.000 5.981 3.086) 6.730 7.864 ( -0.000 -3.156 -2.663) 4.129 8.414 ( -0.000 -9.282 -1.606) 9.420 8.584 ( -0.000 3.205 -18.027) 18.310 13.225 ( 0.000 -1.072 4.028) 4.168 13.226 ( -0.000 1.764 -2.017) 2.680 14.745 ( -0.000 1.201 -1.874) 2.226 14.777 ( 0.000 -2.920 2.633) 3.932 14.901 ( 0.000 6.937 -1.581) 7.115 15.164 ( 0.000 -2.565 3.253) 4.143 15.259 ( 0.000 4.071 1.669) 4.400 15.979 ( 0.000 -11.075 10.585) 15.320 ======================= Grid point 18 (11/75) ======================= q-point: ( 0.22 -0.03 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 3.811 11.754 4.803) 13.257 1.211 ( -5.562 17.281 8.132) 19.892 1.691 ( -2.658 1.941 -5.482) 6.394 2.149 ( 3.295 7.950 -4.046) 9.509 2.290 ( -2.232 -0.229 8.116) 8.420 2.338 ( -0.451 3.033 2.870) 4.200 2.556 ( -0.085 -2.629 -0.405) 2.661 2.631 ( -2.416 6.649 2.030) 7.360 2.825 ( -1.684 8.280 -0.277) 8.454 3.058 ( -13.618 -11.087 -5.088) 18.283 3.451 ( -5.776 -13.875 2.561) 15.246 3.460 ( -3.826 -4.947 2.953) 6.916 3.936 ( 12.734 0.268 -6.864) 14.469 3.965 ( 13.763 -4.776 -0.678) 14.584 5.615 ( 1.990 0.176 3.927) 4.406 5.745 ( 0.718 0.843 0.248) 1.135 5.845 ( 2.451 0.388 -3.637) 4.403 5.972 ( -1.336 4.224 1.010) 4.544 6.100 ( 3.145 1.957 6.335) 7.338 6.178 ( -1.014 5.542 -7.787) 9.611 6.516 ( -0.465 3.368 8.204) 8.881 6.898 ( -0.459 0.661 -1.782) 1.955 6.950 ( -1.216 1.145 0.096) 1.673 7.020 ( 1.100 0.439 1.750) 2.113 7.210 ( 1.247 5.109 2.787) 5.952 7.783 ( -1.317 -4.244 -6.747) 8.079 8.164 ( -3.698 -10.186 4.778) 11.843 8.574 ( -1.433 -2.163 -10.554) 10.868 13.092 ( -5.116 -2.034 6.036) 8.170 13.368 ( 7.236 0.417 -3.297) 7.962 14.748 ( 2.507 -3.380 3.476) 5.458 14.801 ( 0.443 3.774 -3.151) 4.937 15.075 ( -0.830 9.170 -4.025) 10.049 15.088 ( -0.763 -3.165 2.316) 3.996 15.301 ( -5.042 5.564 4.593) 8.802 15.793 ( 0.520 -7.502 1.619) 7.693 ======================= Grid point 19 (12/75) ======================= q-point: ( 0.22 -0.03 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 3.189 5.991 3.177) 7.493 1.430 ( -3.700 13.237 7.948) 15.877 1.669 ( -4.149 2.880 -7.659) 9.175 2.043 ( -4.087 -6.309 -7.649) 10.724 2.268 ( -3.607 1.832 7.334) 8.376 2.356 ( -4.086 1.031 3.932) 5.764 2.458 ( -10.402 -2.590 -2.625) 11.037 2.537 ( -0.890 0.182 -0.596) 1.087 2.699 ( -7.592 0.722 5.296) 9.285 3.060 ( -5.701 -11.271 -1.377) 12.706 3.148 ( 5.650 9.515 3.483) 11.602 3.447 ( 3.740 -0.414 -3.782) 5.335 4.137 ( 12.682 -5.707 -1.199) 13.959 4.176 ( 9.351 0.793 -2.287) 9.659 5.692 ( 3.253 1.368 2.038) 4.075 5.759 ( 1.127 -0.893 1.532) 2.101 5.863 ( 1.385 -2.464 3.073) 4.175 6.075 ( 1.923 4.745 -7.143) 8.789 6.239 ( -3.309 5.663 -5.819) 8.768 6.281 ( 4.795 5.713 -1.331) 7.577 6.562 ( -0.782 2.364 8.804) 9.150 6.876 ( -0.077 -1.742 -2.775) 3.277 6.963 ( -1.439 2.810 2.208) 3.852 7.023 ( -0.164 -1.035 0.729) 1.277 7.313 ( 0.926 2.470 1.622) 3.097 7.570 ( -5.898 -9.338 -6.888) 13.017 7.969 ( -1.407 -2.506 8.509) 8.981 8.476 ( -2.047 -2.950 -6.247) 7.205 12.974 ( -2.791 -1.315 6.835) 7.499 13.499 ( 7.168 -2.420 -6.549) 10.006 14.731 ( 2.944 -3.686 4.457) 6.490 14.883 ( -0.615 3.424 -0.859) 3.584 15.022 ( 0.283 -1.772 0.203) 1.806 15.168 ( -3.799 3.693 -1.151) 5.421 15.349 ( -7.965 12.876 3.672) 15.580 15.689 ( 2.362 -5.957 -4.345) 7.742 ======================= Grid point 20 (13/75) ======================= q-point: (-0.78 -0.03 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 4.034 -4.034 0.556) 5.732 1.562 ( -10.821 10.821 8.188) 17.356 1.630 ( -2.963 2.963 -6.062) 7.369 1.948 ( -1.979 1.979 -10.218) 10.594 2.173 ( -0.732 0.732 4.439) 4.558 2.330 ( -4.301 4.301 2.295) 6.501 2.348 ( -5.306 5.306 1.765) 7.709 2.532 ( 0.323 -0.323 3.809) 3.836 2.670 ( -3.273 3.273 4.124) 6.200 2.842 ( 2.839 -2.839 -2.112) 4.537 3.309 ( -1.008 1.008 2.001) 2.457 3.488 ( 2.449 -2.449 -5.340) 6.365 4.212 ( 8.997 -8.997 -1.434) 12.804 4.293 ( 3.009 -3.009 0.013) 4.255 5.756 ( 1.132 -1.132 0.548) 1.692 5.759 ( 1.936 -1.936 2.595) 3.773 5.841 ( 1.792 -1.792 3.800) 4.568 6.173 ( 0.189 -0.189 -11.528) 11.531 6.235 ( -7.856 7.856 -0.718) 11.133 6.437 ( 0.592 -0.592 -8.531) 8.572 6.583 ( -0.901 0.901 8.906) 8.996 6.855 ( 1.128 -1.128 -2.426) 2.904 6.987 ( -1.975 1.975 3.084) 4.161 7.001 ( 0.540 -0.540 0.065) 0.766 7.311 ( 0.500 -0.500 0.909) 1.152 7.386 ( 0.328 -0.328 -0.439) 0.638 7.943 ( -0.514 0.514 6.104) 6.147 8.417 ( 0.446 -0.446 -4.681) 4.723 12.932 ( -0.305 0.305 6.906) 6.920 13.548 ( 5.330 -5.330 -7.998) 10.990 14.722 ( 3.488 -3.488 4.836) 6.908 14.903 ( -1.676 1.676 -0.794) 2.499 15.019 ( 0.007 -0.007 0.395) 0.395 15.154 ( -3.468 3.468 2.321) 5.426 15.415 ( -12.259 12.259 2.228) 17.479 15.648 ( 4.642 -4.642 -7.372) 9.871 ======================= Grid point 24 (14/75) ======================= q-point: ( 0.22 -0.03 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( -6.857 6.857 11.122) 14.756 0.655 ( -9.493 9.493 12.832) 18.571 1.323 ( -21.965 21.965 17.704) 35.755 1.691 ( 1.809 -1.809 0.901) 2.713 2.293 ( -0.425 0.425 1.889) 1.982 2.297 ( -0.537 0.537 2.223) 2.349 2.536 ( -1.236 1.236 -4.357) 4.694 2.624 ( -1.510 1.510 -7.639) 7.932 2.686 ( 1.900 -1.900 0.963) 2.855 3.406 ( 6.542 -6.542 -9.038) 12.934 3.711 ( 8.133 -8.133 5.191) 12.618 3.771 ( -4.640 4.640 -6.437) 9.193 3.969 ( -2.722 2.722 4.549) 5.959 4.231 ( 13.661 -13.661 1.169) 19.356 5.591 ( -5.181 5.181 -3.255) 8.018 5.639 ( 0.628 -0.628 4.517) 4.603 5.809 ( -0.417 0.417 0.533) 0.795 5.863 ( 0.423 -0.423 8.813) 8.834 6.049 ( -0.855 0.855 9.343) 9.421 6.103 ( 0.002 -0.002 -8.383) 8.383 6.431 ( -0.791 0.791 8.067) 8.144 6.844 ( -0.341 0.341 2.000) 2.057 6.909 ( -1.742 1.742 -0.021) 2.464 7.000 ( -0.313 0.313 -0.448) 0.630 7.004 ( -3.549 3.549 2.239) 5.495 7.904 ( 1.603 -1.603 -2.073) 3.072 8.504 ( -7.194 7.194 -23.665) 25.759 8.511 ( 5.070 -5.070 -3.493) 7.976 13.177 ( 1.862 -1.862 2.686) 3.762 13.256 ( -3.812 3.812 -3.891) 6.648 14.734 ( 1.340 -1.340 0.523) 1.965 14.825 ( -2.456 2.456 -0.914) 3.591 14.861 ( -0.161 0.161 4.249) 4.255 15.157 ( 0.452 -0.452 -0.132) 0.653 15.206 ( 0.197 -0.197 3.736) 3.746 16.143 ( 11.001 -11.001 16.892) 22.965 ======================= Grid point 25 (15/75) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -0.000 -13.039 -10.849) 16.962 0.542 ( -0.000 -18.094 -9.840) 20.597 1.044 ( -0.000 -24.590 -27.315) 36.753 1.714 ( -0.000 1.696 -1.095) 2.019 2.287 ( -0.000 -0.661 -1.710) 1.833 2.292 ( -0.000 -1.073 -2.321) 2.557 2.556 ( 0.000 -5.370 5.036) 7.362 2.579 ( 0.000 -3.140 10.695) 11.146 2.704 ( 0.000 2.634 -1.264) 2.922 3.577 ( 0.000 -2.452 8.275) 8.630 3.599 ( 0.000 -0.646 13.092) 13.108 3.855 ( -0.000 4.191 -5.433) 6.861 3.882 ( -0.000 1.744 -3.141) 3.592 4.410 ( 0.000 30.915 -12.317) 33.279 5.543 ( 0.000 -6.734 4.190) 7.931 5.644 ( -0.000 1.267 -5.077) 5.233 5.806 ( -0.000 -0.044 -1.716) 1.717 5.866 ( -0.000 -1.519 -6.332) 6.512 6.039 ( -0.000 -0.678 -9.168) 9.193 6.106 ( 0.000 1.369 7.115) 7.245 6.424 ( -0.000 -0.912 -7.918) 7.970 6.850 ( -0.000 -1.205 -1.437) 1.875 6.877 ( -0.000 -2.088 -1.106) 2.363 6.969 ( -0.000 -4.297 -2.499) 4.971 6.997 ( 0.000 -0.129 1.175) 1.182 7.917 ( 0.000 1.992 1.259) 2.357 8.385 ( 0.000 -19.507 26.433) 32.852 8.563 ( 0.000 5.152 4.469) 6.820 13.190 ( 0.000 -1.535 2.470) 2.908 13.217 ( -0.000 -2.049 0.453) 2.098 14.771 ( -0.000 4.236 -3.071) 5.232 14.801 ( -0.000 -2.584 0.446) 2.622 14.835 ( -0.000 1.891 -2.830) 3.403 15.189 ( -0.000 -0.378 -1.009) 1.078 15.189 ( -0.000 -2.720 -0.785) 2.831 16.302 ( -0.000 23.741 -21.712) 32.172 ======================= Grid point 27 (16/75) ======================= q-point: (-0.16 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 17.155 -2.794 -6.183) 18.448 0.892 ( 13.576 3.385 -10.692) 17.610 1.667 ( -0.062 -2.362 0.451) 2.406 1.796 ( 22.871 15.015 -8.740) 28.721 2.301 ( 0.100 -0.547 -3.034) 3.084 2.309 ( 0.572 -0.392 -2.081) 2.193 2.574 ( 1.163 -1.996 3.884) 4.519 2.624 ( -3.496 -0.784 -0.982) 3.715 2.679 ( 5.089 -0.754 3.257) 6.089 3.269 ( -8.470 -13.136 8.635) 17.857 3.559 ( -6.148 -7.768 -4.749) 10.986 3.724 ( -10.270 -5.073 -9.111) 14.636 3.956 ( -2.649 9.199 7.465) 12.139 4.040 ( -3.673 9.133 4.981) 11.032 5.622 ( -0.751 0.738 -4.146) 4.278 5.706 ( 4.153 3.208 2.697) 5.900 5.823 ( 1.038 1.201 1.943) 2.509 5.881 ( 3.286 -2.180 -7.524) 8.495 6.070 ( 1.217 1.604 -9.365) 9.579 6.113 ( 1.267 0.465 9.401) 9.498 6.460 ( 2.106 0.359 -8.289) 8.560 6.866 ( 1.728 -0.718 -1.316) 2.288 6.935 ( 0.871 0.544 1.508) 1.824 7.009 ( 0.536 0.960 -1.205) 1.632 7.100 ( 5.452 2.284 -2.395) 6.378 7.855 ( -3.084 -1.075 3.814) 5.021 8.365 ( -9.028 -4.736 0.487) 10.206 8.588 ( 1.224 0.068 16.095) 16.142 13.134 ( -2.171 -4.285 -5.295) 7.149 13.332 ( 3.053 5.691 4.183) 7.694 14.740 ( 1.897 -0.012 2.145) 2.863 14.819 ( -3.217 3.307 -4.229) 6.259 14.913 ( 6.014 1.162 1.411) 6.285 15.147 ( -1.923 -1.628 -2.121) 3.294 15.218 ( 2.639 -3.396 -3.300) 5.421 15.949 ( -8.248 -2.630 -7.193) 11.255 ======================= Grid point 28 (17/75) ======================= q-point: (-0.16 -0.04 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 16.707 -3.850 -8.036) 18.934 1.242 ( 8.988 7.532 -5.880) 13.118 1.623 ( 1.479 -3.483 1.833) 4.204 2.180 ( -5.032 -0.615 4.775) 6.965 2.251 ( 0.313 -1.336 -4.668) 4.866 2.303 ( 3.175 -3.297 -1.036) 4.693 2.509 ( -1.216 -7.100 -3.836) 8.161 2.556 ( -1.923 0.049 0.716) 2.052 2.767 ( -8.338 -12.552 3.153) 15.395 2.924 ( 11.721 8.678 -4.094) 15.148 3.301 ( -12.269 -8.752 -0.997) 15.104 3.450 ( -0.050 1.683 0.783) 1.857 4.157 ( 1.273 8.467 7.050) 11.092 4.208 ( -1.073 9.684 0.839) 9.780 5.663 ( 1.418 2.504 -1.954) 3.478 5.781 ( -1.474 2.780 -4.091) 5.161 5.880 ( 0.998 -0.469 -2.840) 3.047 5.965 ( 5.941 2.011 4.283) 7.595 6.157 ( 2.617 -0.042 8.712) 9.097 6.178 ( 4.063 3.835 -3.761) 6.735 6.514 ( 2.247 0.350 -8.740) 9.031 6.890 ( 1.070 -0.144 -0.616) 1.243 6.924 ( 0.044 -1.278 1.249) 1.788 7.037 ( -0.182 0.441 -1.456) 1.532 7.248 ( 3.807 2.423 -1.425) 4.732 7.728 ( -5.837 -4.377 9.223) 11.759 8.069 ( -7.291 -5.110 -7.844) 11.865 8.533 ( -2.609 -2.448 9.054) 9.735 13.006 ( -1.976 -3.268 -7.168) 8.122 13.510 ( 1.450 6.460 8.415) 10.707 14.794 ( 0.821 1.016 -0.928) 1.602 14.833 ( -1.653 3.417 -5.177) 6.419 15.060 ( 5.649 -0.729 2.094) 6.068 15.066 ( -1.315 -1.032 -0.416) 1.723 15.176 ( 3.962 -6.532 -4.608) 8.922 15.798 ( -4.767 -0.175 2.283) 5.288 ======================= Grid point 29 (18/75) ======================= q-point: (-0.16 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 13.230 -6.164 -9.436) 17.380 1.495 ( 0.823 5.743 -2.583) 6.351 1.581 ( 1.774 -3.823 0.805) 4.290 1.966 ( -4.862 -3.962 8.548) 10.602 2.190 ( -1.216 -3.009 -6.597) 7.352 2.267 ( 0.996 -3.418 -0.289) 3.572 2.288 ( 0.603 -5.892 1.364) 6.078 2.546 ( -0.939 0.961 -1.513) 2.023 2.609 ( 2.288 -2.245 -3.146) 4.491 2.949 ( -7.132 -4.530 2.260) 8.746 3.255 ( 4.666 4.215 -2.603) 6.805 3.512 ( 0.063 2.383 3.538) 4.266 4.312 ( 0.231 4.357 1.231) 4.533 4.345 ( -3.174 7.204 1.628) 8.039 5.755 ( 1.098 2.877 -2.060) 3.705 5.797 ( -1.848 2.192 -3.355) 4.413 5.867 ( -0.130 -1.132 -4.911) 5.041 6.096 ( 4.357 -0.420 3.587) 5.659 6.181 ( 0.584 -0.698 9.400) 9.444 6.387 ( 4.952 4.423 7.895) 10.316 6.558 ( 1.403 0.184 -9.124) 9.233 6.878 ( -1.114 0.214 2.354) 2.613 6.939 ( 2.501 -0.632 -3.653) 4.472 7.018 ( -1.016 -0.346 -0.376) 1.137 7.329 ( 0.365 0.246 -0.737) 0.858 7.446 ( -6.451 -5.327 3.016) 8.893 7.942 ( -0.681 -1.129 -6.989) 7.112 8.438 ( -1.639 -1.514 6.076) 6.473 12.936 ( -0.631 -1.076 -7.330) 7.435 13.624 ( -1.792 4.728 11.601) 12.655 14.806 ( -3.815 3.862 -6.515) 8.480 14.867 ( 1.037 -0.263 -2.196) 2.443 15.021 ( -0.027 -0.642 0.088) 0.648 15.093 ( 2.385 -3.655 -2.916) 5.249 15.194 ( 8.790 -6.165 -1.470) 10.837 15.731 ( -3.343 1.565 7.118) 8.018 ======================= Grid point 33 (19/75) ======================= q-point: ( 0.45 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 0.000 6.236 8.296) 10.378 1.495 ( -0.000 -6.700 -9.425) 11.563 1.723 ( 0.000 11.843 8.908) 14.819 1.937 ( -0.000 -6.791 -13.170) 14.817 2.436 ( 0.000 2.067 2.181) 3.005 2.470 ( -0.000 -1.379 -1.152) 1.797 2.675 ( 0.000 