----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:41:03]------------------------- 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: [4 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.189715900000000 -7.053135145000001 0.000000000000000 b 2.189715900000000 7.053135145000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.905813480000003 Atomic positions (fractional): *1 I 0.14628687092759 0.85371312907241 0.43576066700381 126.904 2 I 0.85371312907241 0.14628687092759 0.56423933299619 126.904 *3 I 0.58058084636481 0.41941915363519 0.75000000000000 126.904 4 I 0.41941915363519 0.58058084636481 0.25000000000000 126.904 5 I 0.14628687092759 0.85371312907241 0.06423933299619 126.904 6 I 0.85371312907241 0.14628687092759 0.93576066700381 126.904 *7 La 0.75788581936508 0.24211418063492 0.25000000000000 138.905 8 La 0.24211418063492 0.75788581936508 0.75000000000000 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.379431800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.106270290000003 0.000000000000000 c 0.000000000000000 0.000000000000000 9.905813480000003 Atomic positions (fractional): *1 I 0.50000000000000 0.35371312907241 0.43576066700381 126.904 > 1 2 I 0.00000000000000 0.14628687092759 0.56423933299619 126.904 > 2 *3 I 0.00000000000000 0.41941915363519 0.75000000000000 126.904 > 3 4 I 0.50000000000000 0.08058084636481 0.25000000000000 126.904 > 4 5 I 0.50000000000000 0.35371312907241 0.06423933299619 126.904 > 5 6 I 0.00000000000000 0.14628687092759 0.93576066700381 126.904 > 6 7 I 0.00000000000000 0.85371312907241 0.43576066700381 126.904 > 1 8 I 0.50000000000000 0.64628687092759 0.56423933299619 126.904 > 2 9 I 0.50000000000000 0.91941915363519 0.75000000000000 126.904 > 3 10 I 0.00000000000000 0.58058084636481 0.25000000000000 126.904 > 4 11 I 0.00000000000000 0.85371312907241 0.06423933299619 126.904 > 5 12 I 0.50000000000000 0.64628687092759 0.93576066700381 126.904 > 6 *13 La 0.00000000000000 0.24211418063492 0.25000000000000 138.905 > 7 14 La 0.50000000000000 0.25788581936508 0.75000000000000 138.905 > 8 15 La 0.50000000000000 0.74211418063492 0.25000000000000 138.905 > 7 16 La 0.00000000000000 0.75788581936508 0.75000000000000 138.905 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.517727199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.106270290000003 0.000000000000000 c 0.000000000000000 0.000000000000000 19.811626960000005 Atomic positions (fractional): *1 I 0.12500000000000 0.35371312907241 0.21788033350191 126.904 > 1 2 I 0.37500000000000 0.35371312907241 0.21788033350191 126.904 > 1 3 I 0.62500000000000 0.35371312907241 0.21788033350191 126.904 > 1 4 I 0.87500000000000 0.35371312907241 0.21788033350191 126.904 > 1 5 I 0.12500000000000 0.35371312907241 0.71788033350191 126.904 > 1 6 I 0.37500000000000 0.35371312907241 0.71788033350191 126.904 > 1 7 I 0.62500000000000 0.35371312907241 0.71788033350191 126.904 > 1 8 I 0.87500000000000 0.35371312907241 0.71788033350191 126.904 > 1 9 I 0.00000000000000 0.14628687092759 0.28211966649809 126.904 > 2 10 I 0.25000000000000 0.14628687092759 0.28211966649809 126.904 > 2 11 I 0.50000000000000 0.14628687092759 0.28211966649809 126.904 > 2 12 I 0.75000000000000 0.14628687092759 0.28211966649809 126.904 > 2 13 I 0.00000000000000 0.14628687092759 0.78211966649809 126.904 > 2 14 I 0.25000000000000 0.14628687092759 0.78211966649809 126.904 > 2 15 I 0.50000000000000 0.14628687092759 0.78211966649809 126.904 > 2 16 I 0.75000000000000 0.14628687092759 0.78211966649809 126.904 > 2 *17 I 0.00000000000000 0.41941915363519 0.37500000000000 126.904 > 3 18 I 0.25000000000000 0.41941915363519 0.37500000000000 126.904 > 3 19 I 0.50000000000000 0.41941915363519 0.37500000000000 126.904 > 3 20 I 0.75000000000000 0.41941915363519 0.37500000000000 126.904 > 3 21 I 0.00000000000000 0.41941915363519 0.87500000000000 126.904 > 3 22 I 0.25000000000000 0.41941915363519 0.87500000000000 126.904 > 3 23 I 0.50000000000000 0.41941915363519 0.87500000000000 126.904 > 3 24 I 0.75000000000000 0.41941915363519 0.87500000000000 126.904 > 3 25 I 0.12500000000000 0.08058084636481 0.12500000000000 126.904 > 4 26 I 0.37500000000000 0.08058084636481 0.12500000000000 126.904 > 4 27 I 0.62500000000000 0.08058084636481 0.12500000000000 126.904 > 4 28 I 0.87500000000000 0.08058084636481 0.12500000000000 126.904 > 4 29 I 0.12500000000000 0.08058084636481 0.62500000000000 126.904 > 4 30 I 0.37500000000000 0.08058084636481 0.62500000000000 126.904 > 4 31 I 0.62500000000000 0.08058084636481 0.62500000000000 126.904 > 4 32 I 0.87500000000000 0.08058084636481 0.62500000000000 126.904 > 4 33 I 0.12500000000000 0.35371312907241 0.03211966649809 126.904 > 5 34 I 0.37500000000000 0.35371312907241 0.03211966649809 126.904 > 5 35 I 0.62500000000000 0.35371312907241 0.03211966649809 126.904 > 5 36 I 0.87500000000000 0.35371312907241 0.03211966649809 126.904 > 5 37 I 0.12500000000000 0.35371312907241 0.53211966649809 126.904 > 5 38 I 0.37500000000000 0.35371312907241 0.53211966649809 126.904 > 5 39 I 0.62500000000000 0.35371312907241 0.53211966649809 126.904 > 5 40 I 0.87500000000000 0.35371312907241 0.53211966649809 126.904 > 5 41 I 0.00000000000000 0.14628687092759 0.46788033350191 126.904 > 6 42 I 0.25000000000000 0.14628687092759 0.46788033350191 126.904 > 6 43 I 0.50000000000000 0.14628687092759 0.46788033350191 126.904 > 6 44 I 0.75000000000000 0.14628687092759 0.46788033350191 126.904 > 6 45 I 0.00000000000000 0.14628687092759 0.96788033350191 126.904 > 6 46 I 0.25000000000000 0.14628687092759 0.96788033350191 126.904 > 6 47 I 0.50000000000000 0.14628687092759 0.96788033350191 126.904 > 6 48 I 0.75000000000000 0.14628687092759 0.96788033350191 126.904 > 6 49 I 0.00000000000000 0.85371312907241 0.21788033350191 126.904 > 1 50 I 0.25000000000000 0.85371312907241 0.21788033350191 126.904 > 1 51 I 0.50000000000000 0.85371312907241 0.21788033350191 126.904 > 1 52 I 0.75000000000000 0.85371312907241 0.21788033350191 126.904 > 1 53 I 0.00000000000000 0.85371312907241 0.71788033350191 126.904 > 1 54 I 0.25000000000000 0.85371312907241 0.71788033350191 126.904 > 1 55 I 0.50000000000000 0.85371312907241 0.71788033350191 126.904 > 1 56 I 0.75000000000000 0.85371312907241 0.71788033350191 126.904 > 1 57 I 0.12500000000000 0.64628687092759 0.28211966649809 126.904 > 2 58 I 0.37500000000000 0.64628687092759 0.28211966649809 126.904 > 2 59 I 0.62500000000000 0.64628687092759 0.28211966649809 126.904 > 2 60 I 0.87500000000000 0.64628687092759 0.28211966649809 126.904 > 2 61 I 0.12500000000000 0.64628687092759 0.78211966649809 126.904 > 2 62 I 0.37500000000000 0.64628687092759 0.78211966649809 126.904 > 2 63 I 0.62500000000000 0.64628687092759 0.78211966649809 126.904 > 2 64 I 0.87500000000000 0.64628687092759 0.78211966649809 126.904 > 2 65 I 0.12500000000000 0.91941915363519 0.37500000000000 126.904 > 3 66 I 0.37500000000000 0.91941915363519 0.37500000000000 126.904 > 3 67 I 0.62500000000000 0.91941915363519 0.37500000000000 126.904 > 3 68 I 0.87500000000000 0.91941915363519 0.37500000000000 126.904 > 3 69 I 0.12500000000000 0.91941915363519 0.87500000000000 126.904 > 3 70 I 0.37500000000000 0.91941915363519 0.87500000000000 126.904 > 3 71 I 0.62500000000000 0.91941915363519 0.87500000000000 126.904 > 3 72 I 0.87500000000000 0.91941915363519 0.87500000000000 126.904 > 3 73 I 0.00000000000000 0.58058084636481 0.12500000000000 126.904 > 4 74 I 0.25000000000000 0.58058084636481 0.12500000000000 126.904 > 4 75 I 0.50000000000000 0.58058084636481 0.12500000000000 126.904 > 4 76 I 0.75000000000000 0.58058084636481 0.12500000000000 126.904 > 4 77 I 0.00000000000000 0.58058084636481 0.62500000000000 126.904 > 4 78 I 0.25000000000000 0.58058084636481 0.62500000000000 126.904 > 4 79 I 0.50000000000000 0.58058084636481 0.62500000000000 126.904 > 4 80 I 0.75000000000000 0.58058084636481 0.62500000000000 126.904 > 4 81 I 0.00000000000000 0.85371312907241 0.03211966649809 126.904 > 5 82 I 0.25000000000000 0.85371312907241 0.03211966649809 126.904 > 5 83 I 0.50000000000000 0.85371312907241 0.03211966649809 126.904 > 5 84 I 0.75000000000000 0.85371312907241 0.03211966649809 126.904 > 5 85 I 0.00000000000000 0.85371312907241 0.53211966649809 126.904 > 5 86 I 0.25000000000000 0.85371312907241 0.53211966649809 126.904 > 5 87 I 0.50000000000000 0.85371312907241 0.53211966649809 126.904 > 5 88 I 0.75000000000000 0.85371312907241 0.53211966649809 126.904 > 5 89 I 0.12500000000000 0.64628687092759 0.46788033350191 126.904 > 6 90 I 0.37500000000000 0.64628687092759 0.46788033350191 126.904 > 6 91 I 0.62500000000000 0.64628687092759 0.46788033350191 126.904 > 6 92 I 0.87500000000000 0.64628687092759 0.46788033350191 126.904 > 6 93 I 0.12500000000000 0.64628687092759 0.96788033350191 126.904 > 6 94 I 0.37500000000000 0.64628687092759 0.96788033350191 126.904 > 6 95 I 0.62500000000000 0.64628687092759 0.96788033350191 126.904 > 6 96 I 0.87500000000000 0.64628687092759 0.96788033350191 126.904 > 6 *97 La 0.00000000000000 0.24211418063492 0.12500000000000 138.905 > 7 98 La 0.25000000000000 0.24211418063492 0.12500000000000 138.905 > 7 99 La 0.50000000000000 0.24211418063492 0.12500000000000 138.905 > 7 100 La 0.75000000000000 0.24211418063492 0.12500000000000 138.905 > 7 101 La 0.00000000000000 0.24211418063492 0.62500000000000 138.905 > 7 102 La 0.25000000000000 0.24211418063492 0.62500000000000 138.905 > 7 103 La 0.50000000000000 0.24211418063492 0.62500000000000 138.905 > 7 104 La 0.75000000000000 0.24211418063492 0.62500000000000 138.905 > 7 105 La 0.12500000000000 0.25788581936508 0.37500000000000 138.905 > 8 106 La 0.37500000000000 0.25788581936508 0.37500000000000 138.905 > 8 107 La 0.62500000000000 0.25788581936508 0.37500000000000 138.905 > 8 108 La 0.87500000000000 0.25788581936508 0.37500000000000 138.905 > 8 109 La 0.12500000000000 0.25788581936508 0.87500000000000 138.905 > 8 110 La 0.37500000000000 0.25788581936508 0.87500000000000 138.905 > 8 111 La 0.62500000000000 0.25788581936508 0.87500000000000 138.905 > 8 112 La 0.87500000000000 0.25788581936508 0.87500000000000 138.905 > 8 113 La 0.12500000000000 0.74211418063492 0.12500000000000 138.905 > 7 114 La 0.37500000000000 0.74211418063492 0.12500000000000 138.905 > 7 115 La 0.62500000000000 0.74211418063492 0.12500000000000 138.905 > 7 116 La 0.87500000000000 0.74211418063492 0.12500000000000 138.905 > 7 117 La 0.12500000000000 0.74211418063492 0.62500000000000 138.905 > 7 118 La 0.37500000000000 0.74211418063492 0.62500000000000 138.905 > 7 119 La 0.62500000000000 0.74211418063492 0.62500000000000 138.905 > 7 120 La 0.87500000000000 0.74211418063492 0.62500000000000 138.905 > 7 121 La 0.00000000000000 0.75788581936508 0.37500000000000 138.905 > 8 122 La 0.25000000000000 0.75788581936508 0.37500000000000 138.905 > 8 123 La 0.50000000000000 0.75788581936508 0.37500000000000 138.905 > 8 124 La 0.75000000000000 0.75788581936508 0.37500000000000 138.905 > 8 125 La 0.00000000000000 0.75788581936508 0.87500000000000 138.905 > 8 126 La 0.25000000000000 0.75788581936508 0.87500000000000 138.905 > 8 127 La 0.50000000000000 0.75788581936508 0.87500000000000 138.905 > 8 128 La 0.75000000000000 0.75788581936508 0.87500000000000 138.905 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0208710 0.0000000 0.0000000 0.0000000 4.6530915 0.0000000 0.0000000 0.0000000 6.2342077 -------------------------- Born effective charges -------------------------- 1 I -1.3857896 0.0000000 0.0000000 0.0000000 -0.5745946 -0.1377432 0.0000000 -0.1142130 -1.6804678 2 I -1.3857896 0.0000000 0.0000000 0.0000000 -0.5745946 -0.1377432 0.0000000 -0.1142130 -1.6804678 3 I -1.9341263 0.0000000 0.0000000 0.0000000 -1.1940791 0.0000000 0.0000000 0.0000000 -0.5680663 4 I -1.9341263 0.0000000 0.0000000 0.0000000 -1.1940791 0.0000000 0.0000000 0.0000000 -0.5680663 5 I -1.3857896 0.0000000 0.0000000 0.0000000 -0.5745946 0.1377432 0.0000000 0.1142130 -1.6804678 6 I -1.3857896 0.0000000 0.0000000 0.0000000 -0.5745946 0.1377432 0.0000000 0.1142130 -1.6804678 7 La 4.7057055 0.0000000 0.0000000 0.0000000 2.3432683 0.0000000 0.0000000 0.0000000 3.9290019 8 La 4.7057055 0.0000000 0.0000000 0.0000000 2.3432683 0.0000000 0.0000000 0.0000000 3.9290019 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 6288/6288 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 692 Number of blocks in projector: 692 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 108 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 84 Use standard eigh solver. Tree of FC basis block matrices: - (692, 681), data: False |-- (84, 84), data: True |-- (108, 108), data: True |-- (120, 117), data: True |-- (120, 117), data: True |-- (120, 117), data: True |-- (140, 138), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.711 Solver_block: 160 / 160 - Time: 0.468 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.193 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 6288/6288 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 692 Number of blocks in projector: 692 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 108 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 84 Use standard eigh solver. Tree of FC basis block matrices: - (692, 681), data: False |-- (84, 84), data: True |-- (108, 108), data: True |-- (120, 117), data: True |-- (120, 117), data: True |-- (120, 117), data: True |-- (140, 138), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:41:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:41:13]------------------------- 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): [4 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.189715900000000 -7.053135145000001 0.000000000000000 b 2.189715900000000 7.053135145000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.905813480000003 Atomic positions (fractional): 1 I 0.14628687092759 0.85371312907241 0.43576066700381 126.904 2 I 0.85371312907241 0.14628687092759 0.56423933299619 126.904 3 I 0.58058084636481 0.41941915363519 0.75000000000000 126.904 4 I 0.41941915363519 0.58058084636481 0.25000000000000 126.904 5 I 0.14628687092759 0.85371312907241 0.06423933299619 126.904 6 I 0.85371312907241 0.14628687092759 0.93576066700381 126.904 7 La 0.75788581936508 0.24211418063492 0.25000000000000 138.905 8 La 0.24211418063492 0.75788581936508 0.75000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.517727199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.106270290000003 0.000000000000000 c 0.000000000000000 0.000000000000000 19.811626960000005 Atomic positions (fractional): 1 I 0.12500000000000 0.35371312907241 0.21788033350191 126.904 > 1 2 I 0.37500000000000 0.35371312907241 0.21788033350191 126.904 > 1 3 I 0.62500000000000 0.35371312907241 0.21788033350191 126.904 > 1 4 I 0.87500000000000 0.35371312907241 0.21788033350191 126.904 > 1 5 I 0.12500000000000 0.35371312907241 0.71788033350191 126.904 > 1 6 I 0.37500000000000 0.35371312907241 0.71788033350191 126.904 > 1 7 I 0.62500000000000 0.35371312907241 0.71788033350191 126.904 > 1 8 I 0.87500000000000 0.35371312907241 0.71788033350191 126.904 > 1 9 I 0.00000000000000 0.14628687092759 0.28211966649809 126.904 > 9 10 I 0.25000000000000 0.14628687092759 0.28211966649809 126.904 > 9 11 I 0.50000000000000 0.14628687092759 0.28211966649809 126.904 > 9 12 I 0.75000000000000 0.14628687092759 0.28211966649809 126.904 > 9 13 I 0.00000000000000 0.14628687092759 0.78211966649809 126.904 > 9 14 I 0.25000000000000 0.14628687092759 0.78211966649809 126.904 > 9 15 I 0.50000000000000 0.14628687092759 0.78211966649809 126.904 > 9 16 I 0.75000000000000 0.14628687092759 0.78211966649809 126.904 > 9 17 I 0.00000000000000 0.41941915363519 0.37500000000000 126.904 > 17 18 I 0.25000000000000 0.41941915363519 0.37500000000000 126.904 > 17 19 I 0.50000000000000 0.41941915363519 0.37500000000000 126.904 > 17 20 I 0.75000000000000 0.41941915363519 0.37500000000000 126.904 > 17 21 I 0.00000000000000 0.41941915363519 0.87500000000000 126.904 > 17 22 I 0.25000000000000 0.41941915363519 0.87500000000000 126.904 > 17 23 I 0.50000000000000 0.41941915363519 0.87500000000000 126.904 > 17 24 I 0.75000000000000 0.41941915363519 0.87500000000000 126.904 > 17 25 I 0.12500000000000 0.08058084636481 0.12500000000000 126.904 > 25 26 I 0.37500000000000 0.08058084636481 0.12500000000000 126.904 > 25 27 I 0.62500000000000 0.08058084636481 0.12500000000000 126.904 > 25 28 I 0.87500000000000 0.08058084636481 0.12500000000000 126.904 > 25 29 I 0.12500000000000 0.08058084636481 0.62500000000000 126.904 > 25 30 I 0.37500000000000 0.08058084636481 0.62500000000000 126.904 > 25 31 I 0.62500000000000 0.08058084636481 0.62500000000000 126.904 > 25 32 I 0.87500000000000 0.08058084636481 0.62500000000000 126.904 > 25 33 I 0.12500000000000 0.35371312907241 0.03211966649809 126.904 > 33 34 I 0.37500000000000 0.35371312907241 0.03211966649809 126.904 > 33 35 I 0.62500000000000 0.35371312907241 0.03211966649809 126.904 > 33 36 I 0.87500000000000 0.35371312907241 0.03211966649809 126.904 > 33 37 I 0.12500000000000 0.35371312907241 0.53211966649809 126.904 > 33 38 I 0.37500000000000 0.35371312907241 0.53211966649809 126.904 > 33 39 I 0.62500000000000 0.35371312907241 0.53211966649809 126.904 > 33 40 I 0.87500000000000 0.35371312907241 0.53211966649809 126.904 > 33 41 I 0.00000000000000 0.14628687092759 0.46788033350191 126.904 > 41 42 I 0.25000000000000 0.14628687092759 0.46788033350191 126.904 > 41 43 I 0.50000000000000 0.14628687092759 0.46788033350191 126.904 > 41 44 I 0.75000000000000 0.14628687092759 0.46788033350191 126.904 > 41 45 I 0.00000000000000 0.14628687092759 0.96788033350191 126.904 > 41 46 I 0.25000000000000 0.14628687092759 0.96788033350191 126.904 > 41 47 I 0.50000000000000 0.14628687092759 0.96788033350191 126.904 > 41 48 I 0.75000000000000 0.14628687092759 0.96788033350191 126.904 > 41 49 I 0.00000000000000 0.85371312907241 0.21788033350191 126.904 > 1 50 I 0.25000000000000 0.85371312907241 0.21788033350191 126.904 > 1 51 I 0.50000000000000 0.85371312907241 0.21788033350191 126.904 > 1 52 I 0.75000000000000 0.85371312907241 0.21788033350191 126.904 > 1 53 I 0.00000000000000 0.85371312907241 0.71788033350191 126.904 > 1 54 I 0.25000000000000 0.85371312907241 0.71788033350191 126.904 > 1 55 I 0.50000000000000 0.85371312907241 0.71788033350191 126.904 > 1 56 I 0.75000000000000 0.85371312907241 0.71788033350191 126.904 > 1 57 I 0.12500000000000 0.64628687092759 0.28211966649809 126.904 > 9 58 I 0.37500000000000 0.64628687092759 0.28211966649809 126.904 > 9 59 I 0.62500000000000 0.64628687092759 0.28211966649809 126.904 > 9 60 I 0.87500000000000 0.64628687092759 0.28211966649809 126.904 > 9 61 I 0.12500000000000 0.64628687092759 0.78211966649809 126.904 > 9 62 I 0.37500000000000 0.64628687092759 0.78211966649809 126.904 > 9 63 I 0.62500000000000 0.64628687092759 0.78211966649809 126.904 > 9 64 I 0.87500000000000 0.64628687092759 0.78211966649809 126.904 > 9 65 I 0.12500000000000 0.91941915363519 0.37500000000000 126.904 > 17 66 I 0.37500000000000 0.91941915363519 0.37500000000000 126.904 > 17 67 I 0.62500000000000 0.91941915363519 0.37500000000000 126.904 > 17 68 I 0.87500000000000 0.91941915363519 0.37500000000000 126.904 > 17 69 I 0.12500000000000 0.91941915363519 0.87500000000000 126.904 > 17 70 I 0.37500000000000 0.91941915363519 0.87500000000000 126.904 > 17 71 I 0.62500000000000 0.91941915363519 0.87500000000000 126.904 > 17 72 I 0.87500000000000 0.91941915363519 0.87500000000000 126.904 > 17 73 I 0.00000000000000 0.58058084636481 0.12500000000000 126.904 > 25 74 I 0.25000000000000 0.58058084636481 0.12500000000000 126.904 > 25 75 I 0.50000000000000 0.58058084636481 0.12500000000000 126.904 > 25 76 I 0.75000000000000 0.58058084636481 0.12500000000000 126.904 > 25 77 I 0.00000000000000 0.58058084636481 0.62500000000000 126.904 > 25 78 I 0.25000000000000 0.58058084636481 0.62500000000000 126.904 > 25 79 I 0.50000000000000 0.58058084636481 0.62500000000000 126.904 > 25 80 I 0.75000000000000 0.58058084636481 0.62500000000000 126.904 > 25 81 I 0.00000000000000 0.85371312907241 0.03211966649809 126.904 > 33 82 I 0.25000000000000 0.85371312907241 0.03211966649809 126.904 > 33 83 I 0.50000000000000 0.85371312907241 0.03211966649809 126.904 > 33 84 I 0.75000000000000 0.85371312907241 0.03211966649809 126.904 > 33 85 I 0.00000000000000 0.85371312907241 0.53211966649809 126.904 > 33 86 I 0.25000000000000 0.85371312907241 0.53211966649809 126.904 > 33 87 I 0.50000000000000 0.85371312907241 0.53211966649809 126.904 > 33 88 I 0.75000000000000 0.85371312907241 0.53211966649809 126.904 > 33 89 I 0.12500000000000 0.64628687092759 0.46788033350191 126.904 > 41 90 I 0.37500000000000 0.64628687092759 0.46788033350191 126.904 > 41 91 I 0.62500000000000 0.64628687092759 0.46788033350191 126.904 > 41 92 I 0.87500000000000 0.64628687092759 0.46788033350191 126.904 > 41 93 I 0.12500000000000 0.64628687092759 0.96788033350191 126.904 > 41 94 I 0.37500000000000 0.64628687092759 0.96788033350191 126.904 > 41 95 I 0.62500000000000 0.64628687092759 0.96788033350191 126.904 > 41 96 I 0.87500000000000 0.64628687092759 0.96788033350191 126.904 > 41 97 La 0.00000000000000 0.24211418063492 0.12500000000000 138.905 > 97 98 La 0.25000000000000 0.24211418063492 0.12500000000000 138.905 > 97 99 La 0.50000000000000 0.24211418063492 0.12500000000000 138.905 > 97 100 La 0.75000000000000 0.24211418063492 0.12500000000000 138.905 > 97 101 La 0.00000000000000 0.24211418063492 0.62500000000000 138.905 > 97 102 La 0.25000000000000 0.24211418063492 0.62500000000000 138.905 > 97 103 La 0.50000000000000 0.24211418063492 0.62500000000000 138.905 > 97 104 La 0.75000000000000 0.24211418063492 0.62500000000000 138.905 > 97 105 La 0.12500000000000 0.25788581936508 0.37500000000000 138.905 > 105 106 La 0.37500000000000 0.25788581936508 0.37500000000000 138.905 > 105 107 La 0.62500000000000 0.25788581936508 0.37500000000000 138.905 > 105 108 La 0.87500000000000 0.25788581936508 0.37500000000000 138.905 > 105 109 La 0.12500000000000 0.25788581936508 0.87500000000000 138.905 > 105 110 La 0.37500000000000 0.25788581936508 0.87500000000000 138.905 > 105 111 La 0.62500000000000 0.25788581936508 0.87500000000000 138.905 > 105 112 La 0.87500000000000 0.25788581936508 0.87500000000000 138.905 > 105 113 La 0.12500000000000 0.74211418063492 0.12500000000000 138.905 > 97 114 La 0.37500000000000 0.74211418063492 0.12500000000000 138.905 > 97 115 La 0.62500000000000 0.74211418063492 0.12500000000000 138.905 > 97 116 La 0.87500000000000 0.74211418063492 0.12500000000000 138.905 > 97 117 La 0.12500000000000 0.74211418063492 0.62500000000000 138.905 > 97 118 La 0.37500000000000 0.74211418063492 0.62500000000000 138.905 > 97 119 La 0.62500000000000 0.74211418063492 0.62500000000000 138.905 > 97 120 La 0.87500000000000 0.74211418063492 0.62500000000000 138.905 > 97 121 La 0.00000000000000 0.75788581936508 0.37500000000000 138.905 > 105 122 La 0.25000000000000 0.75788581936508 0.37500000000000 138.905 > 105 123 La 0.50000000000000 0.75788581936508 0.37500000000000 138.905 > 105 124 La 0.75000000000000 0.75788581936508 0.37500000000000 138.905 > 105 125 La 0.00000000000000 0.75788581936508 0.87500000000000 138.905 > 105 126 La 0.25000000000000 0.75788581936508 0.87500000000000 138.905 > 105 127 La 0.50000000000000 0.75788581936508 0.87500000000000 138.905 > 105 128 La 0.75000000000000 0.75788581936508 0.87500000000000 138.905 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0208710 0.0000000 0.0000000 0.0000000 4.6530915 0.0000000 0.0000000 0.0000000 6.2342077 -------------------------- Born effective charges -------------------------- 1 I -1.3857896 0.0000000 0.0000000 0.0000000 -0.5745946 -0.1377432 0.0000000 -0.1142130 -1.6804678 2 I -1.3857896 0.0000000 0.0000000 0.0000000 -0.5745946 -0.1377432 0.0000000 -0.1142130 -1.6804678 3 I -1.9341263 0.0000000 0.0000000 0.0000000 -1.1940791 0.0000000 0.0000000 0.0000000 -0.5680663 4 I -1.9341263 0.0000000 0.0000000 0.0000000 -1.1940791 0.0000000 0.0000000 0.0000000 -0.5680663 5 I -1.3857896 0.0000000 0.0000000 0.0000000 -0.5745946 0.1377432 0.0000000 0.1142130 -1.6804678 6 I -1.3857896 0.0000000 0.0000000 0.0000000 -0.5745946 0.1377432 0.0000000 0.1142130 -1.6804678 7 La 4.7057055 0.0000000 0.0000000 0.0000000 2.3432683 0.0000000 0.0000000 0.0000000 3.9290019 8 La 4.7057055 0.0000000 0.0000000 0.0000000 2.3432683 0.0000000 0.0000000 0.0000000 3.9290019 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyx) -0.00000000 (yyx) -0.00000000 (yxy) 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 06:41:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:41:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.189715900000000 -7.053135145000001 0.000000000000000 b 2.189715900000000 7.053135145000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.905813480000003 Atomic positions (fractional): 1 I 0.14628687092759 0.85371312907241 0.43576066700381 126.904 2 I 0.85371312907241 0.14628687092759 0.56423933299619 126.904 3 I 0.58058084636481 0.41941915363519 0.75000000000000 126.904 4 I 0.41941915363519 0.58058084636481 0.25000000000000 126.904 5 I 0.14628687092759 0.85371312907241 0.06423933299619 126.904 6 I 0.85371312907241 0.14628687092759 0.93576066700381 126.904 7 La 0.75788581936508 0.24211418063492 0.25000000000000 138.905 8 La 0.24211418063492 0.75788581936508 0.75000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.517727199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.106270290000003 0.000000000000000 c 0.000000000000000 0.000000000000000 19.811626960000005 Atomic positions (fractional): 1 I 0.12500000000000 0.35371312907241 0.21788033350191 126.904 > 1 2 I 0.37500000000000 0.35371312907241 0.21788033350191 126.904 > 1 3 I 0.62500000000000 0.35371312907241 0.21788033350191 126.904 > 1 4 I 0.87500000000000 0.35371312907241 0.21788033350191 126.904 > 1 5 I 0.12500000000000 0.35371312907241 0.71788033350191 126.904 > 1 6 I 0.37500000000000 0.35371312907241 0.71788033350191 126.904 > 1 7 I 0.62500000000000 0.35371312907241 0.71788033350191 126.904 > 1 8 I 0.87500000000000 0.35371312907241 0.71788033350191 126.904 > 1 9 I 0.00000000000000 0.14628687092759 0.28211966649809 126.904 > 9 10 I 0.25000000000000 0.14628687092759 0.28211966649809 126.904 > 9 11 I 0.50000000000000 0.14628687092759 0.28211966649809 126.904 > 9 12 I 0.75000000000000 0.14628687092759 0.28211966649809 126.904 > 9 13 I 0.00000000000000 0.14628687092759 0.78211966649809 126.904 > 9 14 I 0.25000000000000 0.14628687092759 0.78211966649809 126.904 > 9 15 I 0.50000000000000 0.14628687092759 0.78211966649809 126.904 > 9 16 I 0.75000000000000 0.14628687092759 0.78211966649809 126.904 > 9 17 I 0.00000000000000 0.41941915363519 0.37500000000000 126.904 > 17 18 I 0.25000000000000 0.41941915363519 0.37500000000000 126.904 > 17 19 I 0.50000000000000 0.41941915363519 0.37500000000000 126.904 > 17 20 I 0.75000000000000 0.41941915363519 0.37500000000000 126.904 > 17 21 I 0.00000000000000 0.41941915363519 0.87500000000000 126.904 > 17 22 I 0.25000000000000 0.41941915363519 0.87500000000000 126.904 > 17 23 I 0.50000000000000 0.41941915363519 0.87500000000000 126.904 > 17 24 I 0.75000000000000 0.41941915363519 0.87500000000000 126.904 > 17 25 I 0.12500000000000 0.08058084636481 0.12500000000000 126.904 > 25 26 I 0.37500000000000 0.08058084636481 0.12500000000000 126.904 > 25 27 I 0.62500000000000 0.08058084636481 0.12500000000000 126.904 > 25 28 I 0.87500000000000 0.08058084636481 0.12500000000000 126.904 > 25 29 I 0.12500000000000 0.08058084636481 0.62500000000000 126.904 > 25 30 I 0.37500000000000 0.08058084636481 0.62500000000000 126.904 > 25 31 I 0.62500000000000 0.08058084636481 0.62500000000000 126.904 > 25 32 I 0.87500000000000 0.08058084636481 0.62500000000000 126.904 > 25 33 I 0.12500000000000 0.35371312907241 0.03211966649809 126.904 > 33 34 I 0.37500000000000 0.35371312907241 0.03211966649809 126.904 > 33 35 I 0.62500000000000 0.35371312907241 0.03211966649809 126.904 > 33 36 I 0.87500000000000 0.35371312907241 0.03211966649809 126.904 > 33 37 I 0.12500000000000 0.35371312907241 0.53211966649809 126.904 > 33 38 I 0.37500000000000 0.35371312907241 0.53211966649809 126.904 > 33 39 I 0.62500000000000 0.35371312907241 0.53211966649809 126.904 > 33 40 I 0.87500000000000 0.35371312907241 0.53211966649809 126.904 > 33 41 I 0.00000000000000 0.14628687092759 0.46788033350191 126.904 > 41 42 I 0.25000000000000 0.14628687092759 0.46788033350191 126.904 > 41 43 I 0.50000000000000 0.14628687092759 0.46788033350191 126.904 > 41 44 I 0.75000000000000 0.14628687092759 0.46788033350191 126.904 > 41 45 I 0.00000000000000 0.14628687092759 0.96788033350191 126.904 > 41 46 I 0.25000000000000 0.14628687092759 0.96788033350191 126.904 > 41 47 I 0.50000000000000 0.14628687092759 0.96788033350191 126.904 > 41 48 I 0.75000000000000 0.14628687092759 0.96788033350191 126.904 > 41 49 I 0.00000000000000 0.85371312907241 0.21788033350191 126.904 > 1 50 I 0.25000000000000 0.85371312907241 0.21788033350191 126.904 > 1 51 I 0.50000000000000 0.85371312907241 0.21788033350191 126.904 > 1 52 I 0.75000000000000 0.85371312907241 0.21788033350191 126.904 > 1 53 I 0.00000000000000 0.85371312907241 0.71788033350191 126.904 > 1 54 I 0.25000000000000 0.85371312907241 0.71788033350191 126.904 > 1 55 I 0.50000000000000 0.85371312907241 0.71788033350191 126.904 > 1 56 I 0.75000000000000 0.85371312907241 0.71788033350191 126.904 > 1 57 I 0.12500000000000 0.64628687092759 0.28211966649809 126.904 > 9 58 I 0.37500000000000 0.64628687092759 0.28211966649809 126.904 > 9 59 I 0.62500000000000 0.64628687092759 0.28211966649809 126.904 > 9 60 I 0.87500000000000 0.64628687092759 0.28211966649809 126.904 > 9 61 I 0.12500000000000 0.64628687092759 0.78211966649809 126.904 > 9 62 I 0.37500000000000 0.64628687092759 0.78211966649809 126.904 > 9 63 I 0.62500000000000 0.64628687092759 0.78211966649809 126.904 > 9 64 I 0.87500000000000 0.64628687092759 0.78211966649809 126.904 > 9 65 I 0.12500000000000 0.91941915363519 0.37500000000000 126.904 > 17 66 I 0.37500000000000 0.91941915363519 0.37500000000000 126.904 > 17 67 I 0.62500000000000 0.91941915363519 0.37500000000000 126.904 > 17 68 I 0.87500000000000 0.91941915363519 0.37500000000000 126.904 > 17 69 I 0.12500000000000 0.91941915363519 0.87500000000000 126.904 > 17 70 I 0.37500000000000 0.91941915363519 0.87500000000000 126.904 > 17 71 I 0.62500000000000 0.91941915363519 0.87500000000000 126.904 > 17 72 I 0.87500000000000 0.91941915363519 0.87500000000000 126.904 > 17 73 I 0.00000000000000 0.58058084636481 0.12500000000000 126.904 > 25 74 I 0.25000000000000 0.58058084636481 0.12500000000000 126.904 > 25 75 I 0.50000000000000 0.58058084636481 0.12500000000000 126.904 > 25 76 I 0.75000000000000 0.58058084636481 0.12500000000000 126.904 > 25 77 I 0.00000000000000 0.58058084636481 0.62500000000000 126.904 > 25 78 I 0.25000000000000 0.58058084636481 0.62500000000000 126.904 > 25 79 I 0.50000000000000 0.58058084636481 0.62500000000000 126.904 > 25 80 I 0.75000000000000 0.58058084636481 0.62500000000000 126.904 > 25 81 I 0.00000000000000 0.85371312907241 0.03211966649809 126.904 > 33 82 I 0.25000000000000 0.85371312907241 0.03211966649809 126.904 > 33 83 I 0.50000000000000 0.85371312907241 0.03211966649809 126.904 > 33 84 I 0.75000000000000 0.85371312907241 0.03211966649809 126.904 > 33 85 I 0.00000000000000 0.85371312907241 0.53211966649809 126.904 > 33 86 I 0.25000000000000 0.85371312907241 0.53211966649809 126.904 > 33 87 I 0.50000000000000 0.85371312907241 0.53211966649809 126.904 > 33 88 I 0.75000000000000 0.85371312907241 0.53211966649809 126.904 > 33 89 I 0.12500000000000 0.64628687092759 0.46788033350191 126.904 > 41 90 I 0.37500000000000 0.64628687092759 0.46788033350191 126.904 > 41 91 I 0.62500000000000 0.64628687092759 0.46788033350191 126.904 > 41 92 I 0.87500000000000 0.64628687092759 0.46788033350191 126.904 > 41 93 I 0.12500000000000 0.64628687092759 0.96788033350191 126.904 > 41 94 I 0.37500000000000 0.64628687092759 0.96788033350191 126.904 > 41 95 I 0.62500000000000 0.64628687092759 0.96788033350191 126.904 > 41 96 I 0.87500000000000 0.64628687092759 0.96788033350191 126.904 > 41 97 La 0.00000000000000 0.24211418063492 0.12500000000000 138.905 > 97 98 La 0.25000000000000 0.24211418063492 0.12500000000000 138.905 > 97 99 La 0.50000000000000 0.24211418063492 0.12500000000000 138.905 > 97 100 La 0.75000000000000 0.24211418063492 0.12500000000000 138.905 > 97 101 La 0.00000000000000 0.24211418063492 0.62500000000000 138.905 > 97 102 La 0.25000000000000 0.24211418063492 0.62500000000000 138.905 > 97 103 La 0.50000000000000 0.24211418063492 0.62500000000000 138.905 > 97 104 La 0.75000000000000 0.24211418063492 0.62500000000000 138.905 > 97 105 La 0.12500000000000 0.25788581936508 0.37500000000000 138.905 > 105 106 La 0.37500000000000 0.25788581936508 0.37500000000000 138.905 > 105 107 La 0.62500000000000 0.25788581936508 0.37500000000000 138.905 > 105 108 La 0.87500000000000 0.25788581936508 0.37500000000000 138.905 > 105 109 La 0.12500000000000 0.25788581936508 0.87500000000000 138.905 > 105 110 La 0.37500000000000 0.25788581936508 0.87500000000000 138.905 > 105 111 La 0.62500000000000 0.25788581936508 0.87500000000000 138.905 > 105 112 La 0.87500000000000 0.25788581936508 0.87500000000000 138.905 > 105 113 La 0.12500000000000 0.74211418063492 0.12500000000000 138.905 > 97 114 La 0.37500000000000 0.74211418063492 0.12500000000000 138.905 > 97 115 La 0.62500000000000 0.74211418063492 0.12500000000000 138.905 > 97 116 La 0.87500000000000 0.74211418063492 0.12500000000000 138.905 > 97 117 La 0.12500000000000 0.74211418063492 0.62500000000000 138.905 > 97 118 La 0.37500000000000 0.74211418063492 0.62500000000000 138.905 > 97 119 La 0.62500000000000 0.74211418063492 0.62500000000000 138.905 > 97 120 La 0.87500000000000 0.74211418063492 0.62500000000000 138.905 > 97 121 La 0.00000000000000 0.75788581936508 0.37500000000000 138.905 > 105 122 La 0.25000000000000 0.75788581936508 0.37500000000000 138.905 > 105 123 La 0.50000000000000 0.75788581936508 0.37500000000000 138.905 > 105 124 La 0.75000000000000 0.75788581936508 0.37500000000000 138.905 > 105 125 La 0.00000000000000 0.75788581936508 0.87500000000000 138.905 > 105 126 La 0.25000000000000 0.75788581936508 0.87500000000000 138.905 > 105 127 La 0.50000000000000 0.75788581936508 0.87500000000000 138.905 > 105 128 La 0.75000000000000 0.75788581936508 0.87500000000000 138.905 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0208710 0.0000000 0.0000000 0.0000000 4.6530915 0.0000000 0.0000000 0.0000000 6.2342077 -------------------------- Born effective charges -------------------------- 1 I -1.3857896 0.0000000 0.0000000 0.0000000 -0.5745946 -0.1377432 0.0000000 -0.1142130 -1.6804678 2 I -1.3857896 0.0000000 0.0000000 0.0000000 -0.5745946 -0.1377432 0.0000000 -0.1142130 -1.6804678 3 I -1.9341263 0.0000000 0.0000000 0.0000000 -1.1940791 0.0000000 0.0000000 0.0000000 -0.5680663 4 I -1.9341263 0.0000000 0.0000000 0.0000000 -1.1940791 0.0000000 0.0000000 0.0000000 -0.5680663 5 I -1.3857896 0.0000000 0.0000000 0.0000000 -0.5745946 0.1377432 0.0000000 0.1142130 -1.6804678 6 I -1.3857896 0.0000000 0.0000000 0.0000000 -0.5745946 0.1377432 0.0000000 0.1142130 -1.6804678 7 La 4.7057055 0.0000000 0.0000000 0.0000000 2.3432683 0.0000000 0.0000000 0.0000000 3.9290019 8 La 4.7057055 0.0000000 0.0000000 0.0000000 2.3432683 0.0000000 0.0000000 0.0000000 3.9290019 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyx) -0.00000000 (yyx) -0.00000000 (yxy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 5 ] 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: 0.62, Number of G-points: 295, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/129) ======================= 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 4.65e-08 4.65e-08 Number of triplets: 129 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 1.307 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.531 ( 0.000 0.000 0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 3.223 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.545 ( 0.000 0.000 0.000) 0.000 4.056 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/129) ======================= q-point: ( 0.08 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.213 ( 10.642 -2.308 0.000) 10.890 0.360 ( 18.460 -1.148 0.000) 18.495 0.545 ( 27.094 -2.230 0.000) 27.185 1.330 ( 2.478 0.332 0.000) 2.500 1.472 ( 2.498 0.094 0.000) 2.500 1.615 ( 0.793 0.274 0.000) 0.839 1.669 ( 8.120 -0.184 0.000) 8.122 1.911 ( -0.759 -0.004 0.000) 0.759 2.035 ( -5.873 0.480 0.000) 5.893 2.071 ( -0.692 -0.118 0.000) 0.702 2.307 ( 2.065 -0.380 0.000) 2.100 2.371 ( 1.837 -0.265 0.000) 1.856 2.493 ( -2.974 2.178 0.000) 3.686 2.522 ( -1.447 -0.734 0.000) 1.623 2.527 ( 5.230 -0.057 0.000) 5.230 2.855 ( 1.392 0.444 0.000) 1.462 3.198 ( -2.574 -0.137 0.000) 2.578 3.468 ( -0.303 -0.171 0.000) 0.348 3.515 ( -3.038 -0.076 0.000) 3.039 3.543 ( 7.617 -0.080 0.000) 7.617 3.998 ( -5.925 0.222 0.000) 5.929 4.062 ( -3.601 -0.803 0.000) 3.690 4.262 ( 0.059 14.713 0.000) 14.713 4.680 ( -0.327 2.862 0.000) 2.881 ======================= Grid point 2 (3/129) ======================= q-point: ( 0.17 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 4.65e-08 4.65e-08 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 11.411 -0.720 0.000) 11.434 0.714 ( 17.965 -1.009 0.000) 17.993 1.037 ( 22.864 -0.948 0.000) 22.884 1.400 ( 5.508 0.564 0.000) 5.537 1.524 ( 2.328 0.091 0.000) 2.329 1.636 ( 1.576 0.395 0.000) 1.625 1.855 ( 10.358 -0.148 0.000) 10.359 1.900 ( -4.075 0.178 0.000) 4.079 1.906 ( -2.687 -0.162 0.000) 2.692 2.051 ( -1.327 0.708 0.000) 1.504 2.349 ( 1.247 -0.177 0.000) 1.259 2.422 ( -2.466 1.428 0.000) 2.850 2.422 ( 3.272 -0.196 0.000) 3.277 2.508 ( 0.079 -0.893 0.000) 0.897 2.635 ( 5.535 -0.308 0.000) 5.543 2.878 ( 1.162 0.896 0.000) 1.467 3.133 ( -4.130 -0.266 0.000) 4.139 3.435 ( -5.302 -0.142 0.000) 5.304 3.463 ( -0.334 -0.237 0.000) 0.409 3.728 ( 10.990 0.420 0.000) 10.999 3.840 ( -10.074 0.440 0.000) 10.084 3.972 ( -6.337 -1.203 0.000) 6.450 4.122 ( -9.904 -0.035 0.000) 9.905 4.668 ( 2.456 7.606 0.000) 7.993 ======================= Grid point 3 (4/129) ======================= q-point: ( 0.25 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 11.611 1.531 0.000) 11.711 1.051 ( 16.725 -0.794 0.000) 16.744 1.350 ( 8.609 2.253 0.000) 8.899 1.537 ( -1.271 -0.289 0.000) 1.304 1.583 ( 14.830 -0.267 0.000) 14.833 1.655 ( -0.360 0.707 0.000) 0.793 1.787 ( -3.422 -0.366 0.000) 3.442 1.947 ( 3.901 0.330 0.000) 3.915 2.014 ( -1.662 0.766 0.000) 1.830 2.039 ( 8.625 0.014 0.000) 8.625 2.340 ( -0.453 0.719 0.000) 0.850 2.399 ( -0.915 -1.806 0.000) 2.024 2.487 ( 3.260 0.228 0.000) 3.268 2.551 ( 3.474 -0.864 0.000) 3.580 2.728 ( 3.657 -0.622 0.000) 3.710 2.878 ( -1.135 0.434 0.000) 1.216 3.059 ( -3.231 -0.092 0.000) 3.232 3.325 ( -6.066 -0.176 0.000) 6.069 3.456 ( -0.657 -0.131 0.000) 0.670 3.626 ( -11.486 0.662 0.000) 11.505 3.826 ( -7.600 -0.823 0.000) 7.644 3.849 ( -8.873 -1.780 0.000) 9.050 4.012 ( 7.141 -0.133 0.000) 7.142 4.678 ( 2.540 6.323 0.000) 6.814 ======================= Grid point 4 (5/129) ======================= q-point: ( 0.33 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 4.65e-08 4.65e-08 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 11.152 3.548 0.000) 11.702 1.349 ( 13.864 -0.456 0.000) 13.872 1.406 ( 0.274 2.877 0.000) 2.890 1.490 ( -3.393 -0.585 0.000) 3.443 1.590 ( -4.368 0.632 0.000) 4.413 1.815 ( 4.688 -0.692 0.000) 4.739 1.871 ( 13.835 0.976 0.000) 13.870 1.941 ( -3.291 0.691 0.000) 3.363 2.069 ( 6.073 0.554 0.000) 6.099 2.175 ( 5.515 0.696 0.000) 5.559 2.365 ( 2.969 -1.594 0.000) 3.370 2.404 ( 0.799 -2.013 0.000) 2.166 2.534 ( 1.796 0.755 0.000) 1.948 2.623 ( 2.901 -1.477 0.000) 3.256 2.769 ( -0.082 -0.904 0.000) 0.908 2.824 ( -4.475 -1.044 0.000) 4.595 3.026 ( -0.112 0.613 0.000) 0.623 3.221 ( -4.480 -0.174 0.000) 4.483 3.414 ( -9.862 0.792 0.000) 9.894 3.420 ( -4.338 -0.281 0.000) 4.347 3.623 ( -9.992 -1.817 0.000) 10.156 3.705 ( -6.906 -0.579 0.000) 6.930 4.212 ( 11.218 1.033 0.000) 11.265 4.677 ( 0.398 4.026 0.000) 4.046 ======================= Grid point 5 (6/129) ======================= q-point: ( 0.42 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 10.222 3.883 0.000) 10.935 1.346 ( -5.052 0.948 0.000) 5.140 1.429 ( -2.555 -0.264 0.000) 2.569 1.501 ( -1.738 0.188 0.000) 1.748 1.597 ( 8.858 -0.189 0.000) 8.860 1.859 ( -4.748 0.476 0.000) 4.772 1.944 ( 7.680 -1.211 0.000) 7.775 2.081 ( 9.110 1.987 0.000) 9.324 2.152 ( 1.799 0.951 0.000) 2.035 2.227 ( 0.448 0.290 0.000) 0.534 2.444 ( 3.276 -1.771 0.000) 3.724 2.475 ( 5.239 -1.124 0.000) 5.358 2.557 ( 2.054 1.034 0.000) 2.299 2.664 ( 0.061 -2.105 0.000) 2.106 2.730 ( -4.430 -0.993 0.000) 4.540 2.737 ( -4.826 -1.126 0.000) 4.956 3.045 ( 2.455 0.347 0.000) 2.479 3.169 ( -1.024 -0.251 0.000) 1.054 3.258 ( -5.858 0.688 0.000) 5.899 3.274 ( -9.470 -0.563 0.000) 9.486 3.532 ( -1.239 0.224 0.000) 1.259 3.596 ( -4.634 -0.563 0.000) 4.668 4.402 ( 9.072 0.648 0.000) 9.095 4.638 ( -2.752 2.083 0.000) 3.451 ======================= Grid point 6 (7/129) ======================= q-point: (-0.50 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 4.65e-08 4.65e-08 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 0.000 -0.000 0.000) 0.000 1.245 ( 0.000 -0.000 0.000) 0.000 1.403 ( 0.000 -0.000 0.000) 0.000 1.478 ( 0.000 -0.000 0.000) 0.000 1.741 ( 0.000 -0.000 0.000) 0.000 1.757 ( -0.000 -0.000 0.000) 0.000 2.078 ( 0.000 -0.000 0.000) 0.000 2.115 ( -0.000 0.000 0.000) 0.000 2.184 ( 0.000 -0.000 0.000) 0.000 2.209 ( -0.000 -0.000 0.000) 0.000 2.491 ( 0.000 -0.000 0.000) 0.000 2.544 ( 0.000 -0.000 0.000) 0.000 2.608 ( 0.000 -0.000 0.000) 0.000 2.651 ( -0.000 -0.000 0.000) 0.000 2.663 ( 0.000 -0.000 0.000) 0.000 2.682 ( 0.000 -0.000 0.000) 0.000 3.113 ( 0.000 -0.000 0.000) 0.000 3.133 ( -0.000 -0.000 0.000) 0.000 3.180 ( 0.000 -0.000 0.000) 0.000 3.182 ( -0.000 0.000 0.000) 0.000 3.531 ( -0.000 -0.000 0.000) 0.000 3.544 ( 0.000 0.000 0.000) 0.000 4.540 ( 0.000 -0.000 0.000) 0.000 4.552 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 14 (8/129) ======================= q-point: ( 0.08 0.08 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 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 12.194 0.000 0.000) 12.194 0.707 ( 18.169 0.000 0.000) 18.169 1.031 ( 23.647 0.000 0.000) 23.647 1.404 ( 5.400 0.000 0.000) 5.400 1.525 ( 2.270 0.000 0.000) 2.270 1.638 ( 1.536 0.000 0.000) 1.536 1.854 ( 10.399 0.000 0.000) 10.399 1.903 ( -7.324 -0.000 0.000) 7.324 1.904 ( 0.553 0.000 0.000) 0.553 2.055 ( -1.325 -0.000 0.000) 1.325 2.348 ( 1.770 0.000 0.000) 1.770 2.421 ( 3.391 0.000 0.000) 3.391 2.432 ( -3.839 -0.000 0.000) 3.839 2.501 ( 0.370 0.000 0.000) 0.370 2.633 ( 5.482 0.000 0.000) 5.482 2.884 ( 1.084 0.000 0.000) 1.084 3.131 ( -4.122 -0.000 0.000) 4.122 3.434 ( -5.298 -0.000 0.000) 5.298 3.461 ( -0.294 -0.000 0.000) 0.294 3.731 ( 11.170 0.000 0.000) 11.170 3.842 ( -10.067 -0.000 0.000) 10.067 3.964 ( -6.231 -0.000 0.000) 6.231 4.121 ( -11.786 -0.000 0.000) 11.786 4.717 ( 1.444 0.000 0.000) 1.444 ======================= Grid point 15 (9/129) ======================= q-point: ( 0.17 0.08 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 12.446 0.626 0.000) 12.462 1.044 ( 16.931 -0.286 0.000) 16.934 1.368 ( 9.478 0.803 0.000) 9.512 1.535 ( -1.440 -0.095 0.000) 1.443 1.581 ( 14.843 -0.104 0.000) 14.843 1.661 ( -0.237 0.234 0.000) 0.333 1.785 ( -3.646 -0.122 0.000) 3.648 1.950 ( 4.098 0.119 0.000) 4.100 2.020 ( -1.867 0.277 0.000) 1.888 2.039 ( 8.690 -0.051 0.000) 8.690 2.354 ( -0.764 1.416 0.000) 1.609 2.377 ( -1.575 -1.744 0.000) 2.350 2.489 ( 3.474 0.095 0.000) 3.475 2.543 ( 3.397 -0.397 0.000) 3.420 2.723 ( 3.580 -0.238 0.000) 3.588 2.881 ( -1.745 0.139 0.000) 1.751 3.059 ( -2.924 -0.008 0.000) 2.924 3.323 ( -6.049 -0.063 0.000) 6.050 3.455 ( -0.585 -0.052 0.000) 0.587 3.632 ( -11.474 0.240 0.000) 11.477 3.819 ( -9.970 -0.381 0.000) 9.977 3.834 ( -7.626 -0.606 0.000) 7.650 4.012 ( 8.738 0.013 0.000) 8.738 4.731 ( 0.801 2.396 0.000) 2.526 ======================= Grid point 16 (10/129) ======================= q-point: ( 0.25 0.08 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 11.524 2.014 0.000) 11.699 1.345 ( 14.149 -0.253 0.000) 14.151 1.434 ( -0.321 1.702 0.000) 1.732 1.484 ( -3.385 -0.301 0.000) 3.399 1.596 ( -4.632 0.313 0.000) 4.643 1.808 ( 4.568 -0.388 0.000) 4.584 1.881 ( 14.594 0.618 0.000) 14.607 1.948 ( -3.453 0.393 0.000) 3.475 2.074 ( 6.173 0.317 0.000) 6.181 2.181 ( 5.900 0.231 0.000) 5.905 2.353 ( 1.546 -0.395 0.000) 1.596 2.382 ( 1.505 -1.622 0.000) 2.213 2.541 ( 2.011 0.484 0.000) 2.068 2.609 ( 2.610 -0.927 0.000) 2.770 2.760 ( -0.153 -0.565 0.000) 0.585 2.814 ( -4.926 -0.601 0.000) 4.963 3.031 ( -0.029 0.349 0.000) 0.350 3.219 ( -4.471 -0.098 0.000) 4.472 3.417 ( -4.797 -0.245 0.000) 4.803 3.422 ( -9.912 0.452 0.000) 9.923 3.607 ( -8.758 -0.948 0.000) 8.809 3.699 ( -6.730 -0.328 0.000) 6.738 4.222 ( 11.187 0.594 0.000) 11.202 4.716 ( -0.995 2.354 0.000) 2.556 ======================= Grid point 17 (11/129) ======================= q-point: ( 0.33 0.08 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 9.645 2.799 0.000) 10.043 1.355 ( -6.724 0.634 0.000) 6.754 1.426 ( -2.402 -0.140 0.000) 2.406 1.503 ( -1.760 0.083 0.000) 1.762 1.595 ( 8.826 -0.140 0.000) 8.827 1.864 ( -4.917 0.359 0.000) 4.930 1.931 ( 7.517 -0.871 0.000) 7.567 2.103 ( 9.323 1.677 0.000) 9.472 2.162 ( 2.022 0.678 0.000) 2.133 2.230 ( -0.591 0.132 0.000) 0.606 2.424 ( 4.787 -1.525 0.000) 5.024 2.465 ( 5.646 -0.594 0.000) 5.677 2.569 ( 2.085 0.879 0.000) 2.263 2.641 ( 0.008 -1.673 0.000) 1.673 2.719 ( -4.438 -0.847 0.000) 4.518 2.725 ( -4.314 -0.864 0.000) 4.399 3.048 ( 2.110 0.250 0.000) 2.125 3.166 ( -1.101 -0.185 0.000) 1.117 3.265 ( -6.001 0.497 0.000) 6.022 3.268 ( -9.011 -0.438 0.000) 9.022 3.535 ( -0.653 0.180 0.000) 0.677 3.590 ( -4.720 -0.403 0.000) 4.737 4.409 ( 8.604 0.480 0.000) 8.617 4.660 ( -3.794 1.538 0.000) 4.094 ======================= Grid point 18 (12/129) ======================= q-point: ( 0.42 0.08 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -6.502 -0.230 0.000) 6.506 1.246 ( 3.224 0.083 0.000) 3.225 1.404 ( 0.202 0.099 0.000) 0.225 1.477 ( -0.174 -0.118 0.000) 0.210 1.742 ( 2.419 0.092 0.000) 2.421 1.757 ( -2.619 -0.075 0.000) 2.620 2.074 ( 4.436 -0.562 0.000) 4.472 2.119 ( -4.223 0.585 0.000) 4.263 2.176 ( -4.205 -0.948 0.000) 4.311 2.217 ( 2.556 0.936 0.000) 2.722 2.494 ( 0.889 0.508 0.000) 1.024 2.544 ( 0.577 -0.009 0.000) 0.577 2.608 ( -2.742 -0.005 0.000) 2.742 2.651 ( 2.697 -0.007 0.000) 2.697 2.657 ( 2.345 -0.843 0.000) 2.492 2.685 ( 0.563 0.365 0.000) 0.671 3.114 ( 0.733 0.231 0.000) 0.769 3.132 ( -0.604 -0.186 0.000) 0.632 3.176 ( 1.888 -0.389 0.000) 1.927 3.187 ( -2.169 0.377 0.000) 2.201 3.528 ( -1.565 -0.436 0.000) 1.625 3.547 ( 1.583 0.410 0.000) 1.636 4.539 ( 3.652 -0.216 0.000) 3.658 4.554 ( -5.313 0.247 0.000) 5.319 ======================= Grid point 19 (13/129) ======================= q-point: (-0.50 0.08 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -11.108 -3.993 0.000) 11.804 1.334 ( 3.365 -1.012 0.000) 3.514 1.432 ( 2.707 0.364 0.000) 2.731 1.498 ( 1.791 -0.288 0.000) 1.814 1.599 ( -8.959 0.185 0.000) 8.961 1.853 ( 4.589 -0.474 0.000) 4.613 1.959 ( -7.928 1.261 0.000) 8.028 2.058 ( -8.874 -1.765 0.000) 9.048 2.140 ( -1.516 -0.993 0.000) 1.812 2.223 ( -1.509 -0.379 0.000) 1.556 2.464 ( -2.097 1.571 0.000) 2.620 2.491 ( -4.591 1.368 0.000) 4.791 2.546 ( -2.070 -0.906 0.000) 2.259 2.689 ( -0.079 1.974 0.000) 1.976 2.741 ( 4.485 0.866 0.000) 4.568 2.750 ( 5.559 1.022 0.000) 5.652 3.040 ( -2.923 -0.349 0.000) 2.944 3.172 ( 0.938 0.249 0.000) 0.971 3.250 ( 5.691 -0.699 0.000) 5.734 3.281 ( 9.895 0.502 0.000) 9.908 3.530 ( 2.041 -0.180 0.000) 2.049 3.603 ( 4.551 0.576 0.000) 4.587 4.394 ( -9.626 -0.638 0.000) 9.647 4.613 ( 1.559 -2.065 0.000) 2.587 ======================= Grid point 20 (14/129) ======================= q-point: (-0.42 0.08 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -10.461 -4.190 0.000) 11.269 1.356 ( -13.462 0.559 0.000) 13.473 1.369 ( -1.109 -3.234 0.000) 3.418 1.498 ( 3.390 0.838 0.000) 3.492 1.581 ( 4.012 -0.936 0.000) 4.120 1.824 ( -4.870 0.834 0.000) 4.941 1.859 ( -13.002 -1.065 0.000) 13.045 1.932 ( 3.076 -0.817 0.000) 3.183 2.062 ( -5.937 -0.650 0.000) 5.972 2.165 ( -5.206 -1.013 0.000) 5.304 2.389 ( -3.799 2.291 0.000) 4.437 2.428 ( -0.609 1.918 0.000) 2.013 2.524 ( -1.526 -0.769 0.000) 1.709 2.642 ( -3.388 1.504 0.000) 3.707 2.781 ( 0.010 0.953 0.000) 0.953 2.837 ( 3.760 1.178 0.000) 3.941 3.018 ( 0.339 -0.716 0.000) 0.792 3.223 ( 4.498 0.209 0.000) 4.502 3.404 ( 9.790 -0.931 0.000) 9.835 3.423 ( 3.858 0.130 0.000) 3.860 3.648 ( 11.551 2.358 0.000) 11.789 3.712 ( 7.177 0.683 0.000) 7.209 4.199 ( -11.254 -1.197 0.000) 11.317 4.625 ( -2.244 -4.587 0.000) 5.106 ======================= Grid point 21 (15/129) ======================= q-point: (-0.33 0.08 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -9.791 -1.534 0.000) 9.910 1.062 ( -16.369 1.119 0.000) 16.407 1.317 ( -7.468 -3.261 0.000) 8.148 1.541 ( 0.990 0.497 0.000) 1.107 1.587 ( -14.612 0.270 0.000) 14.615 1.644 ( 0.490 -1.149 0.000) 1.250 1.793 ( 3.127 0.574 0.000) 3.179 1.942 ( -3.543 -0.464 0.000) 3.573 2.003 ( 1.270 -1.070 0.000) 1.660 2.038 ( -8.419 -0.314 0.000) 8.425 2.338 ( -0.533 0.380 0.000) 0.654 2.419 ( 0.333 1.528 0.000) 1.564 2.484 ( -2.907 -0.247 0.000) 2.918 2.560 ( -3.872 0.689 0.000) 3.933 2.736 ( -3.779 0.792 0.000) 3.861 2.871 ( 0.117 -0.737 0.000) 0.747 3.061 ( 3.729 0.271 0.000) 3.739 3.327 ( 6.098 0.255 0.000) 6.103 3.458 ( 0.802 0.157 0.000) 0.817 3.617 ( 11.508 -0.918 0.000) 11.544 3.838 ( 5.753 1.092 0.000) 5.856 3.873 ( 7.785 2.059 0.000) 8.053 4.017 ( -3.351 0.831 0.000) 3.452 4.589 ( -5.123 -8.242 0.000) 9.705 ======================= Grid point 22 (16/129) ======================= q-point: (-0.25 0.08 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( -9.054 2.291 0.000) 9.339 0.730 ( -17.426 1.752 0.000) 17.514 1.051 ( -20.750 1.103 0.000) 20.779 1.392 ( -5.862 -0.828 0.000) 5.920 1.523 ( -2.477 -0.063 0.000) 2.478 1.628 ( -1.674 -0.852 0.000) 1.878 1.857 ( -10.216 0.139 0.000) 10.216 1.899 ( 3.515 0.022 0.000) 3.515 1.907 ( 3.212 0.055 0.000) 3.213 2.039 ( 1.325 -1.277 0.000) 1.840 2.348 ( 0.072 -0.492 0.000) 0.498 2.408 ( -0.351 -0.738 0.000) 0.817 2.426 ( -2.959 0.355 0.000) 2.980 2.515 ( -0.280 0.190 0.000) 0.338 2.640 ( -5.673 0.508 0.000) 5.696 2.863 ( -1.360 -1.564 0.000) 2.072 3.138 ( 4.133 0.491 0.000) 4.162 3.437 ( 5.313 0.259 0.000) 5.319 3.466 ( 0.439 0.394 0.000) 0.590 3.722 ( -10.578 -0.621 0.000) 10.596 3.832 ( 10.096 -0.767 0.000) 10.125 3.991 ( 6.645 1.956 0.000) 6.927 4.119 ( 3.808 -0.736 0.000) 3.879 4.561 ( -1.771 -9.319 0.000) 9.485 ======================= Grid point 23 (17/129) ======================= q-point: (-0.17 0.08 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( -7.318 6.420 0.000) 9.734 0.385 ( -17.166 2.970 0.000) 17.421 0.591 ( -24.235 5.195 0.000) 24.786 1.323 ( -2.384 -0.774 0.000) 2.506 1.471 ( -2.511 -0.205 0.000) 2.519 1.608 ( -0.864 -0.810 0.000) 1.185 1.673 ( -7.998 0.449 0.000) 8.010 1.911 ( 0.716 0.003 0.000) 0.716 2.026 ( 4.168 -1.117 0.000) 4.315 2.073 ( 2.505 0.147 0.000) 2.510 2.312 ( -2.450 0.236 0.000) 2.462 2.376 ( -1.700 0.711 0.000) 1.842 2.458 ( 3.008 -3.449 0.000) 4.576 2.525 ( 0.517 -0.405 0.000) 0.657 2.528 ( -5.373 0.153 0.000) 5.375 2.845 ( -1.244 -1.247 0.000) 1.762 3.201 ( 2.616 0.394 0.000) 2.646 3.471 ( 0.332 0.445 0.000) 0.555 3.517 ( 3.040 0.215 0.000) 3.048 3.545 ( -7.300 0.213 0.000) 7.303 3.993 ( 5.926 -0.605 0.000) 5.957 4.012 ( -23.271 -21.360 0.000) 31.588 4.083 ( 3.068 1.829 0.000) 3.571 4.655 ( 6.940 -1.031 0.000) 7.016 ======================= Grid point 24 (18/129) ======================= q-point: (-0.08 0.08 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 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.100 ( -0.000 8.292 0.000) 8.292 0.125 ( -0.000 10.405 0.000) 10.405 0.177 ( -0.000 14.704 0.000) 14.704 1.305 ( 0.000 -0.371 0.000) 0.371 1.446 ( 0.000 -0.174 0.000) 0.174 1.587 ( -0.000 0.429 0.000) 0.429 1.604 ( 0.000 -0.605 0.000) 0.605 1.919 ( 0.000 -0.054 0.000) 0.054 2.061 ( 0.000 -1.680 0.000) 1.680 2.115 ( -0.000 1.155 0.000) 1.155 2.281 ( 0.000 -0.647 0.000) 0.647 2.356 ( -0.000 0.622 0.000) 0.622 2.467 ( 0.000 -0.065 0.000) 0.065 2.522 ( 0.000 -2.882 0.000) 2.882 2.526 ( 0.000 -0.799 0.000) 0.799 2.837 ( 0.000 -0.645 0.000) 0.645 3.227 ( -0.000 0.730 0.000) 0.730 3.374 ( -0.000 0.328 0.000) 0.328 3.467 ( -0.000 0.405 0.000) 0.405 3.474 ( -0.000 0.366 0.000) 0.366 3.545 ( -0.000 0.150 0.000) 0.150 4.054 ( 0.000 -0.429 0.000) 0.429 4.105 ( -0.000 1.794 0.000) 1.794 4.758 ( -0.000 0.102 0.000) 0.102 ======================= Grid point 27 (19/129) ======================= q-point: ( 0.17 0.17 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 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 11.638 0.000 0.000) 11.638 1.344 ( 14.251 0.000 0.000) 14.251 1.445 ( -0.538 -0.000 0.000) 0.538 1.483 ( -3.380 -0.000 0.000) 3.380 1.598 ( -4.730 -0.000 0.000) 4.730 1.806 ( 4.526 0.000 0.000) 4.526 1.885 ( 14.912 0.000 0.000) 14.912 1.950 ( -3.512 -0.000 0.000) 3.512 2.076 ( 6.209 0.000 0.000) 6.209 2.182 ( 6.070 0.000 0.000) 6.070 2.353 ( 0.145 0.000 0.000) 0.145 2.370 ( 2.591 0.000 0.000) 2.591 2.544 ( 2.095 0.000 0.000) 2.095 2.603 ( 2.515 0.000 0.000) 2.515 2.757 ( -0.184 -0.000 0.000) 0.184 2.810 ( -5.082 -0.000 0.000) 5.082 3.033 ( -0.013 -0.000 0.000) 0.013 3.219 ( -4.468 -0.000 0.000) 4.468 3.415 ( -4.984 -0.000 0.000) 4.984 3.424 ( -9.931 -0.000 0.000) 9.931 3.601 ( -8.289 -0.000 0.000) 8.289 3.697 ( -6.669 -0.000 0.000) 6.669 4.225 ( 11.175 0.000 0.000) 11.175 4.730 ( -1.517 -0.000 0.000) 1.517 ======================= Grid point 28 (20/129) ======================= q-point: ( 0.25 0.17 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 9.418 1.020 0.000) 9.473 1.360 ( -7.810 0.215 0.000) 7.813 1.425 ( -2.302 -0.041 0.000) 2.302 1.503 ( -1.804 0.019 0.000) 1.804 1.594 ( 8.832 -0.052 0.000) 8.832 1.867 ( -5.051 0.136 0.000) 5.053 1.924 ( 7.463 -0.319 0.000) 7.470 2.118 ( 9.439 0.683 0.000) 9.463 2.167 ( 2.146 0.245 0.000) 2.160 2.231 ( -1.232 0.027 0.000) 1.232 2.410 ( 5.750 -0.633 0.000) 5.785 2.461 ( 5.957 -0.151 0.000) 5.959 2.577 ( 2.148 0.360 0.000) 2.178 2.627 ( -0.072 -0.652 0.000) 0.656 2.711 ( -4.490 -0.348 0.000) 4.503 2.718 ( -4.054 -0.321 0.000) 4.067 3.050 ( 1.934 0.090 0.000) 1.936 3.165 ( -1.147 -0.068 0.000) 1.149 3.264 ( -8.718 -0.164 0.000) 8.719 3.269 ( -6.083 0.181 0.000) 6.085 3.536 ( -0.352 0.068 0.000) 0.358 3.587 ( -4.776 -0.146 0.000) 4.778 4.413 ( 8.339 0.177 0.000) 8.341 4.673 ( -4.400 0.566 0.000) 4.436 ======================= Grid point 29 (21/129) ======================= q-point: ( 0.33 0.17 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 4.65e-08 4.65e-08 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -10.900 -0.223 0.000) 10.902 1.247 ( 5.223 0.075 0.000) 5.224 1.405 ( 0.360 0.103 0.000) 0.375 1.475 ( -0.310 -0.122 0.000) 0.333 1.743 ( 4.981 0.105 0.000) 4.982 1.756 ( -5.329 -0.089 0.000) 5.329 2.067 ( 6.017 -0.435 0.000) 6.033 2.126 ( -5.646 0.457 0.000) 5.664 2.167 ( -5.181 -0.631 0.000) 5.219 2.226 ( 2.277 0.614 0.000) 2.359 2.501 ( 1.541 0.575 0.000) 1.645 2.544 ( 1.002 -0.006 0.000) 1.002 2.608 ( -4.758 -0.005 0.000) 4.758 2.647 ( 3.612 -0.788 0.000) 3.697 2.651 ( 4.680 -0.007 0.000) 4.680 2.689 ( 1.458 0.246 0.000) 1.478 3.118 ( 2.053 0.363 0.000) 2.085 3.128 ( -1.827 -0.318 0.000) 1.854 3.172 ( 1.809 -0.230 0.000) 1.824 3.190 ( -2.297 0.218 0.000) 2.307 3.523 ( -1.866 -0.303 0.000) 1.890 3.552 ( 1.898 0.277 0.000) 1.918 4.536 ( 4.377 -0.158 0.000) 4.379 4.557 ( -7.254 0.189 0.000) 7.256 ======================= Grid point 30 (22/129) ======================= q-point: (-0.58 0.17 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -12.031 -3.017 0.000) 12.404 1.323 ( 2.062 -0.769 0.000) 2.200 1.437 ( 2.816 0.352 0.000) 2.838 1.495 ( 1.899 -0.296 0.000) 1.922 1.601 ( -9.096 0.133 0.000) 9.097 1.848 ( 4.461 -0.351 0.000) 4.475 1.972 ( -8.197 0.976 0.000) 8.254 2.041 ( -8.695 -1.197 0.000) 8.777 2.130 ( -1.225 -0.769 0.000) 1.447 2.219 ( -2.303 -0.314 0.000) 2.324 2.480 ( -1.706 1.068 0.000) 2.013 2.506 ( -3.704 1.130 0.000) 3.872 2.537 ( -2.102 -0.605 0.000) 2.187 2.709 ( -0.129 1.406 0.000) 1.412 2.750 ( 4.559 0.577 0.000) 4.595 2.760 ( 6.383 0.644 0.000) 6.415 3.037 ( -3.399 -0.252 0.000) 3.409 3.175 ( 0.867 0.182 0.000) 0.886 3.242 ( 5.543 -0.520 0.000) 5.567 3.286 ( 10.147 0.314 0.000) 10.152 3.528 ( 2.867 -0.090 0.000) 2.868 3.609 ( 4.497 0.429 0.000) 4.518 4.387 ( -10.119 -0.459 0.000) 10.130 4.591 ( 0.534 -1.501 0.000) 1.593 ======================= Grid point 31 (23/129) ======================= q-point: (-0.50 0.17 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 4.65e-08 4.65e-08 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -9.504 -3.714 0.000) 10.204 1.333 ( -1.995 -2.746 0.000) 3.394 1.362 ( -13.039 0.516 0.000) 13.049 1.509 ( 3.374 1.050 0.000) 3.534 1.568 ( 3.656 -1.176 0.000) 3.841 1.833 ( -5.079 0.758 0.000) 5.135 1.847 ( -12.353 -0.923 0.000) 12.387 1.923 ( 2.876 -0.728 0.000) 2.967 2.054 ( -5.798 -0.574 0.000) 5.827 2.153 ( -5.087 -0.948 0.000) 5.174 2.416 ( -4.049 2.210 0.000) 4.613 2.448 ( -0.672 1.461 0.000) 1.608 2.516 ( -1.273 -0.595 0.000) 1.405 2.657 ( -4.001 1.126 0.000) 4.156 2.791 ( -0.042 0.765 0.000) 0.766 2.850 ( 2.865 0.960 0.000) 3.022 3.009 ( 0.751 -0.619 0.000) 0.973 3.226 ( 4.524 0.189 0.000) 4.528 3.393 ( 9.715 -0.824 0.000) 9.750 3.423 ( 3.555 -0.026 0.000) 3.555 3.676 ( 12.986 2.272 0.000) 13.183 3.720 ( 7.475 0.586 0.000) 7.498 4.185 ( -11.272 -1.036 0.000) 11.320 4.574 ( -4.058 -3.941 0.000) 5.657 ======================= Grid point 32 (24/129) ======================= q-point: (-0.42 0.17 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -6.966 -0.670 0.000) 6.998 1.076 ( -15.959 1.164 0.000) 16.002 1.276 ( -6.658 -3.559 0.000) 7.550 1.549 ( 0.681 0.721 0.000) 0.991 1.589 ( -14.184 0.093 0.000) 14.185 1.629 ( 0.531 -1.461 0.000) 1.554 1.801 ( 2.922 0.659 0.000) 2.995 1.937 ( -3.091 -0.483 0.000) 3.128 1.990 ( 0.738 -1.102 0.000) 1.326 2.032 ( -8.101 -0.564 0.000) 8.120 2.348 ( -1.667 1.204 0.000) 2.057 2.435 ( -0.158 1.234 0.000) 1.244 2.482 ( -2.523 -0.185 0.000) 2.529 2.565 ( -4.675 0.091 0.000) 4.676 2.746 ( -3.905 0.737 0.000) 3.974 2.861 ( -0.958 -0.916 0.000) 1.326 3.065 ( 4.212 0.404 0.000) 4.231 3.330 ( 6.138 0.274 0.000) 6.144 3.459 ( 0.994 0.135 0.000) 1.004 3.606 ( 11.535 -0.936 0.000) 11.573 3.852 ( 4.231 1.259 0.000) 4.415 3.892 ( 4.496 1.107 0.000) 4.630 4.034 ( 2.662 2.123 0.000) 3.405 4.491 ( -7.715 -8.085 0.000) 11.175 ======================= Grid point 33 (25/129) ======================= q-point: (-0.33 0.17 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 4.65e-08 4.65e-08 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( -5.495 4.448 0.000) 7.070 0.753 ( -16.733 2.034 0.000) 16.856 1.059 ( -17.963 0.132 0.000) 17.964 1.382 ( -6.489 -0.710 0.000) 6.528 1.523 ( -2.663 0.138 0.000) 2.666 1.615 ( -1.780 -1.306 0.000) 2.208 1.858 ( -9.952 0.019 0.000) 9.952 1.901 ( 1.775 0.155 0.000) 1.782 1.908 ( 4.910 0.145 0.000) 4.912 2.022 ( 1.292 -1.603 0.000) 2.059 2.339 ( 0.374 -0.797 0.000) 0.881 2.404 ( -2.625 -0.005 0.000) 2.625 2.430 ( -2.564 0.430 0.000) 2.599 2.511 ( -0.914 -0.897 0.000) 1.281 2.646 ( -5.848 0.550 0.000) 5.874 2.843 ( -1.597 -1.834 0.000) 2.432 3.144 ( 4.101 0.586 0.000) 4.142 3.441 ( 5.328 0.320 0.000) 5.338 3.471 ( 0.570 0.433 0.000) 0.716 3.714 ( -10.134 -0.582 0.000) 10.150 3.822 ( 10.130 -0.894 0.000) 10.169 4.015 ( 6.620 1.891 0.000) 6.885 4.102 ( -5.581 -2.092 0.000) 5.960 4.468 ( 4.376 -5.966 0.000) 7.399 ======================= Grid point 34 (26/129) ======================= q-point: (-0.25 0.17 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( -3.946 8.967 0.000) 9.797 0.426 ( -15.390 3.757 0.000) 15.842 0.656 ( -20.643 5.337 0.000) 21.322 1.313 ( -2.154 -0.905 0.000) 2.336 1.468 ( -2.536 -0.132 0.000) 2.540 1.596 ( -0.962 -1.283 0.000) 1.603 1.679 ( -7.762 0.563 0.000) 7.782 1.911 ( 0.648 -0.015 0.000) 0.648 2.011 ( 2.544 -1.309 0.000) 2.861 2.074 ( 4.296 0.033 0.000) 4.296 2.310 ( -3.343 -0.628 0.000) 3.401 2.386 ( -1.479 0.943 0.000) 1.754 2.415 ( 2.329 -3.637 0.000) 4.319 2.513 ( -0.253 -1.432 0.000) 1.454 2.530 ( -5.610 0.199 0.000) 5.614 2.827 ( -1.089 -1.790 0.000) 2.095 3.207 ( 2.728 0.554 0.000) 2.784 3.478 ( 0.373 0.564 0.000) 0.677 3.520 ( 3.043 0.312 0.000) 3.059 3.548 ( -6.789 0.284 0.000) 6.795 3.806 ( -27.545 -12.858 0.000) 30.399 3.984 ( 5.932 -0.825 0.000) 5.989 4.115 ( 4.050 3.154 0.000) 5.134 4.651 ( 9.733 0.129 0.000) 9.734 ======================= Grid point 35 (27/129) ======================= q-point: (-0.17 0.17 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 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.194 ( -0.000 7.531 0.000) 7.531 0.243 ( -0.000 9.448 0.000) 9.448 0.344 ( -0.000 13.426 0.000) 13.426 1.299 ( 0.000 -0.602 0.000) 0.602 1.443 ( 0.000 -0.210 0.000) 0.210 1.594 ( -0.000 0.754 0.000) 0.754 1.594 ( 0.000 -1.140 0.000) 1.140 1.918 ( 0.000 -0.094 0.000) 0.094 2.038 ( 0.000 -2.001 0.000) 2.001 2.128 ( -0.000 1.104 0.000) 1.104 2.270 ( 0.000 -1.132 0.000) 1.132 2.366 ( -0.000 1.041 0.000) 1.041 2.466 ( 0.000 -0.113 0.000) 0.113 2.477 ( 0.000 -4.588 0.000) 4.588 2.513 ( 0.000 -1.384 0.000) 1.384 2.825 ( 0.000 -1.373 0.000) 1.373 3.239 ( -0.000 1.060 0.000) 1.060 3.379 ( -0.000 0.563 0.000) 0.563 3.474 ( -0.000 0.688 0.000) 0.688 3.480 ( -0.000 0.596 0.000) 0.596 3.548 ( -0.000 0.273 0.000) 0.273 4.047 ( 0.000 -0.738 0.000) 0.738 4.135 ( -0.000 3.140 0.000) 3.140 4.760 ( -0.000 0.146 0.000) 0.146 ======================= Grid point 40 (28/129) ======================= q-point: ( 0.25 0.25 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 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -12.399 -0.000 0.000) 12.399 1.247 ( 5.845 0.000 0.000) 5.845 1.406 ( 0.423 0.000 0.000) 0.423 1.475 ( -0.364 -0.000 0.000) 0.364 1.744 ( 6.434 0.000 0.000) 6.434 1.755 ( -6.837 -0.000 0.000) 6.837 2.065 ( 6.368 0.000 0.000) 6.368 2.129 ( -5.938 -0.000 0.000) 5.938 2.163 ( -5.404 -0.000 0.000) 5.404 2.230 ( 2.026 0.000 0.000) 2.026 2.505 ( 1.771 0.000 0.000) 1.771 2.544 ( 1.159 0.000 0.000) 1.159 2.608 ( -5.500 -0.000 0.000) 5.500 2.642 ( 4.056 0.000 0.000) 4.056 2.651 ( 5.409 0.000 0.000) 5.409 2.691 ( 1.827 0.000 0.000) 1.827 3.121 ( 6.125 0.000 0.000) 6.125 3.125 ( -5.862 -0.000 0.000) 5.862 3.171 ( 1.773 0.000 0.000) 1.773 3.192 ( -2.336 -0.000 0.000) 2.336 3.521 ( -1.918 -0.000 0.000) 1.918 3.553 ( 1.956 0.000 0.000) 1.956 4.535 ( 4.421 0.000 0.000) 4.421 4.558 ( -7.743 -0.000 0.000) 7.743 ======================= Grid point 41 (29/129) ======================= q-point: (-0.67 0.25 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -12.627 -1.128 0.000) 12.677 1.317 ( 1.362 -0.286 0.000) 1.392 1.440 ( 2.870 0.154 0.000) 2.874 1.492 ( 1.984 -0.133 0.000) 1.989 1.602 ( -9.195 0.048 0.000) 9.195 1.846 ( 4.389 -0.130 0.000) 4.391 1.981 ( -8.390 0.373 0.000) 8.398 2.031 ( -8.603 -0.423 0.000) 8.614 2.123 ( -1.021 -0.295 0.000) 1.062 2.216 ( -2.713 -0.121 0.000) 2.716 2.488 ( -1.683 0.376 0.000) 1.725 2.515 ( -3.111 0.441 0.000) 3.142 2.532 ( -2.123 -0.211 0.000) 2.133 2.721 ( -0.226 0.516 0.000) 0.564 2.754 ( 4.608 0.201 0.000) 4.613 2.765 ( 6.997 0.203 0.000) 7.000 3.035 ( -3.707 -0.091 0.000) 3.708 3.176 ( 0.828 0.066 0.000) 0.831 3.238 ( 5.456 -0.192 0.000) 5.459 3.288 ( 10.234 0.101 0.000) 10.235 3.528 ( 3.409 -0.022 0.000) 3.409 3.613 ( 4.474 0.159 0.000) 4.477 4.384 ( -10.410 -0.166 0.000) 10.412 4.579 ( -0.054 -0.547 0.000) 0.550 ======================= Grid point 42 (30/129) ======================= q-point: (-0.58 0.25 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -8.588 -2.184 0.000) 8.861 1.307 ( -2.695 -1.569 0.000) 3.118 1.367 ( -12.715 0.314 0.000) 12.719 1.523 ( 3.384 1.207 0.000) 3.593 1.554 ( 3.362 -1.299 0.000) 3.604 1.838 ( -11.977 -0.546 0.000) 11.989 1.841 ( -5.261 0.456 0.000) 5.281 1.916 ( 2.751 -0.431 0.000) 2.785 2.049 ( -5.696 -0.338 0.000) 5.706 2.144 ( -5.081 -0.561 0.000) 5.112 2.438 ( -3.991 1.424 0.000) 4.238 2.461 ( -0.776 0.719 0.000) 1.058 2.511 ( -1.095 -0.318 0.000) 1.140 2.667 ( -4.551 0.573 0.000) 4.587 2.798 ( -0.073 0.420 0.000) 0.427 2.859 ( 2.041 0.511 0.000) 2.104 3.004 ( 1.214 -0.351 0.000) 1.264 3.227 ( 4.549 0.114 0.000) 4.550 3.385 ( 9.658 -0.484 0.000) 9.670 3.423 ( 3.437 -0.065 0.000) 3.437 3.699 ( 14.087 1.452 0.000) 14.162 3.725 ( 7.608 0.293 0.000) 7.614 4.175 ( -11.264 -0.595 0.000) 11.280 4.536 ( -5.395 -2.274 0.000) 5.855 ======================= Grid point 43 (31/129) ======================= q-point: (-0.50 0.25 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( -3.764 0.222 0.000) 3.770 1.088 ( -15.607 0.885 0.000) 15.632 1.237 ( -6.412 -2.882 0.000) 7.029 1.558 ( 0.428 0.937 0.000) 1.031 1.589 ( -13.754 -0.078 0.000) 13.754 1.611 ( 0.486 -1.534 0.000) 1.609 1.808 ( 2.862 0.541 0.000) 2.912 1.932 ( -2.651 -0.368 0.000) 2.676 1.978 ( 0.180 -0.834 0.000) 0.853 2.025 ( -7.803 -0.530 0.000) 7.821 2.364 ( -2.591 1.295 0.000) 2.896 2.448 ( -0.335 0.957 0.000) 1.014 2.480 ( -2.206 -0.102 0.000) 2.208 2.563 ( -5.754 -0.428 0.000) 5.770 2.753 ( -4.005 0.509 0.000) 4.037 2.850 ( -1.780 -0.787 0.000) 1.946 3.070 ( 4.531 0.355 0.000) 4.545 3.333 ( 6.176 0.215 0.000) 6.179 3.461 ( 1.179 0.088 0.000) 1.182 3.596 ( 11.562 -0.699 0.000) 11.584 3.867 ( 2.364 1.264 0.000) 2.681 3.898 ( 2.424 -0.062 0.000) 2.425 4.065 ( 8.344 2.789 0.000) 8.798 4.405 ( -10.231 -6.240 0.000) 11.984 ======================= Grid point 44 (32/129) ======================= q-point: (-0.42 0.25 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( -1.795 5.608 0.000) 5.888 0.776 ( -16.086 1.777 0.000) 16.184 1.052 ( -15.472 -1.267 0.000) 15.524 1.376 ( -7.208 -0.414 0.000) 7.220 1.527 ( -2.838 0.469 0.000) 2.877 1.598 ( -1.852 -1.575 0.000) 2.431 1.858 ( -9.616 -0.082 0.000) 9.616 1.901 ( 0.008 -0.052 0.000) 0.052 1.912 ( 6.737 0.606 0.000) 6.764 2.002 ( 1.132 -1.618 0.000) 1.974 2.332 ( -0.558 -0.418 0.000) 0.697 2.406 ( -4.021 0.376 0.000) 4.038 2.435 ( -2.199 0.386 0.000) 2.233 2.495 ( -1.403 -1.729 0.000) 2.227 2.652 ( -6.010 0.448 0.000) 6.026 2.822 ( -1.804 -1.623 0.000) 2.427 3.151 ( 4.037 0.504 0.000) 4.069 3.444 ( 5.345 0.297 0.000) 5.353 3.476 ( 0.689 0.358 0.000) 0.776 3.709 ( -9.765 -0.402 0.000) 9.774 3.812 ( 10.171 -0.784 0.000) 10.201 4.028 ( 0.515 -0.046 0.000) 0.517 4.079 ( -7.553 -1.143 0.000) 7.639 4.421 ( 11.482 -2.261 0.000) 11.702 ======================= Grid point 45 (33/129) ======================= q-point: (-0.33 0.25 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( -2.510 9.483 0.000) 9.809 0.470 ( -13.828 3.507 0.000) 14.266 0.709 ( -17.169 3.441 0.000) 17.511 1.302 ( -1.905 -0.800 0.000) 2.066 1.468 ( -2.579 0.125 0.000) 2.582 1.579 ( -1.031 -1.578 0.000) 1.885 1.686 ( -7.436 0.540 0.000) 7.456 1.911 ( 0.589 -0.047 0.000) 0.591 1.996 ( 1.313 -1.156 0.000) 1.749 2.073 ( 5.678 -0.054 0.000) 5.678 2.298 ( -4.039 -1.152 0.000) 4.200 2.375 ( 1.001 -3.066 0.000) 3.226 2.398 ( -1.245 0.914 0.000) 1.544 2.493 ( -0.510 -1.802 0.000) 1.872 2.532 ( -5.870 0.187 0.000) 5.873 2.805 ( -1.027 -1.886 0.000) 2.148 3.214 ( 2.865 0.541 0.000) 2.915 3.484 ( 0.414 0.523 0.000) 0.667 3.524 ( 3.048 0.334 0.000) 3.066 3.552 ( -6.261 0.295 0.000) 6.268 3.697 ( -24.035 -6.321 0.000) 24.852 3.974 ( 5.943 -0.825 0.000) 6.000 4.153 ( 4.526 3.188 0.000) 5.536 4.654 ( 10.352 0.383 0.000) 10.359 ======================= Grid point 46 (34/129) ======================= q-point: (-0.25 0.25 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 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( -0.000 6.263 0.000) 6.263 0.346 ( -0.000 7.855 0.000) 7.855 0.491 ( -0.000 11.259 0.000) 11.259 1.292 ( 0.000 -0.628 0.000) 0.628 1.442 ( 0.000 -0.049 0.000) 0.049 1.578 ( 0.000 -1.519 0.000) 1.519 1.604 ( -0.000 0.889 0.000) 0.889 1.917 ( 0.000 -0.109 0.000) 0.109 2.015 ( 0.000 -1.878 0.000) 1.878 2.140 ( -0.000 0.861 0.000) 0.861 2.255 ( 0.000 -1.329 0.000) 1.329 2.379 ( -0.000 1.151 0.000) 1.151 2.420 ( 0.000 -4.874 0.000) 4.874 2.464 ( 0.000 -0.131 0.000) 0.131 2.495 ( 0.000 -1.602 0.000) 1.602 2.806 ( 0.000 -1.840 0.000) 1.840 3.251 ( -0.000 0.962 0.000) 0.962 3.387 ( -0.000 0.641 0.000) 0.641 3.482 ( -0.000 0.773 0.000) 0.773 3.488 ( -0.000 0.633 0.000) 0.633 3.552 ( -0.000 0.337 0.000) 0.337 4.037 ( 0.000 -0.848 0.000) 0.848 4.176 ( -0.000 3.674 0.000) 3.674 4.762 ( -0.000 0.110 0.000) 0.110 ======================= Grid point 53 (35/129) ======================= q-point: (-0.67 0.33 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 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -8.198 -0.000 0.000) 8.198 1.298 ( -2.964 -0.000 0.000) 2.964 1.369 ( -12.592 -0.000 0.000) 12.592 1.536 ( 3.975 0.000 0.000) 3.975 1.540 ( 2.665 0.000 0.000) 2.665 1.835 ( -11.859 -0.000 0.000) 11.859 1.844 ( -5.338 -0.000 0.000) 5.338 1.913 ( 2.713 0.000 0.000) 2.713 2.047 ( -5.658 -0.000 0.000) 5.658 2.140 ( -5.092 -0.000 0.000) 5.092 2.447 ( -3.968 -0.000 0.000) 3.968 2.465 ( -0.777 -0.000 0.000) 0.777 2.509 ( -1.030 -0.000 0.000) 1.030 2.671 ( -4.778 -0.000 0.000) 4.778 2.801 ( -0.083 -0.000 0.000) 0.083 2.862 ( 1.694 0.000 0.000) 1.694 3.002 ( 1.426 0.000 0.000) 1.426 3.228 ( 4.559 0.000 0.000) 4.559 3.382 ( 9.636 0.000 0.000) 9.636 3.422 ( 3.414 0.000 0.000) 3.414 3.708 ( 14.689 0.000 0.000) 14.689 3.727 ( 7.457 0.000 0.000) 7.457 4.172 ( -11.253 -0.000 0.000) 11.253 4.523 ( -5.893 -0.000 0.000) 5.893 ======================= Grid point 55 (36/129) ======================= q-point: (-0.58 0.33 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -1.538 0.263 0.000) 1.560 1.096 ( -15.404 0.332 0.000) 15.408 1.212 ( -6.506 -1.134 0.000) 6.604 1.570 ( 0.263 0.853 0.000) 0.893 1.588 ( -13.504 -0.064 0.000) 13.504 1.594 ( 0.459 -1.083 0.000) 1.176 1.813 ( 2.882 0.212 0.000) 2.889 1.928 ( -2.368 -0.139 0.000) 2.372 1.971 ( -0.202 -0.312 0.000) 0.372 2.021 ( -7.633 -0.214 0.000) 7.636 2.375 ( -3.121 0.556 0.000) 3.170 2.457 ( -0.125 0.421 0.000) 0.439 2.479 ( -2.029 -0.031 0.000) 2.030 2.558 ( -6.713 -0.313 0.000) 6.720 2.757 ( -4.060 0.181 0.000) 4.064 2.844 ( -2.205 -0.313 0.000) 2.227 3.073 ( 4.673 0.138 0.000) 4.675 3.335 ( 6.199 0.082 0.000) 6.199 3.461 ( 1.291 0.030 0.000) 1.292 3.590 ( 11.579 -0.259 0.000) 11.582 3.881 ( -1.236 1.028 0.000) 1.608 3.893 ( 4.397 -0.675 0.000) 4.448 4.092 ( 12.122 1.455 0.000) 12.209 4.351 ( -12.672 -2.555 0.000) 12.927 ======================= Grid point 56 (37/129) ======================= q-point: (-0.50 0.33 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 4.65e-08 4.65e-08 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 1.107 4.229 0.000) 4.372 0.793 ( -15.639 1.035 0.000) 15.674 1.033 ( -14.171 -1.628 0.000) 14.265 1.372 ( -7.695 -0.174 0.000) 7.697 1.534 ( -3.026 0.713 0.000) 3.109 1.580 ( -1.821 -1.391 0.000) 2.291 1.857 ( -9.330 -0.084 0.000) 9.331 1.900 ( -0.066 -0.081 0.000) 0.104 1.920 ( 7.184 0.676 0.000) 7.216 1.985 ( 0.674 -1.184 0.000) 1.363 2.329 ( -1.578 -0.117 0.000) 1.583 2.413 ( -5.440 0.856 0.000) 5.507 2.439 ( -1.950 0.227 0.000) 1.963 2.473 ( -1.107 -1.847 0.000) 2.153 2.656 ( -6.121 0.247 0.000) 6.126 2.806 ( -1.941 -0.955 0.000) 2.163 3.155 ( 3.979 0.284 0.000) 3.989 3.447 ( 5.356 0.181 0.000) 5.359 3.479 ( 0.769 0.200 0.000) 0.794 3.705 ( -9.521 -0.192 0.000) 9.523 3.805 ( 10.205 -0.458 0.000) 10.215 4.015 ( -12.349 -1.404 0.000) 12.429 4.079 ( 1.768 0.543 0.000) 1.849 4.407 ( 15.107 -0.535 0.000) 15.116 ======================= Grid point 57 (38/129) ======================= q-point: (-0.42 0.33 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -12.756 2.449 0.000) 12.989 0.576 ( -2.815 8.359 0.000) 8.820 0.733 ( -13.931 0.442 0.000) 13.938 1.294 ( -1.725 -0.528 0.000) 1.804 1.471 ( -2.650 0.393 0.000) 2.679 1.560 ( -1.030 -1.485 0.000) 1.808 1.691 ( -7.115 0.386 0.000) 7.125 1.910 ( 0.567 -0.062 0.000) 0.570 1.984 ( 0.451 -0.765 0.000) 0.888 2.073 ( 6.625 -0.071 0.000) 6.625 2.285 ( -4.296 -1.032 0.000) 4.418 2.345 ( -0.533 -1.982 0.000) 2.052 2.407 ( -1.059 0.652 0.000) 1.244 2.473 ( -0.348 -1.467 0.000) 1.507 2.534 ( -6.083 0.130 0.000) 6.085 2.784 ( -1.040 -1.440 0.000) 1.776 3.219 ( 2.963 0.377 0.000) 2.987 3.489 ( 0.446 0.362 0.000) 0.574 3.528 ( 3.051 0.260 0.000) 3.062 3.555 ( -5.849 0.244 0.000) 5.854 3.645 ( -20.872 -2.836 0.000) 21.064 3.965 ( 5.956 -0.606 0.000) 5.987 4.187 ( 4.946 2.351 0.000) 5.476 4.658 ( 10.308 0.307 0.000) 10.313 ======================= Grid point 58 (39/129) ======================= q-point: (-0.33 0.33 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 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( -0.000 4.513 0.000) 4.513 0.427 ( -0.000 5.663 0.000) 5.663 0.607 ( -0.000 8.199 0.000) 8.199 1.285 ( 0.000 -0.484 0.000) 0.484 1.443 ( -0.000 0.225 0.000) 0.225 1.559 ( 0.000 -1.598 0.000) 1.598 1.614 ( -0.000 0.787 0.000) 0.787 1.916 ( 0.000 -0.094 0.000) 0.094 1.995 ( 0.000 -1.442 0.000) 1.442 2.149 ( -0.000 0.578 0.000) 0.578 2.240 ( 0.000 -1.172 0.000) 1.172 2.366 ( 0.000 -3.978 0.000) 3.978 2.392 ( -0.000 0.959 0.000) 0.959 2.463 ( 0.000 -0.114 0.000) 0.114 2.476 ( 0.000 -1.394 0.000) 1.394 2.784 ( 0.000 -1.747 0.000) 1.747 3.260 ( -0.000 0.655 0.000) 0.655 3.394 ( -0.000 0.548 0.000) 0.548 3.491 ( -0.000 0.652 0.000) 0.652 3.495 ( -0.000 0.505 0.000) 0.505 3.556 ( -0.000 0.312 0.000) 0.312 4.027 ( 0.000 -0.732 0.000) 0.732 4.218 ( -0.000 3.225 0.000) 3.225 4.762 ( -0.000 0.034 0.000) 0.034 ======================= Grid point 67 (40/129) ======================= q-point: (-0.58 0.42 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 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 2.333 0.000 0.000) 2.333 0.799 ( -15.482 -0.000 0.000) 15.482 1.022 ( -13.954 -0.000 0.000) 13.954 1.371 ( -7.847 -0.000 0.000) 7.847 1.540 ( -3.243 -0.000 0.000) 3.243 1.570 ( -1.656 -0.000 0.000) 1.656 1.856 ( -9.218 -0.000 0.000) 9.218 1.900 ( -0.048 -0.000 0.000) 0.048 1.925 ( 7.604 0.000 0.000) 7.604 1.977 ( 0.204 0.000 0.000) 0.204 2.329 ( -1.998 -0.000 0.000) 1.998 2.421 ( -7.011 -0.000 0.000) 7.011 2.440 ( -1.862 -0.000 0.000) 1.862 2.459 ( 0.089 0.000 0.000) 0.089 2.658 ( -6.161 -0.000 0.000) 6.161 2.800 ( -1.988 -0.000 0.000) 1.988 3.157 ( 3.956 0.000 0.000) 3.956 3.448 ( 5.361 0.000 0.000) 5.361 3.481 ( 0.797 0.000 0.000) 0.797 3.704 ( -9.434 -0.000 0.000) 9.434 3.802 ( 10.218 0.000 0.000) 10.218 4.006 ( -15.311 -0.000 0.000) 15.311 4.083 ( 3.927 0.000 0.000) 3.927 4.404 ( 16.045 0.000 0.000) 16.045 ======================= Grid point 69 (41/129) ======================= q-point: (-0.50 0.42 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 4.65e-08 4.65e-08 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( -12.225 0.876 0.000) 12.256 0.661 ( -2.968 5.828 0.000) 6.540 0.719 ( -12.385 -2.722 0.000) 12.681 1.290 ( -1.642 -0.181 0.000) 1.652 1.476 ( -2.752 0.276 0.000) 2.766 1.546 ( -0.960 -0.682 0.000) 1.178 1.694 ( -6.914 0.140 0.000) 6.915 1.909 ( 0.569 -0.030 0.000) 0.570 1.978 ( -0.008 -0.263 0.000) 0.263 2.072 ( 7.110 -0.031 0.000) 7.110 2.276 ( -4.317 -0.406 0.000) 4.336 2.329 ( -1.594 -0.674 0.000) 1.730 2.413 ( -0.958 0.235 0.000) 0.986 2.461 ( -0.102 -0.564 0.000) 0.573 2.535 ( -6.202 0.046 0.000) 6.202 2.772 ( -1.067 -0.539 0.000) 1.196 3.222 ( 3.008 0.133 0.000) 3.011 3.492 ( 0.463 0.128 0.000) 0.481 3.530 ( 3.053 0.099 0.000) 3.054 3.557 ( -5.606 0.102 0.000) 5.607 3.624 ( -19.315 -0.816 0.000) 19.333 3.960 ( 5.966 -0.222 0.000) 5.970 4.206 ( 5.198 0.864 0.000) 5.269 4.661 ( 10.174 0.111 0.000) 10.175 ======================= Grid point 70 (42/129) ======================= q-point: (-0.42 0.42 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 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( -0.000 2.370 0.000) 2.370 0.478 ( -0.000 2.975 0.000) 2.975 0.681 ( -0.000 4.345 0.000) 4.345 1.280 ( 0.000 -0.253 0.000) 0.253 1.446 ( -0.000 0.334 0.000) 0.334 1.543 ( 0.000 -1.136 0.000) 1.136 1.622 ( -0.000 0.462 0.000) 0.462 1.915 ( 0.000 -0.054 0.000) 0.054 1.982 ( 0.000 -0.779 0.000) 0.779 2.154 ( -0.000 0.288 0.000) 0.288 2.229 ( 0.000 -0.686 0.000) 0.686 2.329 ( 0.000 -2.223 0.000) 2.223 2.401 ( -0.000 0.539 0.000) 0.539 2.462 ( 0.000 -0.066 0.000) 0.066 2.463 ( 0.000 -0.809 0.000) 0.809 2.767 ( 0.000 -1.062 0.000) 1.062 3.266 ( -0.000 0.316 0.000) 0.316 3.399 ( -0.000 0.314 0.000) 0.314 3.497 ( -0.000 0.369 0.000) 0.369 3.499 ( -0.000 0.275 0.000) 0.275 3.559 ( -0.000 0.189 0.000) 0.189 4.020 ( 0.000 -0.422 0.000) 0.422 4.249 ( -0.000 1.883 0.000) 1.883 4.762 ( 0.000 -0.011 0.000) 0.011 ======================= Grid point 82 (43/129) ======================= q-point: ( 0.50 -0.50 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 4.65e-08 4.65e-08 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( -0.000 0.000 0.000) 0.000 0.496 ( -0.000 0.000 0.000) 0.000 0.707 ( -0.000 0.000 0.000) 0.000 1.279 ( -0.000 0.000 0.000) 0.000 1.449 ( -0.000 0.000 0.000) 0.000 1.535 ( -0.000 0.000 0.000) 0.000 1.624 ( -0.000 0.000 0.000) 0.000 1.915 ( -0.000 0.000 0.000) 0.000 1.977 ( -0.000 0.000 0.000) 0.000 2.155 ( -0.000 0.000 0.000) 0.000 2.224 ( -0.000 0.000 0.000) 0.000 2.316 ( -0.000 0.000 0.000) 0.000 2.404 ( -0.000 0.000 0.000) 0.000 2.458 ( -0.000 0.000 0.000) 0.000 2.461 ( -0.000 0.000 0.000) 0.000 2.761 ( -0.000 0.000 0.000) 0.000 3.268 ( -0.000 0.000 0.000) 0.000 3.401 ( -0.000 0.000 0.000) 0.000 3.499 ( -0.000 0.000 0.000) 0.000 3.501 ( -0.000 0.000 0.000) 0.000 3.560 ( -0.000 0.000 0.000) 0.000 4.018 ( -0.000 0.000 0.000) 0.000 4.260 ( -0.000 0.000 0.000) 0.000 4.762 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 151 (44/129) ======================= q-point: ( 0.00 0.00 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 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.182 ( 0.000 0.000 10.976) 10.976 0.376 ( 0.000 0.000 18.523) 18.523 0.614 ( 0.000 0.000 29.013) 29.013 1.103 ( 0.000 0.000 -14.142) 14.142 1.408 ( 0.000 0.000 -13.725) 13.725 1.526 ( 0.000 0.000 7.229) 7.229 1.778 ( 0.000 0.000 10.190) 10.190 2.008 ( 0.000 0.000 -8.445) 8.445 2.049 ( 0.000 0.000 9.081) 9.081 2.172 ( 0.000 0.000 -4.938) 4.938 2.269 ( 0.000 0.000 -4.713) 4.713 2.308 ( 0.000 0.000 2.284) 2.284 2.435 ( 0.000 0.000 -3.004) 3.004 2.511 ( 0.000 0.000 -1.975) 1.975 2.596 ( 0.000 0.000 4.155) 4.155 2.837 ( 0.000 0.000 -0.890) 0.890 3.230 ( 0.000 0.000 0.859) 0.859 3.382 ( 0.000 0.000 0.899) 0.899 3.426 ( 0.000 0.000 -3.887) 3.887 3.456 ( 0.000 0.000 -0.794) 0.794 4.107 ( 0.000 0.000 1.370) 1.370 4.114 ( 0.000 0.000 4.994) 4.994 4.339 ( 0.000 0.000 -3.508) 3.508 4.383 ( 0.000 0.000 -1.709) 1.709 ======================= Grid point 152 (45/129) ======================= q-point: ( 0.08 0.00 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( 8.950 -2.039 7.912) 12.119 0.472 ( 10.548 -1.245 12.953) 16.751 0.837 ( 18.336 -0.813 20.909) 27.822 1.131 ( 2.979 0.110 -13.517) 13.841 1.448 ( 2.869 -0.276 -11.249) 11.613 1.564 ( 4.383 -0.008 2.925) 5.270 1.774 ( -0.062 0.521 9.498) 9.512 1.997 ( -0.003 0.359 -3.987) 4.003 2.059 ( -7.125 0.634 0.244) 7.157 2.078 ( 1.235 -0.213 5.761) 5.896 2.264 ( -0.356 0.236 -5.162) 5.180 2.339 ( 3.100 -0.178 1.937) 3.660 2.481 ( -0.114 0.158 -2.428) 2.435 2.503 ( 3.276 0.243 -1.665) 3.683 2.589 ( -0.162 0.445 4.786) 4.809 2.847 ( 1.045 0.405 -1.191) 1.635 3.131 ( -4.399 -0.291 -1.960) 4.825 3.403 ( -1.508 -0.085 -5.699) 5.896 3.540 ( 6.917 0.084 0.108) 6.918 3.553 ( 4.742 -0.372 1.188) 4.902 4.061 ( -4.118 1.527 3.538) 5.640 4.082 ( -4.016 -2.080 3.570) 5.762 4.243 ( -2.814 9.378 -1.905) 9.974 4.493 ( 3.883 -2.893 -10.289) 11.371 ======================= Grid point 153 (46/129) ======================= q-point: ( 0.17 0.00 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 4.65e-08 4.65e-08 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 10.679 -0.724 6.214) 12.377 0.739 ( 15.317 -1.368 4.965) 16.159 1.178 ( 10.333 0.742 -2.266) 10.605 1.246 ( 14.433 -0.667 3.443) 14.853 1.485 ( 0.752 -0.447 -7.029) 7.083 1.683 ( 7.203 0.057 -4.634) 8.565 1.763 ( -1.213 0.884 5.769) 5.961 1.930 ( -4.631 0.125 3.312) 5.695 2.019 ( 1.909 0.671 -1.814) 2.718 2.104 ( 1.495 0.053 7.021) 7.178 2.257 ( 0.002 0.528 -5.605) 5.630 2.417 ( 3.294 0.147 1.587) 3.660 2.439 ( -0.897 -0.764 0.671) 1.356 2.593 ( 1.548 0.388 4.588) 4.858 2.612 ( 5.366 -0.440 -1.468) 5.581 2.864 ( 1.045 0.840 -1.636) 2.115 3.049 ( -4.787 -0.401 -4.015) 6.261 3.368 ( -2.313 -0.017 -8.161) 8.482 3.543 ( -3.743 -0.188 6.807) 7.771 3.676 ( 4.546 -0.178 -1.524) 4.798 3.959 ( -5.219 0.995 3.023) 6.113 4.002 ( -3.766 -1.310 7.124) 8.164 4.098 ( -9.623 -0.277 -2.222) 9.880 4.560 ( 4.638 5.520 -8.970) 11.508 ======================= Grid point 154 (47/129) ======================= q-point: ( 0.25 0.00 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 10.809 1.375 4.941) 11.964 1.037 ( 14.592 -0.815 0.613) 14.628 1.301 ( 6.381 1.324 -9.601) 11.604 1.485 ( -0.734 -0.594 -5.756) 5.833 1.554 ( 13.000 0.706 6.910) 14.740 1.701 ( -3.902 0.757 1.256) 4.168 1.819 ( 7.003 0.118 -6.421) 9.502 1.916 ( 3.259 -0.209 8.731) 9.322 2.025 ( -0.918 0.951 0.745) 1.517 2.159 ( 3.906 0.529 3.611) 5.346 2.261 ( 0.806 0.034 -3.595) 3.684 2.398 ( -1.016 -1.299 0.856) 1.858 2.526 ( 4.752 -0.777 2.956) 5.650 2.628 ( 2.472 -0.073 5.264) 5.816 2.709 ( 3.793 -0.647 -1.751) 4.228 2.871 ( -0.283 0.495 -0.877) 1.046 2.957 ( -4.466 -0.223 -5.665) 7.218 3.310 ( -3.782 0.264 -10.657) 11.311 3.453 ( -5.285 -0.138 8.435) 9.955 3.645 ( -6.305 -0.210 0.326) 6.317 3.828 ( -8.236 -0.757 -0.466) 8.284 3.869 ( -12.519 -2.199 0.683) 12.729 4.083 ( 8.747 1.077 7.208) 11.386 4.610 ( 3.894 5.513 -6.217) 9.176 ======================= Grid point 155 (48/129) ======================= q-point: ( 0.33 0.00 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 4.65e-08 4.65e-08 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 10.090 3.250 3.382) 11.127 1.248 ( 5.593 1.309 -5.519) 7.966 1.442 ( 10.176 0.181 -2.766) 10.547 1.467 ( -1.245 -0.843 -2.471) 2.892 1.619 ( -2.385 0.836 2.588) 3.617 1.727 ( 5.229 0.962 1.823) 5.620 1.925 ( 2.374 0.941 -3.139) 4.047 2.004 ( 1.624 0.294 -0.450) 1.710 2.037 ( 7.529 0.092 5.873) 9.549 2.205 ( 0.981 0.936 -3.560) 3.809 2.302 ( 3.098 -0.928 0.665) 3.302 2.417 ( 2.036 -1.849 1.600) 3.182 2.601 ( 2.556 -0.773 3.623) 4.500 2.684 ( 2.930 -0.684 5.041) 5.870 2.737 ( -2.428 -1.008 -2.621) 3.712 2.830 ( -2.738 -0.711 0.764) 2.931 2.928 ( 1.354 0.288 -5.457) 5.630 3.225 ( -4.470 0.564 -10.491) 11.417 3.359 ( -4.363 0.017 8.832) 9.851 3.497 ( -9.308 -0.713 1.399) 9.440 3.658 ( -8.404 -0.915 1.848) 8.653 3.686 ( -7.692 -0.797 -1.392) 7.857 4.263 ( 9.943 1.466 4.812) 11.143 4.636 ( 1.499 3.773 -3.983) 5.687 ======================= Grid point 156 (49/129) ======================= q-point: ( 0.42 0.00 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 8.418 3.475 0.975) 9.159 1.256 ( -2.190 1.134 -6.039) 6.523 1.457 ( -0.254 -0.900 2.005) 2.213 1.569 ( -2.327 0.934 5.378) 5.934 1.649 ( 9.534 -0.524 3.013) 10.013 1.828 ( 6.609 -0.183 -5.369) 8.517 1.886 ( -3.637 0.734 2.467) 4.455 2.063 ( 1.074 0.761 -6.500) 6.632 2.155 ( 4.298 1.074 1.556) 4.695 2.207 ( 0.814 -0.408 -5.247) 5.325 2.371 ( 3.700 -0.162 -0.189) 3.709 2.480 ( 2.737 -0.971 0.570) 2.959 2.623 ( -2.156 -0.820 1.002) 2.515 2.655 ( -3.610 -0.881 -1.862) 4.156 2.737 ( 1.924 -0.988 5.868) 6.254 2.805 ( -1.086 -0.851 3.447) 3.712 2.976 ( 3.316 -0.369 -3.838) 5.085 3.146 ( -3.779 0.474 -6.948) 7.923 3.292 ( -2.498 0.157 8.207) 8.580 3.328 ( -7.238 -0.433 2.527) 7.679 3.555 ( -3.219 0.284 1.267) 3.471 3.570 ( -4.607 -0.526 -2.544) 5.289 4.427 ( 7.856 0.879 2.397) 8.260 4.618 ( -1.652 2.017 -1.959) 3.261 ======================= Grid point 157 (50/129) ======================= q-point: (-0.50 0.00 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 4.65e-08 4.65e-08 Number of triplets: 186 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 0.000 -0.000 -1.895) 1.895 1.201 ( 0.000 -0.000 -3.541) 3.541 1.462 ( 0.000 -0.000 5.349) 5.349 1.536 ( 0.000 -0.000 5.125) 5.125 1.780 ( 0.000 -0.000 3.748) 3.748 1.804 ( 0.000 -0.000 4.375) 4.375 1.965 ( 0.000 -0.000 -8.363) 8.363 1.999 ( -0.000 0.000 -8.027) 8.027 2.191 ( 0.000 -0.000 -2.764) 2.764 2.232 ( 0.000 -0.000 -2.103) 2.103 2.438 ( 0.000 -0.000 -1.704) 1.704 