7.211 12.202) 14.173 2.836 ( -0.000 -10.633 -5.589) 12.012 3.026 ( 0.000 5.774 1.212) 5.900 3.036 ( 0.000 6.696 -1.157) 6.795 3.253 ( 0.000 -4.245 5.628) 7.049 3.414 ( -0.000 -5.344 -10.508) 11.789 3.620 ( 0.000 -7.006 10.153) 12.336 3.773 ( -0.000 5.605 -5.947) 8.172 5.718 ( 0.000 0.719 6.635) 6.674 5.756 ( -0.000 -2.275 0.768) 2.401 5.758 ( -0.000 2.558 -1.551) 2.992 5.891 ( -0.000 0.508 -9.576) 9.589 6.177 ( 0.000 -3.773 5.366) 6.560 6.275 ( 0.000 8.435 -4.824) 9.717 6.715 ( 0.000 2.850 5.422) 6.125 6.808 ( -0.000 -2.245 -4.527) 5.053 7.017 ( 0.000 0.719 1.348) 1.527 7.035 ( -0.000 0.056 -0.262) 0.268 7.406 ( 0.000 5.866 6.546) 8.790 7.538 ( -0.000 -7.134 -7.613) 10.433 8.183 ( 0.000 -4.249 9.847) 10.725 8.367 ( -0.000 0.244 -9.795) 9.798 13.219 ( 0.000 -2.821 3.808) 4.739 13.255 ( 0.000 0.738 -0.162) 0.756 14.721 ( 0.000 -2.219 2.854) 3.615 14.790 ( -0.000 3.671 -4.496) 5.805 15.060 ( 0.000 -5.607 3.619) 6.674 15.150 ( -0.000 6.723 -5.969) 8.991 15.612 ( 0.000 12.039 2.062) 12.214 15.628 ( -0.000 -10.094 0.248) 10.098 ======================= Grid point 34 (20/75) ======================= q-point: (-0.55 -0.05 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -1.165 -9.590 -2.758) 10.047 1.423 ( 3.472 -3.650 -4.488) 6.747 1.768 ( -2.861 -3.748 -11.211) 12.162 1.949 ( 0.718 10.031 3.923) 10.795 2.434 ( -0.272 -1.659 -0.889) 1.902 2.443 ( -3.729 -3.262 0.731) 5.008 2.559 ( -4.749 -1.696 -0.408) 5.059 2.752 ( -7.227 4.623 4.189) 9.547 2.845 ( -2.198 -7.595 0.932) 7.962 3.050 ( 8.169 -9.810 -10.935) 16.809 3.240 ( -11.328 5.604 12.022) 17.443 3.402 ( -2.920 10.361 3.679) 11.376 3.781 ( 10.508 0.774 0.773) 10.565 4.000 ( 9.555 4.192 -1.311) 10.516 5.692 ( 2.117 -4.976 2.017) 5.771 5.761 ( 0.124 2.065 4.311) 4.782 5.829 ( 0.891 1.481 -0.561) 1.817 5.921 ( 0.900 1.510 -9.804) 9.960 6.163 ( 3.645 -0.328 -3.612) 5.142 6.417 ( -2.006 7.012 -7.929) 10.773 6.746 ( -0.354 -0.731 0.559) 0.986 6.767 ( 0.142 -0.180 -0.007) 0.229 7.001 ( -0.886 -1.642 -0.706) 1.995 7.044 ( 0.665 0.584 0.253) 0.921 7.363 ( -1.588 -7.664 -4.956) 9.264 7.491 ( -2.937 5.279 7.592) 9.702 8.111 ( 0.290 -2.627 11.206) 11.513 8.352 ( -0.857 -0.549 -4.685) 4.795 13.132 ( -1.561 -2.546 7.434) 8.011 13.276 ( 2.332 -1.906 -1.450) 3.343 14.699 ( 0.353 -1.030 1.766) 2.075 14.899 ( 1.700 2.069 -2.719) 3.816 14.971 ( 2.326 -1.574 0.186) 2.814 15.237 ( -1.203 3.205 -4.822) 5.913 15.431 ( -1.148 -8.231 -2.034) 8.556 15.851 ( -5.822 16.118 -0.888) 17.161 ======================= Grid point 35 (21/75) ======================= q-point: (-0.55 -0.05 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 6.030 -6.030 -5.974) 10.412 1.404 ( 4.395 -4.395 -12.147) 13.645 1.714 ( -0.506 0.506 -5.672) 5.717 2.162 ( -5.293 5.293 5.355) 9.204 2.206 ( 0.774 -0.774 -0.981) 1.470 2.416 ( 0.827 -0.827 -1.854) 2.192 2.608 ( -2.419 2.419 -0.784) 3.509 2.625 ( 3.636 -3.636 -2.410) 5.679 2.761 ( -9.046 9.046 5.104) 13.774 3.031 ( 11.048 -11.048 -14.517) 21.328 3.199 ( -7.043 7.043 21.928) 24.084 3.478 ( -6.088 6.088 1.143) 8.685 3.901 ( 2.425 -2.425 -0.365) 3.449 4.167 ( 3.249 -3.249 0.476) 4.619 5.655 ( 5.227 -5.227 3.706) 8.269 5.793 ( -1.032 1.032 2.285) 2.711 5.833 ( -0.590 0.590 -0.812) 1.164 5.966 ( -0.118 0.118 -9.045) 9.047 6.230 ( 1.698 -1.698 -8.520) 8.852 6.464 ( -4.728 4.728 -10.067) 12.085 6.724 ( 1.451 -1.451 -3.887) 4.395 6.777 ( -0.975 0.975 5.630) 5.796 6.964 ( 0.776 -0.776 -1.753) 2.068 7.060 ( 0.237 -0.237 0.301) 0.450 7.244 ( 2.836 -2.836 -1.832) 4.409 7.511 ( -4.628 4.628 7.869) 10.235 8.090 ( 1.268 -1.268 10.051) 10.210 8.333 ( -0.137 0.137 -1.941) 1.951 13.086 ( 0.769 -0.769 9.103) 9.168 13.277 ( 2.804 -2.804 -2.979) 4.959 14.691 ( 0.489 -0.489 1.521) 1.670 14.888 ( 1.341 -1.341 -0.450) 1.949 15.082 ( -1.748 1.748 1.169) 2.734 15.263 ( 5.143 -5.143 -9.791) 12.197 15.279 ( -1.572 1.572 -0.588) 2.300 15.967 ( -13.333 13.333 -2.156) 18.979 ======================= Grid point 38 (22/75) ======================= q-point: ( 0.45 -0.05 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( -11.683 2.161 7.323) 13.957 1.367 ( -14.561 -2.632 6.256) 16.065 1.627 ( 2.860 -0.941 1.069) 3.195 2.049 ( 4.115 1.565 -6.066) 7.495 2.386 ( -1.926 -0.664 3.198) 3.792 2.430 ( -5.341 -4.443 4.174) 8.105 2.548 ( 1.729 -1.818 0.087) 2.511 2.707 ( -7.412 -3.987 4.822) 9.700 2.865 ( -10.825 5.651 6.023) 13.616 2.949 ( 5.322 -9.835 -6.103) 12.740 3.429 ( 14.462 -7.113 -4.875) 16.838 3.481 ( 9.166 -5.596 -3.734) 11.370 3.810 ( -3.693 10.662 -3.963) 11.959 3.971 ( 5.151 12.610 1.234) 13.677 5.712 ( -0.480 0.902 4.084) 4.210 5.749 ( -2.641 2.844 0.781) 3.959 5.803 ( 1.214 1.175 0.864) 1.898 5.914 ( 1.091 1.335 -6.682) 6.900 6.113 ( -5.863 -0.258 1.214) 5.993 6.252 ( 2.286 0.337 9.057) 9.347 6.652 ( -2.969 0.087 6.491) 7.138 6.844 ( 1.365 0.120 -3.862) 4.098 6.973 ( -2.242 -1.266 1.882) 3.189 7.043 ( -0.069 1.031 0.592) 1.191 7.276 ( -5.883 -0.215 4.252) 7.262 7.640 ( 5.980 -2.959 -8.206) 10.576 8.259 ( 4.685 -1.856 5.187) 7.232 8.342 ( -1.493 -0.373 -13.259) 13.348 13.202 ( 0.278 -1.704 4.376) 4.704 13.278 ( -1.337 1.608 -5.690) 6.062 14.743 ( -2.880 1.243 -2.819) 4.217 14.830 ( 4.191 4.333 4.619) 7.594 15.002 ( -6.247 0.299 -3.177) 7.015 15.148 ( 3.868 -1.467 4.155) 5.864 15.381 ( -7.289 -3.582 3.623) 8.893 15.826 ( 11.675 -3.162 1.760) 12.222 ======================= Grid point 39 (23/75) ======================= q-point: ( 0.45 -0.05 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -7.493 7.493 10.516) 14.929 1.209 ( -7.194 7.194 9.452) 13.887 1.640 ( 1.505 -1.505 2.152) 3.027 2.157 ( -4.978 4.978 3.916) 8.056 2.253 ( 4.170 -4.170 -3.629) 6.924 2.360 ( -0.310 0.310 3.946) 3.971 2.575 ( -2.177 2.177 2.727) 4.113 2.601 ( 2.321 -2.321 -0.035) 3.283 2.810 ( -10.627 10.627 8.426) 17.230 2.867 ( 11.541 -11.541 -6.646) 17.622 3.488 ( 4.468 -4.468 0.266) 6.325 3.548 ( 13.688 -13.688 -10.954) 22.242 3.899 ( -6.766 6.766 -4.349) 10.510 4.170 ( -3.995 3.995 0.092) 5.650 5.733 ( -0.046 0.046 6.823) 6.824 5.735 ( -5.149 5.149 -4.777) 8.709 5.828 ( -0.797 0.797 -0.117) 1.133 5.950 ( 0.210 -0.210 -4.266) 4.277 6.059 ( -0.772 0.772 8.372) 8.443 6.275 ( 0.487 -0.487 9.818) 9.842 6.619 ( -1.509 1.509 6.820) 7.146 6.871 ( 0.878 -0.878 -4.090) 4.274 6.917 ( -0.931 0.931 3.022) 3.296 7.056 ( -0.716 0.716 0.849) 1.321 7.204 ( -3.472 3.472 2.269) 5.409 7.668 ( 5.022 -5.022 -8.666) 11.205 8.289 ( 3.819 -3.819 2.797) 6.082 8.317 ( -1.124 1.124 -14.024) 14.114 13.190 ( 1.116 -1.116 6.398) 6.590 13.270 ( -2.674 2.674 -10.303) 10.975 14.723 ( -1.702 1.702 -1.760) 2.982 14.905 ( -2.484 2.484 -2.107) 4.096 15.063 ( -2.952 2.952 11.286) 12.033 15.098 ( 1.968 -1.968 -0.682) 2.866 15.241 ( 1.930 -1.930 3.591) 4.511 15.922 ( 8.985 -8.985 2.449) 12.941 ======================= Grid point 41 (24/75) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 0.000 16.767 0.000) 16.767 0.441 ( 0.000 21.409 0.000) 21.409 0.756 ( 0.000 36.936 0.000) 36.936 1.703 ( -0.000 -1.116 -0.000) 1.116 2.270 ( 0.000 0.405 0.000) 0.405 2.270 ( 0.000 0.610 0.000) 0.610 2.605 ( 0.000 5.263 0.000) 5.263 2.691 ( -0.000 -2.446 -0.000) 2.446 2.746 ( -0.000 -1.646 -0.000) 1.646 3.667 ( 0.000 1.402 0.000) 1.402 3.774 ( -0.000 -6.659 -0.000) 6.659 3.818 ( -0.000 -5.020 -0.000) 5.020 3.839 ( -0.000 -0.342 -0.000) 0.342 4.102 ( -0.000 -11.373 -0.000) 11.373 5.596 ( -0.000 -1.289 -0.000) 1.289 5.602 ( 0.000 9.369 0.000) 9.369 5.767 ( -0.000 -1.024 -0.000) 1.024 5.794 ( 0.000 1.471 0.000) 1.471 5.949 ( -0.000 -0.252 -0.000) 0.252 6.260 ( 0.000 1.384 0.000) 1.384 6.271 ( -0.000 -0.091 -0.000) 0.091 6.835 ( 0.000 1.754 0.000) 1.754 6.870 ( 0.000 1.749 0.000) 1.749 6.943 ( 0.000 3.948 0.000) 3.948 7.008 ( -0.000 -0.221 -0.000) 0.221 7.929 ( -0.000 -1.592 -0.000) 1.592 8.605 ( -0.000 -5.991 -0.000) 5.991 8.846 ( -0.000 -1.905 -0.000) 1.905 13.188 ( -0.000 -0.894 -0.000) 0.894 13.214 ( 0.000 1.443 0.000) 1.443 14.730 ( 0.000 1.652 0.000) 1.652 14.806 ( -0.000 -2.230 -0.000) 2.230 14.808 ( 0.000 3.237 0.000) 3.237 15.160 ( -0.000 -1.357 -0.000) 1.357 15.180 ( 0.000 2.474 0.000) 2.474 15.932 ( -0.000 -2.387 -0.000) 2.387 ======================= Grid point 42 (25/75) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -8.908 21.066 0.000) 22.872 0.762 ( 8.294 13.426 0.000) 15.782 1.673 ( -2.623 1.682 -0.000) 3.116 1.715 ( 17.538 26.559 0.000) 31.827 2.265 ( -0.070 -1.623 -0.000) 1.625 2.290 ( 0.082 0.931 0.000) 0.935 2.613 ( -1.012 -3.211 -0.000) 3.367 2.621 ( -6.031 1.009 -0.000) 6.115 2.717 ( -1.697 2.460 0.000) 2.989 3.384 ( -14.243 -12.984 -0.000) 19.274 3.480 ( -6.667 -1.817 -0.000) 6.910 3.615 ( -4.974 -9.068 -0.000) 10.343 3.984 ( 9.718 0.878 0.000) 9.758 4.140 ( 12.982 -7.395 0.000) 14.940 5.586 ( 2.059 -0.778 0.000) 2.201 5.738 ( -1.144 -0.312 -0.000) 1.186 5.787 ( -1.431 8.527 0.000) 8.646 5.876 ( 3.011 4.370 0.000) 5.307 5.955 ( 1.729 0.192 0.000) 1.739 6.281 ( -0.451 1.823 0.000) 1.878 6.305 ( 0.857 1.813 0.000) 2.006 6.852 ( -1.373 2.280 0.000) 2.662 6.954 ( 2.356 2.197 0.000) 3.221 6.993 ( -0.474 -0.925 -0.000) 1.039 7.076 ( 2.858 5.282 0.000) 6.005 7.891 ( -0.012 -1.925 -0.000) 1.925 8.370 ( -5.869 -11.025 -0.000) 12.490 8.765 ( -2.276 -3.551 -0.000) 4.217 13.067 ( -5.164 -2.297 -0.000) 5.652 13.372 ( 7.948 2.821 0.000) 8.433 14.770 ( -0.542 2.702 0.000) 2.756 14.776 ( 1.678 -3.072 -0.000) 3.500 14.932 ( 1.350 6.660 0.000) 6.796 15.111 ( -0.864 -2.103 -0.000) 2.274 15.188 ( -4.057 2.688 -0.000) 4.867 15.873 ( 0.635 -3.810 -0.000) 3.862 ======================= Grid point 43 (26/75) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -6.324 18.008 0.000) 19.086 1.182 ( 9.486 9.414 0.000) 13.365 1.645 ( -5.702 3.905 -0.000) 6.911 2.180 ( -0.881 -5.479 -0.000) 5.549 2.261 ( 1.693 4.206 0.000) 4.534 2.282 ( -2.817 -0.559 -0.000) 2.872 2.469 ( -8.469 -0.457 -0.000) 8.482 2.561 ( 0.257 -1.002 -0.000) 1.034 2.804 ( -14.047 -11.581 -0.000) 18.206 2.886 ( 8.236 11.324 0.000) 14.002 3.283 ( -7.312 -10.336 -0.000) 12.661 3.456 ( 2.798 1.391 0.000) 3.124 4.208 ( 10.299 0.040 0.000) 10.299 4.240 ( 7.166 -2.507 0.000) 7.592 5.658 ( 4.486 0.816 0.000) 4.560 5.725 ( -0.579 1.028 0.000) 1.180 5.837 ( -1.862 1.244 -0.000) 2.239 6.048 ( 2.222 3.222 0.000) 3.914 6.113 ( 7.586 8.470 0.000) 11.371 6.324 ( -0.484 3.054 0.000) 3.092 6.353 ( 0.486 1.342 0.000) 1.427 6.875 ( -1.280 2.427 0.000) 2.743 6.950 ( -0.928 -1.749 -0.000) 1.980 7.017 ( 0.787 0.470 0.000) 0.917 7.234 ( 2.923 3.829 0.000) 4.817 7.865 ( 0.147 -0.513 -0.000) 0.534 7.945 ( -10.217 -13.864 -0.000) 17.222 8.624 ( -3.330 -4.231 -0.000) 5.384 12.934 ( -3.417 -1.736 -0.000) 3.833 13.595 ( 9.164 1.019 0.000) 9.221 14.744 ( 1.402 -3.007 -0.000) 3.318 14.816 ( -1.269 3.515 0.000) 3.737 15.057 ( -0.398 -1.752 -0.000) 1.797 15.090 ( -1.205 8.038 0.000) 8.128 15.128 ( -5.502 1.482 -0.000) 5.699 15.820 ( 1.592 -3.412 -0.000) 3.765 ======================= Grid point 44 (27/75) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -7.786 14.730 0.000) 16.661 1.468 ( 6.789 0.759 0.000) 6.831 1.591 ( -6.920 4.025 -0.000) 8.005 2.043 ( -2.636 -3.337 -0.000) 4.253 2.125 ( -5.076 -1.805 -0.000) 5.387 2.259 ( -0.585 0.163 -0.000) 0.607 2.312 ( -6.009 0.386 -0.000) 6.021 2.503 ( -1.018 -2.512 -0.000) 2.710 2.599 ( -0.343 2.185 0.000) 2.212 2.968 ( -4.120 -6.873 -0.000) 8.013 3.231 ( 4.572 5.107 0.000) 6.854 3.546 ( 2.232 0.747 0.000) 2.353 4.326 ( 3.634 -0.598 0.000) 3.683 4.361 ( 7.459 -3.366 0.000) 8.183 5.747 ( -0.240 1.297 0.000) 1.319 5.758 ( 3.542 -0.179 0.000) 3.546 5.815 ( -0.522 -0.484 -0.000) 0.712 6.127 ( -1.325 3.377 0.000) 3.627 6.372 ( 0.574 1.208 0.000) 1.337 6.374 ( -0.282 0.651 0.000) 0.709 6.473 ( 8.272 7.434 0.000) 11.121 6.893 ( -1.793 2.292 0.000) 2.910 6.903 ( -0.167 -1.292 -0.000) 1.303 7.013 ( -0.154 -0.702 -0.000) 0.719 7.322 ( 0.362 0.309 0.000) 0.476 7.480 ( -7.742 -9.166 -0.000) 11.998 7.871 ( -0.101 0.563 0.000) 0.572 8.496 ( -1.568 -2.346 -0.000) 2.822 12.866 ( -1.179 -0.454 -0.000) 1.263 13.746 ( 7.336 -3.282 0.000) 8.037 14.718 ( 1.759 -2.535 -0.000) 3.086 14.852 ( -2.393 3.407 0.000) 4.163 15.021 ( -1.176 -0.263 -0.000) 1.205 15.065 ( -3.163 1.730 -0.000) 3.605 15.189 ( -4.973 7.593 0.000) 9.076 15.798 ( 2.396 -2.893 -0.000) 3.756 ======================= Grid point 49 (28/75) ======================= q-point: (-0.33 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( -0.000 -11.258 -10.337) 15.284 1.079 ( -0.000 -16.566 -8.955) 18.831 1.690 ( 0.000 2.182 -1.026) 2.411 1.902 ( -0.000 -12.587 -16.181) 20.500 2.354 ( -0.000 -1.579 -3.209) 3.576 2.401 ( -0.000 -3.055 -4.002) 5.035 2.483 ( -0.000 -6.191 2.264) 6.592 2.593 ( 0.000 -8.712 5.807) 10.470 2.663 ( -0.000 2.893 -2.196) 3.632 3.274 ( 0.000 7.463 13.287) 15.239 3.485 ( 0.000 -5.428 10.309) 11.651 3.820 ( 0.000 6.988 1.120) 7.077 3.843 ( 0.000 6.606 -1.609) 6.799 3.995 ( 0.000 20.568 -3.779) 20.912 5.598 ( 0.000 -6.625 4.078) 7.779 5.748 ( -0.000 1.697 -9.115) 9.271 5.827 ( -0.000 1.873 -2.655) 3.249 5.940 ( 0.000 2.290 6.840) 7.213 6.016 ( -0.000 -2.462 -4.663) 5.273 6.279 ( -0.000 0.360 -13.917) 13.922 6.594 ( -0.000 -2.404 -6.560) 6.986 6.859 ( 0.000 0.668 2.295) 2.390 6.954 ( -0.000 -2.107 -2.342) 3.151 7.001 ( -0.000 -1.512 -0.096) 1.515 7.145 ( -0.000 -6.684 -3.862) 7.719 7.789 ( 0.000 5.443 5.390) 7.660 8.259 ( 0.000 -6.686 15.362) 16.754 8.375 ( 0.000 4.276 2.501) 4.954 13.172 ( 0.000 -2.519 3.736) 4.506 13.246 ( 0.000 -2.498 1.894) 3.135 14.736 ( 0.000 2.509 -0.763) 2.622 14.839 ( -0.000 1.360 -3.129) 3.411 14.881 ( -0.000 -3.188 -0.364) 3.209 15.219 ( -0.000 0.955 -2.790) 2.949 15.289 ( -0.000 -5.334 -1.219) 5.471 16.170 ( 0.000 17.632 -8.878) 19.741 ======================= Grid point 50 (29/75) ======================= q-point: (-0.33 -0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 4.692 -4.692 -13.734) 15.253 0.895 ( 8.673 -8.673 -13.322) 18.108 1.713 ( -2.036 2.036 -1.466) 3.231 1.760 ( 11.756 -11.756 -26.797) 31.535 2.336 ( 0.724 -0.724 -2.307) 2.524 2.339 ( -0.565 0.565 -0.737) 1.087 2.437 ( 3.612 -3.612 4.719) 6.955 2.490 ( 4.699 -4.699 5.756) 8.791 2.713 ( -2.084 2.084 -1.811) 3.459 3.229 ( -5.928 5.928 9.899) 12.972 3.540 ( 7.304 -7.304 16.090) 19.121 3.784 ( -8.027 8.027 -2.691) 11.666 4.022 ( 2.462 -2.462 -1.376) 3.744 4.258 ( -16.994 16.994 0.890) 24.050 5.516 ( 4.951 -4.951 4.470) 8.307 5.767 ( -1.181 1.181 -8.987) 9.140 5.842 ( -1.234 1.234 -2.926) 3.407 5.962 ( 1.097 -1.097 3.079) 3.448 6.027 ( -0.581 0.581 -5.025) 5.092 6.277 ( 0.367 -0.367 -14.945) 14.954 6.567 ( 0.936 -0.936 -6.578) 6.710 6.891 ( 0.361 -0.361 -2.851) 2.896 6.893 ( -0.156 0.156 2.235) 2.246 6.996 ( 1.929 -1.929 -0.234) 2.738 7.057 ( 3.353 -3.353 -3.204) 5.722 7.846 ( -3.405 3.405 4.278) 6.441 8.159 ( 6.963 -6.963 13.168) 16.443 8.419 ( -2.337 2.337 6.200) 7.026 13.162 ( 2.304 -2.304 5.879) 6.722 13.182 ( 1.838 -1.838 1.726) 3.120 14.758 ( -3.825 3.825 -1.841) 5.714 14.815 ( 1.702 -1.702 -0.074) 2.408 14.963 ( 1.794 -1.794 -6.359) 6.846 15.150 ( -0.592 0.592 0.611) 1.037 15.252 ( 1.680 -1.680 -1.486) 2.803 16.394 ( -13.874 13.874 -9.628) 21.855 ======================= Grid point 53 (30/75) ======================= q-point: (-0.33 -0.08 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 2.654 3.892 -6.137) 7.736 1.537 ( -1.437 1.400 6.398) 6.705 1.612 ( 13.256 -4.495 -11.306) 17.993 1.840 ( -9.541 -4.015 12.615) 16.318 2.390 ( -0.705 -4.833 -3.050) 5.759 2.406 ( 3.755 -8.837 -1.004) 9.654 2.438 ( -1.288 -6.483 -2.273) 6.989 2.505 ( -1.222 -1.795 2.933) 3.650 2.840 ( 7.555 -6.835 -9.290) 13.787 2.994 ( -11.496 -6.500 6.206) 14.592 3.237 ( 7.687 4.656 -5.891) 10.745 3.352 ( -4.227 3.882 6.118) 8.388 4.119 ( -5.115 11.771 0.364) 12.839 4.133 ( 3.696 10.389 1.856) 11.182 5.754 ( 0.513 2.709 -4.726) 5.471 5.814 ( -1.999 2.767 -2.554) 4.263 5.872 ( 0.980 3.919 1.594) 4.342 5.938 ( -0.171 1.855 6.325) 6.593 6.192 ( 4.649 -2.836 -0.809) 5.506 6.238 ( 1.349 -0.284 3.051) 3.348 6.706 ( 2.194 -0.128 -6.657) 7.010 6.809 ( -1.895 0.112 4.530) 4.912 7.005 ( 2.303 -0.480 -2.094) 3.150 7.029 ( -1.576 -0.348 0.385) 1.660 7.360 ( 3.378 -0.963 -3.552) 4.996 7.447 ( -5.687 -3.409 5.891) 8.869 8.142 ( -2.363 -1.897 -9.895) 10.349 8.325 ( -0.053 -1.869 9.487) 9.670 13.140 ( -1.402 -1.384 -10.474) 10.658 13.338 ( 0.088 2.065 10.305) 10.510 14.820 ( -4.638 4.173 -4.126) 7.480 14.866 ( 3.550 1.760 1.213) 4.144 15.042 ( -3.294 -0.275 -2.514) 4.153 15.113 ( 5.321 -0.946 4.252) 6.877 15.452 ( 9.610 -6.453 -6.833) 13.442 15.582 ( -7.484 -1.984 6.817) 10.315 ======================= Grid point 54 (31/75) ======================= q-point: ( 0.67 -0.08 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -6.740 6.740 1.291) 9.619 1.537 ( -2.162 2.162 3.882) 4.941 1.688 ( 1.792 -1.792 3.558) 4.368 1.788 ( 10.680 -10.680 -3.202) 15.439 2.200 ( 0.672 -0.672 -0.184) 0.969 2.365 ( 7.210 -7.210 -0.162) 10.198 2.413 ( 1.643 -1.643 -4.186) 4.788 2.513 ( 1.335 -1.335 3.926) 4.356 2.781 ( -2.201 2.201 4.465) 5.443 2.850 ( 7.217 -7.217 -12.393) 16.055 3.360 ( -4.923 4.923 7.889) 10.522 3.362 ( 0.514 -0.514 -3.558) 3.631 4.187 ( -8.245 8.245 0.824) 11.690 4.297 ( -2.720 2.720 -0.591) 3.891 5.801 ( -2.657 2.657 -4.194) 5.630 5.826 ( -2.194 2.194 -4.002) 5.064 5.899 ( -2.822 2.822 -1.894) 4.418 5.977 ( -0.742 0.742 8.662) 8.725 6.223 ( 6.641 -6.641 0.284) 9.397 6.245 ( 0.982 -0.982 11.205) 11.290 6.730 ( 0.874 -0.874 -6.698) 6.811 6.789 ( -1.246 1.246 4.713) 5.032 6.997 ( -0.747 0.747 0.758) 1.301 7.033 ( 1.298 -1.298 -1.618) 2.447 7.327 ( -1.209 1.209 -0.259) 1.730 7.391 ( 1.409 -1.409 -1.847) 2.717 8.099 ( 0.460 -0.460 -10.252) 10.272 8.299 ( 1.145 -1.145 7.665) 7.834 13.110 ( -0.418 0.418 -11.970) 11.984 13.359 ( -1.386 1.386 11.684) 11.847 14.809 ( -4.571 4.571 -3.135) 7.184 14.909 ( 0.760 -0.760 -2.001) 2.271 15.025 ( 0.207 -0.207 -0.593) 0.662 15.176 ( 2.799 -2.799 0.570) 4.000 15.454 ( -3.760 3.760 13.202) 14.233 15.499 ( 9.556 -9.556 -6.926) 15.186 ======================= Grid point 57 (32/75) ======================= q-point: ( 0.29 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 0.000 11.247 6.311) 12.897 1.289 ( 0.000 16.485 6.128) 17.588 1.719 ( -0.000 1.610 -7.014) 7.196 2.101 ( 0.000 15.903 -2.127) 16.044 2.318 ( 0.000 0.321 10.262) 10.267 2.338 ( 0.000 2.609 2.477) 3.598 2.557 ( -0.000 -2.815 0.250) 2.827 2.634 ( 0.000 7.252 -0.285) 7.257 2.880 ( 0.000 9.482 -3.109) 9.979 3.234 ( -0.000 -15.059 -7.282) 16.728 3.510 ( -0.000 -14.879 5.544) 15.878 3.609 ( -0.000 -10.289 5.889) 11.855 3.695 ( -0.000 -1.184 -5.753) 5.874 3.774 ( -0.000 0.184 -2.583) 2.590 5.593 ( 0.000 -0.274 4.797) 4.805 5.742 ( -0.000 2.434 -2.355) 3.386 5.816 ( -0.000 -0.488 -3.076) 3.114 5.990 ( 0.000 3.577 -1.087) 3.738 6.062 ( 0.000 0.578 9.188) 9.206 6.190 ( -0.000 6.646 -7.924) 10.342 6.523 ( 0.000 3.974 7.694) 8.660 6.903 ( -0.000 0.201 -2.943) 2.950 6.966 ( 0.000 1.969 0.777) 2.117 7.004 ( 0.000 0.578 1.829) 1.918 7.198 ( 0.000 5.639 3.669) 6.727 7.794 ( -0.000 -3.867 -5.352) 6.603 8.203 ( -0.000 -11.014 3.445) 11.540 8.589 ( -0.000 -1.876 -11.247) 11.403 13.187 ( 0.000 -2.466 5.218) 5.771 13.251 ( -0.000 0.460 -0.708) 0.845 14.720 ( 0.000 -2.535 2.217) 3.367 14.797 ( -0.000 3.550 -4.060) 5.393 15.085 ( 0.000 10.693 -4.909) 11.766 15.096 ( 0.000 -3.910 2.999) 4.928 15.356 ( 0.000 5.916 3.909) 7.091 15.785 ( -0.000 -8.770 3.807) 9.561 ======================= Grid point 58 (33/75) ======================= q-point: ( 0.29 -0.09 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 3.764 5.788 4.605) 8.299 1.521 ( -3.359 10.904 5.212) 12.544 1.730 ( -1.927 2.987 -12.058) 12.571 2.132 ( -4.001 -5.086 -9.233) 11.275 2.328 ( -2.408 3.929 11.297) 12.201 2.398 ( -0.397 1.786 5.018) 5.342 2.519 ( -0.085 -1.170 -0.790) 1.414 2.750 ( -14.262 -4.800 -3.375) 15.422 2.891 ( -8.293 5.015 3.443) 10.284 3.054 ( 1.241 10.430 4.081) 11.268 3.167 ( -3.781 -12.638 0.023) 13.191 3.380 ( 1.787 -3.231 -1.884) 4.145 3.848 ( 15.339 -6.077 -1.832) 16.600 3.960 ( 10.635 1.856 -1.746) 10.936 5.634 ( 2.198 1.787 3.564) 4.553 5.755 ( -0.549 -1.010 -1.005) 1.527 5.826 ( 1.959 -1.186 0.129) 2.294 6.047 ( 0.483 3.577 -6.211) 7.184 6.158 ( 5.130 3.657 0.516) 6.321 6.323 ( -2.564 8.275 -3.462) 9.329 6.592 ( -1.883 4.033 6.728) 8.067 6.880 ( -0.194 -2.080 -3.182) 3.807 6.988 ( -0.924 1.975 1.109) 2.446 7.024 ( 0.042 0.067 1.099) 1.101 7.301 ( 0.211 3.849 3.486) 5.197 7.660 ( -2.769 -8.508 -8.436) 12.297 7.995 ( -1.083 -5.529 9.272) 10.850 8.512 ( -1.381 -3.743 -6.595) 7.708 13.050 ( -4.722 -2.042 5.796) 7.750 13.348 ( 7.389 -2.264 -1.457) 7.864 14.692 ( 1.006 -1.925 2.118) 3.034 14.884 ( 0.457 4.178 -3.015) 5.172 15.016 ( 0.235 -3.442 1.063) 3.611 15.239 ( -2.869 5.208 -4.752) 7.611 15.489 ( -5.475 13.555 3.786) 15.101 15.642 ( 2.204 -6.905 -0.550) 7.269 ======================= Grid point 59 (34/75) ======================= q-point: (-0.71 -0.09 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 3.289 -5.336 0.414) 6.282 1.635 ( 0.838 4.524 -6.285) 7.789 1.773 ( -7.136 5.650 -1.632) 9.247 1.986 ( -1.215 2.260 -7.543) 7.968 2.259 ( -7.103 -3.825 4.267) 9.127 2.410 ( -4.050 4.534 4.192) 7.385 2.455 ( -1.824 3.307 2.938) 4.785 2.566 ( -4.793 2.712 -0.407) 5.522 2.740 ( -5.343 1.999 9.500) 11.081 2.855 ( -3.865 -8.024 -0.891) 8.951 3.309 ( 0.928 6.740 1.662) 7.004 3.420 ( 3.831 -2.694 -7.760) 9.064 3.996 ( 11.731 -7.557 0.133) 13.955 4.186 ( 7.569 -0.095 0.041) 7.570 5.712 ( 2.951 -3.134 2.004) 4.749 5.718 ( 1.759 -0.235 1.247) 2.169 5.826 ( -0.474 0.113 1.296) 1.384 6.150 ( 1.645 2.565 -11.564) 11.959 6.360 ( 4.806 3.473 -5.577) 8.140 6.412 ( -6.412 9.089 -1.922) 11.288 6.603 ( -1.905 1.578 8.592) 8.941 6.836 ( 0.668 -2.065 -2.563) 3.359 6.995 ( -0.053 -0.856 0.186) 0.877 7.021 ( -1.282 1.924 1.625) 2.826 7.336 ( -1.987 -1.722 1.656) 3.107 7.400 ( -1.918 -4.752 -1.574) 5.360 7.950 ( 0.091 0.052 6.360) 6.361 8.417 ( -0.323 -2.877 -3.562) 4.590 12.952 ( -1.869 -0.720 6.193) 6.509 13.422 ( 6.875 -4.990 -3.480) 9.180 14.676 ( 1.058 -1.608 2.338) 3.029 14.928 ( -0.821 0.470 -1.872) 2.098 15.013 ( 0.865 1.351 1.029) 1.906 15.229 ( -3.770 2.573 0.687) 4.615 15.547 ( 4.412 -5.921 -5.755) 9.361 15.667 ( -11.335 15.627 0.918) 19.327 ======================= Grid point 65 (35/75) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( -0.000 0.000 -16.548) 16.548 0.302 ( -0.000 0.000 -16.548) 16.548 0.756 ( -0.000 0.000 -40.493) 40.493 1.737 ( -0.000 0.000 -1.603) 1.603 2.280 ( -0.000 0.000 -1.649) 1.649 2.280 ( -0.000 0.000 -1.649) 1.649 2.498 ( 0.000 -0.000 5.138) 5.138 2.498 ( 0.000 -0.000 5.138) 5.138 2.731 ( -0.000 0.000 -1.474) 1.474 3.551 ( 0.000 -0.000 9.033) 9.033 3.551 ( 0.000 -0.000 9.033) 9.033 3.900 ( -0.000 0.000 -4.252) 4.252 3.900 ( -0.000 0.000 -4.252) 4.252 4.969 ( 0.000 -0.000 8.209) 8.209 5.468 ( 0.000 -0.000 2.699) 2.699 5.658 ( -0.000 0.000 -5.052) 5.052 5.807 ( -0.000 0.000 -2.827) 2.827 5.807 ( -0.000 0.000 -2.827) 2.827 6.031 ( -0.000 0.000 -8.591) 8.591 6.154 ( 0.000 -0.000 5.324) 5.324 6.416 ( -0.000 0.000 -7.681) 7.681 6.837 ( -0.000 0.000 -2.073) 2.073 6.837 ( -0.000 0.000 -2.073) 2.073 6.923 ( -0.000 0.000 -2.316) 2.316 6.995 ( 0.000 -0.000 1.595) 1.595 7.938 ( 0.000 -0.000 0.800) 0.800 7.938 ( 0.000 -0.000 0.800) 0.800 8.616 ( 0.000 -0.000 5.408) 5.408 13.173 ( 0.000 -0.000 2.522) 2.522 13.173 ( 0.000 -0.000 2.522) 2.522 14.774 ( 0.000 -0.000 0.150) 0.150 14.858 ( -0.000 0.000 -2.779) 2.779 14.858 ( -0.000 0.000 -2.779) 2.779 15.159 ( -0.000 0.000 -0.567) 0.567 15.166 ( 0.000 -0.000 0.834) 0.834 16.777 ( -0.000 0.000 -0.632) 0.632 ======================= Grid point 67 (36/75) ======================= q-point: (-0.10 -0.10 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 181 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 7.325 7.325 -9.418) 14.000 1.047 ( 9.687 9.687 -7.573) 15.653 1.623 ( -1.433 -1.433 -0.169) 2.034 2.089 ( 11.865 11.865 -2.690) 16.994 2.287 ( -1.017 -1.017 -3.390) 3.683 2.287 ( -1.667 -1.667 0.442) 2.399 2.533 ( -1.683 -1.683 -1.605) 2.870 2.597 ( -1.888 -1.888 -0.717) 2.764 2.726 ( 6.331 6.331 -1.274) 9.043 3.002 ( -13.256 -13.256 7.112) 20.051 3.464 ( -1.941 -1.941 -2.211) 3.525 3.544 ( -11.238 -11.238 -5.728) 16.894 4.104 ( 