2.479 ( 0.000 -0.000 -2.953) 2.953 2.592 ( 0.000 -0.000 0.753) 0.753 2.629 ( -0.000 -0.000 -0.369) 0.369 2.764 ( 0.000 -0.000 5.385) 5.385 2.792 ( 0.000 -0.000 6.424) 6.424 3.047 ( 0.000 -0.000 -4.318) 4.318 3.068 ( -0.000 0.000 -3.694) 3.694 3.261 ( 0.000 -0.000 5.459) 5.459 3.268 ( 0.000 -0.000 5.794) 5.794 3.518 ( 0.000 -0.000 -1.405) 1.405 3.531 ( 0.000 0.000 -1.397) 1.397 4.543 ( -0.000 -0.000 0.252) 0.252 4.553 ( 0.000 -0.000 0.033) 0.033 ======================= Grid point 165 (51/129) ======================= q-point: ( 0.08 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 11.417 0.000 6.196) 12.990 0.731 ( 15.580 0.000 4.942) 16.345 1.182 ( 11.028 0.000 -1.391) 11.115 1.242 ( 14.211 0.000 2.732) 14.471 1.482 ( 0.748 0.000 -7.242) 7.280 1.683 ( 7.192 0.000 -4.522) 8.495 1.768 ( -1.254 -0.000 5.847) 5.980 1.931 ( -4.832 -0.000 3.393) 5.904 2.023 ( 2.110 0.000 -1.717) 2.721 2.104 ( 1.413 0.000 6.919) 7.061 2.261 ( -0.004 -0.000 -5.620) 5.621 2.418 ( 5.103 0.000 2.188) 5.553 2.434 ( -3.059 -0.000 -0.108) 3.061 2.596 ( 0.934 0.000 5.646) 5.723 2.609 ( 5.773 0.000 -2.317) 6.220 2.869 ( 0.990 0.000 -1.677) 1.948 3.047 ( -4.746 -0.000 -4.025) 6.223 3.368 ( -2.254 -0.000 -8.127) 8.434 3.542 ( -3.715 -0.000 6.783) 7.734 3.674 ( 4.537 0.000 -1.650) 4.828 3.966 ( -6.809 -0.000 0.357) 6.818 3.993 ( -1.836 -0.000 9.921) 10.090 4.096 ( -11.147 -0.000 -2.346) 11.391 4.595 ( 4.623 0.000 -9.976) 10.995 ======================= Grid point 166 (52/129) ======================= q-point: ( 0.17 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 11.605 0.571 4.805) 12.573 1.030 ( 15.100 -0.327 0.592) 15.115 1.312 ( 6.346 0.471 -10.249) 12.064 1.480 ( -0.868 -0.200 -5.824) 5.892 1.560 ( 13.830 0.266 7.554) 15.761 1.707 ( -4.162 0.279 1.204) 4.341 1.819 ( 7.087 0.020 -6.464) 9.592 1.915 ( 3.148 -0.078 8.869) 9.411 2.032 ( -1.198 0.328 0.882) 1.524 2.163 ( 4.378 0.178 4.207) 6.074 2.262 ( 0.297 0.129 -4.542) 4.554 2.386 ( -1.550 -0.537 1.103) 1.977 2.519 ( 4.911 -0.315 2.824) 5.674 2.627 ( 2.280 -0.057 5.500) 5.954 2.704 ( 3.699 -0.244 -1.813) 4.127 2.875 ( -0.905 0.158 -0.781) 1.206 2.956 ( -4.094 -0.062 -5.773) 7.077 3.312 ( -3.646 0.104 -10.666) 11.273 3.451 ( -5.233 -0.052 8.521) 10.000 3.643 ( -6.334 -0.091 0.123) 6.336 3.823 ( -8.035 -0.200 -0.759) 8.073 3.850 ( -12.567 -0.857 0.775) 12.620 4.092 ( 9.110 0.409 7.822) 12.014 4.656 ( 2.614 2.068 -6.827) 7.598 ======================= Grid point 167 (53/129) ======================= q-point: ( 0.25 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 10.443 1.868 3.134) 11.062 1.259 ( 6.651 0.644 -5.075) 8.391 1.444 ( 9.144 0.190 -3.724) 9.875 1.459 ( -1.251 -0.442 -2.563) 2.886 1.626 ( -2.414 0.446 2.587) 3.567 1.737 ( 4.710 0.634 2.436) 5.341 1.934 ( 2.765 0.532 -3.508) 4.498 2.007 ( 1.208 0.227 -0.854) 1.497 2.037 ( 8.142 -0.085 6.583) 10.470 2.215 ( 0.356 0.655 -4.227) 4.292 2.292 ( 3.271 -0.589 1.532) 3.660 2.398 ( 2.379 -1.167 1.710) 3.153 2.594 ( 2.487 -0.462 3.179) 4.063 2.678 ( 2.705 -0.366 5.361) 6.016 2.727 ( -2.397 -0.590 -2.608) 3.591 2.823 ( -2.927 -0.433 0.982) 3.117 2.931 ( 1.068 0.144 -5.681) 5.783 3.231 ( -4.438 0.343 -10.590) 11.487 3.359 ( -4.266 0.005 9.012) 9.970 3.489 ( -9.582 -0.512 1.234) 9.675 3.650 ( -7.560 -0.367 2.399) 7.940 3.678 ( -7.295 -0.491 -1.778) 7.525 4.277 ( 9.753 0.842 5.173) 11.072 4.672 ( 0.299 2.196 -4.216) 4.763 ======================= Grid point 168 (54/129) ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 7.747 2.504 0.575) 8.161 1.268 ( -3.345 0.793 -5.866) 6.799 1.448 ( -0.017 -0.549 1.838) 1.918 1.578 ( -2.647 0.580 5.651) 6.267 1.643 ( 9.632 -0.380 2.798) 10.038 1.826 ( 6.147 -0.161 -5.162) 8.028 1.893 ( -3.991 0.495 2.802) 4.902 2.072 ( 1.384 0.627 -6.761) 6.929 2.168 ( 4.405 1.060 1.085) 4.658 2.201 ( 0.394 -0.548 -5.359) 5.401 2.369 ( 4.187 -0.163 0.493) 4.219 2.469 ( 3.274 -0.711 0.302) 3.364 2.614 ( -1.231 -0.594 1.483) 2.017 2.645 ( -4.133 -0.773 -2.355) 4.819 2.727 ( 2.215 -0.551 6.262) 6.665 2.795 ( -0.911 -0.717 3.680) 3.858 2.972 ( 3.036 -0.255 -4.185) 5.177 3.151 ( -3.914 0.348 -6.961) 7.994 3.294 ( -2.492 0.104 8.358) 8.723 3.323 ( -6.728 -0.322 2.471) 7.175 3.558 ( -2.813 0.209 1.241) 3.081 3.564 ( -4.662 -0.378 -2.491) 5.299 4.436 ( 7.287 0.649 2.615) 7.769 4.639 ( -2.659 1.486 -2.033) 3.663 ======================= Grid point 169 (55/129) ======================= q-point: ( 0.42 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -4.822 -0.138 -1.861) 5.170 1.201 ( 1.459 -0.064 -3.573) 3.860 1.464 ( 1.060 0.275 5.382) 5.492 1.534 ( -0.976 -0.226 5.097) 5.195 1.780 ( 2.574 0.043 3.726) 4.529 1.804 ( -2.746 -0.021 4.399) 5.185 1.964 ( 3.897 -0.128 -8.265) 9.139 1.999 ( -4.277 -0.033 -8.084) 9.146 2.190 ( -0.705 -0.154 -2.702) 2.796 2.234 ( 0.265 0.353 -2.184) 2.228 2.441 ( -0.877 0.388 -1.917) 2.144 2.477 ( 1.547 -0.292 -2.780) 3.195 2.591 ( -0.499 -0.167 0.566) 0.773 2.629 ( 1.666 0.040 -0.208) 1.680 2.766 ( 0.988 0.312 5.481) 5.578 2.791 ( 0.522 -0.269 6.383) 6.410 3.046 ( 2.937 -0.125 -4.340) 5.242 3.069 ( -2.721 0.112 -3.677) 4.575 3.262 ( -0.099 0.050 5.411) 5.412 3.268 ( -0.027 -0.043 5.833) 5.833 3.515 ( -0.376 -0.372 -1.353) 1.453 3.534 ( 0.373 0.342 -1.451) 1.536 4.542 ( 2.734 -0.171 0.283) 2.754 4.554 ( -4.508 0.202 0.001) 4.513 ======================= Grid point 170 (56/129) ======================= q-point: (-0.50 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -9.335 -3.570 1.444) 10.098 1.242 ( 1.060 -1.170 -6.232) 6.429 1.469 ( 0.459 1.201 2.232) 2.576 1.557 ( 2.010 -1.229 5.063) 5.585 1.655 ( -9.450 0.535 3.299) 10.023 1.830 ( -7.121 0.156 -5.626) 9.077 1.876 ( 3.214 -0.824 2.048) 3.899 2.055 ( -0.566 -0.657 -6.261) 6.320 2.144 ( -4.379 -0.890 2.021) 4.905 2.210 ( -1.291 0.226 -4.974) 5.144 2.372 ( -3.298 0.144 -0.945) 3.434 2.491 ( -2.056 0.949 0.837) 2.414 2.633 ( 3.029 0.984 0.463) 3.218 2.664 ( 3.249 0.574 -1.275) 3.537 2.750 ( -1.666 1.203 5.382) 5.762 2.814 ( 1.347 0.725 3.150) 3.502 2.980 ( -3.676 0.393 -3.409) 5.029 3.140 ( 3.661 -0.469 -6.896) 7.822 3.290 ( 2.519 -0.173 8.066) 8.452 3.333 ( 7.752 0.411 2.545) 8.170 3.552 ( 3.775 -0.272 1.260) 3.989 3.576 ( 4.554 0.537 -2.587) 5.265 4.416 ( -8.527 -0.869 2.143) 8.835 4.593 ( 0.493 -2.003 -1.879) 2.790 ======================= Grid point 171 (57/129) ======================= q-point: (-0.42 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -9.437 -3.785 3.768) 10.844 1.229 ( -4.556 -1.767 -5.957) 7.705 1.441 ( -11.280 -0.007 -1.652) 11.400 1.479 ( 1.217 1.149 -2.369) 2.900 1.607 ( 2.369 -1.116 2.631) 3.712 1.715 ( -5.806 -0.964 1.042) 5.977 1.912 ( -1.909 -1.143 -2.829) 3.599 2.001 ( -2.145 -0.253 -0.596) 2.240 2.034 ( -6.935 -0.351 5.621) 8.934 2.194 ( -1.527 -0.877 -2.756) 3.270 2.313 ( -2.834 0.930 -0.375) 3.006 2.440 ( -1.718 2.000 1.528) 3.048 2.611 ( -2.655 0.920 4.281) 5.120 2.693 ( -3.371 0.799 4.529) 5.702 2.750 ( 2.456 1.135 -2.590) 3.745 2.838 ( 2.531 0.760 0.425) 2.677 2.924 ( -1.769 -0.403 -5.144) 5.455 3.218 ( 4.527 -0.607 -10.395) 11.354 3.358 ( 4.492 -0.028 8.687) 9.779 3.505 ( 8.843 0.557 1.669) 9.016 3.672 ( 9.563 1.444 1.154) 9.740 3.696 ( 8.386 0.895 -0.998) 8.493 4.244 ( -10.207 -1.703 4.310) 11.210 4.587 ( -3.107 -4.323 -3.690) 6.478 ======================= Grid point 172 (58/129) ======================= 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( -9.146 -1.385 5.125) 10.575 1.048 ( -13.631 0.908 0.550) 13.672 1.281 ( -6.567 -1.860 -8.406) 10.828 1.494 ( 0.548 0.920 -5.636) 5.737 1.544 ( -11.834 -0.958 5.875) 13.247 1.690 ( 3.506 -1.040 1.373) 3.906 1.816 ( -6.811 -0.298 -6.362) 9.325 1.919 ( -3.346 0.251 8.478) 9.118 2.011 ( 0.441 -1.398 0.454) 1.534 2.151 ( -3.246 -0.720 3.001) 4.478 2.263 ( -1.625 0.373 -2.678) 3.155 2.415 ( 0.309 1.632 0.728) 1.814 2.536 ( -4.609 0.900 3.210) 5.688 2.628 ( -2.909 -0.119 4.925) 5.721 2.718 ( -3.976 0.833 -1.673) 4.393 2.863 ( -0.667 -0.823 -1.010) 1.464 2.961 ( 5.003 0.398 -5.534) 7.471 3.307 ( 4.006 -0.319 -10.676) 11.407 3.454 ( 5.383 0.181 8.337) 9.925 3.648 ( 6.337 0.213 0.689) 6.377 3.841 ( 8.275 1.285 -0.116) 8.375 3.899 ( 12.320 2.842 0.890) 12.675 4.068 ( -7.731 -1.264 5.919) 9.818 4.532 ( -5.851 -7.303 -5.278) 10.744 ======================= Grid point 173 (59/129) ======================= q-point: (-0.25 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -8.575 2.025 6.093) 10.712 0.761 ( -14.623 2.243 5.038) 15.628 1.165 ( -9.021 -1.369 -3.538) 9.786 1.257 ( -14.477 1.068 4.354) 15.155 1.492 ( -0.768 0.713 -6.493) 6.577 1.682 ( -7.207 -0.090 -4.921) 8.727 1.748 ( 1.082 -1.520 5.606) 5.908 1.929 ( 4.167 -0.083 3.076) 5.180 2.007 ( -1.412 -1.268 -1.994) 2.753 2.103 ( -1.649 -0.132 7.198) 7.385 2.249 ( -0.169 -0.809 -5.475) 5.537 2.416 ( -2.241 -0.014 1.158) 2.522 2.450 ( -1.101 0.949 1.406) 2.022 2.587 ( -1.977 -0.668 4.016) 4.526 2.618 ( -5.506 0.436 -1.308) 5.676 2.851 ( -1.187 -1.452 -1.520) 2.414 3.056 ( 4.884 0.679 -4.003) 6.351 3.368 ( 2.462 0.036 -8.257) 8.616 3.547 ( 3.845 0.351 6.887) 7.896 3.678 ( -4.615 0.253 -1.208) 4.777 3.945 ( 4.030 -1.268 5.134) 6.649 4.021 ( 5.878 1.814 4.678) 7.728 4.099 ( 4.518 -0.265 -1.836) 4.884 4.481 ( -2.673 -7.119 -6.923) 10.284 ======================= Grid point 174 (60/129) ======================= q-point: (-0.17 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( -6.552 5.508 6.800) 10.932 0.499 ( -9.866 3.219 12.327) 16.114 0.854 ( -17.540 1.990 19.560) 26.348 1.129 ( -2.968 -0.175 -12.895) 13.233 1.454 ( -2.831 0.698 -11.012) 11.392 1.564 ( -4.225 -0.004 2.891) 5.119 1.762 ( -0.043 -1.384 9.317) 9.420 1.988 ( 0.172 -1.074 -4.301) 4.436 2.050 ( 5.202 -0.697 1.686) 5.513 2.080 ( -0.099 0.017 4.822) 4.823 2.258 ( 0.410 -0.756 -5.657) 5.722 2.340 ( -3.498 0.008 1.701) 3.890 2.477 ( 1.116 -0.553 -1.466) 1.923 2.499 ( -4.598 -0.300 -2.077) 5.054 2.579 ( -0.528 -1.262 4.648) 4.845 2.837 ( -0.920 -1.144 -1.107) 1.839 3.138 ( 4.484 0.746 -1.991) 4.963 3.405 ( 1.575 0.219 -5.763) 5.978 3.539 ( -6.260 0.092 0.320) 6.269 3.559 ( -5.512 0.638 0.980) 5.634 4.043 ( 3.616 -2.021 3.599) 5.487 4.086 ( -7.498 -13.257 3.652) 15.662 4.112 ( 3.959 2.026 4.192) 6.112 4.530 ( 4.564 2.765 -9.087) 10.538 ======================= Grid point 175 (61/129) ======================= q-point: (-0.08 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( -0.000 6.806 8.317) 10.747 0.396 ( -0.000 3.176 17.532) 17.817 0.628 ( -0.000 2.311 28.035) 28.130 1.102 ( 0.000 -0.124 -13.905) 13.906 1.411 ( -0.000 0.493 -13.668) 13.677 1.528 ( -0.000 0.337 7.248) 7.256 1.770 ( 0.000 -1.186 10.210) 10.278 2.003 ( 0.000 -0.924 -8.049) 8.102 2.049 ( 0.000 -0.006 9.090) 9.090 2.158 ( 0.000 -1.823 -3.705) 4.129 2.267 ( 0.000 -0.405 -5.081) 5.097 2.304 ( 0.000 -0.664 2.273) 2.368 2.435 ( 0.000 -0.077 -3.002) 3.003 2.507 ( 0.000 -0.758 -1.961) 2.102 2.586 ( 0.000 -1.646 4.426) 4.723 2.833 ( 0.000 -0.634 -0.856) 1.065 3.230 ( -0.000 0.027 0.857) 0.857 3.384 ( -0.000 0.345 0.908) 0.972 3.428 ( -0.000 0.247 -3.945) 3.953 3.459 ( -0.000 0.407 -0.794) 0.892 4.084 ( 0.000 -17.804 11.183) 21.025 4.096 ( 0.000 -2.993 3.242) 4.413 4.141 ( -0.000 0.612 5.069) 5.106 4.544 ( -0.000 10.011 -10.550) 14.543 ======================= Grid point 178 (62/129) ======================= q-point: ( 0.17 0.17 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 4.65e-08 4.65e-08 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 10.548 0.000 3.051) 10.981 1.263 ( 7.097 0.000 -4.890) 8.619 1.446 ( 8.732 0.000 -4.095) 9.645 1.457 ( -1.260 -0.000 -2.602) 2.892 1.629 ( -2.426 -0.000 2.591) 3.550 1.741 ( 4.492 0.000 2.669) 5.225 1.937 ( 2.909 0.000 -3.681) 4.692 2.009 ( 1.012 0.000 -1.251) 1.609 2.036 ( 8.456 0.000 7.097) 11.039 2.219 ( 0.047 0.000 -4.512) 4.513 2.289 ( 3.335 0.000 1.883) 3.830 2.391 ( 2.555 0.000 1.777) 3.112 2.591 ( 2.461 0.000 3.035) 3.907 2.676 ( 2.649 0.000 5.453) 6.062 2.724 ( -2.385 -0.000 -2.591) 3.522 2.820 ( -3.006 -0.000 1.054) 3.185 2.932 ( 0.968 0.000 -5.762) 5.842 3.233 ( -4.429 -0.000 -10.635) 11.520 3.359 ( -4.229 -0.000 9.098) 10.033 3.486 ( -9.658 -0.000 1.180) 9.730 3.648 ( -7.270 -0.000 2.645) 7.736 3.675 ( -7.165 -0.000 -1.976) 7.432 4.282 ( 9.685 0.000 5.305) 11.042 4.685 ( -0.147 -0.000 -4.306) 4.308 ======================= Grid point 179 (63/129) ======================= q-point: ( 0.25 0.17 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 7.432 0.912 0.344) 7.496 1.274 ( -4.120 0.279 -5.761) 7.088 1.444 ( 0.151 -0.183 1.754) 1.770 1.583 ( -2.852 0.196 5.811) 6.476 1.640 ( 9.700 -0.139 2.685) 10.066 1.825 ( 5.863 -0.065 -5.044) 7.735 1.897 ( -4.175 0.174 2.977) 5.131 2.077 ( 1.486 0.244 -6.925) 7.087 2.179 ( 5.248 0.678 1.406) 5.476 2.194 ( -0.530 -0.478 -6.006) 6.048 2.367 ( 4.537 -0.082 0.906) 4.627 2.464 ( 3.541 -0.253 0.125) 3.552 2.609 ( -0.577 -0.237 1.820) 1.924 2.638 ( -4.563 -0.294 -2.666) 5.293 2.723 ( 2.409 -0.159 6.464) 6.900 2.789 ( -0.838 -0.287 3.802) 3.904 2.970 ( 2.887 -0.090 -4.374) 5.242 3.154 ( -4.005 0.128 -6.956) 8.028 3.295 ( -2.495 0.035 8.467) 8.827 3.321 ( -6.410 -0.118 2.411) 6.850 3.560 ( -2.696 0.080 1.089) 2.909 3.561 ( -4.606 -0.141 -2.331) 5.164 4.442 ( 6.963 0.239 2.741) 7.487 4.651 ( -3.243 0.546 -2.078) 3.890 ======================= Grid point 180 (64/129) ======================= q-point: ( 0.33 0.17 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 4.65e-08 4.65e-08 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -8.294 -0.139 -1.794) 8.487 1.200 ( 2.485 -0.062 -3.636) 4.405 1.468 ( 1.983 0.299 5.458) 5.814 1.531 ( -1.850 -0.251 5.031) 5.366 1.780 ( 4.615 0.043 3.680) 5.903 1.803 ( -4.916 -0.022 4.447) 6.629 1.963 ( 6.439 -0.123 -8.083) 10.335 1.999 ( -7.073 -0.038 -8.183) 10.816 2.189 ( -1.059 -0.115 -2.620) 2.828 2.238 ( 0.242 0.313 -2.300) 2.334 2.446 ( -2.470 0.527 -2.532) 3.576 2.473 ( 3.667 -0.428 -2.247) 4.322 2.589 ( -0.647 -0.141 0.209) 0.695 2.629 ( 2.655 0.008 0.107) 2.657 2.771 ( 1.911 0.503 5.686) 6.020 2.786 ( 0.714 -0.455 6.279) 6.336 3.045 ( 4.516 -0.112 -4.383) 6.294 3.071 ( -4.143 0.099 -3.646) 5.520 3.262 ( -0.204 0.062 5.274) 5.278 3.267 ( -0.016 -0.056 5.951) 5.952 3.511 ( -0.472 -0.267 -1.296) 1.405 3.537 ( 0.467 0.237 -1.511) 1.599 4.540 ( 3.165 -0.124 0.330) 3.184 4.556 ( -6.237 0.155 -0.047) 6.240 ======================= Grid point 181 (65/129) ======================= q-point: (-0.58 0.17 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -10.225 -2.692 1.867) 10.737 1.230 ( 0.200 -0.872 -6.397) 6.459 1.485 ( 0.561 1.407 2.425) 2.859 1.541 ( 1.811 -1.424 4.818) 5.340 1.661 ( -9.402 0.404 3.586) 10.071 1.832 ( -7.648 0.121 -5.926) 9.676 1.867 ( 2.953 -0.691 1.727) 3.490 2.048 ( -0.040 -0.419 -6.123) 6.138 2.135 ( -4.545 -0.577 2.371) 5.159 2.212 ( -1.720 0.086 -4.631) 4.941 2.374 ( -3.066 0.102 -1.562) 3.443 2.501 ( -1.456 0.681 1.023) 1.905 2.645 ( 3.832 1.019 -0.273) 3.975 2.668 ( 2.967 0.066 -0.527) 3.015 2.763 ( -1.562 0.987 5.000) 5.331 2.821 ( 1.633 0.452 2.868) 3.332 2.985 ( -4.023 0.302 -3.021) 5.040 3.135 ( 3.593 -0.339 -6.817) 7.713 3.288 ( 2.550 -0.136 7.956) 8.356 3.337 ( 8.116 0.277 2.542) 8.509 3.549 ( 4.339 -0.183 1.229) 4.514 3.582 ( 4.528 0.400 -2.622) 5.248 4.407 ( -9.120 -0.629 1.923) 9.342 4.572 ( -0.509 -1.458 -1.813) 2.382 ======================= Grid point 182 (66/129) ======================= q-point: (-0.50 0.17 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 4.65e-08 4.65e-08 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -8.555 -3.314 4.203) 10.091 1.208 ( -3.973 -1.707 -6.203) 7.561 1.442 ( -12.038 0.140 -0.776) 12.064 1.493 ( 1.133 1.263 -2.350) 2.898 1.593 ( 2.422 -1.214 2.793) 3.892 1.705 ( -6.294 -0.760 0.335) 6.349 1.899 ( -1.563 -1.053 -2.700) 3.293 1.998 ( -2.647 -0.148 -1.203) 2.911 2.029 ( -6.487 -0.471 5.838) 8.740 2.185 ( -1.874 -0.641 -1.988) 2.806 2.323 ( -2.528 0.688 -1.285) 2.918 2.462 ( -1.424 1.697 1.472) 2.659 2.622 ( -2.761 0.870 4.936) 5.722 2.702 ( -3.972 0.665 4.045) 5.708 2.763 ( 2.479 0.936 -2.559) 3.683 2.847 ( 2.354 0.603 0.046) 2.431 2.919 ( -2.216 -0.423 -4.833) 5.333 3.212 ( 4.596 -0.492 -10.322) 11.309 3.358 ( 4.616 -0.029 8.619) 9.777 3.510 ( 8.384 0.277 1.974) 8.618 3.690 ( 10.306 1.522 0.307) 10.423 3.707 ( 9.591 0.810 -0.502) 9.638 4.224 ( -10.473 -1.482 3.797) 11.238 4.538 ( -4.708 -3.736 -3.424) 6.917 ======================= Grid point 183 (67/129) ======================= q-point: (-0.42 0.17 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -6.707 -0.696 5.184) 8.506 1.057 ( -12.309 0.572 0.298) 12.326 1.259 ( -7.089 -1.831 -6.881) 10.048 1.506 ( 0.335 1.055 -5.486) 5.596 1.532 ( -10.830 -0.999 4.816) 11.894 1.677 ( 3.150 -1.081 1.560) 3.678 1.812 ( -6.547 -0.452 -6.324) 9.114 1.922 ( -3.288 0.192 8.149) 8.789 1.993 ( -0.116 -1.473 0.072) 1.479 2.143 ( -2.747 -0.653 2.822) 3.992 2.269 ( -2.330 0.619 -2.368) 3.379 2.435 ( -0.281 1.714 0.756) 1.895 2.546 ( -4.666 0.771 3.517) 5.893 2.625 ( -3.561 -0.448 4.687) 5.903 2.728 ( -4.211 0.773 -1.631) 4.582 2.852 ( -1.561 -0.983 -1.103) 2.149 2.966 ( 5.456 0.461 -5.475) 7.743 3.303 ( 4.253 -0.277 -10.738) 11.553 3.457 ( 5.506 0.172 8.289) 9.952 3.650 ( 6.459 0.150 1.120) 6.557 3.858 ( 8.331 1.585 0.262) 8.484 3.931 ( 10.436 2.258 1.889) 10.843 4.057 ( -4.790 -0.459 3.666) 6.049 4.445 ( -7.905 -7.281 -4.343) 11.591 ======================= Grid point 184 (68/129) ======================= q-point: (-0.33 0.17 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 4.65e-08 4.65e-08 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -5.584 3.624 5.497) 8.633 0.789 ( -13.714 2.416 5.156) 14.849 1.146 ( -7.903 -1.767 -3.881) 8.980 1.269 ( -13.941 0.959 4.449) 14.665 1.501 ( -0.815 0.782 -5.860) 5.968 1.681 ( -7.140 -0.104 -5.271) 8.875 1.729 ( 0.849 -1.747 5.508) 5.840 1.929 ( 3.663 0.079 2.670) 4.533 1.990 ( -0.804 -1.609 -2.081) 2.751 2.101 ( -1.736 -0.238 7.268) 7.476 2.240 ( -0.674 -0.697 -5.218) 5.307 2.417 ( -2.750 0.224 1.155) 2.991 2.460 ( -1.885 0.645 1.566) 2.534 2.577 ( -2.201 -1.066 4.223) 4.880 2.622 ( -6.013 0.353 -1.771) 6.279 2.832 ( -1.363 -1.679 -1.347) 2.548 3.065 ( 4.984 0.747 -4.010) 6.440 3.369 ( 2.642 0.050 -8.395) 8.801 3.551 ( 4.035 0.437 7.036) 8.122 3.681 ( -4.803 0.214 -0.845) 4.882 3.930 ( 3.734 -1.256 5.972) 7.154 4.042 ( 6.674 1.508 3.335) 7.612 4.089 ( -3.524 -1.405 -1.144) 3.963 4.408 ( 3.595 -4.680 -5.301) 7.932 ======================= Grid point 185 (69/129) ======================= q-point: (-0.25 0.17 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( -3.726 7.643 5.195) 9.964 0.543 ( -8.853 4.059 11.560) 15.115 0.879 ( -16.219 2.029 17.298) 23.799 1.128 ( -2.959 0.035 -11.650) 12.020 1.464 ( -2.738 0.873 -10.477) 10.864 1.564 ( -4.096 -0.009 2.687) 4.898 1.742 ( -0.141 -1.880 8.994) 9.189 1.973 ( 0.255 -1.445 -4.388) 4.626 2.044 ( 4.335 -0.222 1.842) 4.716 2.079 ( 0.190 -0.234 4.908) 4.918 2.246 ( 0.399 -1.260 -6.259) 6.397 2.337 ( -4.183 -0.670 1.633) 4.540 2.469 ( 1.254 -0.690 -0.406) 1.488 2.497 ( -5.483 -0.053 -2.672) 6.100 2.561 ( -1.303 -1.758 4.656) 5.144 2.821 ( -0.795 -1.640 -0.969) 2.064 3.148 ( 4.569 0.907 -2.051) 5.090 3.408 ( 1.677 0.269 -5.885) 6.126 3.542 ( -5.961 0.351 0.383) 5.983 3.567 ( -6.151 0.513 0.852) 6.231 3.923 ( -11.502 -11.350 8.709) 18.357 4.034 ( 4.341 -1.078 3.412) 5.625 4.148 ( 4.555 3.320 3.593) 6.684 4.557 ( 7.974 2.016 -7.736) 11.292 ======================= Grid point 186 (70/129) ======================= q-point: (-0.17 0.17 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 4.65e-08 4.65e-08 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( -0.000 9.255 5.219) 10.625 0.446 ( -0.000 4.968 15.394) 16.176 0.664 ( -0.000 3.443 25.486) 25.717 1.101 ( -0.000 0.011 -13.209) 13.209 1.419 ( -0.000 0.862 -13.511) 13.539 1.532 ( -0.000 0.202 7.458) 7.461 1.752 ( 0.000 -1.823 10.005) 10.170 1.988 ( 0.000 -1.515 -7.119) 7.279 2.049 ( 0.000 -0.010 9.115) 9.115 2.138 ( 0.000 -1.329 -2.754) 3.058 2.259 ( 0.000 -0.986 -5.946) 6.027 2.293 ( 0.000 -1.161 2.245) 2.527 2.434 ( 0.000 -0.153 -2.998) 3.002 2.494 ( 0.000 -1.294 -1.919) 2.315 2.560 ( 0.000 -2.404 5.200) 5.729 2.822 ( 0.000 -1.286 -0.782) 1.505 3.231 ( -0.000 0.176 0.621) 0.645 3.389 ( -0.000 0.590 0.932) 1.104 3.431 ( -0.000 0.321 -4.113) 4.125 3.465 ( -0.000 0.691 -0.793) 1.052 3.887 ( 0.000 -12.307 17.589) 21.467 4.084 ( 0.000 -0.887 2.583) 2.731 4.172 ( -0.000 3.346 3.973) 5.194 4.623 ( -0.000 4.332 -10.106) 10.995 ======================= Grid point 191 (71/129) ======================= q-point: ( 0.25 0.25 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -9.544 -0.000 -1.762) 9.706 1.199 ( 2.845 0.000 -3.666) 4.641 1.470 ( 2.401 0.000 5.503) 6.004 1.529 ( -2.254 -0.000 4.990) 5.476 1.781 ( 5.425 0.000 3.656) 6.542 1.803 ( -5.775 -0.000 4.472) 7.304 1.962 ( 7.276 0.000 -7.998) 10.812 1.998 ( -7.993 -0.000 -8.225) 11.470 2.188 ( -1.153 -0.000 -2.593) 2.838 2.240 ( 0.178 0.000 -2.344) 2.350 2.450 ( -4.292 -0.000 -3.123) 5.308 2.470 ( 5.695 0.000 -1.699) 5.943 2.588 ( -0.645 -0.000 0.033) 0.646 2.629 ( 2.956 0.000 0.266) 2.968 2.775 ( 3.014 0.000 5.792) 6.530 2.782 ( 0.022 0.000 6.218) 6.218 3.044 ( 4.957 0.000 -4.403) 6.630 3.071 ( -4.528 -0.000 -3.632) 5.805 3.263 ( -0.268 -0.000 5.159) 5.165 3.267 ( 0.014 0.000 6.057) 6.057 3.509 ( -0.493 -0.000 -1.276) 1.368 3.539 ( 0.487 