4.705 4.705 10.203) 12.180 4.177 ( 4.120 4.120 2.855) 6.489 5.639 ( 0.927 0.927 -2.562) 2.878 5.796 ( 3.381 3.381 0.288) 4.791 5.840 ( -0.275 -0.275 -9.817) 9.824 5.864 ( 3.071 3.071 5.156) 6.741 6.113 ( 2.568 2.568 -7.642) 8.461 6.125 ( 0.876 0.876 9.117) 9.200 6.477 ( 1.334 1.334 -8.503) 8.709 6.865 ( 0.712 0.712 -2.237) 2.453 6.935 ( -0.474 -0.474 2.965) 3.040 7.030 ( 0.831 0.831 -1.890) 2.226 7.166 ( 3.987 3.987 -1.620) 5.867 7.814 ( -3.011 -3.011 6.502) 7.772 8.233 ( -7.969 -7.969 -2.980) 11.657 8.575 ( -1.402 -1.402 12.377) 12.535 13.057 ( -3.166 -3.166 -6.942) 8.261 13.443 ( 4.876 4.876 7.612) 10.271 14.753 ( 1.447 1.447 1.484) 2.528 14.873 ( 0.453 0.453 -8.353) 8.377 14.952 ( 3.419 3.419 2.478) 5.434 15.105 ( -1.982 -1.982 -0.145) 2.806 15.159 ( -1.746 -1.746 -4.314) 4.970 15.883 ( -3.730 -3.730 -1.589) 5.509 ======================= Grid point 68 (37/75) ======================= q-point: (-0.10 -0.10 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 5.716 5.716 -10.572) 13.308 1.403 ( 7.279 7.279 -3.371) 10.833 1.572 ( -1.165 -1.165 -0.686) 1.784 2.112 ( -6.972 -6.972 6.327) 11.715 2.215 ( -1.959 -1.959 -6.392) 6.966 2.251 ( -0.226 -0.226 2.021) 2.046 2.364 ( -6.751 -6.751 -1.127) 9.614 2.560 ( 0.095 0.095 1.199) 1.206 2.604 ( -3.169 -3.169 -2.465) 5.115 3.109 ( 0.435 0.435 -0.887) 1.080 3.122 ( -0.621 -0.621 -1.589) 1.816 3.491 ( 1.841 1.841 2.302) 3.476 4.275 ( 3.505 3.505 4.233) 6.518 4.344 ( 3.472 3.472 1.237) 5.063 5.715 ( 2.550 2.550 -1.836) 4.046 5.840 ( 0.068 0.068 -2.513) 2.515 5.841 ( 0.040 0.040 -7.855) 7.855 6.029 ( 3.114 3.114 5.451) 7.008 6.164 ( 0.884 0.884 9.566) 9.647 6.274 ( 5.459 5.459 1.685) 7.903 6.531 ( 1.234 1.234 -8.982) 9.150 6.899 ( 0.993 0.993 -3.306) 3.592 6.900 ( -0.893 -0.893 2.732) 3.010 7.035 ( -0.570 -0.570 -0.947) 1.243 7.298 ( 2.261 2.261 -0.781) 3.291 7.602 ( -7.738 -7.738 7.884) 13.487 7.980 ( -3.255 -3.255 -8.652) 9.800 8.481 ( -2.529 -2.529 7.513) 8.320 12.958 ( -1.629 -1.629 -7.464) 7.812 13.611 ( 3.054 3.054 11.952) 12.708 14.811 ( 1.126 1.126 -0.651) 1.720 14.895 ( 0.559 0.559 -13.240) 13.264 15.019 ( -1.496 -1.496 1.851) 2.811 15.076 ( 0.137 0.137 -0.230) 0.300 15.088 ( 0.467 0.467 -0.933) 1.144 15.781 ( -1.612 -1.612 5.377) 5.840 ======================= Grid point 69 (38/75) ======================= q-point: (-0.10 -0.10 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 0.000 0.000 -11.015) 11.015 1.539 ( 0.000 0.000 -2.008) 2.008 1.567 ( 0.000 0.000 -1.563) 1.563 1.910 ( 0.000 0.000 7.856) 7.856 2.169 ( 0.000 0.000 -7.887) 7.887 2.219 ( 0.000 0.000 2.483) 2.483 2.235 ( 0.000 0.000 1.880) 1.880 2.567 ( 0.000 0.000 -6.516) 6.516 2.579 ( 0.000 0.000 2.212) 2.212 2.899 ( 0.000 0.000 2.596) 2.596 3.300 ( -0.000 -0.000 -2.227) 2.227 3.537 ( 0.000 0.000 3.357) 3.357 4.355 ( 0.000 0.000 0.443) 0.443 4.420 ( 0.000 0.000 1.850) 1.850 5.803 ( 0.000 0.000 -6.171) 6.171 5.818 ( 0.000 0.000 -2.434) 2.434 5.838 ( 0.000 0.000 -3.192) 3.192 6.085 ( 0.000 0.000 2.965) 2.965 6.184 ( 0.000 0.000 10.089) 10.089 6.436 ( -0.000 -0.000 11.866) 11.866 6.561 ( 0.000 0.000 -9.175) 9.175 6.881 ( 0.000 0.000 2.209) 2.209 6.936 ( 0.000 0.000 -4.419) 4.419 7.013 ( 0.000 0.000 -0.196) 0.196 7.320 ( 0.000 0.000 -1.017) 1.017 7.394 ( 0.000 0.000 0.814) 0.814 7.929 ( 0.000 0.000 -6.284) 6.284 8.421 ( 0.000 0.000 6.058) 6.058 12.925 ( 0.000 0.000 -7.475) 7.475 13.674 ( 0.000 0.000 13.903) 13.903 14.833 ( 0.000 0.000 -1.423) 1.423 14.908 ( 0.000 0.000 -15.461) 15.461 14.983 ( 0.000 0.000 1.593) 1.593 15.046 ( 0.000 0.000 -0.923) 0.923 15.136 ( 0.000 0.000 0.357) 0.357 15.747 ( 0.000 0.000 8.051) 8.051 ======================= Grid point 74 (39/75) ======================= q-point: (-0.49 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -0.000 -9.102 -10.822) 14.141 1.367 ( 0.000 -2.965 4.590) 5.464 1.806 ( -0.000 -4.988 -13.079) 13.998 1.935 ( 0.000 8.486 4.221) 9.477 2.435 ( -0.000 -1.968 -1.660) 2.575 2.466 ( 0.000 0.069 1.837) 1.838 2.659 ( -0.000 -6.489 -0.945) 6.558 2.826 ( 0.000 4.179 12.325) 13.015 2.843 ( -0.000 -12.031 -4.307) 12.778 2.955 ( -0.000 -8.474 -11.009) 13.893 3.381 ( 0.000 -0.532 10.247) 10.261 3.535 ( 0.000 14.056 -0.225) 14.058 3.567 ( 0.000 7.905 7.002) 10.560 3.883 ( -0.000 5.308 -3.706) 6.474 5.669 ( -0.000 -5.843 1.794) 6.112 5.764 ( 0.000 3.071 6.041) 6.776 5.816 ( -0.000 3.260 -3.092) 4.493 5.915 ( -0.000 1.717 -10.905) 11.040 6.118 ( -0.000 -1.740 -0.943) 1.979 6.436 ( -0.000 7.122 -8.856) 11.364 6.754 ( -0.000 -2.917 -4.729) 5.556 6.762 ( 0.000 1.799 4.379) 4.735 7.021 ( 0.000 -0.376 0.737) 0.828 7.026 ( -0.000 -0.918 -1.358) 1.639 7.381 ( -0.000 -8.297 -5.614) 10.017 7.525 ( 0.000 6.146 8.047) 10.126 8.106 ( 0.000 -3.498 11.592) 12.108 8.360 ( -0.000 -0.886 -4.324) 4.414 13.156 ( 0.000 -3.217 4.463) 5.501 13.244 ( 0.000 -1.917 2.755) 3.356 14.703 ( 0.000 0.673 0.823) 1.063 14.867 ( -0.000 3.585 -5.092) 6.227 14.951 ( -0.000 -4.733 1.529) 4.974 15.251 ( -0.000 3.009 -4.856) 5.713 15.444 ( -0.000 -8.145 -0.381) 8.153 15.913 ( 0.000 17.478 -1.863) 17.577 ======================= Grid point 75 (40/75) ======================= q-point: (-0.49 -0.11 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -1.936 -9.221 -8.570) 12.737 1.310 ( 5.052 -6.821 -12.127) 14.802 1.734 ( -1.287 -0.248 -5.348) 5.506 2.105 ( 3.557 5.326 0.863) 6.462 2.331 ( -6.348 -5.958 2.272) 8.997 2.400 ( 0.699 -1.738 -1.987) 2.731 2.536 ( 2.819 -3.884 -1.096) 4.923 2.665 ( -1.047 -4.288 -3.729) 5.778 2.804 ( 9.408 -8.902 -12.177) 17.778 2.943 ( -6.926 5.551 7.778) 11.802 3.282 ( -1.013 -1.235 18.690) 18.758 3.623 ( -8.464 10.648 0.641) 13.618 3.896 ( -0.572 9.481 2.444) 9.808 4.067 ( 5.665 2.406 -0.029) 6.155 5.562 ( 3.544 -7.054 3.825) 8.772 5.821 ( -1.657 3.691 1.737) 4.403 5.865 ( -2.081 2.086 -2.417) 3.811 5.957 ( 0.751 1.675 -10.198) 10.362 6.161 ( 4.503 -0.526 -5.992) 7.514 6.532 ( -2.007 4.199 -13.730) 14.497 6.703 ( 0.577 -2.097 -4.452) 4.955 6.790 ( -0.259 1.322 5.329) 5.497 6.965 ( -0.985 -1.759 -1.664) 2.615 7.041 ( 1.642 -0.917 -0.400) 1.923 7.214 ( 0.355 -6.544 -2.994) 7.205 7.609 ( -4.533 6.433 8.742) 11.763 8.056 ( 1.919 -3.031 9.457) 10.115 8.332 ( 0.179 -1.479 1.089) 1.845 13.083 ( -0.515 -2.100 6.763) 7.101 13.216 ( 2.985 -3.872 1.464) 5.103 14.713 ( -2.506 2.418 -0.334) 3.498 14.868 ( 0.629 -2.410 -1.007) 2.686 15.025 ( 5.904 4.247 -2.925) 7.839 15.238 ( -1.941 -4.990 -4.044) 6.709 15.303 ( -0.279 -2.462 -0.312) 2.498 16.201 ( -8.901 17.558 -4.401) 20.172 ======================= Grid point 79 (41/75) ======================= q-point: ( 0.51 -0.11 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -14.429 0.942 8.747) 16.900 1.370 ( -8.444 3.605 6.997) 11.543 1.608 ( 1.908 -0.873 1.522) 2.592 2.063 ( 10.278 -0.925 -7.169) 12.565 2.300 ( -5.006 -6.892 0.134) 8.519 2.372 ( -1.057 -0.873 5.468) 5.638 2.534 ( 3.792 -0.915 -1.294) 4.110 2.573 ( 4.931 -9.191 1.485) 10.536 2.733 ( -1.372 -6.793 0.772) 6.973 3.042 ( -11.238 9.134 8.543) 16.814 3.256 ( 14.134 -10.224 -7.524) 18.997 3.421 ( 2.876 -0.203 -2.376) 3.736 4.029 ( -5.814 10.091 -4.850) 12.616 4.195 ( 1.453 8.931 -0.578) 9.067 5.740 ( -0.706 2.023 5.796) 6.179 5.823 ( -2.904 3.851 -5.196) 7.089 5.843 ( -0.311 2.962 2.172) 3.686 5.943 ( 0.314 1.242 -4.584) 4.760 6.094 ( -3.435 -1.648 5.115) 6.378 6.255 ( 1.443 -0.278 4.651) 4.878 6.659 ( -2.293 0.640 6.860) 7.261 6.844 ( 1.562 -0.223 -4.216) 4.502 6.954 ( -2.394 -0.408 2.634) 3.583 7.055 ( 0.735 0.137 0.379) 0.838 7.283 ( -4.048 1.060 2.300) 4.776 7.561 ( 5.483 -4.527 -8.425) 11.025 8.207 ( 3.901 -3.062 7.031) 8.604 8.327 ( -0.020 -1.098 -12.214) 12.264 13.166 ( 1.204 -1.638 9.168) 9.390 13.318 ( -1.808 2.181 -11.454) 11.799 14.779 ( -3.650 2.135 -1.632) 4.533 14.926 ( 3.190 4.339 1.191) 5.516 15.022 ( -1.881 1.854 -0.619) 2.712 15.114 ( 2.757 -1.208 5.336) 6.126 15.281 ( -6.674 -6.004 6.391) 11.020 15.745 ( 8.418 -4.571 -3.104) 10.070 ======================= Grid point 82 (42/75) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 0.000 14.947 0.000) 14.947 0.859 ( 0.000 19.680 0.000) 19.680 1.483 ( 0.000 34.501 0.000) 34.501 1.707 ( 0.000 2.205 0.000) 2.205 2.265 ( -0.000 -1.375 -0.000) 1.375 2.288 ( 0.000 1.147 0.000) 1.147 2.624 ( -0.000 -3.846 -0.000) 3.846 2.699 ( -0.000 -2.849 -0.000) 2.849 2.742 ( 0.000 7.886 0.000) 7.886 3.582 ( -0.000 -12.053 -0.000) 12.053 3.671 ( -0.000 -9.302 -0.000) 9.302 3.706 ( 0.000 2.324 0.000) 2.324 3.827 ( -0.000 -1.021 -0.000) 1.021 3.828 ( -0.000 -14.557 -0.000) 14.557 5.566 ( -0.000 -1.459 -0.000) 1.459 5.753 ( -0.000 -0.092 -0.000) 0.092 5.812 ( 0.000 10.172 0.000) 10.172 5.844 ( 0.000 3.497 0.000) 3.497 5.935 ( -0.000 -1.380 -0.000) 1.380 6.289 ( 0.000 2.425 0.000) 2.425 6.296 ( 0.000 2.049 0.000) 2.049 6.883 ( 0.000 2.866 0.000) 2.866 6.914 ( 0.000 2.440 0.000) 2.440 6.998 ( -0.000 -0.830 -0.000) 0.830 7.045 ( 0.000 5.724 0.000) 5.724 7.888 ( -0.000 -2.228 -0.000) 2.228 8.430 ( -0.000 -11.092 -0.000) 11.092 8.790 ( -0.000 -3.559 -0.000) 3.559 13.163 ( -0.000 -1.597 -0.000) 1.597 13.245 ( 0.000 1.327 0.000) 1.327 14.752 ( -0.000 -2.839 -0.000) 2.839 14.778 ( 0.000 2.942 0.000) 2.942 14.919 ( 0.000 8.113 0.000) 8.113 15.120 ( -0.000 -2.469 -0.000) 2.469 15.241 ( 0.000 3.267 0.000) 3.267 15.861 ( -0.000 -4.673 -0.000) 4.673 ======================= Grid point 83 (43/75) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 6.494 11.044 0.000) 12.811 1.125 ( -8.676 19.290 0.000) 21.151 1.759 ( -4.674 7.124 0.000) 8.520 2.187 ( 5.311 16.975 0.000) 17.786 2.191 ( -0.311 -5.782 -0.000) 5.790 2.311 ( -0.557 1.112 0.000) 1.244 2.558 ( 0.089 -2.008 -0.000) 2.010 2.624 ( -4.430 2.786 -0.000) 5.234 2.832 ( -4.180 7.349 0.000) 8.454 3.109 ( -14.760 -13.786 -0.000) 20.197 3.404 ( -4.414 -11.503 -0.000) 12.321 3.434 ( -2.136 -2.691 -0.000) 3.435 3.965 ( 12.702 -2.747 0.000) 12.996 4.014 ( 14.828 -4.253 0.000) 15.426 5.579 ( 2.939 0.202 0.000) 2.946 5.748 ( -1.532 1.441 0.000) 2.103 5.872 ( -1.295 -1.305 -0.000) 1.839 5.988 ( 4.692 6.595 0.000) 8.093 6.005 ( 1.711 5.573 0.000) 5.829 6.344 ( 0.381 2.004 0.000) 2.040 6.356 ( -2.225 5.656 0.000) 6.078 6.910 ( -2.016 3.192 0.000) 3.775 6.965 ( -0.555 -1.901 -0.000) 1.980 6.992 ( 1.575 1.444 0.000) 2.137 7.182 ( 2.030 4.903 0.000) 5.306 7.857 ( 0.620 -1.217 -0.000) 1.366 8.109 ( -5.646 -14.452 -0.000) 15.515 8.681 ( -2.147 -4.691 -0.000) 5.159 13.026 ( -5.683 -1.780 -0.000) 5.955 13.398 ( 9.693 -0.355 0.000) 9.700 14.714 ( 1.312 -2.762 -0.000) 3.058 14.838 ( -0.740 3.784 0.000) 3.855 15.062 ( -0.109 -2.697 -0.000) 2.699 15.125 ( -1.815 12.757 0.000) 12.886 15.244 ( -5.200 2.645 -0.000) 5.834 15.776 ( 2.440 -5.716 -0.000) 6.215 ======================= Grid point 84 (44/75) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 7.321 3.246 0.000) 8.009 1.332 ( -8.416 18.176 0.000) 20.029 1.772 ( -9.989 7.878 -0.000) 12.721 2.058 ( 0.190 -5.324 -0.000) 5.328 2.258 ( -5.714 -1.892 -0.000) 6.019 2.277 ( -1.189 -0.421 -0.000) 1.261 2.501 ( -12.704 2.645 -0.000) 12.976 2.532 ( -0.775 -2.683 -0.000) 2.792 2.647 ( -6.306 -3.039 -0.000) 7.000 3.069 ( -5.298 -10.548 -0.000) 11.803 3.114 ( 6.346 10.168 0.000) 11.986 3.484 ( 3.831 1.292 0.000) 4.043 4.150 ( 12.858 -5.631 0.000) 14.036 4.200 ( 9.077 -1.203 0.000) 9.157 5.673 ( 4.294 0.720 0.000) 4.354 5.759 ( -1.144 2.263 0.000) 2.536 5.814 ( 0.765 -3.512 -0.000) 3.595 6.149 ( -0.126 7.029 0.000) 7.030 6.290 ( 8.942 8.335 0.000) 12.224 6.381 ( -0.255 1.387 0.000) 1.410 6.396 ( -3.637 3.793 0.000) 5.255 6.908 ( -0.367 -2.307 -0.000) 2.336 6.935 ( -2.156 3.291 0.000) 3.934 7.015 ( 0.038 -0.610 -0.000) 0.611 7.298 ( 1.627 2.308 0.000) 2.823 7.658 ( -8.646 -13.920 -0.000) 16.387 7.867 ( 0.603 0.672 0.000) 0.903 8.537 ( -2.218 -4.303 -0.000) 4.841 12.907 ( -3.064 -0.987 -0.000) 3.219 13.563 ( 10.083 -3.909 0.000) 10.814 14.686 ( 1.211 -2.462 -0.000) 2.744 14.894 ( -1.580 3.766 0.000) 4.084 15.021 ( 0.566 -1.722 -0.000) 1.813 15.169 ( -6.089 2.311 -0.000) 6.513 15.319 ( -7.172 14.570 0.000) 16.240 15.731 ( 4.042 -5.374 -0.000) 6.724 ======================= Grid point 85 (45/75) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 5.476 -5.476 -0.000) 7.744 1.466 ( -13.931 13.931 0.000) 19.701 1.711 ( -7.630 7.630 0.000) 10.790 2.059 ( -2.393 2.393 0.000) 3.384 2.091 ( 0.100 -0.100 -0.000) 0.142 2.320 ( -3.891 3.891 0.000) 5.503 2.328 ( -3.572 3.572 0.000) 5.052 2.466 ( 1.138 -1.138 -0.000) 1.609 2.651 ( -2.201 2.201 0.000) 3.113 2.861 ( 3.010 -3.010 -0.000) 4.256 3.290 ( -1.096 1.096 0.000) 1.550 3.540 ( 1.295 -1.295 -0.000) 1.831 4.227 ( 9.581 -9.581 -0.000) 13.549 4.293 ( 3.084 -3.084 -0.000) 4.361 5.734 ( 1.940 -1.940 -0.000) 2.744 5.776 ( -1.570 1.570 0.000) 2.220 5.779 ( 2.956 -2.956 -0.000) 4.181 6.242 ( -7.642 7.642 0.000) 10.807 6.382 ( -0.057 0.057 0.000) 0.081 6.390 ( -0.895 0.895 0.000) 1.266 6.538 ( 1.898 -1.898 -0.000) 2.684 6.878 ( 1.080 -1.080 -0.000) 1.528 6.948 ( -2.888 2.888 0.000) 4.084 7.000 ( 0.489 -0.489 -0.000) 0.691 7.302 ( 0.476 -0.476 -0.000) 0.673 7.391 ( 0.540 -0.540 -0.000) 0.764 7.885 ( -0.668 0.668 0.000) 0.945 8.462 ( 1.078 -1.078 -0.000) 1.524 12.866 ( -0.570 0.570 0.000) 0.806 13.627 ( 7.763 -7.763 -0.000) 10.978 14.671 ( 1.781 -1.781 -0.000) 2.518 14.917 ( -2.784 2.784 0.000) 3.938 15.010 ( 0.790 -0.790 -0.000) 1.117 15.127 ( -4.067 4.067 0.000) 5.751 15.398 ( -12.454 12.454 0.000) 17.613 15.718 ( 4.947 -4.947 -0.000) 6.995 ======================= Grid point 91 (46/75) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( -0.000 -8.629 -14.304) 16.705 0.767 ( -0.000 -13.188 -13.730) 19.037 1.625 ( -0.000 -11.981 -33.072) 35.175 1.738 ( 0.000 2.429 -1.339) 2.774 2.329 ( -0.000 -0.962 -2.332) 2.522 2.348 ( -0.000 -2.232 -3.448) 4.108 2.405 ( 0.000 -2.635 8.096) 8.514 2.432 ( 0.000 -5.962 8.008) 9.983 2.734 ( -0.000 2.901 -1.846) 3.438 3.355 ( 0.000 0.907 13.418) 13.449 3.391 ( 0.000 -3.522 11.369) 11.902 3.930 ( 0.000 3.740 -1.943) 4.214 3.934 ( -0.000 3.174 -3.060) 4.409 4.460 ( 0.000 22.807 5.240) 23.401 5.464 ( 0.000 -5.624 4.396) 7.138 5.780 ( -0.000 1.281 -9.396) 9.483 5.863 ( -0.000 1.531 -4.305) 4.569 5.931 ( -0.000 -2.968 -0.684) 3.046 6.038 ( 0.000 3.260 -0.107) 3.262 6.272 ( -0.000 -0.730 -15.591) 15.608 6.559 ( -0.000 -1.048 -6.529) 6.613 6.873 ( 0.000 0.820 -0.245) 0.856 6.912 ( -0.000 -1.983 -2.483) 3.178 6.967 ( 0.000 -1.644 1.575) 2.277 7.026 ( -0.000 -4.550 -3.350) 5.650 7.882 ( 0.000 3.459 2.587) 4.319 8.069 ( 0.000 -11.210 10.110) 15.096 8.443 ( 0.000 2.341 8.306) 8.629 13.128 ( 0.000 -1.638 3.988) 4.312 13.167 ( 0.000 -4.496 4.182) 6.140 14.798 ( -0.000 -2.054 -0.300) 2.076 14.832 ( 0.000 6.360 -3.362) 7.194 14.905 ( -0.000 1.929 -4.469) 4.868 15.198 ( -0.000 -2.871 -0.380) 2.896 15.202 ( -0.000 -3.203 -0.340) 3.221 16.558 ( 0.000 19.032 -7.924) 20.616 ======================= Grid point 95 (47/75) ======================= q-point: (-0.26 -0.14 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 8.738 -1.562 -11.687) 14.676 1.547 ( 2.259 1.838 -1.908) 3.482 1.572 ( -0.638 0.540 -1.492) 1.711 1.758 ( -7.144 -3.822 13.044) 15.356 2.242 ( -4.129 -5.643 -0.155) 6.994 2.255 ( 3.767 -5.532 1.166) 6.794 2.372 ( 1.781 -2.323 -8.224) 8.729 2.501 ( -0.327 0.089 5.128) 5.140 2.735 ( 4.079 -3.383 -8.289) 9.838 2.873 ( -6.668 -4.667 6.004) 10.114 3.326 ( 3.389 3.491 -4.880) 6.891 3.425 ( -1.588 2.824 5.441) 6.332 4.296 ( 1.860 5.684 0.172) 5.983 4.311 ( -2.801 6.649 1.649) 7.401 5.828 ( 0.387 4.343 -5.615) 7.110 5.874 ( -2.193 2.765 -4.181) 5.471 5.942 ( -0.882 2.508 -0.171) 2.664 5.978 ( 0.720 2.228 7.133) 7.508 6.099 ( 4.745 -5.591 -2.068) 7.619 6.223 ( 0.444 -1.628 8.986) 9.144 6.708 ( 1.303 0.255 -6.911) 7.038 6.814 ( -1.126 0.338 4.578) 4.726 6.998 ( 1.971 -0.211 -2.262) 3.008 7.020 ( -1.395 -0.497 0.318) 1.515 7.350 ( 0.863 -0.246 -1.586) 1.822 7.389 ( -2.754 -1.952 2.730) 4.342 8.103 ( -1.089 -1.703 -9.865) 10.070 8.288 ( -0.096 -1.558 9.576) 9.702 13.122 ( -0.716 -0.426 -12.355) 12.384 13.374 ( 0.001 1.398 14.277) 14.346 14.874 ( 2.196 0.281 -2.315) 3.203 14.906 ( -4.327 2.677 0.387) 5.102 15.051 ( -3.117 1.427 -3.455) 4.867 15.107 ( 3.618 0.319 1.865) 4.083 15.316 ( 8.288 -6.467 -11.464) 15.554 15.548 ( -4.987 -1.252 12.075) 13.124 ======================= Grid point 99 (48/75) ======================= q-point: ( 0.35 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 0.000 7.086 5.399) 8.908 1.554 ( 0.000 7.422 3.399) 8.163 1.750 ( -0.000 3.042 -12.482) 12.847 2.176 ( -0.000 -3.929 -11.580) 12.228 2.358 ( 0.000 4.034 16.330) 16.821 2.395 ( 0.000 1.960 2.307) 3.027 2.521 ( -0.000 -0.804 0.404) 0.900 2.917 ( -0.000 -5.929 -2.958) 6.626 2.972 ( 0.000 11.616 2.486) 11.879 3.070 ( 0.000 8.657 -1.942) 8.872 3.207 ( -0.000 -13.990 0.821) 14.014 3.422 ( 0.000 -8.087 10.179) 13.000 3.605 ( -0.000 -5.245 -9.340) 10.712 3.832 ( 0.000 3.557 -0.388) 3.578 5.611 ( 0.000 2.173 4.046) 4.592 5.768 ( -0.000 -4.604 -1.015) 4.714 5.799 ( -0.000 3.371 -2.419) 4.149 6.054 ( -0.000 3.133 -7.034) 7.700 6.090 ( 0.000 2.264 3.682) 4.323 6.348 ( 0.000 8.301 -3.141) 8.875 6.616 ( 0.000 5.168 4.960) 7.163 6.882 ( -0.000 -2.204 -3.369) 4.026 6.997 ( 0.000 1.040 0.548) 1.176 7.023 ( 0.000 1.138 1.350) 1.765 7.300 ( 0.000 4.463 4.622) 6.425 7.686 ( -0.000 -7.657 -8.276) 11.275 8.007 ( 0.000 -7.177 9.100) 11.590 8.527 ( -0.000 -4.001 -6.792) 7.883 13.131 ( 0.000 -2.876 4.697) 5.508 13.240 ( 0.000 -1.618 1.241) 2.039 14.683 ( 0.000 -0.881 1.299) 1.569 14.876 ( -0.000 4.104 -4.275) 5.926 15.013 ( -0.000 -4.081 1.598) 4.383 15.270 ( -0.000 5.874 -6.504) 8.764 15.554 ( 0.000 15.014 3.948) 15.524 15.610 ( -0.000 -8.637 1.313) 8.736 ======================= Grid point 100 (49/75) ======================= q-point: (-0.65 -0.15 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -0.303 -1.734 1.758) 2.488 1.589 ( 2.992 -0.820 -10.536) 10.983 1.864 ( -2.009 6.743 -0.482) 7.053 2.020 ( -2.267 -4.706 -9.528) 10.866 2.380 ( -3.616 -2.351 4.346) 6.123 2.447 ( 1.053 2.562 5.740) 6.374 2.501 ( -4.633 1.135 4.628) 6.646 2.643 ( -2.543 -1.102 0.654) 2.848 2.879 ( -4.744 -9.535 -1.475) 10.752 3.011 ( -11.908 -0.233 8.140) 14.426 3.256 ( 4.310 1.589 -4.554) 6.468 3.377 ( -0.857 7.582 -3.179) 8.266 3.759 ( 11.498 -1.574 1.647) 11.722 4.007 ( 8.982 2.582 0.513) 9.360 5.656 ( 2.146 -6.657 1.829) 7.229 5.694 ( 0.693 3.366 2.054) 4.003 5.852 ( -1.828 2.883 -1.301) 3.654 6.119 ( 1.061 3.385 -10.670) 11.244 6.230 ( 6.493 2.862 -3.150) 7.763 6.495 ( -1.481 8.084 1.527) 8.359 6.681 ( -4.674 5.037 0.990) 6.943 6.828 ( 0.220 -2.787 -2.657) 3.857 7.001 ( -0.442 -0.665 0.307) 0.855 7.037 ( -0.339 1.038 0.491) 1.198 7.367 ( -1.272 2.746 5.170) 5.990 7.454 ( -2.597 -10.480 -4.359) 11.644 7.937 ( 0.971 -0.976 7.236) 7.366 8.425 ( -0.411 -4.862 -3.015) 5.736 13.010 ( -3.743 -1.903 5.092) 6.600 13.281 ( 6.738 -4.277 0.498) 7.996 14.677 ( -0.986 0.651 0.678) 1.362 14.939 ( -0.217 -1.354 -1.748) 2.222 14.981 ( 2.070 2.625 -0.768) 3.430 15.298 ( -2.823 1.272 -1.468) 3.427 15.469 ( 2.906 -7.958 -2.165) 8.744 15.860 ( -6.992 19.687 -0.071) 20.892 ======================= Grid point 101 (50/75) ======================= q-point: (-0.65 -0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 3.399 -3.399 -2.503) 5.420 1.667 ( 1.758 -1.758 -16.039) 16.231 1.808 ( -0.855 0.855 -2.993) 3.228 2.097 ( -3.099 3.099 0.662) 4.433 2.178 ( 1.214 -1.214 4.867) 5.161 2.432 ( -0.069 0.069 -0.177) 0.202 2.603 ( -3.592 3.592 2.850) 5.825 2.637 ( -4.284 4.284 2.412) 6.521 2.692 ( 1.026 -1.026 0.901) 1.709 2.842 ( -4.548 4.548 13.166) 14.653 3.312 ( 6.753 -6.753 -14.384) 17.266 3.456 ( -7.100 7.100 0.973) 10.087 3.860 ( 5.373 -5.373 4.796) 8.986 4.156 ( 3.260 -3.260 0.534) 4.641 5.600 ( 5.767 -5.767 2.169) 8.440 5.747 ( -1.926 1.926 1.768) 3.247 5.857 ( -2.485 2.485 -1.521) 3.829 6.180 ( -0.483 0.483 -12.675) 12.694 6.358 ( 3.327 -3.327 -5.040) 6.895 6.621 ( -0.993 0.993 9.635) 9.737 6.625 ( -9.900 9.900 -6.578) 15.469 6.798 ( 1.564 -1.564 -2.426) 3.283 6.980 ( 0.346 -0.346 -0.172) 0.518 7.049 ( -0.614 0.614 0.776) 1.165 7.265 ( 2.007 -2.007 -0.306) 2.855 7.395 ( -1.487 1.487 4.149) 4.651 7.951 ( 0.351 -0.351 4.955) 4.979 8.360 ( 2.645 -2.645 -1.037) 3.882 12.949 ( -0.509 0.509 5.316) 5.365 13.307 ( 6.154 -6.154 -0.550) 8.720 14.671 ( -1.187 1.187 0.616) 1.788 14.919 ( 0.784 -0.784 -2.686) 2.906 15.051 ( -1.492 1.492 2.175) 3.030 15.273 ( -1.810 1.810 0.775) 2.674 15.409 ( 6.572 -6.572 -5.576) 10.838 15.998 ( -15.502 15.502 -1.154) 21.954 ======================= Grid point 115 (51/75) ======================= q-point: (-0.43 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -0.000 -8.152 -14.084) 16.273 1.224 ( -0.000 -9.767 -6.016) 11.471 1.751 ( -0.000 -0.744 -5.871) 5.918 2.064 ( 0.000 4.421 -0.056) 4.421 2.391 ( -0.000 -2.451 -1.752) 3.012 2.412 ( 0.000 -5.154 3.911) 6.469 2.519 ( -0.000 -8.113 0.891) 8.162 2.629 ( -0.000 -13.609 -16.199) 21.157 2.721 ( -0.000 0.556 -3.805) 3.845 3.022 ( 0.000 6.153 12.734) 14.143 3.277 ( 0.000 -6.071 11.646) 13.134 3.792 ( 0.000 10.423 1.737) 10.567 3.829 ( 0.000 12.108 2.774) 12.422 4.013 ( 0.000 9.127 2.018) 9.348 5.524 ( -0.000 -7.746 3.730) 8.598 5.845 ( 0.000 4.705 3.200) 5.689 5.887 ( -0.000 3.570 -4.693) 5.896 5.954 ( -0.000 1.927 -11.619) 11.778 6.098 ( -0.000 -0.836 -3.869) 3.959 6.551 ( -0.000 4.099 -14.478) 15.047 6.699 ( -0.000 -2.394 -4.694) 5.269 6.792 ( 0.000 1.299 4.420) 4.607 6.998 ( -0.000 -1.832 -2.086) 2.776 7.002 ( -0.000 -1.514 0.065) 1.515 7.214 ( -0.000 -7.759 -3.473) 8.501 7.662 ( 0.000 7.427 8.344) 11.170 8.031 ( 0.000 -4.116 9.422) 10.281 8.329 ( 0.000 -2.288 2.238) 3.201 13.095 ( 0.000 -2.670 4.344) 5.099 13.178 ( 0.000 -4.465 4.637) 6.437 14.757 ( 0.000 4.748 -1.124) 4.879 14.861 ( -0.000 -3.076 -0.726) 3.160 14.943 ( -0.000 2.817 -4.658) 5.444 15.270 ( -0.000 -1.067 -2.671) 2.876 15.298 ( -0.000 -6.259 0.300) 6.266 16.296 ( 0.000 19.499 -4.815) 20.084 ======================= Grid point 116 (52/75) ======================= q-point: (-0.43 -0.18 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 1.813 -1.813 -13.087) 13.336 1.163 ( 7.562 -7.562 -15.730) 19.021 1.745 ( -1.162 1.162 -2.050) 2.628 2.157 ( 0.888 -0.888 -6.992) 7.104 2.247 ( 0.759 -0.759 8.192) 8.262 2.361 ( 2.456 -2.456 -3.613) 5.012 2.443 ( 3.528 -3.528 -2.970) 5.806 2.513 ( 8.205 -8.205 -12.084) 16.753 2.754 ( -1.065 1.065 -3.016) 3.371 3.045 ( -4.299 4.299 9.807) 11.539 3.231 ( 3.378 -3.378 16.193) 16.883 3.816 ( -8.484 8.484 -0.934) 12.034 4.031 ( 0.016 -0.016 0.821) 0.821 4.157 ( -8.272 8.272 9.506) 15.073 5.436 ( 4.799 -4.799 4.031) 7.894 5.900 ( -3.584 3.584 -0.258) 5.075 5.911 ( -2.601 2.601 -4.280) 5.643 5.979 ( -0.428 0.428 -10.538) 10.555 6.124 ( 3.162 -3.162 -4.583) 6.403 6.588 ( -1.505 1.505 -18.236) 18.360 6.672 ( 0.991 -0.991 -4.601) 4.809 6.815 ( -0.928 0.928 6.159) 6.297 6.940 ( 0.390 -0.390 -2.210) 2.278 7.008 ( 2.195 -2.195 -0.874) 3.225 7.115 ( 3.088 -3.088 -2.864) 5.223 7.740 ( -5.972 5.972 7.393) 11.225 7.988 ( 3.378 -3.378 6.060) 7.717 8.294 ( 1.988 -1.988 6.785) 7.344 13.053 ( 0.736 -0.736 5.553) 5.649 13.133 ( 3.889 -3.889 3.167) 6.346 14.790 ( -4.396 4.396 -1.322) 6.356 14.836 ( 0.350 -0.350 -2.223) 2.278 15.080 ( 3.473 -3.473 -5.902) 7.678 15.134 ( -0.770 0.770 1.155) 1.587 15.267 ( 2.375 -2.375 -0.252) 3.369 16.518 ( -12.513 12.513 -4.421) 18.240 ======================= Grid point 120 (53/75) ======================= q-point: ( 0.57 -0.18 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( -6.806 6.806 12.293) 15.613 1.472 ( -5.341 5.341 3.598) 8.367 1.592 ( 0.825 -0.825 2.114) 2.414 1.961 ( 9.688 -9.688 -9.842) 16.869 2.214 ( 0.463 -0.463 -1.555) 1.687 2.358 ( 0.379 -0.379 7.932) 7.951 2.366 ( 8.300 -8.300 -0.241) 11.741 2.520 ( 1.280 -1.280 -3.026) 3.526 2.684 ( -0.737 0.737 5.508) 5.605 3.042 ( 9.692 -9.692 -7.241) 15.501 3.218 ( -7.164 7.164 6.922) 12.270 3.432 ( -0.572 0.572 -3.755) 3.841 4.202 ( -6.776 6.776 -2.740) 9.966 4.317 ( -2.873 2.873 -1.439) 4.310 5.791 ( -2.702 2.702 5.896) 7.026 5.880 ( -1.766 1.766 -0.329) 2.518 5.920 ( -3.466 3.466 -4.177) 6.441 5.959 ( -0.454 0.454 -1.738) 1.853 6.060 ( 0.881 -0.881 5.137) 5.286 6.237 ( 1.324 -1.324 -1.807) 2.602 6.680 ( -1.334 1.334 7.011) 7.261 