0.000 -1.533) 1.608 4.539 ( 3.143 0.000 0.350) 3.163 4.557 ( -6.691 -0.000 -0.068) 6.692 ======================= Grid point 192 (72/129) ======================= q-point: (-0.67 0.25 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -10.777 -1.004 2.120) 11.030 1.223 ( -0.259 -0.322 -6.492) 6.505 1.501 ( 0.291 1.296 2.070) 2.460 1.524 ( 2.028 -1.302 5.150) 5.686 1.664 ( -9.386 0.151 3.772) 10.117 1.833 ( -8.140 0.057 -6.229) 10.250 1.861 ( 3.006 -0.284 1.659) 3.445 2.045 ( 0.287 -0.141 -6.078) 6.086 2.130 ( -4.678 -0.199 2.563) 5.337 2.213 ( -1.965 0.018 -4.404) 4.823 2.375 ( -2.975 0.036 -1.893) 3.526 2.507 ( -1.113 0.247 1.105) 1.588 2.657 ( 5.174 0.783 -1.932) 5.578 2.666 ( 1.969 -0.392 1.110) 2.295 2.772 ( -1.582 0.381 4.820) 5.088 2.825 ( 1.841 0.147 2.691) 3.264 2.987 ( -4.240 0.113 -2.793) 5.078 3.133 ( 3.568 -0.123 -6.755) 7.641 3.287 ( 2.575 -0.051 7.894) 8.304 3.339 ( 8.284 0.094 2.538) 8.665 3.548 ( 4.708 -0.062 1.199) 4.859 3.585 ( 4.523 0.148 -2.644) 5.241 4.402 ( -9.469 -0.228 1.795) 9.640 4.560 ( -1.086 -0.532 -1.777) 2.150 ======================= Grid point 193 (73/129) ======================= q-point: (-0.58 0.25 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -7.735 -1.932 4.550) 9.180 1.191 ( -3.801 -1.046 -6.282) 7.417 1.443 ( -12.407 0.134 -0.271) 12.410 1.507 ( 0.947 0.986 -2.576) 2.916 1.580 ( 2.599 -0.949 3.181) 4.216 1.698 ( -6.623 -0.423 -0.131) 6.637 1.889 ( -1.394 -0.639 -2.702) 3.107 1.997 ( -2.983 -0.042 -2.023) 3.605 2.024 ( -6.240 -0.345 6.374) 8.926 2.179 ( -2.049 -0.333 -1.432) 2.522 2.329 ( -2.284 0.350 -1.876) 2.976 2.478 ( -1.161 0.988 1.413) 2.078 2.631 ( -2.839 0.544 5.396) 6.122 2.708 ( -4.547 0.370 3.767) 5.916 2.771 ( 2.522 0.508 -2.578) 3.642 2.852 ( 2.226 0.324 -0.249) 2.263 2.915 ( -2.561 -0.280 -4.612) 5.283 3.207 ( 4.651 -0.271 -10.272) 11.279 3.358 ( 4.703 -0.018 8.604) 9.805 3.512 ( 8.106 0.086 2.206) 8.401 3.705 ( 9.470 0.898 -0.796) 9.546 3.715 ( 11.881 0.574 0.331) 11.900 4.210 ( -10.662 -0.857 3.413) 11.228 4.502 ( -5.902 -2.163 -3.243) 7.073 ======================= Grid point 194 (74/129) ======================= q-point: (-0.50 0.25 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -4.067 0.027 5.028) 6.467 1.061 ( -10.905 0.073 -0.101) 10.905 1.241 ( -7.947 -1.224 -5.384) 9.677 1.517 ( -1.045 0.773 -4.757) 4.931 1.521 ( -9.057 -0.672 3.426) 9.707 1.666 ( 2.948 -0.851 1.791) 3.553 1.806 ( -6.295 -0.440 -6.321) 8.932 1.924 ( -3.111 0.110 7.819) 8.416 1.977 ( -0.626 -1.115 -0.270) 1.307 2.136 ( -2.486 -0.434 2.954) 3.885 2.276 ( -2.734 0.546 -2.491) 3.739 2.455 ( -0.572 1.468 0.781) 1.759 2.553 ( -4.967 0.509 3.756) 6.247 2.618 ( -4.262 -0.634 4.695) 6.373 2.736 ( -4.431 0.528 -1.635) 4.752 2.841 ( -2.176 -0.821 -1.136) 2.588 2.971 ( 5.734 0.354 -5.494) 7.949 3.300 ( 4.457 -0.181 -10.819) 11.703 3.458 ( 5.618 0.122 8.292) 10.017 3.651 ( 6.609 0.078 1.499) 6.778 3.877 ( 8.774 1.538 0.572) 8.926 3.947 ( 4.886 0.390 3.711) 6.148 4.061 ( 1.871 1.211 0.716) 2.341 4.366 ( -10.014 -5.676 -3.605) 12.062 ======================= Grid point 195 (75/129) ======================= q-point: (-0.42 0.25 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -2.552 4.394 4.372) 6.703 0.816 ( -12.820 1.911 5.290) 13.999 1.125 ( -7.198 -1.832 -3.283) 8.121 1.278 ( -13.152 0.499 3.974) 13.748 1.510 ( -0.902 0.690 -5.349) 5.468 1.680 ( -6.980 -0.108 -5.577) 8.935 1.709 ( 0.549 -1.521 5.574) 5.804 1.931 ( 3.203 0.260 2.043) 3.808 1.971 ( -0.184 -1.566 -1.947) 2.506 2.098 ( -1.746 -0.294 7.215) 7.429 2.233 ( -1.389 -0.370 -4.969) 5.172 2.421 ( -4.067 0.484 1.411) 4.332 2.464 ( -1.958 0.144 1.214) 2.308 2.563 ( -2.383 -1.252 4.818) 5.519 2.626 ( -6.426 0.260 -2.256) 6.815 2.813 ( -1.520 -1.460 -1.155) 2.404 3.073 ( 5.054 0.609 -4.036) 6.496 3.369 ( 2.798 0.049 -8.545) 8.992 3.556 ( 4.279 0.398 7.231) 8.412 3.683 ( -5.086 0.124 -0.566) 5.119 3.917 ( 3.878 -0.992 6.239) 7.412 4.042 ( -5.463 -1.789 1.013) 5.837 4.081 ( 1.516 0.720 1.076) 1.994 4.372 ( 10.549 -1.623 -4.429) 11.556 ======================= Grid point 196 (76/129) ======================= q-point: (-0.33 0.25 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( -1.644 8.157 3.571) 9.054 0.591 ( -7.868 3.780 10.948) 14.001 0.897 ( -14.763 0.951 14.932) 21.020 1.130 ( -2.980 0.327 -9.975) 10.416 1.474 ( -2.590 0.829 -9.754) 10.126 1.564 ( -4.053 0.048 2.276) 4.649 1.719 ( -0.212 -1.957 8.677) 8.897 1.956 ( 0.166 -1.360 -4.395) 4.604 2.044 ( 4.216 0.130 1.428) 4.454 2.075 ( 0.256 -0.390 5.408) 5.428 2.229 ( 0.141 -1.474 -6.615) 6.779 2.326 ( -4.831 -1.075 1.782) 5.260 2.462 ( 0.589 -0.538 -0.222) 0.828 2.497 ( -5.778 0.063 -2.949) 6.487 2.540 ( -1.671 -1.714 4.956) 5.504 2.800 ( -0.756 -1.717 -0.806) 2.042 3.158 ( 4.593 0.792 -2.125) 5.122 3.411 ( 1.770 0.235 -6.047) 6.305 3.547 ( -5.918 0.478 0.334) 5.947 3.571 ( -6.843 0.227 0.712) 6.884 3.817 ( -10.154 -6.814 10.250) 15.956 4.023 ( 4.656 -0.779 3.356) 5.791 4.187 ( 4.985 3.193 3.457) 6.856 4.578 ( 9.085 1.516 -6.650) 11.360 ======================= Grid point 197 (77/129) ======================= q-point: (-0.25 0.25 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( -0.000 9.480 3.973) 10.279 0.507 ( -0.000 5.164 13.312) 14.278 0.703 ( -0.000 2.976 22.141) 22.340 1.103 ( -0.000 0.314 -12.078) 12.082 1.430 ( -0.000 1.010 -13.297) 13.335 1.533 ( -0.000 0.051 7.682) 7.682 1.729 ( 0.000 -2.037 9.584) 9.798 1.969 ( 0.000 -1.593 -6.283) 6.482 2.049 ( 0.000 -0.008 9.148) 9.148 2.128 ( 0.000 -0.493 -2.892) 2.933 2.243 ( 0.000 -1.623 -6.755) 6.947 2.278 ( 0.000 -1.359 2.209) 2.593 2.431 ( 0.000 -0.238 -2.998) 3.007 2.478 ( 0.000 -1.438 -1.859) 2.350 2.533 ( 0.000 -2.024 5.948) 6.283 2.803 ( 0.000 -1.696 -0.673) 1.824 3.233 ( -0.000 0.252 0.123) 0.280 3.397 ( -0.000 0.672 0.964) 1.175 3.435 ( -0.000 0.254 -4.368) 4.375 3.474 ( -0.000 0.777 -0.791) 1.108 3.784 ( 0.000 -5.725 15.724) 16.734 4.074 ( 0.000 -0.729 2.570) 2.671 4.215 ( -0.000 3.700 3.876) 5.359 4.660 ( -0.000 2.256 -8.503) 8.797 ======================= Grid point 204 (78/129) ======================= q-point: (-0.67 0.33 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 4.65e-08 4.65e-08 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( -7.393 -0.000 4.684) 8.752 1.185 ( -3.786 -0.000 -6.293) 7.345 1.444 ( -12.508 -0.000 -0.110) 12.509 1.514 ( 0.786 0.000 -2.865) 2.971 1.573 ( 2.760 0.000 3.536) 4.486 1.695 ( -6.740 -0.000 -0.289) 6.746 1.885 ( -1.350 -0.000 -2.722) 3.039 1.997 ( -3.092 -0.000 -2.475) 3.961 2.022 ( -6.171 -0.000 6.721) 9.124 2.177 ( -2.101 -0.000 -1.229) 2.435 2.331 ( -2.191 -0.000 -2.076) 3.019 2.484 ( -1.046 -0.000 1.385) 1.735 2.634 ( -2.866 -0.000 5.560) 6.255 2.711 ( -4.795 -0.000 3.691) 6.051 2.774 ( 2.551 0.000 -2.602) 3.644 2.854 ( 2.175 0.000 -0.358) 2.204 2.913 ( -2.691 -0.000 -4.534) 5.272 3.205 ( 4.671 0.000 -10.254) 11.268 3.358 ( 4.734 0.000 8.604) 9.820 3.512 ( 8.020 0.000 2.292) 8.341 3.710 ( 8.430 0.000 -1.386) 8.543 3.719 ( 13.459 0.000 0.820) 13.484 4.205 ( -10.729 -0.000 3.270) 11.216 4.489 ( -6.349 -0.000 -3.179) 7.101 ======================= Grid point 206 (79/129) ======================= q-point: (-0.58 0.33 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( -2.277 0.144 4.820) 5.333 1.060 ( -9.991 -0.081 -0.397) 10.000 1.231 ( -8.650 -0.401 -4.437) 9.730 1.514 ( -10.337 -0.295 3.598) 10.950 1.525 ( 0.331 0.349 -5.272) 5.294 1.658 ( 2.890 -0.333 1.974) 3.516 1.802 ( -6.140 -0.188 -6.333) 8.823 1.925 ( -2.956 0.040 7.619) 8.173 1.968 ( -0.946 -0.419 -0.482) 1.142 2.133 ( -2.387 -0.151 3.107) 3.921 2.281 ( -2.890 0.215 -2.669) 3.940 2.468 ( -0.565 0.625 0.732) 1.116 2.558 ( -5.326 0.172 3.843) 6.570 2.612 ( -4.737 -0.326 4.875) 6.805 2.740 ( -4.565 0.185 -1.654) 4.859 2.834 ( -2.468 -0.323 -1.141) 2.738 2.974 ( 5.858 0.130 -5.528) 8.055 3.299 ( 4.571 -0.062 -10.874) 11.796 3.459 ( 5.684 0.044 8.309) 10.067 3.652 ( 6.708 0.023 1.720) 6.925 3.892 ( 10.025 0.787 0.631) 10.076 3.945 ( -0.242 -0.343 4.706) 4.725 4.077 ( 7.630 1.014 -0.875) 7.746 4.317 ( -12.114 -2.323 -3.164) 12.735 ======================= Grid point 207 (80/129) ======================= q-point: (-0.50 0.33 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 4.65e-08 4.65e-08 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -0.256 3.219 3.123) 4.493 0.833 ( -12.165 0.962 5.429) 13.356 1.106 ( -6.964 -1.290 -2.294) 7.445 1.281 ( -12.516 0.120 3.412) 12.973 1.517 ( -0.997 0.425 -5.064) 5.178 1.679 ( -6.793 -0.076 -5.784) 8.923 1.694 ( 0.284 -0.893 5.755) 5.831 1.935 ( 2.792 0.462 1.233) 3.086 1.954 ( 0.379 -1.208 -1.529) 1.985 2.094 ( -1.744 -0.209 7.133) 7.346 2.231 ( -1.990 -0.109 -4.826) 5.221 2.428 ( -5.889 0.573 1.888) 6.210 2.463 ( -1.283 -0.237 0.408) 1.367 2.549 ( -2.443 -0.871 5.549) 6.125 2.628 ( -6.652 0.137 -2.567) 7.131 2.799 ( -1.625 -0.847 -1.000) 2.087 3.078 ( 5.092 0.334 -4.063) 6.523 3.370 ( 2.898 0.030 -8.664) 9.136 3.560 ( 4.488 0.235 7.407) 8.664 3.684 ( -5.345 0.049 -0.421) 5.362 3.907 ( 4.125 -0.540 6.304) 7.553 4.018 ( -13.822 -1.754 0.257) 13.935 4.093 ( 6.544 0.895 1.794) 6.844 4.363 ( 14.149 -0.257 -4.008) 14.708 ======================= Grid point 208 (81/129) ======================= q-point: (-0.42 0.33 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -0.412 6.686 2.409) 7.119 0.629 ( -6.986 2.746 10.113) 12.594 0.900 ( -13.717 -0.421 13.511) 19.258 1.135 ( -2.986 0.394 -8.481) 9.000 1.483 ( -2.449 0.601 -9.115) 9.457 1.565 ( -4.026 0.103 1.831) 4.424 1.698 ( -0.293 -1.527 8.497) 8.638 1.942 ( 0.059 -0.969 -4.468) 4.573 2.047 ( 4.574 0.347 0.660) 4.635 2.070 ( 0.081 -0.471 6.251) 6.270 2.213 ( -0.346 -1.182 -6.696) 6.809 2.313 ( -5.289 -0.920 1.966) 5.717 2.456 ( -0.095 -0.396 -0.633) 0.753 2.498 ( -5.977 0.085 -3.049) 6.710 2.522 ( -1.540 -1.165 5.440) 5.773 2.782 ( -0.787 -1.301 -0.656) 1.656 3.166 ( 4.567 0.515 -2.191) 5.091 3.413 ( 1.827 0.151 -6.205) 6.470 3.553 ( -5.976 0.437 0.213) 5.996 3.572 ( -7.584 -0.033 0.586) 7.607 3.758 ( -7.706 -3.348 10.561) 13.496 4.015 ( 4.813 -0.488 3.369) 5.895 4.220 ( 5.388 2.312 3.349) 6.753 4.593 ( 9.351 0.968 -5.875) 11.085 ======================= Grid point 209 (82/129) ======================= q-point: (-0.33 0.33 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 4.65e-08 4.65e-08 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -0.000 8.440 4.090) 9.379 0.563 ( -0.000 4.129 11.783) 12.485 0.729 ( -0.000 1.249 18.739) 18.781 1.108 ( -0.000 0.522 -10.762) 10.774 1.442 ( -0.000 0.889 -13.082) 13.112 1.534 ( -0.000 0.074 7.724) 7.724 1.705 ( 0.000 -1.863 9.223) 9.409 1.952 ( 0.000 -1.295 -5.811) 5.954 2.049 ( 0.000 -0.005 9.181) 9.181 2.125 ( 0.000 -0.051 -3.116) 3.116 2.222 ( 0.000 -1.839 -7.113) 7.346 2.262 ( 0.000 -1.195 2.176) 2.482 2.428 ( 0.000 -0.335 -2.987) 3.006 2.462 ( 0.000 -1.124 -1.811) 2.131 2.514 ( 0.000 -1.168 6.211) 6.320 2.783 ( 0.000 -1.601 -0.544) 1.691 3.236 ( -0.000 0.207 -0.368) 0.422 3.404 ( -0.000 0.573 0.993) 1.147 3.437 ( -0.000 0.149 -4.649) 4.652 3.483 ( -0.000 0.656 -0.787) 1.025 3.738 ( 0.000 -2.473 13.610) 13.833 4.067 ( 0.000 -0.525 2.624) 2.676 4.256 ( -0.000 3.176 3.777) 4.935 4.680 ( -0.000 1.270 -7.219) 7.330 ======================= Grid point 218 (83/129) ======================= q-point: (-0.58 0.42 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 0.652 0.000 2.525) 2.607 0.838 ( -11.937 -0.000 5.513) 13.149 1.097 ( -6.976 -0.000 -1.788) 7.201 1.282 ( -12.278 -0.000 3.168) 12.680 1.519 ( -1.040 -0.000 -4.983) 5.090 1.678 ( -6.711 -0.000 -5.875) 8.919 1.689 ( 0.180 0.000 5.873) 5.876 1.941 ( 4.389 0.000 2.002) 4.824 1.944 ( -1.156 -0.000 -2.452) 2.711 2.093 ( -1.748 -0.000 7.098) 7.310 2.230 ( -2.220 -0.000 -4.786) 5.275 2.432 ( -7.225 -0.000 2.301) 7.582 2.461 ( -0.406 -0.000 -0.215) 0.460 2.544 ( -2.435 -0.000 5.913) 6.395 2.629 ( -6.721 -0.000 -2.673) 7.233 2.794 ( -1.661 -0.000 -0.939) 1.909 3.080 ( 5.103 0.000 -4.074) 6.530 3.370 ( 2.932 0.000 -8.710) 9.190 3.562 ( 4.571 0.000 7.478) 8.765 3.684 ( -5.450 -0.000 -0.381) 5.463 3.904 ( 4.238 0.000 6.315) 7.605 4.007 ( -15.434 -0.000 0.190) 15.435 4.099 ( 7.365 0.000 1.838) 7.591 4.362 ( 15.092 0.000 -3.879) 15.583 ======================= Grid point 220 (84/129) ======================= q-point: (-0.50 0.42 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -6.309 1.032 10.596) 12.375 0.668 ( 0.333 2.822 0.211) 2.849 0.892 ( -13.554 -0.627 13.530) 19.162 1.138 ( -2.950 0.169 -7.698) 8.246 1.488 ( -2.372 0.223 -8.781) 9.099 1.566 ( -3.991 0.058 1.564) 4.287 1.685 ( -0.360 -0.587 8.455) 8.483 1.934 ( 0.004 -0.354 -4.546) 4.560 2.051 ( 5.681 0.296 -1.120) 5.798 2.064 ( -0.863 -0.331 8.075) 8.128 2.203 ( -0.754 -0.449 -6.672) 6.729 2.306 ( -5.525 -0.354 2.074) 5.911 2.453 ( -0.504 -0.169 -0.991) 1.125 2.499 ( -6.253 0.050 -3.225) 7.036 2.513 ( -1.129 -0.402 5.905) 6.025 2.771 ( -0.826 -0.485 -0.564) 1.112 3.170 ( 4.537 0.176 -2.228) 5.058 3.414 ( 1.850 0.050 -6.303) 6.569 3.557 ( -5.953 0.202 0.075) 5.957 3.571 ( -8.152 -0.079 0.559) 8.172 3.733 ( -6.118 -0.977 10.584) 12.264 4.012 ( 4.891 -0.166 3.397) 5.957 4.239 ( 5.630 0.844 3.284) 6.572 4.601 ( 9.367 0.333 -5.464) 10.849 ======================= Grid point 221 (85/129) ======================= q-point: (-0.42 0.42 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -0.000 2.275 10.883) 11.118 0.632 ( -0.000 6.394 4.421) 7.773 0.730 ( 0.000 -1.122 16.458) 16.497 1.114 ( -0.000 0.403 -9.739) 9.747 1.450 ( -0.000 0.520 -12.924) 12.934 1.535 ( -0.000 0.101 7.649) 7.650 1.687 ( 0.000 -1.160 9.032) 9.107 1.940 ( 0.000 -0.731 -5.625) 5.673 2.049 ( 0.000 -0.002 9.204) 9.204 2.126 ( -0.000 0.090 -3.126) 3.127 2.203 ( 0.000 -1.258 -7.176) 7.285 2.251 ( 0.000 -0.698 2.154) 2.264 2.424 ( 0.000 -0.309 -2.925) 2.941 2.452 ( 0.000 -0.538 -1.830) 1.907 2.505 ( 0.000 -0.464 6.129) 6.146 2.768 ( 0.000 -0.970 -0.439) 1.065 3.238 ( -0.000 0.108 -0.686) 0.695 3.410 ( -0.000 0.328 1.014) 1.066 3.438 ( -0.000 0.063 -4.867) 4.867 3.489 ( -0.000 0.372 -0.784) 0.868 3.719 ( 0.000 -0.907 12.417) 12.450 4.062 ( 0.000 -0.273 2.701) 2.715 4.286 ( -0.000 1.835 3.687) 4.118 4.691 ( -0.000 0.588 -6.409) 6.436 ======================= Grid point 233 (86/129) ======================= q-point: ( 0.50 -0.50 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 4.65e-08 4.65e-08 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -0.000 0.000 10.588) 10.588 0.684 ( -0.000 0.000 -1.409) 1.409 0.711 ( 0.000 -0.000 21.654) 21.654 1.117 ( -0.000 0.000 -9.366) 9.366 1.453 ( -0.000 0.000 -12.866) 12.866 1.536 ( -0.000 0.000 7.600) 7.600 1.680 ( -0.000 0.000 8.983) 8.983 1.935 ( -0.000 0.000 -5.586) 5.586 2.049 ( -0.000 0.000 9.212) 9.212 2.126 ( -0.000 0.000 -3.065) 3.065 2.195 ( -0.000 0.000 -7.198) 7.198 2.247 ( 0.000 -0.000 2.147) 2.147 2.422 ( -0.000 0.000 -2.877) 2.877 2.449 ( -0.000 0.000 -1.863) 1.863 2.503 ( -0.000 0.000 6.053) 6.053 2.762 ( 0.000 -0.000 -0.399) 0.399 3.239 ( -0.000 0.000 -0.792) 0.792 3.412 ( -0.000 0.000 1.022) 1.022 3.439 ( -0.000 0.000 -4.948) 4.948 3.491 ( -0.000 0.000 -0.783) 0.783 3.714 ( -0.000 0.000 12.050) 12.050 4.060 ( -0.000 0.000 2.737) 2.737 4.297 ( -0.000 0.000 3.650) 3.650 4.694 ( -0.000 0.000 -6.130) 6.130 ======================= Grid point 302 (87/129) ======================= q-point: ( 0.00 0.00 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 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.000 0.000 14.674) 14.674 0.745 ( 0.000 0.000 17.941) 17.941 0.754 ( 0.000 0.000 -15.117) 15.117 1.096 ( 0.000 0.000 -16.662) 16.662 1.218 ( 0.000 0.000 25.630) 25.630 1.668 ( 0.000 0.000 -8.026) 8.026 1.742 ( 0.000 0.000 -2.670) 2.670 1.876 ( 0.000 0.000 -3.441) 3.441 2.116 ( 0.000 0.000 2.367) 2.367 2.198 ( 0.000 0.000 -3.653) 3.653 2.222 ( 0.000 0.000 7.596) 7.596 2.351 ( 0.000 0.000 -5.275) 5.275 2.372 ( 0.000 0.000 3.844) 3.844 2.452 ( 0.000 0.000 -3.737) 3.737 2.690 ( 0.000 0.000 5.139) 5.139 2.788 ( 0.000 0.000 -3.985) 3.985 3.266 ( 0.000 0.000 2.842) 2.842 3.340 ( 0.000 0.000 -4.245) 4.245 3.406 ( 0.000 0.000 1.397) 1.397 3.434 ( 0.000 0.000 -1.331) 1.331 4.155 ( 0.000 0.000 3.388) 3.388 4.214 ( 0.000 0.000 2.049) 2.049 4.262 ( 0.000 0.000 -1.388) 1.388 4.329 ( 0.000 0.000 -3.650) 3.650 ======================= Grid point 303 (88/129) ======================= q-point: ( 0.08 0.00 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 6.442 -0.844 13.014) 14.545 0.757 ( 4.106 -0.502 2.712) 4.946 0.847 ( 5.951 -0.330 -0.414) 5.974 1.146 ( 4.382 -0.391 -16.427) 17.006 1.314 ( 9.559 -0.423 22.508) 24.458 1.686 ( 1.132 -0.056 1.863) 2.181 1.755 ( 2.467 0.087 -12.000) 12.252 1.846 ( -2.886 0.353 -3.943) 4.899 2.080 ( -2.606 0.531 4.512) 5.238 2.169 ( -1.956 0.460 -2.589) 3.277 2.259 ( 2.703 0.131 6.720) 7.244 2.391 ( 2.624 0.464 -3.850) 4.682 2.399 ( 3.039 -0.416 1.454) 3.395 2.462 ( 1.932 0.150 -2.720) 3.340 2.692 ( 0.403 0.407 5.342) 5.373 2.793 ( 0.554 0.346 -4.159) 4.210 3.161 ( -6.184 -0.177 4.220) 7.489 3.274 ( -4.317 -0.096 -6.439) 7.753 3.546 ( 7.968 -0.075 0.469) 7.983 3.556 ( 8.618 -0.173 -0.448) 8.631 4.110 ( -4.405 0.484 2.878) 5.284 4.171 ( -3.913 2.025 -1.400) 4.623 4.217 ( -3.252 0.050 4.214) 5.323 4.335 ( 0.048 -1.391 -6.301) 6.453 ======================= Grid point 304 (89/129) ======================= q-point: ( 0.17 0.00 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 4.65e-08 4.65e-08 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 9.160 -0.509 10.901) 14.248 0.897 ( 9.560 -0.588 -2.696) 9.950 0.965 ( 6.199 -0.453 2.674) 6.767 1.235 ( 4.152 -0.707 -14.790) 15.378 1.546 ( 13.166 -0.001 16.355) 20.996 1.698 ( 0.897 0.305 3.519) 3.644 1.775 ( -3.830 0.658 -3.036) 4.932 1.854 ( 7.129 0.478 -13.178) 14.990 2.043 ( -0.630 0.487 5.973) 6.026 2.130 ( -1.702 0.554 -2.597) 3.155 2.301 ( 1.768 -0.009 6.419) 6.658 2.405 ( -0.468 -0.039 -3.197) 3.231 2.483 ( 5.427 -0.636 3.193) 6.329 2.549 ( 5.988 -0.175 -3.278) 6.829 2.703 ( 1.031 0.433 5.198) 5.317 2.802 ( 0.646 0.648 -4.345) 4.440 3.053 ( -5.684 -0.244 4.219) 7.083 3.189 ( -4.750 -0.059 -8.563) 9.792 3.640 ( -0.030 -0.274 2.585) 2.600 3.663 ( 2.621 -0.352 -0.332) 2.666 3.992 ( -7.851 -0.706 1.976) 8.126 4.043 ( -8.956 -0.703 -2.907) 9.442 4.185 ( 1.329 1.080 9.139) 9.298 4.369 ( 4.344 2.838 -9.308) 10.656 ======================= Grid point 305 (90/129) ======================= q-point: ( 0.25 0.00 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 8.901 1.014 9.351) 12.950 1.059 ( 5.804 0.992 -10.078) 11.671 1.128 ( 11.511 -1.057 5.743) 12.907 1.313 ( 3.809 -0.792 -10.203) 10.919 1.703 ( -1.074 0.863 1.970) 2.404 1.732 ( 3.077 0.455 -1.705) 3.547 1.774 ( 8.079 0.793 9.387) 12.410 1.975 ( 5.202 1.393 -8.043) 9.680 2.054 ( 2.024 0.100 4.303) 4.756 2.100 ( -1.231 0.217 -1.741) 2.143 2.337 ( 2.047 -0.562 5.163) 5.582 2.403 ( 0.379 -0.999 -1.159) 1.577 2.592 ( 4.945 -0.739 3.344) 6.015 2.656 ( 4.398 -0.415 -2.888) 5.278 2.729 ( 1.932 -0.066 4.198) 4.622 2.812 ( 0.877 0.397 -4.117) 4.229 2.946 ( -5.361 -0.121 4.299) 6.872 3.095 ( -4.899 0.143 -9.768) 10.929 3.589 ( -4.400 -0.053 4.406) 6.227 3.637 ( -4.764 -0.233 -1.037) 4.881 3.827 ( -9.806 -1.419 0.732) 9.935 3.855 ( -10.979 -1.967 -1.538) 11.260 4.263 ( 7.042 2.449 9.603) 12.157 4.452 ( 5.847 3.919 -8.918) 11.361 ======================= Grid point 306 (91/129) ======================= q-point: ( 0.33 0.00 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 4.65e-08 4.65e-08 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 6.890 2.583 6.566) 9.862 1.131 ( 2.750 2.021 -6.742) 7.556 1.367 ( 12.495 -0.651 -1.445) 12.596 1.399 ( 4.882 -0.787 -3.538) 6.081 1.694 ( 0.904 0.547 4.846) 4.960 1.808 ( 4.683 0.461 -5.911) 7.555 1.860 ( 1.788 1.168 8.178) 8.452 2.023 ( 0.990 1.424 -3.388) 3.806 2.072 ( -2.038 -0.127 -2.110) 2.936 2.103 ( 2.372 0.286 -0.254) 2.403 2.384 ( 2.256 -0.548 4.333) 4.916 2.436 ( 2.069 -1.346 -0.509) 2.520 2.660 ( 1.162 -1.015 2.112) 2.616 2.691 ( -1.848 -0.857 -1.500) 2.530 2.777 ( 2.970 -0.503 3.618) 4.708 2.842 ( 2.612 -0.118 -3.238) 4.162 2.878 ( -1.066 -0.335 4.516) 4.652 3.020 ( -2.212 0.256 -9.148) 9.415 3.498 ( -4.788 0.223 3.745) 6.083 3.517 ( -7.223 -0.354 0.866) 7.284 3.651 ( -8.995 -0.960 -0.104) 9.046 3.676 ( -8.317 -0.991 -1.169) 8.457 4.388 ( 7.027 2.334 7.030) 10.210 4.527 ( 4.039 3.150 -6.429) 8.220 ======================= Grid point 307 (92/129) ======================= q-point: ( 0.42 0.00 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 4.063 2.511 2.438) 5.363 1.146 ( 0.245 1.628 -4.533) 4.822 1.508 ( 5.915 -0.790 3.349) 6.843 1.599 ( 10.934 -0.461 -5.289) 12.155 1.709 ( 0.414 1.038 7.881) 7.960 1.865 ( 0.507 -0.288 6.694) 6.720 1.876 ( 1.438 1.127 -7.195) 7.423 2.002 ( -4.434 0.278 3.995) 5.975 2.033 ( 0.565 -0.326 -8.095) 8.121 2.124 ( -0.030 0.819 -5.367) 5.429 2.426 ( 2.101 -0.118 3.649) 4.212 2.479 ( 1.368 -0.828 -1.129) 1.958 2.622 ( -3.726 -0.286 1.062) 3.885 2.651 ( -2.535 -0.995 -0.862) 2.856 2.838 ( 2.438 -0.740 3.969) 4.716 2.887 ( 1.565 -0.206 3.896) 4.203 2.910 ( 3.121 -0.954 -2.007) 3.831 3.007 ( -0.023 0.151 -6.439) 6.441 3.390 ( -4.223 -0.300 3.848) 5.721 3.433 ( -2.517 0.253 3.580) 4.384 3.510 ( -5.824 -0.431 -1.662) 6.072 3.551 ( -5.250 0.187 -2.044) 5.637 4.491 ( 4.773 1.370 3.644) 6.160 4.563 ( 1.191 1.790 -3.306) 3.944 ======================= Grid