6.833 ( 0.776 -0.776 -4.516) 4.648 6.963 ( -1.224 1.224 2.949) 3.420 7.046 ( 0.995 -0.995 0.079) 1.410 7.316 ( -1.924 1.924 1.012) 2.903 7.468 ( 4.449 -4.449 -6.127) 8.782 8.144 ( 2.845 -2.845 8.823) 9.697 8.302 ( 1.162 -1.162 -11.049) 11.170 13.139 ( 1.009 -1.009 11.472) 11.561 13.358 ( -1.530 1.530 -14.263) 14.426 14.825 ( -2.417 2.417 0.561) 3.465 14.969 ( 0.882 -0.882 -3.447) 3.666 15.048 ( -1.484 1.484 -1.798) 2.763 15.139 ( 2.438 -2.438 2.951) 4.538 15.178 ( -2.366 2.366 15.997) 16.343 15.648 ( 4.914 -4.914 -8.322) 10.842 ======================= Grid point 123 (54/75) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 0.000 11.895 0.000) 11.895 1.228 ( 0.000 16.605 0.000) 16.605 1.810 ( 0.000 7.996 0.000) 7.996 2.114 ( 0.000 25.322 0.000) 25.322 2.194 ( -0.000 -5.819 -0.000) 5.819 2.316 ( 0.000 1.536 0.000) 1.536 2.557 ( -0.000 -2.419 -0.000) 2.419 2.658 ( 0.000 1.112 0.000) 1.112 2.912 ( 0.000 8.735 0.000) 8.735 3.302 ( -0.000 -15.130 -0.000) 15.130 3.452 ( -0.000 -12.106 -0.000) 12.106 3.542 ( -0.000 -13.238 -0.000) 13.238 3.757 ( 0.000 2.704 0.000) 2.704 3.791 ( -0.000 -2.669 -0.000) 2.669 5.548 ( -0.000 -0.042 -0.000) 0.042 5.770 ( 0.000 1.844 0.000) 1.844 5.885 ( -0.000 -3.752 -0.000) 3.752 5.936 ( 0.000 5.454 0.000) 5.454 5.987 ( 0.000 7.191 0.000) 7.191 6.340 ( 0.000 2.266 0.000) 2.266 6.385 ( 0.000 7.029 0.000) 7.029 6.945 ( 0.000 3.093 0.000) 3.093 6.961 ( 0.000 2.100 0.000) 2.100 6.971 ( -0.000 -1.904 -0.000) 1.904 7.160 ( 0.000 5.325 0.000) 5.325 7.848 ( -0.000 -1.490 -0.000) 1.490 8.167 ( -0.000 -14.618 -0.000) 14.618 8.704 ( -0.000 -4.864 -0.000) 4.864 13.126 ( -0.000 -2.049 -0.000) 2.049 13.256 ( -0.000 -0.412 -0.000) 0.412 14.700 ( -0.000 -2.180 -0.000) 2.180 14.846 ( 0.000 3.680 0.000) 3.680 15.063 ( -0.000 -3.137 -0.000) 3.137 15.146 ( 0.000 14.432 0.000) 14.432 15.305 ( 0.000 2.837 0.000) 2.837 15.745 ( -0.000 -6.666 -0.000) 6.666 ======================= Grid point 124 (55/75) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 4.632 6.322 0.000) 7.837 1.469 ( -4.791 14.299 0.000) 15.080 1.951 ( -6.760 11.125 0.000) 13.018 2.050 ( 0.404 -7.405 -0.000) 7.416 2.305 ( -1.334 -1.923 -0.000) 2.340 2.330 ( -1.819 0.550 -0.000) 1.900 2.529 ( 0.491 -1.102 -0.000) 1.206 2.802 ( -15.023 9.484 -0.000) 17.766 2.845 ( -11.082 -11.837 -0.000) 16.215 3.008 ( 2.714 11.275 0.000) 11.597 3.161 ( -3.477 -12.107 -0.000) 12.597 3.395 ( 4.888 -0.194 0.000) 4.892 3.876 ( 12.963 -5.949 0.000) 14.263 3.972 ( 12.214 -0.117 0.000) 12.215 5.601 ( 2.618 2.070 0.000) 3.337 5.792 ( 1.093 -5.916 -0.000) 6.016 5.795 ( -2.191 3.042 0.000) 3.748 6.129 ( 6.533 6.883 0.000) 9.490 6.134 ( 1.054 6.903 0.000) 6.983 6.385 ( -0.105 1.975 0.000) 1.978 6.499 ( -5.179 8.190 0.000) 9.691 6.916 ( -0.366 -2.879 -0.000) 2.902 6.973 ( -1.577 2.859 0.000) 3.265 7.011 ( 0.333 0.452 0.000) 0.561 7.266 ( 1.266 3.353 0.000) 3.584 7.801 ( -5.062 -15.538 -0.000) 16.342 7.847 ( 1.137 0.274 0.000) 1.169 8.577 ( -1.569 -5.577 -0.000) 5.794 12.992 ( -5.264 -1.641 -0.000) 5.514 13.359 ( 9.520 -3.263 0.000) 10.063 14.672 ( 0.201 -1.191 -0.000) 1.208 14.916 ( -0.668 3.789 0.000) 3.848 15.006 ( 0.762 -2.677 -0.000) 2.783 15.288 ( -5.215 1.604 -0.000) 5.456 15.447 ( -4.833 18.701 0.000) 19.315 15.645 ( 4.052 -7.096 -0.000) 8.172 ======================= Grid point 125 (56/75) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 3.803 -3.920 -0.000) 5.461 1.652 ( -4.509 12.795 0.000) 13.566 1.906 ( -10.834 3.614 -0.000) 11.421 2.009 ( 4.238 0.692 0.000) 4.294 2.200 ( -6.834 -4.168 -0.000) 8.005 2.331 ( 0.017 7.385 0.000) 7.385 2.464 ( -1.025 -2.984 -0.000) 3.155 2.548 ( -14.833 1.796 -0.000) 14.942 2.659 ( 0.943 2.812 0.000) 2.966 2.867 ( -2.997 -9.091 -0.000) 9.573 3.291 ( 0.699 7.749 0.000) 7.781 3.500 ( 2.423 0.096 0.000) 2.425 3.992 ( 13.044 -9.627 0.000) 16.212 4.186 ( 7.661 -0.633 0.000) 7.687 5.688 ( 2.568 -0.151 0.000) 2.573 5.714 ( 2.842 -4.800 -0.000) 5.579 5.813 ( -2.162 2.885 0.000) 3.605 6.316 ( 1.395 7.884 0.000) 8.006 6.408 ( -0.513 1.545 0.000) 1.628 6.419 ( 8.084 3.254 0.000) 8.714 6.483 ( -10.501 5.980 -0.000) 12.084 6.861 ( 0.620 -2.258 -0.000) 2.342 6.992 ( -0.442 0.357 -0.000) 0.568 7.003 ( -1.658 1.383 -0.000) 2.159 7.318 ( -0.570 -1.064 -0.000) 1.207 7.421 ( -3.569 -7.864 -0.000) 8.636 7.888 ( 0.537 1.236 0.000) 1.347 8.451 ( 0.071 -4.165 -0.000) 4.166 12.893 ( -2.252 -0.326 -0.000) 2.275 13.453 ( 9.072 -6.543 0.000) 11.185 14.653 ( -0.082 -0.590 -0.000) 0.595 14.963 ( -1.732 3.009 0.000) 3.472 14.989 ( 1.293 -1.414 -0.000) 1.916 15.217 ( -4.623 2.428 -0.000) 5.222 15.606 ( 5.823 -6.874 -0.000) 9.009 15.656 ( -12.147 17.893 0.000) 21.627 ======================= Grid point 131 (57/75) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -0.000 0.000 -17.295) 17.295 0.615 ( -0.000 0.000 -17.295) 17.295 1.494 ( -0.000 0.000 -39.011) 39.011 1.769 ( -0.000 0.000 -1.488) 1.488 2.317 ( -0.000 0.000 -1.306) 1.306 2.317 ( -0.000 0.000 -1.306) 1.306 2.374 ( 0.000 -0.000 6.996) 6.996 2.374 ( 0.000 -0.000 6.996) 6.996 2.765 ( -0.000 0.000 -1.996) 1.996 3.353 ( 0.000 -0.000 11.825) 11.825 3.353 ( 0.000 -0.000 11.825) 11.825 3.968 ( -0.000 0.000 -2.969) 2.969 3.968 ( -0.000 0.000 -2.969) 2.969 4.747 ( 0.000 -0.000 15.529) 15.529 5.402 ( 0.000 -0.000 4.069) 4.069 5.794 ( -0.000 0.000 -9.442) 9.442 5.880 ( -0.000 0.000 -4.926) 4.926 5.880 ( -0.000 0.000 -4.926) 4.926 6.080 ( 0.000 -0.000 2.751) 2.751 6.262 ( -0.000 0.000 -16.054) 16.054 6.549 ( -0.000 0.000 -6.477) 6.477 6.885 ( -0.000 0.000 -2.827) 2.827 6.885 ( -0.000 0.000 -2.827) 2.827 6.946 ( 0.000 -0.000 3.821) 3.821 6.979 ( -0.000 0.000 -3.446) 3.446 7.919 ( 0.000 -0.000 1.220) 1.220 7.919 ( 0.000 -0.000 1.220) 1.220 8.467 ( 0.000 -0.000 10.652) 10.652 13.111 ( 0.000 -0.000 3.963) 3.963 13.111 ( 0.000 -0.000 3.963) 3.963 14.777 ( -0.000 0.000 -0.660) 0.660 14.926 ( -0.000 0.000 -4.317) 4.317 14.926 ( -0.000 0.000 -4.317) 4.317 15.145 ( 0.000 -0.000 1.325) 1.325 15.167 ( -0.000 0.000 -0.101) 0.101 16.793 ( -0.000 0.000 -0.998) 0.998 ======================= Grid point 135 (58/75) ======================= q-point: (-0.20 -0.20 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 0.000 0.000 -15.264) 15.264 1.578 ( 0.000 0.000 -1.771) 1.771 1.590 ( 0.000 0.000 -0.532) 0.532 1.707 ( 0.000 0.000 13.536) 13.536 2.187 ( 0.000 0.000 0.640) 0.640 2.198 ( 0.000 0.000 1.683) 1.683 2.344 ( 0.000 0.000 -9.932) 9.932 2.501 ( 0.000 0.000 6.443) 6.443 2.701 ( 0.000 0.000 -7.407) 7.407 2.824 ( -0.000 -0.000 5.512) 5.512 3.363 ( -0.000 -0.000 -4.451) 4.451 3.455 ( 0.000 0.000 5.110) 5.110 4.354 ( 0.000 0.000 -0.604) 0.604 4.380 ( 0.000 0.000 2.077) 2.077 5.889 ( 0.000 0.000 -5.257) 5.257 5.916 ( 0.000 0.000 -4.998) 4.998 5.965 ( 0.000 0.000 -10.982) 10.982 6.011 ( 0.000 0.000 4.858) 4.858 6.013 ( 0.000 0.000 8.094) 8.094 6.195 ( -0.000 -0.000 13.333) 13.333 6.711 ( 0.000 0.000 -6.985) 6.985 6.818 ( 0.000 0.000 4.556) 4.556 6.996 ( 0.000 0.000 -1.945) 1.945 7.014 ( 0.000 0.000 0.263) 0.263 7.345 ( 0.000 0.000 -1.523) 1.523 7.373 ( 0.000 0.000 1.400) 1.400 8.084 ( 0.000 0.000 -9.847) 9.847 8.271 ( 0.000 0.000 9.695) 9.695 13.119 ( 0.000 0.000 -12.979) 12.979 13.389 ( 0.000 0.000 15.724) 15.724 14.873 ( 0.000 0.000 -2.840) 2.840 14.933 ( 0.000 0.000 3.330) 3.330 15.081 ( 0.000 0.000 -2.284) 2.284 15.118 ( 0.000 0.000 1.550) 1.550 15.229 ( 0.000 0.000 -17.836) 17.836 15.535 ( 0.000 0.000 14.493) 14.493 ======================= Grid point 140 (59/75) ======================= q-point: (-0.59 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 0.000 2.129 3.259) 3.893 1.550 ( -0.000 -4.628 -12.722) 13.538 1.879 ( 0.000 6.887 1.634) 7.079 2.050 ( -0.000 -7.555 -12.074) 14.243 2.413 ( 0.000 -0.920 3.783) 3.894 2.433 ( 0.000 1.317 4.705) 4.886 2.558 ( 0.000 5.771 10.877) 12.313 2.673 ( -0.000 -10.799 -1.077) 10.853 2.926 ( -0.000 -10.564 -3.947) 11.277 3.169 ( -0.000 -0.693 -9.324) 9.349 3.194 ( 0.000 -4.478 9.313) 10.334 3.454 ( 0.000 15.682 4.730) 16.380 3.566 ( -0.000 3.532 -2.915) 4.580 3.899 ( 0.000 3.085 1.469) 3.417 5.634 ( -0.000 -7.573 1.844) 7.794 5.687 ( 0.000 4.730 2.254) 5.240 5.878 ( -0.000 4.317 -3.054) 5.289 6.121 ( -0.000 3.318 -10.642) 11.148 6.140 ( 0.000 2.139 -1.150) 2.428 6.506 ( 0.000 6.859 2.942) 7.463 6.736 ( 0.000 6.800 -2.768) 7.342 6.825 ( -0.000 -3.146 -2.795) 4.209 7.007 ( 0.000 -0.049 0.441) 0.444 7.039 ( 0.000 0.163 -0.060) 0.174 7.383 ( 0.000 4.025 6.799) 7.901 7.483 ( -0.000 -11.370 -5.064) 12.446 7.924 ( 0.000 -1.806 7.760) 7.967 8.430 ( -0.000 -5.607 -2.900) 6.313 13.074 ( 0.000 -2.736 3.780) 4.666 13.186 ( 0.000 -3.648 2.872) 4.643 14.694 ( 0.000 2.091 0.251) 2.106 14.936 ( -0.000 -3.386 0.051) 3.386 14.957 ( -0.000 3.706 -3.862) 5.353 15.330 ( -0.000 0.804 -3.387) 3.481 15.438 ( -0.000 -8.314 0.846) 8.357 15.932 ( 0.000 20.981 -0.432) 20.985 ======================= Grid point 141 (60/75) ======================= q-point: (-0.59 -0.21 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -3.897 -3.869 -4.056) 6.827 1.563 ( 7.506 -2.172 -15.001) 16.915 1.855 ( -3.003 -4.661 -6.480) 8.528 2.033 ( 4.622 3.370 5.448) 7.899 2.255 ( -4.244 -8.648 5.723) 11.205 2.434 ( -0.174 -0.600 -1.624) 1.740 2.553 ( 3.090 -0.727 -0.748) 3.261 2.691 ( -1.521 1.841 5.713) 6.192 2.768 ( -2.834 2.973 1.134) 4.261 2.977 ( -7.305 -3.025 10.364) 13.035 3.165 ( 6.612 -6.758 -17.357) 19.765 3.609 ( -7.638 11.939 0.718) 14.191 3.786 ( 2.099 3.225 9.549) 10.295 4.054 ( 6.388 1.692 0.847) 6.662 5.503 ( 3.515 -7.523 2.357) 8.632 5.790 ( -1.995 5.551 0.965) 5.977 5.918 ( -3.351 3.415 -2.644) 5.467 6.175 ( 0.798 1.907 -11.885) 12.063 6.254 ( 5.894 -0.720 -4.173) 7.258 6.618 ( 0.301 3.854 8.165) 9.034 6.772 ( 0.433 -1.593 -3.020) 3.442 6.810 ( -6.437 6.276 -10.424) 13.765 6.983 ( -0.634 -0.709 -0.357) 1.016 7.045 ( 0.893 -0.410 -0.124) 0.990 7.259 ( -0.620 -7.426 -1.629) 7.628 7.442 ( -2.963 4.424 8.683) 10.186 7.928 ( 1.742 -0.339 4.465) 4.805 8.315 ( 1.695 -6.055 0.673) 6.324 12.978 ( -2.349 -1.167 4.224) 4.972 13.182 ( 5.873 -5.250 1.742) 8.068 14.720 ( -3.398 3.504 -0.323) 4.892 14.901 ( 1.113 -1.454 -2.197) 2.860 15.051 ( 1.609 3.411 -0.169) 3.776 15.297 ( 0.288 -2.639 0.619) 2.726 15.312 ( 1.707 -6.005 -3.312) 7.067 16.258 ( -9.447 18.648 -1.916) 20.992 ======================= Grid point 156 (61/75) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -0.000 -5.703 -16.639) 17.589 1.030 ( -0.000 -8.131 -14.253) 16.410 1.762 ( -0.000 1.494 -1.365) 2.024 2.128 ( -0.000 2.445 -5.575) 6.088 2.269 ( 0.000 -7.319 9.350) 11.873 2.312 ( -0.000 -6.432 -11.001) 12.743 2.412 ( -0.000 -2.646 -3.294) 4.225 2.423 ( -0.000 -4.867 -9.587) 10.752 2.768 ( -0.000 2.670 -1.771) 3.204 3.109 ( 0.000 2.386 12.674) 12.897 3.173 ( 0.000 -3.940 11.652) 12.300 3.954 ( 0.000 5.399 -0.668) 5.440 3.972 ( 0.000 3.664 -1.097) 3.824 4.261 ( 0.000 12.332 15.297) 19.649 5.385 ( 0.000 -5.383 3.919) 6.658 5.938 ( 0.000 3.889 -0.722) 3.955 5.951 ( -0.000 2.508 -5.509) 6.053 5.987 ( -0.000 1.185 -11.973) 12.032 6.070 ( -0.000 -1.823 -2.429) 3.037 6.602 ( -0.000 1.144 -19.491) 19.525 6.662 ( -0.000 -1.144 -4.590) 4.730 6.823 ( 0.000 1.798 5.590) 5.872 6.957 ( -0.000 -1.977 -2.140) 2.914 6.963 ( -0.000 -2.153 -0.792) 2.294 7.086 ( -0.000 -4.427 -2.998) 5.347 7.814 ( 0.000 6.886 5.293) 8.686 7.944 ( 0.000 -4.026 4.381) 5.950 8.269 ( 0.000 -3.344 9.769) 10.326 13.052 ( 0.000 -1.506 4.019) 4.292 13.083 ( 0.000 -4.181 4.488) 6.134 14.815 ( -0.000 -1.425 -1.586) 2.132 14.886 ( 0.000 7.535 -2.295) 7.877 14.990 ( -0.000 1.642 -4.472) 4.764 15.196 ( -0.000 -3.610 0.933) 3.728 15.210 ( -0.000 -4.724 -0.922) 4.813 16.654 ( 0.000 14.381 -3.285) 14.752 ======================= Grid point 164 (62/75) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 0.000 7.760 0.000) 7.760 1.518 ( 0.000 11.817 0.000) 11.817 2.022 ( 0.000 12.567 0.000) 12.567 2.045 ( -0.000 -8.278 -0.000) 8.278 2.321 ( -0.000 -2.807 -0.000) 2.807 2.347 ( 0.000 1.384 0.000) 1.384 2.523 ( -0.000 -1.156 -0.000) 1.156 2.915 ( 0.000 21.443 0.000) 21.443 2.987 ( -0.000 -15.640 -0.000) 15.640 3.090 ( 0.000 8.777 0.000) 