point 308 (93/129) ======================= q-point: (-0.50 0.00 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 4.65e-08 4.65e-08 Number of triplets: 186 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 0.000 -0.000 -0.447) 0.447 1.135 ( 0.000 -0.000 -2.455) 2.455 1.599 ( 0.000 -0.000 7.698) 7.698 1.659 ( 0.000 -0.000 6.113) 6.113 1.790 ( 0.000 -0.000 -7.907) 7.907 1.831 ( -0.000 0.000 -7.283) 7.283 1.892 ( -0.000 -0.000 6.188) 6.188 1.923 ( 0.000 -0.000 6.800) 6.800 2.064 ( 0.000 -0.000 -7.645) 7.645 2.104 ( -0.000 0.000 -8.391) 8.391 2.462 ( 0.000 -0.000 2.495) 2.495 2.481 ( 0.000 -0.000 1.056) 1.056 2.596 ( 0.000 -0.000 -0.152) 0.152 2.612 ( -0.000 -0.000 -1.365) 1.365 2.863 ( 0.000 -0.000 4.629) 4.629 2.907 ( 0.000 -0.000 4.577) 4.577 2.958 ( 0.000 -0.000 -4.203) 4.203 2.995 ( -0.000 -0.000 -3.723) 3.723 3.375 ( 0.000 -0.000 5.397) 5.397 3.386 ( 0.000 -0.000 5.505) 5.505 3.469 ( 0.000 -0.000 -3.516) 3.516 3.482 ( -0.000 0.000 -3.564) 3.564 4.549 ( -0.000 -0.000 0.290) 0.290 4.553 ( 0.000 -0.000 -0.064) 0.064 ======================= Grid point 316 (94/129) ======================= q-point: ( 0.08 0.08 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 9.578 0.000 11.024) 14.604 0.894 ( 9.753 0.000 -1.287) 9.838 0.962 ( 6.263 0.000 1.207) 6.378 1.231 ( 4.185 0.000 -14.919) 15.495 1.546 ( 13.476 0.000 16.539) 21.334 1.700 ( 0.906 0.000 3.585) 3.697 1.779 ( -3.891 -0.000 -3.144) 5.002 1.857 ( 7.300 0.000 -13.295) 15.168 2.046 ( -0.779 -0.000 6.073) 6.123 2.133 ( -1.821 -0.000 -2.519) 3.109 2.301 ( 1.621 0.000 6.329) 6.534 2.405 ( -0.748 -0.000 -3.330) 3.413 2.479 ( 5.487 0.000 3.416) 6.464 2.548 ( 5.927 0.000 -3.374) 6.819 2.706 ( 0.890 0.000 5.292) 5.366 2.806 ( 0.580 0.000 -4.398) 4.436 3.051 ( -5.634 -0.000 4.283) 7.077 3.189 ( -4.699 -0.000 -8.607) 9.807 3.638 ( -0.027 -0.000 2.557) 2.557 3.661 ( 2.679 0.000 -0.329) 2.699 3.987 ( -8.178 -0.000 1.865) 8.388 4.039 ( -9.733 -0.000 -2.992) 10.182 4.192 ( 1.884 0.000 9.589) 9.772 4.386 ( 4.839 0.000 -9.980) 11.092 ======================= Grid point 317 (95/129) ======================= q-point: ( 0.17 0.08 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 9.583 0.405 9.203) 13.292 1.068 ( 6.177 0.360 -9.993) 11.754 1.119 ( 11.783 -0.401 5.692) 13.092 1.307 ( 3.908 -0.284 -10.294) 11.015 1.711 ( -1.613 0.320 1.467) 2.204 1.736 ( 3.046 0.172 -2.035) 3.667 1.780 ( 8.809 0.294 10.321) 13.573 1.987 ( 5.412 0.522 -8.123) 9.775 2.055 ( 1.821 0.025 4.408) 4.770 2.102 ( -1.460 0.084 -1.808) 2.325 2.332 ( 1.913 -0.221 4.998) 5.356 2.394 ( 0.075 -0.376 -1.017) 1.087 2.586 ( 4.980 -0.282 3.461) 6.071 2.652 ( 4.317 -0.151 -3.063) 5.295 2.728 ( 1.621 -0.046 4.453) 4.739 2.815 ( 0.571 0.135 -4.268) 4.308 2.945 ( -5.284 -0.046 4.421) 6.889 3.096 ( -4.808 0.054 -9.860) 10.970 3.588 ( -4.229 -0.012 4.401) 6.103 3.635 ( -4.694 -0.086 -0.925) 4.785 3.816 ( -9.604 -0.494 0.436) 9.627 3.839 ( -10.711 -0.709 -1.370) 10.822 4.283 ( 6.952 0.889 10.151) 12.336 4.484 ( 5.294 1.442 -9.589) 11.048 ======================= Grid point 318 (96/129) ======================= q-point: ( 0.25 0.08 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 7.183 1.509 6.250) 9.640 1.150 ( 2.901 1.165 -6.466) 7.182 1.360 ( 12.722 -0.378 -1.546) 12.821 1.391 ( 4.944 -0.440 -3.465) 6.054 1.699 ( 0.875 0.296 4.675) 4.765 1.812 ( 4.775 0.240 -6.317) 7.923 1.872 ( 1.239 0.732 8.484) 8.605 2.037 ( 0.515 0.856 -2.772) 2.947 2.070 ( -2.141 -0.068 -2.587) 3.359 2.105 ( 2.678 0.103 -0.251) 2.692 2.378 ( 2.465 -0.350 4.080) 4.780 2.423 ( 2.327 -0.829 -0.096) 2.473 2.650 ( 1.140 -0.550 2.179) 2.520 2.683 ( -1.842 -0.493 -1.537) 2.449 2.772 ( 2.850 -0.325 3.683) 4.668 2.840 ( 2.390 -0.167 -3.564) 4.295 2.875 ( -1.344 -0.131 4.874) 5.058 3.023 ( -2.255 0.172 -9.359) 9.629 3.501 ( -4.728 0.257 3.687) 6.001 3.512 ( -7.313 -0.351 1.332) 7.442 3.642 ( -8.591 -0.497 -0.379) 8.613 3.666 ( -7.490 -0.564 -1.179) 7.603 4.410 ( 6.559 1.338 7.445) 10.012 4.557 ( 3.228 1.817 -6.784) 7.729 ======================= Grid point 319 (97/129) ======================= q-point: ( 0.33 0.08 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 3.263 1.801 1.907) 4.187 1.163 ( -0.643 1.161 -4.178) 4.384 1.501 ( 6.041 -0.489 3.539) 7.019 1.594 ( 11.055 -0.301 -5.362) 12.290 1.720 ( 0.578 0.697 7.957) 8.008 1.862 ( -0.524 -0.269 6.788) 6.813 1.888 ( 2.014 0.807 -7.688) 7.988 2.003 ( -4.749 0.010 2.171) 5.222 2.031 ( 0.143 -0.017 -5.921) 5.923 2.133 ( 0.105 0.611 -5.464) 5.499 2.424 ( 2.355 -0.109 3.369) 4.112 2.470 ( 1.648 -0.624 -0.757) 1.918 2.619 ( -3.298 -0.169 0.791) 3.396 2.640 ( -2.334 -0.866 -0.422) 2.525 2.831 ( 2.691 -0.454 3.901) 4.761 2.885 ( 1.431 -0.184 4.636) 4.856 2.900 ( 3.249 -0.669 -2.505) 4.156 3.009 ( 0.022 0.145 -6.720) 6.721 3.387 ( -4.172 -0.228 3.949) 5.749 3.436 ( -2.491 0.164 3.381) 4.203 3.505 ( -5.685 -0.309 -1.389) 5.861 3.553 ( -4.878 0.132 -2.145) 5.331 4.505 ( 4.010 1.007 3.901) 5.685 4.582 ( 0.276 1.315 -3.475) 3.726 ======================= Grid point 320 (98/129) ======================= q-point: ( 0.42 0.08 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -2.451 -0.080 -0.441) 2.492 1.134 ( -0.527 -0.086 -2.450) 2.507 1.600 ( 1.940 0.261 7.666) 7.912 1.658 ( -2.036 -0.221 6.179) 6.510 1.790 ( 2.394 0.062 -7.910) 8.265 1.830 ( -3.760 -0.184 -7.406) 8.308 1.891 ( 2.423 -0.137 6.391) 6.836 1.924 ( -1.704 0.210 6.713) 6.929 2.064 ( 1.527 -0.044 -7.646) 7.797 2.105 ( -1.679 0.146 -8.422) 8.589 2.463 ( -0.661 0.075 2.451) 2.540 2.481 ( 1.329 -0.063 1.082) 1.715 2.595 ( -0.855 -0.203 -0.061) 0.881 2.612 ( 1.545 0.071 -1.444) 2.116 2.866 ( 0.761 0.395 4.572) 4.652 2.905 ( 0.118 -0.284 4.625) 4.635 2.959 ( 1.596 0.079 -4.100) 4.401 2.994 ( -0.913 -0.056 -3.806) 3.914 3.374 ( 1.462 -0.097 5.358) 5.554 3.387 ( -1.546 0.078 5.538) 5.750 3.467 ( 1.356 -0.229 -3.457) 3.720 3.483 ( -1.393 0.197 -3.622) 3.886 4.549 ( 0.398 -0.056 0.339) 0.526 4.553 ( -2.358 0.085 -0.114) 2.362 ======================= Grid point 321 (99/129) ======================= q-point: (-0.50 0.08 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -5.001 -2.581 3.063) 6.407 1.126 ( -1.172 -1.670 -4.949) 5.353 1.519 ( -5.867 0.971 3.069) 6.692 1.605 ( -10.759 0.518 -5.101) 11.918 1.696 ( -0.300 -1.166 7.774) 7.867 1.861 ( -1.317 -1.178 -6.308) 6.551 1.870 ( -1.170 0.209 6.276) 6.388 1.997 ( 3.951 -0.416 4.365) 5.902 2.038 ( -0.882 0.513 -8.918) 8.976 2.114 ( 0.210 -0.820 -5.241) 5.309 2.427 ( -1.877 0.108 3.970) 4.393 2.489 ( -1.042 0.783 -1.555) 2.029 2.625 ( 4.232 0.293 1.255) 4.424 2.662 ( 2.787 0.834 -1.259) 3.170 2.848 ( -2.367 0.893 3.943) 4.684 2.889 ( -1.528 0.178 3.512) 3.834 2.922 ( -3.081 0.964 -1.777) 3.685 3.005 ( 0.177 -0.091 -6.101) 6.105 3.394 ( 4.279 0.284 3.716) 5.674 3.430 ( 2.543 -0.291 3.773) 4.559 3.515 ( 6.002 0.440 -1.940) 6.323 3.548 ( 5.720 -0.191 -1.919) 6.037 4.474 ( -5.669 -1.364 3.345) 6.722 4.542 ( -2.255 -1.783 -3.114) 4.238 ======================= Grid point 322 (100/129) ======================= q-point: (-0.42 0.08 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -6.397 -2.956 7.005) 9.937 1.104 ( -2.578 -2.343 -7.051) 7.865 1.375 ( -12.231 0.753 -1.329) 12.326 1.409 ( -4.812 0.972 -3.680) 6.135 1.686 ( -0.866 -0.699 5.083) 5.204 1.802 ( -4.512 -0.573 -5.351) 7.023 1.845 ( -2.479 -1.278 7.765) 8.250 2.005 ( -1.588 -1.546 -3.643) 4.264 2.073 ( 1.905 0.122 -2.125) 2.856 2.099 ( -2.095 -0.438 -0.220) 2.152 2.390 ( -1.984 0.546 4.672) 5.105 2.453 ( -1.755 1.446 -1.053) 2.506 2.674 ( -1.135 1.294 2.030) 2.662 2.703 ( 1.997 1.015 -1.392) 2.637 2.783 ( -3.250 0.428 3.446) 4.756 2.843 ( -2.891 -0.052 -2.715) 3.966 2.883 ( 0.533 0.472 3.971) 4.035 3.017 ( 2.119 -0.224 -8.831) 9.084 3.496 ( 4.751 -0.166 3.823) 6.100 3.520 ( 7.243 0.271 0.345) 7.257 3.664 ( 9.638 1.229 0.135) 9.716 3.689 ( 9.453 1.208 -1.123) 9.596 4.357 ( -7.692 -2.725 6.459) 10.407 4.486 ( -5.156 -3.654 -5.964) 8.690 ======================= Grid point 323 (101/129) ======================= q-point: (-0.33 0.08 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -7.643 -1.167 9.480) 12.233 1.045 ( -5.115 -1.377 -10.031) 11.344 1.143 ( -11.069 1.369 5.757) 12.551 1.325 ( -3.627 1.126 -10.083) 10.774 1.691 ( 0.223 -1.141 2.840) 3.068 1.726 ( -3.118 -0.576 -1.190) 3.386 1.762 ( -6.993 -1.107 7.886) 10.598 1.956 ( -4.952 -1.865 -7.873) 9.486 2.053 ( -2.236 -0.203 4.130) 4.701 2.097 ( 0.883 -0.278 -1.744) 1.974 2.345 ( -2.248 0.683 5.442) 5.928 2.417 ( -0.842 1.336 -1.428) 2.129 2.602 ( -5.021 0.967 3.204) 6.034 2.662 ( -4.575 0.612 -2.554) 5.275 2.729 ( -2.474 -0.091 3.765) 4.506 2.805 ( -1.347 -0.626 -3.881) 4.156 2.948 ( 5.482 0.150 4.090) 6.841 3.093 ( 5.041 -0.182 -9.620) 10.862 3.590 ( 4.671 0.107 4.421) 6.433 3.641 ( 4.914 0.314 -1.192) 5.066 3.848 ( 10.152 2.116 1.209) 10.441 3.884 ( 11.505 2.829 -1.806) 11.985 4.227 ( -7.203 -3.425 8.652) 11.767 4.396 ( -6.745 -5.359 -7.826) 11.639 ======================= Grid point 324 (102/129) ======================= q-point: (-0.25 0.08 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -7.987 1.147 10.448) 13.201 0.906 ( -8.894 0.700 -6.115) 10.816 0.974 ( -6.106 1.137 6.323) 8.864 1.247 ( -4.058 1.269 -14.455) 15.068 1.545 ( -12.346 -0.161 15.882) 20.117 1.694 ( -0.879 -0.498 3.334) 3.483 1.764 ( 3.646 -1.073 -2.738) 4.685 1.846 ( -6.681 -0.926 -12.848) 14.510 2.036 ( 0.276 -0.714 5.685) 5.736 2.121 ( 1.364 -0.915 -2.759) 3.211 2.302 ( -2.121 0.050 6.629) 6.960 2.406 ( -0.143 0.193 -3.004) 3.013 2.492 ( -5.488 0.712 2.784) 6.195 2.552 ( -6.169 0.258 -3.091) 6.905 2.695 ( -1.386 -0.822 5.000) 5.253 2.791 ( -0.819 -1.113 -4.198) 4.420 3.056 ( 5.814 0.396 4.043) 7.092 3.190 ( 4.878 0.088 -8.449) 9.757 3.644 ( 0.074 0.509 2.641) 2.691 3.669 ( -2.534 0.546 -0.318) 2.612 4.002 ( 6.559 0.878 2.284) 7.000 4.052 ( 6.187 0.684 -2.587) 6.741 4.169 ( 0.601 -1.410 7.948) 8.095 4.326 ( -2.148 -3.938 -7.775) 8.977 ======================= Grid point 325 (103/129) ======================= q-point: (-0.17 0.08 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -5.864 2.518 11.913) 13.515 0.768 ( -4.015 1.270 0.412) 4.232 0.856 ( -5.820 1.115 2.078) 6.280 1.155 ( -4.352 1.094 -16.032) 16.649 1.323 ( -9.204 1.033 21.908) 23.785 1.687 ( -0.736 0.107 2.557) 2.662 1.753 ( -2.410 -0.319 -12.469) 12.704 1.838 ( 2.926 -0.989 -3.529) 4.690 2.069 ( 2.331 -1.237 4.231) 4.987 2.159 ( 1.756 -1.281 -3.106) 3.791 2.256 ( -2.687 -0.256 7.067) 7.565 2.385 ( -2.401 -0.476 -2.096) 3.222 2.403 ( -3.768 0.179 -0.450) 3.799 2.459 ( -2.387 -0.444 -2.595) 3.554 2.683 ( -0.546 -1.070 5.454) 5.584 2.785 ( -0.493 -0.973 -4.142) 4.283 3.165 ( 6.156 0.446 4.097) 7.409 3.276 ( 4.349 0.230 -6.378) 7.723 3.548 ( -7.886 0.234 0.537) 7.907 3.560 ( -8.809 0.373 -0.555) 8.834 4.098 ( 3.605 -1.380 2.154) 4.420 4.124 ( 1.343 -5.431 0.138) 5.596 4.227 ( 3.641 1.737 6.181) 7.381 4.360 ( 3.489 2.682 -7.353) 8.569 ======================= Grid point 326 (104/129) ======================= q-point: (-0.08 0.08 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( -0.000 2.194 13.820) 13.993 0.754 ( -0.000 1.476 17.653) 17.715 0.756 ( -0.000 0.319 -14.760) 14.764 1.101 ( -0.000 0.814 -16.525) 16.545 1.224 ( -0.000 1.075 25.333) 25.356 1.671 ( -0.000 0.398 -7.943) 7.953 1.742 ( 0.000 -0.028 -2.635) 2.635 1.873 ( 0.000 -0.625 -3.090) 3.153 2.108 ( 0.000 -1.210 2.210) 2.520 2.190 ( 0.000 -1.286 -3.802) 4.013 2.222 ( -0.000 0.005 7.592) 7.592 2.351 ( 0.000 -0.043 -5.238) 5.238 2.368 ( 0.000 -0.701 3.813) 3.877 2.447 ( 0.000 -0.731 -3.733) 3.804 2.685 ( 0.000 -0.895 5.318) 5.393 2.785 ( 0.000 -0.589 -4.017) 4.060 3.267 ( -0.000 0.060 2.865) 2.866 3.341 ( -0.000 0.119 -4.265) 4.267 3.408 ( -0.000 0.378 1.406) 1.456 3.437 ( -0.000 0.402 -1.335) 1.395 4.144 ( 0.000 -1.588 2.549) 3.003 4.178 ( 0.000 -6.389 0.396) 6.401 4.253 ( -0.000 1.419 5.350) 5.536 4.374 ( -0.000 5.079 -6.810) 8.496 ======================= Grid point 329 (105/129) ======================= q-point: ( 0.17 0.17 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 4.65e-08 4.65e-08 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 7.276 0.000 6.135) 9.517 1.157 ( 2.963 0.000 -6.351) 7.008 1.358 ( 12.812 0.000 -1.590) 12.911 1.389 ( 4.968 0.000 -3.445) 6.046 1.701 ( 0.853 0.000 4.611) 4.689 1.814 ( 4.801 0.000 -6.451) 8.041 1.876 ( 1.024 0.000 8.582) 8.643 2.042 ( 0.321 0.000 -2.278) 2.301 2.070 ( -2.183 -0.000 -3.055) 3.754 2.106 ( 2.830 0.000 -0.234) 2.840 2.376 ( 2.542 0.000 3.984) 4.726 2.418 ( 2.433 0.000 0.062) 2.434 2.647 ( 1.126 0.000 2.206) 2.477 2.680 ( -1.854 -0.000 -1.540) 2.410 2.770 ( 2.819 0.000 3.690) 4.643 2.839 ( 2.285 0.000 -3.634) 4.292 2.875 ( -1.407 -0.000 4.959) 5.155 3.024 ( -2.267 -0.000 -9.433) 9.701 3.503 ( -4.297 -0.000 3.849) 5.769 3.510 ( -7.757 -0.000 1.339) 7.872 3.639 ( -8.469 -0.000 -0.509) 8.484 3.663 ( -7.177 -0.000 -1.171) 7.272 4.418 ( 6.391 0.000 7.597) 9.927 4.568 ( 2.932 0.000 -6.917) 7.512 ======================= Grid point 330 (106/129) ======================= q-point: ( 0.25 0.17 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 2.815 0.653 1.600) 3.303 1.172 ( -1.204 0.417 -3.973) 4.172 1.497 ( 6.143 -0.162 3.635) 7.139 1.592 ( 11.123 -0.103 -5.380) 12.356 1.725 ( 0.703 0.243 7.995) 8.030 1.859 ( -1.102 -0.105 6.707) 6.798 1.895 ( 2.342 0.286 -7.831) 8.178 2.003 ( -4.788 -0.046 0.481) 4.812 2.031 ( -0.280 0.049 -4.044) 4.054 2.138 ( 0.181 0.228 -5.525) 5.533 2.423 ( 2.537 -0.049 3.214) 4.095 2.465 ( 1.805 -0.229 -0.551) 1.901 2.618 ( -3.075 -0.026 0.532) 3.121 2.632 ( -2.210 -0.373 -0.060) 2.242 2.828 ( 2.901 -0.148 3.818) 4.797 2.883 ( 1.345 -0.087 5.303) 5.472 2.895 ( 3.307 -0.225 -2.982) 4.459 3.010 ( 0.019 0.060 -6.875) 6.875 3.385 ( -4.139 -0.085 4.002) 5.758 3.437 ( -2.478 0.056 3.248) 4.086 3.503 ( -5.610 -0.111 -1.214) 5.741 3.554 ( -4.677 0.047 -2.200) 5.169 4.513 ( 3.574 0.369 4.050) 5.414 4.593 ( -0.249 0.482 -3.574) 3.615 ======================= Grid point 331 (107/129) ======================= q-point: ( 0.33 0.17 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 4.65e-08 4.65e-08 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -4.271 -0.080 -0.430) 4.293 1.133 ( -0.882 -0.085 -2.440) 2.596 1.604 ( 3.811 0.294 7.597) 8.504 1.655 ( -4.003 -0.255 6.313) 7.479 1.791 ( 4.791 0.080 -7.905) 9.244 1.827 ( -7.192 -0.203 -7.634) 10.490 1.890 ( 3.987 -0.108 6.710) 7.805 1.926 ( -2.678 0.184 6.600) 7.124 2.064 ( 2.476 -0.038 -7.649) 8.040 2.107 ( -2.753 0.140 -8.482) 8.918 2.464 ( -1.338 0.082 2.357) 2.711 2.480 ( 2.496 -0.070 1.138) 2.744 2.592 ( -1.115 -0.182 0.093) 1.133 2.613 ( 2.312 0.050 -1.574) 2.797 2.872 ( 1.501 0.508 4.411) 4.687 2.901 ( 0.024 -0.398 4.767) 4.784 2.960 ( 2.895 0.082 -3.879) 4.841 2.994 ( -1.710 -0.060 -3.987) 4.339 3.373 ( 2.154 -0.085 5.293) 5.715 3.388 ( -2.301 0.066 5.590) 6.046 3.465 ( 1.789 -0.180 -3.378) 3.826 3.486 ( -1.854 0.148 -3.699) 4.140 4.548 ( 0.094 -0.039 0.415) 0.427 4.554 ( -3.488 0.067 -0.190) 3.494 ======================= Grid point 332 (108/129) ======================= q-point: (-0.58 0.17 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( -5.815 -1.939 3.621) 7.120 1.108 ( -1.914 -1.248 -5.321) 5.791 1.530 ( -5.960 0.877 2.722) 6.610 1.610 ( -10.483 0.402 -4.746) 11.514 1.683 ( -0.305 -0.964 7.621) 7.688 1.848 ( -0.821 -0.976 -6.927) 7.044 1.872 ( -2.128 0.172 7.295) 7.601 1.993 ( 3.629 -0.330 4.099) 5.484 2.044 ( -1.274 0.448 -9.119) 9.219 2.105 ( 0.434 -0.622 -5.077) 5.133 2.428 ( -1.726 0.080 4.237) 4.576 2.497 ( -0.762 0.542 -1.906) 2.123 2.628 ( 4.670 0.208 1.342) 4.863 2.670 ( 3.023 0.520 -1.551) 3.437 2.858 ( -2.609 0.773 3.831) 4.699 2.891 ( -1.209 0.095 3.420) 3.628 2.932 ( -3.180 0.705 -1.696) 3.672 3.005 ( 0.433 -0.023 -5.800) 5.816 3.397 ( 4.339 0.199 3.578) 5.627 3.427 ( 2.541 -0.243 3.922) 4.679 3.520 ( 6.179 0.327 -2.154) 6.552 3.546 ( 6.166 -0.139 -1.803) 6.425 4.460 ( -6.457 -0.994 3.084) 7.225 4.523 ( -3.185 -1.302 -2.949) 4.531 ======================= Grid point 333 (109/129) ======================= q-point: (-0.50 0.17 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 4.65e-08 4.65e-08 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -5.799 -2.552 7.450) 9.780 1.078 ( -2.441 -2.043 -7.307) 7.970 1.384 ( -12.012 0.662 -1.213) 12.091 1.421 ( -4.762 0.922 -3.883) 6.213 1.678 ( -0.732 -0.682 5.336) 5.429 1.795 ( -4.284 -0.476 -5.067) 6.652 1.831 ( -3.146 -1.146 7.644) 8.345 1.988 ( -2.175 -1.266 -3.731) 4.501 2.074 ( 1.769 0.088 -2.364) 2.954 2.093 ( -1.907 -0.444 -0.169) 1.965 2.396 ( -1.744 0.406 5.010) 5.320 2.469 ( -1.460 1.182 -1.600) 2.467 2.689 ( -1.005 1.262 1.953) 2.534 2.714 ( 2.437 0.934 -1.248) 2.893 2.787 ( -3.763 0.161 3.228) 4.960 2.842 ( -3.344 -0.137 -2.376) 4.105 2.888 ( -0.028 0.409 3.626) 3.650 3.015 ( 1.978 -0.130 -8.481) 8.710 3.494 ( 4.747 -0.113 3.864) 6.122 3.523 ( 7.274 0.170 -0.031) 7.276 3.678 ( 10.325 1.141 0.284) 10.392 3.703 ( 10.671 1.141 -1.084) 10.786 4.327 ( -8.394 -2.391 5.880) 10.524 4.445 ( -6.306 -3.192 -5.517) 8.967 ======================= Grid point 334 (110/129) ======================= q-point: (-0.42 0.17 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -6.042 -0.903 9.411) 11.220 1.028 ( -4.281 -1.415 -9.782) 10.771 1.159 ( -10.583 1.303 5.763) 12.121 1.339 ( -3.412 1.190 -10.003) 10.636 1.678 ( -0.660 -1.085 3.809) 4.015 1.719 ( -3.162 -0.492 -0.630) 3.262 1.748 ( -5.931 -1.227 6.322) 8.755 1.933 ( -4.787 -1.856 -7.647) 9.211 2.050 ( -2.345 -0.280 3.931) 4.586 2.094 ( 0.536 -0.257 -1.878) 1.970 2.352 ( -2.435 0.602 5.757) 6.280 2.433 ( -1.268 1.349 -1.817) 2.594 2.614 ( -5.355 0.964 3.163) 6.294 2.670 ( -4.830 0.782 -2.081) 5.317 2.726 ( -3.098 -0.414 3.263) 4.518 2.797 ( -1.779 -0.759 -3.666) 4.144 2.949 ( 5.610 0.126 3.857) 6.809 3.091 ( 5.181 -0.171 -9.465) 10.792 3.591 ( 4.960 0.137 4.446) 6.663 3.644 ( 5.108 0.311 -1.325) 5.286 3.876 ( 10.683 2.420 1.747) 11.092 3.920 ( 12.245 3.127 -2.083) 12.809 4.185 ( -7.457 -3.597 7.505) 11.175 4.330 ( -7.808 -5.525 -6.655) 11.652 ======================= Grid point 335 (111/129) ======================= q-point: (-0.33 0.17 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 4.65e-08 4.65e-08 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -6.307 1.783 9.545) 11.579 0.913 ( -7.800 0.477 -8.844) 11.801 0.991 ( -6.032 1.701 9.544) 11.418 1.264 ( -3.921 1.541 -14.046) 14.664 1.541 ( -11.311 -0.498 15.316) 19.046 1.687 ( -0.847 -0.530 3.071) 3.230 1.751 ( 3.356 -1.119 -2.309) 4.224 1.833 ( -6.126 -1.230 -12.388) 13.875 2.027 ( -0.099 -0.684 5.262) 5.308 2.109 ( 0.880 -1.000 -2.901) 3.192 2.303 ( -2.515 0.099 6.859) 7.307 2.409 ( -0.813 0.389 -2.972) 3.106 2.498 ( -5.892 0.303 2.536) 6.422 2.555 ( -6.454 0.283 -2.997) 7.122 2.684 ( -1.776 -1.072 4.864) 5.288 2.777 ( -1.039 -1.277 -4.003) 4.329 3.061 ( 5.972 0.415 3.801) 7.091 3.191 ( 5.031 0.077 -8.312) 9.716 3.651 ( 0.194 0.637 2.671) 2.753 3.676 ( -2.559 0.533 -0.245) 2.625 4.009 ( 3.840 0.231 2.668) 4.681 4.055 ( 0.797 -0.447 -1.884) 2.094 4.156 ( 4.203 -0.669 6.450) 7.728 4.285 ( 2.898 -2.690 -6.374) 7.501 ======================= Grid point 336 (112/129) ======================= q-point: (-0.25 0.17 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( -4.810 3.932 9.978) 11.754 0.785 ( -3.834 1.582 -2.707) 4.953 0.874 ( -5.541 1.937 5.665) 8.158 1.171 ( -4.318 1.549 -15.440) 16.107 1.336 ( -8.608 1.089 21.019) 22.739 1.688 ( -0.099 0.059 3.757) 3.758 1.747 ( -2.385 -0.623 -13.270) 13.497 1.824 ( 2.892 -1.411 -2.835) 4.288 2.054 ( 2.003 -1.277 3.589) 4.304 2.140 ( 1.365 -1.764 -3.618) 4.250 2.254 ( -2.626 -0.205 7.439) 7.892 2.379 ( -2.596 -0.478 -0.933) 2.799 2.403 ( -4.262 -0.230 -1.723) 4.603 2.452 ( -3.182 -0.683 -2.534) 4.125 2.668 ( -0.707 -1.376 5.599) 5.808 2.771 ( -0.458 -1.381 -4.070) 4.323 3.171 ( 6.080 0.525 3.892) 7.238 3.279 ( 4.376 0.245 -6.284) 7.662 3.551 ( -7.791 0.335 0.565) 7.819 3.564 ( -9.069 0.338 -0.633) 9.098 4.056 ( -0.318 -5.656 3.709) 6.771 4.080 ( 2.948 -1.752 0.896) 3.544 4.254 ( 4.871 2.774 6.285) 8.422 4.394 ( 5.873 2.937 -7.696) 10.116 ======================= Grid point 337 (113/129) ======================= q-point: (-0.17 0.17 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 4.65e-08 4.65e-08 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -0.000 4.216 11.583) 12.327 0.763 ( -0.000 0.860 -13.718) 13.745 0.778 ( -0.000 2.517 16.904) 17.091 1.114 ( -0.000 1.414 -16.154) 16.215 1.241 ( -0.000 1.642 24.561) 24.616 1.677 ( -0.000 0.587 -7.661) 7.684 1.740 ( 0.000 -0.313 -2.558) 2.577 1.862 ( 0.000 -1.250 -2.177) 2.510 2.091 ( 0.000 -1.614 1.642) 2.303 2.170 ( 0.000 -2.110 -4.093) 4.605 2.222 ( -0.000 0.011 7.583) 7.583 2.350 ( 0.000 -0.151 -4.732) 4.734 2.356 ( 0.000 -1.154 3.329) 3.523 2.435 ( 0.000 -1.260 -3.728) 3.935 2.671 ( 0.000 -1.399 5.675) 5.845 2.774 ( 0.000 -1.158 -4.042) 4.205 3.267 ( -0.000 0.017 2.913) 2.913 3.342 ( -0.000 0.095 -4.314) 4.315 3.414 ( -0.000 0.646 1.432) 1.571 3.443 ( -0.000 0.684 -1.346) 1.509 4.095 ( 0.000 -6.777 4.541) 8.158 4.123 ( 0.000 -1.971 0.939) 2.183 4.284 ( -0.000 3.259 6.443) 7.220 4.431 ( -0.000 4.452 -8.399) 9.506 ======================= Grid point 342 (114/129) ======================= q-point: ( 0.25 0.25 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( -4.946 -0.000 -0.424) 