8.777 3.198 ( -0.000 -12.421 -0.000) 12.421 3.307 ( -0.000 -9.398 -0.000) 9.398 3.716 ( -0.000 -4.741 -0.000) 4.741 3.813 ( 0.000 2.806 0.000) 2.806 5.573 ( 0.000 2.675 0.000) 2.675 5.779 ( -0.000 -6.634 -0.000) 6.634 5.826 ( 0.000 3.586 0.000) 3.586 6.053 ( 0.000 5.801 0.000) 5.801 6.122 ( 0.000 6.568 0.000) 6.568 6.386 ( 0.000 2.214 0.000) 2.214 6.558 ( 0.000 9.808 0.000) 9.808 6.920 ( -0.000 -3.053 -0.000) 3.053 6.995 ( 0.000 1.148 0.000) 1.148 7.003 ( 0.000 2.416 0.000) 2.416 7.253 ( 0.000 3.728 0.000) 3.728 7.833 ( -0.000 -0.033 -0.000) 0.033 7.853 ( -0.000 -15.975 -0.000) 15.975 8.594 ( -0.000 -6.020 -0.000) 6.020 13.082 ( -0.000 -2.265 -0.000) 2.265 13.226 ( -0.000 -2.555 -0.000) 2.555 14.672 ( -0.000 -0.388 -0.000) 0.388 14.923 ( 0.000 3.836 0.000) 3.836 14.997 ( -0.000 -3.234 -0.000) 3.234 15.350 ( 0.000 1.581 0.000) 1.581 15.498 ( 0.000 20.032 0.000) 20.032 15.595 ( -0.000 -8.038 -0.000) 8.038 ======================= Grid point 165 (63/75) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 0.649 0.456 0.000) 0.793 1.696 ( -0.787 8.248 0.000) 8.285 1.920 ( 3.999 -5.089 -0.000) 6.473 2.101 ( -7.757 -1.257 -0.000) 7.859 2.314 ( -3.880 -3.088 -0.000) 4.958 2.319 ( 1.141 8.819 0.000) 8.893 2.494 ( -1.245 -2.752 -0.000) 3.021 2.658 ( -1.516 -5.779 -0.000) 5.974 2.877 ( -16.028 -0.527 -0.000) 16.037 2.938 ( -3.265 -9.203 -0.000) 9.765 3.273 ( 0.917 12.218 0.000) 12.253 3.448 ( 2.666 5.492 0.000) 6.105 3.735 ( 11.083 -7.539 0.000) 13.404 3.998 ( 9.895 2.263 0.000) 10.150 5.636 ( 2.104 -5.541 -0.000) 5.927 5.677 ( 0.941 2.011 0.000) 2.220 5.866 ( -3.039 3.872 0.000) 4.922 6.245 ( 7.739 4.033 0.000) 8.727 6.276 ( 1.805 6.712 0.000) 6.950 6.423 ( -0.502 1.766 0.000) 1.836 6.690 ( -8.432 10.947 0.000) 13.818 6.853 ( 0.151 -3.164 -0.000) 3.168 6.999 ( -0.479 -0.515 -0.000) 0.703 7.031 ( -0.795 1.556 0.000) 1.748 7.315 ( 0.458 1.344 0.000) 1.420 7.502 ( -3.470 -13.249 -0.000) 13.696 7.864 ( 1.594 1.195 0.000) 1.992 8.455 ( -0.295 -6.602 -0.000) 6.609 12.960 ( -4.327 -1.456 -0.000) 4.566 13.274 ( 8.329 -5.023 0.000) 9.727 14.672 ( -1.436 1.240 0.000) 1.897 14.958 ( 1.690 -2.026 -0.000) 2.638 14.989 ( -0.846 3.323 0.000) 3.429 15.306 ( -4.005 0.120 -0.000) 4.007 15.494 ( 4.932 -7.673 -0.000) 9.122 15.859 ( -7.321 21.290 0.000) 22.513 ======================= Grid point 166 (64/75) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 2.340 -2.340 -0.000) 3.309 1.825 ( -3.191 3.191 0.000) 4.513 1.933 ( -1.751 1.751 0.000) 2.476 2.025 ( 4.451 -4.451 -0.000) 6.294 2.109 ( 0.451 -0.451 -0.000) 0.638 2.433 ( -0.013 0.013 0.000) 0.019 2.539 ( -6.630 6.630 0.000) 9.376 2.597 ( -7.858 7.858 0.000) 11.112 2.693 ( 4.868 -4.868 -0.000) 6.884 2.748 ( -2.322 2.322 0.000) 3.283 3.447 ( -7.460 7.460 0.000) 10.550 3.483 ( 1.348 -1.348 -0.000) 1.906 3.780 ( 10.669 -10.669 -0.000) 15.089 4.151 ( 3.340 -3.340 -0.000) 4.723 5.579 ( 5.994 -5.994 -0.000) 8.477 5.731 ( -2.346 2.346 0.000) 3.317 5.874 ( -3.241 3.241 0.000) 4.583 6.397 ( -0.752 0.752 0.000) 1.063 6.405 ( 4.558 -4.558 -0.000) 6.446 6.435 ( -1.196 1.196 0.000) 1.691 6.688 ( -13.061 13.061 0.000) 18.472 6.821 ( 1.617 -1.617 -0.000) 2.287 6.980 ( 0.307 -0.307 -0.000) 0.434 7.040 ( -1.142 1.142 0.000) 1.614 7.262 ( 1.645 -1.645 -0.000) 2.326 7.360 ( 0.827 -0.827 -0.000) 1.170 7.905 ( -0.131 0.131 0.000) 0.185 8.370 ( 3.721 -3.721 -0.000) 5.263 12.898 ( -0.968 0.968 0.000) 1.369 13.310 ( 7.375 -7.375 -0.000) 10.430 14.666 ( -1.819 1.819 0.000) 2.572 14.962 ( 1.365 -1.365 -0.000) 1.930 15.015 ( -2.130 2.130 0.000) 3.012 15.264 ( -2.077 2.077 0.000) 2.937 15.462 ( 7.067 -7.067 -0.000) 9.994 16.009 ( -16.097 16.097 0.000) 22.764 ======================= Grid point 181 (65/75) ======================= q-point: (-0.53 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -0.000 -0.988 -2.038) 2.265 1.437 ( -0.000 -6.152 -16.566) 17.671 1.899 ( -0.000 -6.749 -9.183) 11.396 1.972 ( 0.000 2.183 8.692) 8.962 2.302 ( 0.000 -9.924 6.889) 12.081 2.437 ( -0.000 0.029 -3.048) 3.049 2.521 ( -0.000 -4.193 -0.265) 4.201 2.703 ( 0.000 7.025 10.026) 12.242 2.796 ( -0.000 -2.198 -4.167) 4.711 3.075 ( 0.000 -5.649 9.528) 11.077 3.077 ( -0.000 -6.171 -19.170) 20.139 3.719 ( 0.000 9.375 9.978) 13.691 3.762 ( 0.000 12.924 1.296) 12.989 3.958 ( 0.000 2.695 2.491) 3.669 5.466 ( -0.000 -8.173 2.348) 8.504 5.813 ( 0.000 7.120 0.657) 7.150 5.966 ( -0.000 4.179 -3.453) 5.421 6.157 ( -0.000 -0.775 -2.365) 2.489 6.183 ( -0.000 2.700 -12.565) 12.852 6.615 ( 0.000 3.978 7.922) 8.865 6.765 ( -0.000 -2.536 -2.449) 3.526 6.881 ( -0.000 6.723 -13.897) 15.438 6.998 ( -0.000 -0.716 0.270) 0.765 7.026 ( -0.000 -1.445 -0.897) 1.701 7.268 ( -0.000 -9.123 -2.190) 9.382 7.483 ( 0.000 6.427 10.754) 12.528 7.903 ( 0.000 -0.718 4.511) 4.568 8.297 ( -0.000 -7.640 1.165) 7.728 13.024 ( 0.000 -2.157 2.998) 3.693 13.099 ( 0.000 -4.637 3.336) 5.712 14.772 ( 0.000 5.657 -0.511) 5.680 14.880 ( -0.000 -2.155 -1.057) 2.400 15.023 ( -0.000 2.708 -3.543) 4.459 15.281 ( -0.000 -6.915 1.282) 7.033 15.313 ( -0.000 -2.516 -1.781) 3.082 16.357 ( 0.000 19.912 -2.000) 20.012 ======================= Grid point 182 (66/75) ======================= q-point: (-0.53 -0.28 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -2.037 2.037 -9.009) 9.458 1.468 ( 7.462 -7.462 -16.667) 19.727 1.794 ( 0.688 -0.688 -3.388) 3.525 2.065 ( 3.636 -3.636 10.309) 11.520 2.090 ( 3.111 -3.111 8.259) 9.358 2.434 ( -0.433 0.433 -2.791) 2.857 2.498 ( 2.851 -2.851 -2.658) 4.829 2.736 ( -3.000 3.000 -3.927) 5.781 2.881 ( -3.063 3.063 7.191) 8.395 2.901 ( 2.101 -2.101 -1.044) 3.150 3.049 ( 4.209 -4.209 -11.559) 13.001 3.825 ( -8.886 8.886 -0.201) 12.568 3.857 ( -3.450 3.450 17.904) 18.557 4.059 ( 1.497 -1.497 0.674) 2.223 5.375 ( 4.690 -4.690 2.385) 7.049 5.901 ( -4.807 4.807 -0.259) 6.803 5.986 ( -3.276 3.276 -3.296) 5.686 6.171 ( 2.991 -2.991 -4.899) 6.472 6.228 ( 0.461 -0.461 -10.759) 10.779 6.664 ( -1.081 1.081 9.529) 9.650 6.739 ( 1.178 -1.178 -2.178) 2.743 6.919 ( -3.533 3.533 -13.058) 13.981 6.984 ( -0.853 0.853 -6.533) 6.644 7.021 ( 1.825 -1.825 -0.453) 2.620 7.158 ( 2.830 -2.830 -1.692) 4.345 7.562 ( -6.931 6.931 12.067) 15.546 7.913 ( 1.250 -1.250 2.372) 2.958 8.188 ( 5.895 -5.895 4.173) 9.322 12.968 ( -0.393 0.393 3.329) 3.375 13.079 ( 4.631 -4.631 2.268) 6.930 14.807 ( -4.346 4.346 -0.608) 6.176 14.888 ( -0.337 0.337 -2.888) 2.927 15.107 ( -1.051 1.051 1.652) 2.222 15.169 ( 4.651 -4.651 -3.475) 7.439 15.266 ( 2.360 -2.360 0.144) 3.340 16.573 ( -11.573 11.573 -1.780) 16.463 ======================= Grid point 197 (67/75) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -0.000 0.000 -17.631) 17.631 0.940 ( -0.000 0.000 -17.631) 17.631 1.786 ( -0.000 0.000 -0.330) 0.330 2.184 ( 0.000 -0.000 10.517) 10.517 2.184 ( 0.000 -0.000 10.517) 10.517 2.196 ( -0.000 0.000 -36.682) 36.682 2.387 ( -0.000 0.000 -3.316) 3.316 2.387 ( -0.000 0.000 -3.316) 3.316 2.799 ( -0.000 0.000 -1.573) 1.573 3.130 ( 0.000 -0.000 11.773) 11.773 3.130 ( 0.000 -0.000 11.773) 11.773 4.008 ( -0.000 0.000 -1.423) 1.423 4.008 ( -0.000 0.000 -1.423) 1.423 4.403 ( 0.000 -0.000 21.397) 21.397 5.327 ( 0.000 -0.000 3.782) 3.782 5.979 ( -0.000 0.000 -5.354) 5.354 5.979 ( -0.000 0.000 -5.354) 5.354 5.999 ( -0.000 0.000 -12.416) 12.416 6.047 ( 0.000 -0.000 1.005) 1.005 6.611 ( -0.000 0.000 -21.064) 21.064 6.651 ( -0.000 0.000 -4.505) 4.505 6.849 ( 0.000 -0.000 6.791) 6.791 6.933 ( -0.000 0.000 -2.110) 2.110 6.933 ( -0.000 0.000 -2.110) 2.110 7.042 ( -0.000 0.000 -3.155) 3.155 7.897 ( 0.000 -0.000 1.076) 1.076 7.897 ( 0.000 -0.000 1.076) 1.076 8.224 ( 0.000 -0.000 15.421) 15.421 13.036 ( 0.000 -0.000 3.863) 3.863 13.036 ( 0.000 -0.000 3.863) 3.863 14.801 ( -0.000 0.000 -1.920) 1.920 15.007 ( -0.000 0.000 -4.139) 4.139 15.007 ( -0.000 0.000 -4.139) 4.139 15.120 ( 0.000 -0.000 1.296) 1.296 15.159 ( 0.000 -0.000 1.046) 1.046 16.811 ( -0.000 0.000 -0.970) 0.970 ======================= Grid point 206 (68/75) ======================= q-point: ( 0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 0.000 3.712 0.000) 3.712 1.702 ( 0.000 6.477 0.000) 6.477 1.874 ( -0.000 -8.580 -0.000) 8.580 2.192 ( -0.000 -8.162 -0.000) 8.162 2.297 ( 0.000 14.021 0.000) 14.021 2.353 ( -0.000 -1.909 -0.000) 1.909 2.504 ( -0.000 -0.804 -0.000) 0.804 2.688 ( -0.000 -12.962 -0.000) 12.962 2.976 ( -0.000 -8.850 -0.000) 8.850 3.084 ( -0.000 -6.224 -0.000) 6.224 3.259 ( 0.000 7.594 0.000) 7.594 3.408 ( 0.000 19.005 0.000) 19.005 3.608 ( -0.000 -5.555 -0.000) 5.555 3.871 ( 0.000 3.008 0.000) 3.008 5.614 ( -0.000 -7.098 -0.000) 7.098 5.669 ( 0.000 4.414 0.000) 4.414 5.910 ( 0.000 4.510 0.000) 4.510 6.152 ( 0.000 3.473 0.000) 3.473 6.257 ( 0.000 6.511 0.000) 6.511 6.428 ( 0.000 1.933 0.000) 1.933 6.781 ( 0.000 12.406 0.000) 12.406 6.852 ( -0.000 -3.497 -0.000) 3.497 7.007 ( 0.000 0.030 0.000) 0.030 7.037 ( 0.000 0.851 0.000) 0.851 7.309 ( 0.000 1.853 0.000) 1.853 7.540 ( -0.000 -14.463 -0.000) 14.463 7.843 ( 0.000 0.875 0.000) 0.875 8.458 ( -0.000 -7.489 -0.000) 7.489 13.036 ( -0.000 -2.213 -0.000) 2.213 13.157 ( -0.000 -4.136 -0.000) 4.136 14.691 ( 0.000 2.516 0.000) 2.516 14.936 ( -0.000 -2.715 -0.000) 2.715 14.997 ( 0.000 3.453 0.000) 3.453 15.364 ( -0.000 -0.388 -0.000) 0.388 15.427 ( -0.000 -8.381 -0.000) 8.381 15.935 ( 0.000 22.488 0.000) 22.488 ======================= Grid point 207 (69/75) ======================= q-point: (-0.69 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -3.902 -1.033 -0.000) 4.036 1.813 ( 1.889 3.642 0.000) 4.103 1.836 ( 10.631 -4.030 0.000) 11.369 1.995 ( -2.676 -6.422 -0.000) 6.957 2.168 ( -3.269 -10.432 -0.000) 10.932 2.455 ( -1.818 -0.457 -0.000) 1.874 2.567 ( -0.180 12.743 0.000) 12.744 2.587 ( 4.497 -2.882 0.000) 5.341 2.820 ( -3.202 -2.274 -0.000) 3.927 2.839 ( -10.861 -2.422 -0.000) 11.128 3.424 ( 3.128 3.077 0.000) 4.388 3.589 ( 7.485 -6.477 -0.000) 9.899 3.622 ( -8.682 10.622 0.000) 13.719 4.046 ( 6.733 1.920 0.000) 7.001 5.480 ( 3.527 -7.624 -0.000) 8.400 5.782 ( -2.317 6.226 0.000) 6.643 5.945 ( -3.740 3.830 0.000) 5.353 6.274 ( 7.126 -1.400 0.000) 7.262 6.388 ( 1.066 4.038 0.000) 4.176 6.455 ( -0.717 1.381 0.000) 1.556 6.796 ( 0.816 -2.331 -0.000) 2.469 6.941 ( -10.134 11.565 0.000) 15.376 6.986 ( -1.107 1.533 0.000) 1.890 7.047 ( 0.282 -0.050 0.000) 0.286 7.268 ( -1.397 -7.100 -0.000) 7.236 7.344 ( 0.882 -0.740 0.000) 1.151 7.887 ( 1.734 0.910 0.000) 1.959 8.308 ( 2.175 -7.831 -0.000) 8.128 12.937 ( -2.894 -0.721 -0.000) 2.983 13.164 ( 6.756 -5.575 0.000) 8.759 14.723 ( -3.589 3.770 0.000) 5.206 14.928 ( 2.184 -0.903 0.000) 2.363 15.048 ( -1.107 2.473 0.000) 2.709 15.290 ( 0.357 -1.993 -0.000) 2.025 15.345 ( 3.256 -6.628 -0.000) 7.385 16.275 ( -9.558 18.938 0.000) 21.214 ======================= Grid point 224 (70/75) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( -0.000 -1.251 -10.609) 10.683 1.315 ( -0.000 -5.258 -16.279) 17.107 1.800 ( -0.000 -2.588 -3.230) 4.139 1.983 ( 0.000 -0.421 11.382) 11.389 2.089 ( 0.000 -9.524 9.995) 13.806 2.443 ( -0.000 0.426 -3.696) 3.720 2.465 ( -0.000 -1.729 -2.256) 2.842 2.799 ( -0.000 1.460 -1.714) 2.251 2.812 ( -0.000 3.562 -8.394) 9.119 2.974 ( -0.000 -3.434 -12.252) 12.724 2.981 ( 0.000 -3.591 8.495) 9.223 3.889 ( 0.000 6.626 19.739) 20.822 3.959 ( 0.000 6.491 -0.060) 6.492 4.006 ( 0.000 1.860 2.022) 2.747 5.326 ( -0.000 -5.233 2.315) 5.722 5.955 ( 0.000 6.235 -0.823) 6.289 6.037 ( -0.000 2.625 -3.557) 4.420 6.113 ( -0.000 -2.958 -2.012) 3.578 6.226 ( -0.000 1.493 -13.276) 13.359 6.674 ( 0.000 1.941 9.587) 9.782 6.727 ( -0.000 -1.247 -2.334) 2.646 6.963 ( -0.000 0.519 -7.100) 7.119 6.986 ( -0.000 -2.112 -0.972) 2.325 6.999 ( -0.000 1.625 -14.130) 14.223 7.131 ( -0.000 -4.286 -1.745) 4.628 7.658 ( 0.000 10.700 12.228) 16.248 7.889 ( 0.000 -0.647 1.777) 1.891 8.118 ( -0.000 -10.083 5.675) 11.570 12.989 ( 0.000 -1.197 2.515) 2.785 13.013 ( 0.000 -3.397 2.784) 4.391 14.850 ( -0.000 -0.840 -1.836) 2.019 14.915 ( 0.000 8.118 -0.892) 8.167 15.062 ( -0.000 1.123 -3.225) 3.415 15.169 ( -0.000 -3.849 1.873) 4.280 15.229 ( -0.000 -5.736 -0.970) 5.818 16.695 ( 0.000 12.469 -1.337) 12.540 ======================= Grid point 248 (71/75) ======================= q-point: (-0.63 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 0.000 2.367 0.000) 2.367 1.696 ( -0.000 -9.061 -0.000) 9.061 1.791 ( 0.000 2.624 0.000) 2.624 2.022 ( -0.000 -8.130 -0.000) 8.130 2.205 ( -0.000 -12.437 -0.000) 12.437 2.491 ( -0.000 -0.466 -0.000) 0.466 2.524 ( -0.000 -3.417 -0.000) 3.417 2.568 ( 0.000 12.343 0.000) 12.343 2.855 ( -0.000 -3.186 -0.000) 3.186 2.963 ( -0.000 -5.051 -0.000) 5.051 3.382 ( 0.000 4.296 0.000) 4.296 3.508 ( -0.000 -3.963 -0.000) 3.963 3.750 ( 0.000 13.860 0.000) 13.860 3.936 ( 0.000 3.381 0.000) 3.381 5.444 ( -0.000 -8.234 -0.000) 8.234 5.809 ( 0.000 7.953 0.000) 7.953 6.000 ( 0.000 4.239 0.000) 4.239 6.179 ( -0.000 -0.840 -0.000) 0.840 6.374 ( 0.000 4.854 0.000) 4.854 6.462 ( 0.000 1.444 0.000) 1.444 6.788 ( -0.000 -2.644 -0.000) 2.644 6.995 ( -0.000 -0.446 -0.000) 0.446 7.033 ( -0.000 -1.219 -0.000) 1.219 7.068 ( 0.000 15.142 0.000) 15.142 7.289 ( -0.000 -9.862 -0.000) 9.862 7.331 ( 0.000 0.406 0.000) 0.406 7.861 ( 0.000 0.797 0.000) 0.797 8.286 ( -0.000 -9.631 -0.000) 9.631 12.994 ( -0.000 -1.811 -0.000) 1.811 13.067 ( -0.000 -4.510 -0.000) 4.510 14.777 ( 0.000 5.890 0.000) 5.890 14.891 ( -0.000 -1.667 -0.000) 1.667 15.059 ( 0.000 2.603 0.000) 2.603 15.265 ( -0.000 -7.316 -0.000) 7.316 15.330 ( -0.000 -3.026 -0.000) 3.026 16.375 ( 0.000 20.009 0.000) 20.009 ======================= Grid point 250 (72/75) ======================= q-point: ( 0.38 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( -4.356 4.356 0.000) 6.160 1.703 ( 9.999 -9.999 -0.000) 14.140 1.849 ( 0.688 -0.688 -0.000) 0.972 1.890 ( 2.434 -2.434 -0.000) 3.442 1.985 ( 5.690 -5.690 -0.000) 8.047 2.462 ( -0.854 0.854 0.000) 1.208 2.527 ( 2.647 -2.647 -0.000) 3.744 2.778 ( -4.202 4.202 0.000) 5.943 2.808 ( -2.757 2.757 0.000) 3.899 2.816 ( -0.863 0.863 0.000) 1.220 3.443 ( 0.514 -0.514 -0.000) 0.727 3.488 ( 3.332 -3.332 -0.000) 4.712 3.826 ( -9.025 9.025 0.000) 12.763 4.054 ( 1.380 -1.380 -0.000) 1.951 5.352 ( 4.641 -4.641 -0.000) 6.564 5.904 ( -5.198 5.198 0.000) 7.352 6.019 ( -3.418 3.418 0.000) 4.834 6.204 ( 4.596 -4.596 -0.000) 6.500 6.439 ( -1.235 1.235 0.000) 1.746 6.477 ( -0.775 0.775 0.000) 1.096 6.761 ( 1.190 -1.190 -0.000) 1.683 6.965 ( -0.106 0.106 0.000) 0.151 7.025 ( 1.675 -1.675 -0.000) 2.369 7.170 ( 2.544 -2.544 -0.000) 3.597 7.238 ( -12.856 12.856 0.000) 18.181 7.336 ( 0.364 -0.364 -0.000) 0.514 7.892 ( 0.604 -0.604 -0.000) 0.854 8.149 ( 7.172 -7.172 -0.000) 10.142 12.937 ( -0.803 0.803 0.000) 1.136 13.057 ( 4.782 -4.782 -0.000) 6.763 14.813 ( -4.520 4.520 0.000) 6.392 14.921 ( -0.071 0.071 0.000) 0.101 15.087 ( -1.318 1.318 0.000) 1.864 15.202 ( 5.070 -5.070 -0.000) 7.170 15.265 ( 2.223 -2.223 -0.000) 3.144 16.589 ( -11.295 11.295 0.000) 15.973 ======================= Grid point 267 (73/75) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -0.000 0.000 -15.703) 15.703 1.255 ( -0.000 0.000 -15.703) 15.703 1.784 ( 0.000 -0.000 0.298) 0.298 1.976 ( 0.000 -0.000 11.482) 11.482 1.976 ( 0.000 -0.000 11.482) 11.482 2.448 ( -0.000 0.000 -2.918) 2.918 2.448 ( -0.000 0.000 -2.918) 2.918 2.821 ( -0.000 0.000 -0.787) 0.787 2.848 ( -0.000 0.000 -33.677) 33.677 2.940 ( 0.000 -0.000 8.066) 8.066 2.940 ( 0.000 -0.000 8.066) 8.066 3.961 ( 0.000 -0.000 26.117) 26.117 4.025 ( -0.000 0.000 -0.463) 0.463 4.025 ( -0.000 0.000 -0.463) 0.463 5.270 ( 0.000 -0.000 2.222) 2.222 6.037 ( 0.000 -0.000 0.233) 0.233 6.065 ( -0.000 0.000 -3.554) 3.554 6.065 ( -0.000 0.000 -3.554) 3.554 6.241 ( -0.000 0.000 -13.426) 13.426 6.694 ( 0.000 -0.000 9.963) 9.963 6.714 ( -0.000 0.000 -2.273) 2.273 6.960 ( -0.000 0.000 -0.877) 0.877 6.960 ( -0.000 0.000 -0.877) 0.877 7.019 ( -0.000 0.000 -22.253) 22.253 7.090 ( -0.000 0.000 -1.832) 1.832 7.881 ( 0.000 -0.000 0.560) 0.560 7.881 ( 0.000 -0.000 0.560) 0.560 7.904 ( 0.000 -0.000 18.675) 18.675 12.977 ( 0.000 -0.000 2.355) 2.355 12.977 ( 0.000 -0.000 2.355) 2.355 14.842 ( -0.000 0.000 -2.169) 2.169 15.070 ( -0.000 0.000 -2.485) 2.485 15.070 ( -0.000 0.000 -2.485) 2.485 15.100 ( 0.000 -0.000 0.787) 0.787 15.132 ( 0.000 -0.000 1.572) 1.572 16.826 ( -0.000 0.000 -0.587) 0.587 ======================= Grid point 292 (74/75) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 0.000 4.175 0.000) 4.175 1.523 ( -0.000 -7.179 -0.000) 7.179 1.822 ( 0.000 0.738 0.000) 0.738 1.883 ( -0.000 -5.153 -0.000) 5.153 1.935 ( -0.000 -12.466 -0.000) 12.466 2.483 ( -0.000 -0.328 -0.000) 0.328 2.488 ( -0.000 -0.881 -0.000) 0.881 2.777 ( 0.000 7.747 0.000) 7.747 2.828 ( -0.000 -0.197 -0.000) 0.197 2.885 ( -0.000 -2.569 -0.000) 2.569 3.432 ( 0.000 0.867 0.000) 0.867 3.455 ( -0.000 -1.365 -0.000) 1.365 3.959 ( 0.000 6.876 0.000) 6.876 4.000 ( 0.000 2.604 0.000) 2.604 5.304 ( -0.000 -5.161 -0.000) 5.161 5.963 ( 0.000 6.469 0.000) 6.469 6.072 ( 0.000 2.616 0.000) 2.616 6.134 ( -0.000 -2.845 -0.000) 2.845 6.449 ( 0.000 2.544 0.000) 2.544 6.485 ( 0.000 0.777 0.000) 0.777 6.748 ( -0.000 -1.288 -0.000) 1.288 6.977 ( -0.000 -0.849 -0.000) 0.849 6.995 ( -0.000 -2.183 -0.000) 2.183 7.148 ( -0.000 -4.242 -0.000) 4.242 7.331 ( -0.000 -0.176 -0.000) 0.176 7.393 ( 0.000 16.054 0.000) 16.054 7.873 ( 0.000 0.342 0.000) 0.342 8.067 ( -0.000 -11.849 -0.000) 11.849 12.965 ( -0.000 -1.032 -0.000) 1.032 12.987 ( -0.000 -3.052 -0.000) 3.052 14.870 ( -0.000 -0.503 -0.000) 0.503 14.923 ( 0.000 8.223 0.000) 8.223 15.100 ( 0.000 1.399 0.000) 1.399 15.142 ( -0.000 -4.553 -0.000) 4.553 15.239 ( -0.000 -5.984 -0.000) 5.984 16.707 ( 0.000 11.972 0.000) 11.972 ======================= Grid point 336 (75/75) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 2.479 ( -0.000 -0.000 0.000) 0.000 2.479 ( 0.000 -0.000 0.000) 0.000 2.828 ( 0.000 -0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.443 ( -0.000 -0.000 0.000) 0.000 4.029 ( -0.000 -0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 5.249 ( 0.000 0.000 0.000) 0.000 6.035 ( -0.000 -0.000 0.000) 0.000 6.099 ( 0.000 0.000 0.000) 0.000 6.099 ( 0.000 0.000 0.000) 0.000 6.475 ( -0.000 -0.000 0.000) 0.000 6.493 ( 0.000 0.000 0.000) 0.000 6.735 ( 0.000 0.000 0.000) 0.000 6.968 ( 0.000 -0.000 0.000) 0.000 6.968 ( 0.000 -0.000 0.000) 0.000 7.107 ( 0.000 0.000 0.000) 0.000 7.329 ( 0.000 -0.000 0.000) 0.000 7.629 ( 0.000 -0.000 0.000) 0.000 7.876 ( 0.000 0.000 0.000) 0.000 7.876 ( -0.000 -0.000 0.000) 0.000 12.954 ( 0.000 0.000 0.000) 0.000 12.954 ( 0.000 0.000 0.000) 0.000 14.866 ( -0.000 -0.000 0.000) 0.000 15.092 ( 0.000 0.000 0.000) 0.000 15.094 ( 0.000 0.000 0.000) 0.000 15.094 ( 0.000 0.000 0.000) 0.000 15.114 ( -0.000 -0.000 0.000) 0.000 16.832 ( 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 3/23040 10.0 495.197 495.197 443.590 -0.000 0.000 0.000 3/23040 20.0 114.904 114.904 132.183 -0.000 0.000 0.000 3/23040 30.0 53.126 53.126 65.330 -0.000 0.000 0.000 3/23040 40.0 33.123 33.123 41.517 -0.000 0.000 0.000 3/23040 50.0 23.387 23.387 29.466 -0.000 0.000 0.000 3/23040 60.0 17.746 17.746 22.413 -0.000 0.000 0.000 3/23040 70.0 14.154 14.154 17.928 -0.000 0.000 0.000 3/23040 80.0 11.713 11.713 14.890 -0.000 0.000 0.000 3/23040 90.0 9.969 9.969 12.724 -0.000 0.000 0.000 3/23040 100.0 8.670 8.670 11.111 -0.000 0.000 0.000 3/23040 110.0 7.670 7.670 9.868 -0.000 0.000 0.000 3/23040 120.0 6.880 6.880 8.881 -0.000 0.000 0.000 3/23040 130.0 6.240 6.240 8.079 -0.000 0.000 0.000 3/23040 140.0 5.712 5.712 7.414 -0.000 0.000 0.000 3/23040 150.0 5.270 5.270 6.854 -0.000 0.000 0.000 3/23040 160.0 4.893 4.893 6.375 -0.000 0.000 0.000 3/23040 170.0 4.569 4.569 5.961 -0.000 0.000 0.000 3/23040 180.0 4.287 4.287 5.599 -0.000 0.000 0.000 3/23040 190.0 4.039 4.039 5.279 -0.000 0.000 0.000 3/23040 200.0 3.820 3.820 4.996 -0.000 0.000 0.000 3/23040 210.0 3.624 3.624 4.742 -0.000 0.000 0.000 3/23040 220.0 3.447 3.447 4.513 -0.000 0.000 0.000 3/23040 230.0 3.288 3.288 4.306 -0.000 0.000 0.000 3/23040 240.0 3.144 3.144 4.118 -0.000 0.000 0.000 3/23040 250.0 3.012 3.012 3.945 -0.000 0.000 0.000 3/23040 260.0 2.891 2.891 3.787 -0.000 0.000 0.000 3/23040 270.0 2.780 2.780 3.642 -0.000 0.000 0.000 3/23040 280.0 2.677 2.677 3.507 -0.000 0.000 0.000 3/23040 290.0 2.582 2.582 3.382 -0.000 0.000 0.000 3/23040 300.0 2.493 2.493 3.266 -0.000 0.000 0.000 3/23040 310.0 2.411 2.411 3.158 -0.000 0.000 0.000 3/23040 320.0 2.333 2.333 3.057 -0.000 0.000 0.000 3/23040 330.0 2.261 2.261 2.962 -0.000 0.000 0.000 3/23040 340.0 2.193 2.193 2.873 -0.000 0.000 0.000 3/23040 350.0 2.130 2.130 2.789 -0.000 0.000 0.000 3/23040 360.0 2.069 2.069 2.710 -0.000 0.000 0.000 3/23040 370.0 2.013 2.013 2.635 -0.000 0.000 0.000 3/23040 380.0 1.959 1.959 2.565 -0.000 0.000 0.000 3/23040 390.0 1.908 1.908 2.498 -0.000 0.000 0.000 3/23040 400.0 1.860 1.860 2.435 -0.000 0.000 0.000 3/23040 410.0 1.814 1.814 2.375 -0.000 0.000 0.000 3/23040 420.0 1.770 1.770 2.317 -0.000 0.000 0.000 3/23040 430.0 1.729 1.729 2.263 -0.000 0.000 0.000 3/23040 440.0 1.689 1.689 2.211 -0.000 0.000 0.000 3/23040 450.0 1.651 1.651 2.161 -0.000 0.000 0.000 3/23040 460.0 1.615 1.615 2.114 -0.000 0.000 0.000 3/23040 470.0 1.581 1.581 2.068 -0.000 0.000 0.000 3/23040 480.0 1.547 1.547 2.025 -0.000 0.000 0.000 3/23040 490.0 1.516 1.516 1.983 -0.000 0.000 0.000 3/23040 500.0 1.485 1.485 1.943 -0.000 0.000 0.000 3/23040 510.0 1.456 1.456 1.904 -0.000 0.000 0.000 3/23040 520.0 1.428 1.428 1.868 -0.000 0.000 0.000 3/23040 530.0 1.401 1.401 1.832 -0.000 0.000 0.000 3/23040 540.0 1.375 1.375 1.798 -0.000 0.000 0.000 3/23040 550.0 1.350 1.350 1.765 -0.000 0.000 0.000 3/23040 560.0 1.325 1.325 1.733 -0.000 0.000 0.000 3/23040 570.0 1.302 1.302 1.703 -0.000 0.000 0.000 3/23040 580.0 1.280 1.280 1.673 -0.000 0.000 0.000 3/23040 590.0 1.258 1.258 1.645 -0.000 0.000 0.000 3/23040 600.0 1.237 1.237 1.617 -0.000 0.000 0.000 3/23040 610.0 1.216 1.216 1.590 -0.000 0.000 0.000 3/23040 620.0 1.197 1.197 1.565 -0.000 0.000 0.000 3/23040 630.0 1.178 1.178 1.540 -0.000 0.000 0.000 3/23040 640.0 1.159 1.159 1.516 -0.000 0.000 0.000 3/23040 650.0 1.141 1.141 1.492 -0.000 0.000 0.000 3/23040 660.0 1.124 1.124 1.469 -0.000 0.000 0.000 3/23040 670.0 1.107 1.107 1.447 -0.000 0.000 0.000 3/23040 680.0 1.091 1.091 1.426 -0.000 0.000 0.000 3/23040 690.0 1.075 1.075 1.405 -0.000 0.000 0.000 3/23040 700.0 1.060 1.060 1.385 -0.000 0.000 0.000 3/23040 710.0 1.045 1.045 1.366 -0.000 0.000 0.000 3/23040 720.0 1.030 1.030 1.347 -0.000 0.000 0.000 3/23040 730.0 1.016 1.016 1.328 -0.000 0.000 0.000 3/23040 740.0 1.002 1.002 1.310 -0.000 0.000 0.000 3/23040 750.0 0.989 0.989 1.293 -0.000 0.000 0.000 3/23040 760.0 0.976 0.976 1.275 -0.000 0.000 0.000 3/23040 770.0 0.963 0.963 1.259 -0.000 0.000 0.000 3/23040 780.0 0.951 0.951 1.243 -0.000 0.000 0.000 3/23040 790.0 0.939 0.939 1.227 -0.000 0.000 0.000 3/23040 800.0 0.927 0.927 1.212 -0.000 0.000 0.000 3/23040 810.0 0.916 0.916 1.197 -0.000 0.000 0.000 3/23040 820.0 0.905 0.905 1.182 -0.000 0.000 0.000 3/23040 830.0 0.894 0.894 1.168 -0.000 0.000 0.000 3/23040 840.0 0.883 0.883 1.154 -0.000 0.000 0.000 3/23040 850.0 0.873 0.873 1.140 -0.000 0.000 0.000 3/23040 860.0 0.862 0.862 1.127 -0.000 0.000 0.000 3/23040 870.0 0.853 0.853 1.114 -0.000 0.000 0.000 3/23040 880.0 0.843 0.843 1.101 -0.000 0.000 0.000 3/23040 890.0 0.833 0.833 1.089 -0.000 0.000 0.000 3/23040 900.0 0.824 0.824 1.077 -0.000 0.000 0.000 3/23040 910.0 0.815 0.815 1.065 -0.000 0.000 0.000 3/23040 920.0 0.806 0.806 1.053 -0.000 0.000 0.000 3/23040 930.0 0.798 0.798 1.042 -0.000 0.000 0.000 3/23040 940.0 0.789 0.789 1.031 -0.000 0.000 0.000 3/23040 950.0 0.781 0.781 1.020 -0.000 0.000 0.000 3/23040 960.0 0.773 0.773 1.009 -0.000 0.000 0.000 3/23040 970.0 0.765 0.765 0.999 -0.000 0.000 0.000 3/23040 980.0 0.757 0.757 0.989 -0.000 0.000 0.000 3/23040 990.0 0.749 0.749 0.979 -0.000 0.000 0.000 3/23040 1000.0 0.742 0.742 0.969 -0.000 0.000 0.000 3/23040 Thermal conductivity related properties were written into "kappa-m1880.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:09:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|