4.964 1.132 ( -1.003 -0.000 -2.436) 2.634 1.606 ( 4.754 0.000 7.559) 8.930 1.653 ( -4.991 -0.000 6.380) 8.100 1.791 ( 5.995 0.000 -7.896) 9.914 1.826 ( -8.781 -0.000 -7.740) 11.706 1.889 ( 4.516 0.000 6.837) 8.194 1.928 ( -2.974 -0.000 6.563) 7.206 2.063 ( 2.772 0.000 -7.652) 8.139 2.108 ( -3.100 -0.000 -8.510) 9.057 2.464 ( -1.689 -0.000 2.306) 2.859 2.479 ( 3.027 0.000 1.170) 3.245 2.591 ( -1.137 -0.000 0.161) 1.148 2.613 ( 2.520 0.000 -1.629) 3.001 2.875 ( 1.978 0.000 4.264) 4.700 2.898 ( -0.216 -0.000 4.905) 4.910 2.960 ( 3.427 0.000 -3.760) 5.087 2.993 ( -2.058 -0.000 -4.086) 4.575 3.372 ( 2.327 0.000 5.266) 5.757 3.388 ( -2.499 -0.000 5.612) 6.143 3.464 ( 1.873 0.000 -3.347) 3.836 3.487 ( -1.950 -0.000 -3.728) 4.207 4.548 ( -0.086 -0.000 0.446) 0.454 4.555 ( -3.833 -0.000 -0.222) 3.839 ======================= Grid point 343 (115/129) ======================= q-point: (-0.67 0.25 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -6.286 -0.721 3.954) 7.461 1.098 ( -2.323 -0.462 -5.543) 6.028 1.538 ( -6.123 0.374 2.427) 6.597 1.613 ( -10.146 0.142 -4.330) 11.032 1.675 ( -0.430 -0.382 7.433) 7.455 1.839 ( -0.575 -0.374 -6.906) 6.940 1.874 ( -2.626 0.057 7.496) 7.943 1.990 ( 3.488 -0.122 3.871) 5.212 2.048 ( -1.600 0.181 -9.226) 9.366 2.100 ( 0.632 -0.239 -4.922) 4.968 2.429 ( -1.654 0.030 4.386) 4.688 2.501 ( -0.601 0.191 -2.097) 2.190 2.630 ( 4.920 0.074 1.359) 5.105 2.674 ( 3.165 0.172 -1.707) 3.600 2.865 ( -3.011 0.319 3.715) 4.793 2.892 ( -0.770 0.016 3.455) 3.540 2.938 ( -3.307 0.257 -1.667) 3.713 3.005 ( 0.648 0.002 -5.625) 5.662 3.398 ( 4.391 0.071 3.482) 5.604 3.425 ( 2.516 -0.097 4.009) 4.734 3.522 ( 6.293 0.121 -2.270) 6.691 3.545 ( 6.439 -0.050 -1.734) 6.668 4.452 ( -6.918 -0.363 2.932) 7.523 4.512 ( -3.726 -0.476 -2.854) 4.717 ======================= Grid point 344 (116/129) ======================= q-point: (-0.58 0.25 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -5.291 -1.474 7.779) 9.522 1.058 ( -2.361 -1.187 -7.470) 7.924 1.390 ( -11.878 0.391 -1.118) 11.937 1.430 ( -4.746 0.576 -4.082) 6.287 1.671 ( -0.567 -0.437 5.546) 5.592 1.791 ( -4.024 -0.221 -5.499) 6.818 1.819 ( -3.695 -0.737 8.209) 9.032 1.976 ( -2.611 -0.703 -3.782) 4.649 2.075 ( 1.665 0.048 -2.587) 3.077 2.089 ( -1.803 -0.279 -0.121) 1.828 2.400 ( -1.593 0.209 5.257) 5.497 2.480 ( -1.244 0.658 -2.012) 2.455 2.702 ( -0.824 0.809 1.909) 2.231 2.724 ( 3.155 0.591 -1.177) 3.419 2.787 ( -4.464 -0.043 3.108) 5.439 2.840 ( -3.866 -0.105 -2.290) 4.494 2.892 ( -0.420 0.220 3.530) 3.562 3.014 ( 1.841 -0.049 -8.209) 8.413 3.493 ( 4.767 -0.058 3.880) 6.147 3.524 ( 7.306 0.078 -0.234) 7.310 3.689 ( 10.849 0.684 0.376) 10.877 3.715 ( 11.641 0.715 -1.086) 11.714 4.304 ( -8.940 -1.396 5.448) 10.562 4.414 ( -7.188 -1.861 -5.199) 9.064 ======================= Grid point 345 (117/129) ======================= q-point: (-0.50 0.25 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -4.499 -0.477 9.134) 10.193 1.013 ( -3.537 -1.070 -9.417) 10.116 1.172 ( -10.185 0.921 5.789) 11.751 1.351 ( -3.226 0.923 -9.988) 10.537 1.667 ( -1.377 -0.752 4.621) 4.880 1.715 ( -3.261 -0.199 -0.176) 3.271 1.734 ( -5.057 -1.123 5.126) 7.288 1.914 ( -4.731 -1.366 -7.462) 8.940 2.046 ( -2.368 -0.258 3.775) 4.464 2.091 ( 0.266 -0.170 -2.079) 2.102 2.358 ( -2.559 0.395 6.023) 6.556 2.447 ( -1.530 1.020 -2.268) 2.920 2.624 ( -5.926 0.735 3.278) 6.812 2.680 ( -5.092 0.948 -1.600) 5.421 2.719 ( -3.606 -0.762 2.849) 4.659 2.788 ( -2.024 -0.675 -3.559) 4.149 2.950 ( 5.716 0.075 3.662) 6.789 3.089 ( 5.282 -0.121 -9.347) 10.737 3.593 ( 5.199 0.116 4.472) 6.859 3.648 ( 5.285 0.226 -1.411) 5.475 3.903 ( 11.535 2.143 2.231) 11.942 3.955 ( 13.174 2.627 -2.212) 13.614 4.146 ( -7.849 -2.821 6.325) 10.467 4.270 ( -9.101 -4.402 -5.668) 11.591 ======================= Grid point 346 (118/129) ======================= q-point: (-0.42 0.25 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -4.536 1.995 8.283) 9.652 0.917 ( -6.664 0.291 -9.618) 11.705 1.012 ( -5.849 1.633 11.042) 12.602 1.282 ( -3.767 1.419 -13.711) 14.289 1.533 ( -10.435 -0.769 14.881) 18.191 1.682 ( -0.778 -0.422 2.799) 2.936 1.739 ( 3.033 -0.852 -1.843) 3.650 1.818 ( -5.644 -1.216 -11.939) 13.261 2.020 ( -0.358 -0.517 4.813) 4.854 2.098 ( 0.374 -0.830 -3.000) 3.135 2.304 ( -2.839 0.112 7.053) 7.604 2.415 ( -1.385 0.531 -3.191) 3.519 2.499 ( -6.550 -0.186 2.640) 7.064 2.559 ( -6.835 0.292 -3.107) 7.514 2.671 ( -2.001 -1.056 4.894) 5.392 2.762 ( -1.236 -1.105 -3.820) 4.165 3.066 ( 6.111 0.323 3.562) 7.081 3.192 ( 5.162 0.045 -8.193) 9.683 3.659 ( 0.392 0.602 2.646) 2.742 3.681 ( -2.763 0.364 -0.112) 2.789 4.007 ( 0.869 -0.521 2.804) 2.981 4.041 ( -5.097 -1.613 -0.865) 5.416 4.154 ( 8.116 0.338 5.238) 9.666 4.266 ( 8.826 -0.677 -5.628) 10.490 ======================= Grid point 347 (119/129) ======================= q-point: (-0.33 0.25 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( -3.543 4.524 7.685) 9.596 0.804 ( -3.519 1.557 -4.557) 5.964 0.899 ( -5.213 2.249 8.298) 10.055 1.191 ( -4.311 1.624 -14.876) 15.573 1.347 ( -7.936 0.625 20.216) 21.727 1.689 ( 0.555 -0.015 5.074) 5.104 1.739 ( -2.444 -0.817 -14.185) 14.418 1.806 ( 2.698 -1.486 -2.010) 3.678 2.041 ( 1.833 -0.892 2.675) 3.363 2.119 ( 0.898 -1.773 -3.815) 4.302 2.252 ( -2.560 -0.118 7.675) 8.092 2.374 ( -3.354 -0.530 0.688) 3.464 2.398 ( -4.026 -0.440 -3.290) 5.218 2.443 ( -4.138 -0.755 -2.644) 4.969 2.652 ( -0.795 -1.286 5.685) 5.882 2.754 ( -0.496 -1.428 -3.936) 4.217 3.177 ( 5.958 0.438 3.665) 7.009 3.282 ( 4.369 0.173 -6.192) 7.580 3.555 ( -7.696 0.328 0.511) 7.720 3.567 ( -9.288 0.178 -0.611) 9.310 3.996 ( -0.574 -4.237 6.244) 7.567 4.060 ( 2.877 -1.494 -0.285) 3.254 4.288 ( 5.768 2.851 6.189) 8.927 4.428 ( 7.082 2.628 -7.512) 10.653 ======================= Grid point 348 (120/129) ======================= q-point: (-0.25 0.25 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -0.000 5.485 8.749) 10.326 0.777 ( -0.000 1.440 -12.103) 12.189 0.811 ( -0.000 2.854 15.959) 16.212 1.133 ( -0.000 1.643 -15.655) 15.741 1.260 ( -0.000 1.495 23.594) 23.642 1.684 ( -0.000 0.544 -7.371) 7.391 1.734 ( 0.000 -0.735 -2.348) 2.460 1.844 ( 0.000 -1.689 -1.046) 1.987 2.073 ( 0.000 -1.227 0.663) 1.394 2.143 ( 0.000 -2.306 -4.234) 4.821 2.222 ( -0.000 0.015 7.569) 7.569 2.339 ( 0.000 -1.403 3.497) 3.768 2.350 ( 0.000 -0.143 -4.847) 4.849 2.419 ( 0.000 -1.438 -3.743) 4.009 2.653 ( 0.000 -1.444 5.916) 6.089 2.758 ( 0.000 -1.483 -3.980) 4.247 3.267 ( 0.000 -0.084 2.945) 2.946 3.343 ( 0.000 -0.026 -4.371) 4.371 3.422 ( -0.000 0.732 1.465) 1.638 3.452 ( -0.000 0.772 -1.358) 1.562 4.025 ( 0.000 -4.958 7.465) 8.962 4.101 ( 0.000 -1.687 -0.607) 1.793 4.325 ( -0.000 3.563 6.676) 7.567 4.479 ( -0.000 3.631 -8.579) 9.316 ======================= Grid point 355 (121/129) ======================= q-point: (-0.67 0.33 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 4.65e-08 4.65e-08 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -5.089 -0.000 7.900) 9.397 1.051 ( -2.336 -0.000 -7.525) 7.880 1.392 ( -11.834 -0.000 -1.081) 11.883 1.433 ( -4.746 -0.000 -4.169) 6.317 1.669 ( -0.492 -0.000 5.631) 5.652 1.790 ( -3.873 -0.000 -6.039) 7.174 1.815 ( -3.947 -0.000 8.801) 9.646 1.972 ( -2.772 -0.000 -3.803) 4.706 2.076 ( 1.627 0.000 -2.676) 3.132 2.087 ( -1.770 -0.000 -0.098) 1.773 2.401 ( -1.543 -0.000 5.348) 5.566 2.484 ( -1.164 -0.000 -2.166) 2.459 2.707 ( -0.741 -0.000 1.901) 2.040 2.727 ( 3.589 0.000 -1.184) 3.780 2.787 ( -4.866 -0.000 3.097) 5.768 2.839 ( -4.106 -0.000 -2.291) 4.702 2.893 ( -0.560 -0.000 3.524) 3.568 3.014 ( 1.784 0.000 -8.107) 8.301 3.493 ( 4.778 0.000 3.883) 6.157 3.525 ( 7.321 0.000 -0.295) 7.327 3.694 ( 11.048 0.000 0.411) 11.056 3.719 ( 12.015 0.000 -1.097) 12.065 4.295 ( -9.148 -0.000 5.287) 10.566 4.403 ( -7.522 -0.000 -5.083) 9.079 ======================= Grid point 357 (122/129) ======================= q-point: (-0.58 0.33 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -3.529 -0.131 8.869) 9.546 1.004 ( -3.101 -0.401 -9.139) 9.659 1.180 ( -9.967 0.331 5.820) 11.547 1.359 ( -3.119 0.351 -10.006) 10.486 1.661 ( -1.784 -0.265 5.085) 5.395 1.715 ( -3.418 0.205 -0.765) 3.509 1.723 ( -4.475 -0.710 5.341) 7.004 1.902 ( -4.732 -0.503 -7.373) 8.776 2.044 ( -2.364 -0.106 3.697) 4.390 2.090 ( 0.118 -0.058 -2.223) 2.227 2.362 ( -2.613 0.136 6.173) 6.705 2.456 ( -1.629 0.383 -2.599) 3.091 2.630 ( -6.422 0.279 3.449) 7.295 2.692 ( -5.497 0.856 -1.914) 5.883 2.709 ( -3.634 -0.801 3.244) 4.937 2.782 ( -2.085 -0.281 -3.553) 4.129 2.951 ( 5.778 0.023 3.553) 6.783 3.088 ( 5.332 -0.044 -9.285) 10.707 3.594 ( 5.334 0.045 4.489) 6.972 3.649 ( 5.388 0.082 -1.450) 5.580 3.923 ( 12.573 0.944 2.527) 12.860 3.977 ( 13.889 1.062 -2.057) 14.080 4.122 ( -8.084 -1.068 5.325) 9.739 4.232 ( -10.511 -1.803 -5.057) 11.803 ======================= Grid point 358 (123/129) ======================= q-point: (-0.50 0.33 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 4.65e-08 4.65e-08 Number of triplets: 362 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -3.176 1.370 7.094) 7.893 0.920 ( -5.825 0.148 -9.460) 11.111 1.028 ( -5.628 0.966 11.601) 12.930 1.296 ( -3.630 0.872 -13.550) 14.055 1.525 ( -9.951 -0.622 14.704) 17.765 1.678 ( -0.688 -0.228 2.599) 2.698 1.731 ( 2.793 -0.441 -1.480) 3.192 1.806 ( -5.342 -0.770 -11.632) 12.823 2.015 ( -0.478 -0.280 4.473) 4.507 2.090 ( -0.017 -0.467 -3.067) 3.103 2.305 ( -3.044 0.074 7.183) 7.802 2.421 ( -1.701 0.444 -3.651) 4.052 2.495 ( -7.208 -0.334 3.095) 7.852 2.562 ( -7.254 0.214 -3.360) 7.997 2.661 ( -1.997 -0.681 5.057) 5.480 2.752 ( -1.362 -0.641 -3.699) 3.994 3.069 ( 6.203 0.172 3.390) 7.071 3.192 ( 5.245 0.017 -8.115) 9.663 3.665 ( 0.647 0.382 2.590) 2.697 3.684 ( -3.092 0.155 0.022) 3.096 4.000 ( -0.631 -0.506 2.637) 2.758 4.023 ( -8.289 -1.324 -0.038) 8.394 4.160 ( 10.393 0.505 4.635) 11.391 4.264 ( 12.195 0.141 -5.324) 13.308 ======================= Grid point 359 (124/129) ======================= q-point: (-0.42 0.33 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -2.404 3.743 5.584) 7.140 0.820 ( -3.139 1.182 -4.871) 5.914 0.924 ( -4.960 1.760 9.556) 10.909 1.208 ( -4.347 1.265 -14.535) 15.224 1.351 ( -7.352 0.065 19.778) 21.100 1.688 ( 1.045 -0.048 6.065) 6.155 1.729 ( -2.544 -0.697 -14.999) 15.230 1.790 ( 2.401 -1.146 -1.179) 2.910 2.033 ( 1.861 -0.432 1.767) 2.602 2.100 ( 0.475 -1.335 -3.751) 4.010 2.251 ( -2.520 -0.054 7.803) 8.200 2.367 ( -4.513 -0.452 2.300) 5.086 2.393 ( -3.098 -0.401 -4.708) 5.650 2.435 ( -5.019 -0.575 -2.876) 5.813 2.639 ( -0.808 -0.886 5.681) 5.806 2.739 ( -0.577 -1.072 -3.785) 3.975 3.181 ( 5.831 0.272 3.477) 6.795 3.283 ( 4.335 0.086 -6.122) 7.502 3.559 ( -7.587 0.238 0.405) 7.601 3.568 ( -9.409 0.039 -0.509) 9.422 3.957 ( -0.181 -2.415 7.624) 7.999 4.046 ( 2.984 -0.933 -1.136) 3.326 4.318 ( 6.329 2.093 6.071) 9.017 4.454 ( 7.638 1.813 -7.181) 10.640 ======================= Grid point 360 (125/129) ======================= q-point: (-0.33 0.33 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 4.65e-08 4.65e-08 Number of triplets: 199 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( -0.000 5.332 6.069) 8.079 0.795 ( -0.000 1.573 -10.194) 10.315 0.843 ( -0.000 2.436 15.088) 15.283 1.152 ( -0.000 1.434 -15.166) 15.234 1.274 ( -0.000 0.867 22.727) 22.744 1.689 ( -0.000 0.368 -7.826) 7.834 1.724 ( 0.000 -0.895 -1.508) 1.753 1.824 ( 0.000 -1.671 -0.017) 1.671 2.063 ( 0.000 -0.572 -0.428) 0.715 2.117 ( 0.000 -1.976 -4.082) 4.535 2.222 ( -0.000 0.016 7.555) 7.555 2.323 ( 0.000 -1.253 3.682) 3.890 2.348 ( 0.000 -0.143 -4.935) 4.937 2.403 ( 0.000 -1.213 -3.802) 3.991 2.638 ( 0.000 -1.132 5.931) 6.038 2.741 ( 0.000 -1.373 -3.842) 4.080 3.265 ( 0.000 -0.133 2.939) 2.942 3.342 ( 0.000 -0.110 -4.424) 4.425 3.431 ( -0.000 0.623 1.496) 1.620 3.461 ( -0.000 0.654 -1.368) 1.517 3.979 ( 0.000 -2.921 8.865) 9.334 4.084 ( 0.000 -1.129 -1.725) 2.061 4.364 ( -0.000 2.977 6.656) 7.291 4.516 ( -0.000 2.630 -8.210) 8.621 ======================= Grid point 369 (126/129) ======================= q-point: (-0.58 0.42 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -2.662 -0.000 6.593) 7.110 0.921 ( -5.514 -0.000 -9.302) 10.814 1.033 ( -5.532 -0.000 11.756) 12.992 1.301 ( -3.569 -0.000 -13.523) 13.986 1.521 ( -9.820 -0.000 14.687) 17.667 1.676 ( -0.645 -0.000 2.526) 2.607 1.728 ( 2.708 0.000 -1.344) 3.023 1.801 ( -5.243 -0.000 -11.527) 12.664 2.014 ( -0.508 -0.000 4.347) 4.376 2.087 ( -0.166 -0.000 -3.093) 3.098 2.306 ( -3.114 -0.000 7.228) 7.871 2.424 ( -1.763 -0.000 -3.955) 4.330 2.493 ( -7.514 -0.000 3.416) 8.254 2.563 ( -7.460 -0.000 -3.507) 8.243 2.656 ( -1.939 -0.000 5.163) 5.515 2.748 ( -1.404 -0.000 -3.659) 3.919 3.070 ( 6.235 0.000 3.327) 7.067 3.192 ( 5.274 0.000 -8.089) 9.656 3.667 ( 0.798 0.000 2.564) 2.685 3.685 ( -3.285 -0.000 0.077) 3.286 3.997 ( -0.915 -0.000 2.524) 2.684 4.014 ( -9.198 -0.000 0.258) 9.202 4.164 ( 11.054 0.000 4.475) 11.925 4.265 ( 13.124 0.000 -5.241) 14.132 ======================= Grid point 371 (127/129) ======================= q-point: (-0.50 0.42 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 4.65e-08 4.65e-08 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -1.711 1.482 4.263) 4.827 0.830 ( -2.891 0.442 -4.647) 5.490 0.939 ( -4.826 0.657 10.034) 11.153 1.219 ( -4.396 0.491 -14.474) 15.135 1.350 ( -7.008 -0.086 19.724) 20.932 1.688 ( 1.280 -0.027 6.477) 6.602 1.723 ( -2.597 -0.269 -15.447) 15.666 1.781 ( 2.174 -0.434 -0.594) 2.295 2.030 ( 1.968 -0.107 1.192) 2.304 2.089 ( 0.197 -0.508 -3.625) 3.666 2.250 ( -2.505 -0.015 7.861) 8.250 2.364 ( -5.396 -0.176 3.250) 6.302 2.390 ( -2.272 -0.167 -5.471) 5.926 2.430 ( -5.547 -0.209 -3.077) 6.347 2.632 ( -0.794 -0.313 5.643) 5.707 2.730 ( -0.641 -0.397 -3.684) 3.760 3.183 ( 5.751 0.091 3.372) 6.668 3.284 ( 4.306 0.024 -6.085) 7.455 3.560 ( -7.482 0.090 0.315) 7.489 3.569 ( -9.466 -0.007 -0.413) 9.475 3.938 ( 0.155 -0.762 8.183) 8.220 4.038 ( 3.084 -0.309 -1.556) 3.467 4.336 ( 6.603 0.765 5.992) 8.949 4.469 ( 7.850 0.646 -6.954) 10.507 ======================= Grid point 372 (128/129) ======================= q-point: (-0.42 0.42 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 4.65e-08 4.65e-08 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -0.000 3.403 4.052) 5.292 0.811 ( -0.000 0.992 -8.505) 8.563 0.866 ( -0.000 1.394 14.491) 14.558 1.165 ( -0.000 0.833 -14.813) 14.836 1.281 ( -0.000 0.272 22.166) 22.168 1.692 ( -0.000 0.141 -9.855) 9.856 1.715 ( 0.000 -0.565 0.627) 0.844 1.807 ( 0.000 -1.061 0.741) 1.294 2.059 ( 0.000 -0.074 -1.309) 1.311 2.098 ( 0.000 -1.228 -3.735) 3.932 2.222 ( -0.000 0.011 7.544) 7.544 2.311 ( 0.000 -0.732 3.687) 3.759 2.346 ( 0.000 -0.116 -4.812) 4.814 2.392 ( 0.000 -0.671 -3.900) 3.957 2.628 ( 0.000 -0.608 5.823) 5.855 2.728 ( 0.000 -0.824 -3.702) 3.793 3.264 ( 0.000 -0.093 2.913) 2.914 3.340 ( 0.000 -0.091 -4.462) 4.463 3.437 ( -0.000 0.355 1.517) 1.558 3.467 ( -0.000 0.372 -1.375) 1.424 3.954 ( 0.000 -1.289 9.403) 9.491 4.074 ( 0.000 -0.539 -2.352) 2.413 4.393 ( -0.000 1.686 6.558) 6.771 4.540 ( -0.000 1.390 -7.804) 7.927 ======================= Grid point 384 (129/129) ======================= q-point: ( 0.50 -0.50 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 4.65e-08 4.65e-08 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -0.000 0.000 3.250) 3.250 0.817 ( 0.000 -0.000 -7.785) 7.785 0.874 ( -0.000 0.000 14.280) 14.280 1.170 ( -0.000 0.000 -14.685) 14.685 1.282 ( -0.000 0.000 21.981) 21.981 1.693 ( -0.000 0.000 -11.499) 11.499 1.711 ( -0.000 0.000 2.249) 2.249 1.800 ( -0.000 0.000 1.039) 1.039 2.059 ( -0.000 0.000 -1.685) 1.685 2.090 ( -0.000 0.000 -3.520) 3.520 2.222 ( -0.000 0.000 7.540) 7.540 2.307 ( 0.000 -0.000 3.685) 3.685 2.346 ( -0.000 0.000 -4.745) 4.745 2.388 ( -0.000 0.000 -3.954) 3.954 2.624 ( -0.000 0.000 5.762) 5.762 2.723 ( -0.000 0.000 -3.644) 3.644 3.264 ( -0.000 0.000 2.898) 2.898 3.340 ( -0.000 0.000 -4.475) 4.475 3.439 ( -0.000 0.000 1.524) 1.524 3.469 ( -0.000 0.000 -1.377) 1.377 3.947 ( -0.000 0.000 9.535) 9.535 4.071 ( -0.000 0.000 -2.548) 2.548 4.403 ( -0.000 0.000 6.509) 6.509 4.548 ( 0.000 -0.000 -7.638) 7.638 =================== 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 3/17280 10.0 99.602 20.796 90.831 0.000 0.000 -0.000 3/17280 20.0 40.725 6.498 36.817 0.000 0.000 0.000 3/17280 30.0 22.297 3.559 20.441 0.000 0.000 -0.000 3/17280 40.0 14.896 2.424 13.648 0.000 0.000 -0.000 3/17280 50.0 11.193 1.845 10.205 0.000 0.000 -0.000 3/17280 60.0 9.010 1.496 8.169 0.000 0.000 -0.000 3/17280 70.0 7.570 1.262 6.828 0.000 0.000 -0.000 3/17280 80.0 6.543 1.094 5.877 0.000 0.000 -0.000 3/17280 90.0 5.771 0.966 5.165 0.000 0.000 -0.000 3/17280 100.0 5.167 0.866 4.611 0.000 0.000 -0.000 3/17280 110.0 4.680 0.785 4.167 0.000 0.000 -0.000 3/17280 120.0 4.279 0.718 3.803 0.000 0.000 -0.000 3/17280 130.0 3.942 0.662 3.498 0.000 0.000 -0.000 3/17280 140.0 3.655 0.614 3.239 0.000 0.000 -0.000 3/17280 150.0 3.408 0.573 3.017 0.000 0.000 -0.000 3/17280 160.0 3.192 0.536 2.823 0.000 0.000 -0.000 3/17280 170.0 3.002 0.505 2.653 0.000 0.000 -0.000 3/17280 180.0 2.834 0.476 2.503 0.000 0.000 -0.000 3/17280 190.0 2.683 0.451 2.368 0.000 0.000 -0.000 3/17280 200.0 2.548 0.428 2.248 0.000 0.000 -0.000 3/17280 210.0 2.426 0.408 2.139 0.000 0.000 -0.000 3/17280 220.0 2.315 0.389 2.041 0.000 0.000 -0.000 3/17280 230.0 2.214 0.372 1.951 0.000 0.000 -0.000 3/17280 240.0 2.121 0.357 1.869 0.000 0.000 -0.000 3/17280 250.0 2.036 0.342 1.793 0.000 0.000 -0.000 3/17280 260.0 1.957 0.329 1.723 0.000 0.000 -0.000 3/17280 270.0 1.884 0.317 1.659 0.000 0.000 -0.000 3/17280 280.0 1.817 0.306 1.599 0.000 0.000 -0.000 3/17280 290.0 1.754 0.295 1.544 0.000 0.000 -0.000 3/17280 300.0 1.695 0.285 1.492 0.000 0.000 -0.000 3/17280 310.0 1.640 0.276 1.443 0.000 0.000 -0.000 3/17280 320.0 1.589 0.267 1.398 0.000 0.000 -0.000 3/17280 330.0 1.541 0.259 1.355 0.000 0.000 -0.000 3/17280 340.0 1.495 0.251 1.315 0.000 0.000 -0.000 3/17280 350.0 1.452 0.244 1.278 0.000 0.000 -0.000 3/17280 360.0 1.412 0.237 1.242 0.000 0.000 -0.000 3/17280 370.0 1.374 0.231 1.208 0.000 0.000 -0.000 3/17280 380.0 1.338 0.225 1.176 0.000 0.000 -0.000 3/17280 390.0 1.303 0.219 1.146 0.000 0.000 -0.000 3/17280 400.0 1.271 0.214 1.117 0.000 0.000 -0.000 3/17280 410.0 1.240 0.208 1.090 0.000 0.000 -0.000 3/17280 420.0 1.210 0.204 1.064 0.000 0.000 -0.000 3/17280 430.0 1.182 0.199 1.039 0.000 0.000 -0.000 3/17280 440.0 1.155 0.194 1.015 0.000 0.000 -0.000 3/17280 450.0 1.129 0.190 0.993 0.000 0.000 -0.000 3/17280 460.0 1.105 0.186 0.971 0.000 0.000 -0.000 3/17280 470.0 1.081 0.182 0.950 0.000 0.000 -0.000 3/17280 480.0 1.059 0.178 0.930 0.000 0.000 -0.000 3/17280 490.0 1.037 0.174 0.911 0.000 0.000 -0.000 3/17280 500.0 1.016 0.171 0.893 0.000 0.000 -0.000 3/17280 510.0 0.996 0.168 0.876 0.000 0.000 -0.000 3/17280 520.0 0.977 0.164 0.859 0.000 0.000 -0.000 3/17280 530.0 0.959 0.161 0.842 0.000 0.000 -0.000 3/17280 540.0 0.941 0.158 0.827 0.000 0.000 -0.000 3/17280 550.0 0.924 0.155 0.812 0.000 0.000 -0.000 3/17280 560.0 0.907 0.153 0.797 0.000 0.000 -0.000 3/17280 570.0 0.891 0.150 0.783 0.000 0.000 -0.000 3/17280 580.0 0.876 0.147 0.770 0.000 0.000 -0.000 3/17280 590.0 0.861 0.145 0.757 0.000 0.000 -0.000 3/17280 600.0 0.847 0.142 0.744 0.000 0.000 -0.000 3/17280 610.0 0.833 0.140 0.732 0.000 0.000 -0.000 3/17280 620.0 0.819 0.138 0.720 0.000 0.000 -0.000 3/17280 630.0 0.806 0.136 0.708 0.000 0.000 -0.000 3/17280 640.0 0.794 0.134 0.697 0.000 0.000 -0.000 3/17280 650.0 0.782 0.131 0.687 0.000 0.000 -0.000 3/17280 660.0 0.770 0.129 0.676 0.000 0.000 -0.000 3/17280 670.0 0.758 0.128 0.666 0.000 0.000 -0.000 3/17280 680.0 0.747 0.126 0.656 0.000 0.000 -0.000 3/17280 690.0 0.736 0.124 0.647 0.000 0.000 -0.000 3/17280 700.0 0.726 0.122 0.637 0.000 0.000 -0.000 3/17280 710.0 0.715 0.120 0.629 0.000 0.000 -0.000 3/17280 720.0 0.706 0.119 0.620 0.000 0.000 -0.000 3/17280 730.0 0.696 0.117 0.611 0.000 0.000 -0.000 3/17280 740.0 0.686 0.115 0.603 0.000 0.000 -0.000 3/17280 750.0 0.677 0.114 0.595 0.000 0.000 -0.000 3/17280 760.0 0.668 0.112 0.587 0.000 0.000 -0.000 3/17280 770.0 0.660 0.111 0.579 0.000 0.000 -0.000 3/17280 780.0 0.651 0.110 0.572 0.000 0.000 -0.000 3/17280 790.0 0.643 0.108 0.565 0.000 0.000 -0.000 3/17280 800.0 0.635 0.107 0.558 0.000 0.000 -0.000 3/17280 810.0 0.627 0.105 0.551 0.000 0.000 -0.000 3/17280 820.0 0.619 0.104 0.544 0.000 0.000 -0.000 3/17280 830.0 0.612 0.103 0.538 0.000 0.000 -0.000 3/17280 840.0 0.605 0.102 0.531 0.000 0.000 -0.000 3/17280 850.0 0.598 0.101 0.525 0.000 0.000 -0.000 3/17280 860.0 0.591 0.099 0.519 0.000 0.000 -0.000 3/17280 870.0 0.584 0.098 0.513 0.000 0.000 -0.000 3/17280 880.0 0.577 0.097 0.507 0.000 0.000 -0.000 3/17280 890.0 0.571 0.096 0.501 0.000 0.000 -0.000 3/17280 900.0 0.564 0.095 0.496 0.000 0.000 -0.000 3/17280 910.0 0.558 0.094 0.490 0.000 0.000 -0.000 3/17280 920.0 0.552 0.093 0.485 0.000 0.000 -0.000 3/17280 930.0 0.546 0.092 0.480 0.000 0.000 -0.000 3/17280 940.0 0.540 0.091 0.475 0.000 0.000 -0.000 3/17280 950.0 0.535 0.090 0.470 0.000 0.000 -0.000 3/17280 960.0 0.529 0.089 0.465 0.000 0.000 -0.000 3/17280 970.0 0.524 0.088 0.460 0.000 0.000 -0.000 3/17280 980.0 0.518 0.087 0.455 0.000 0.000 -0.000 3/17280 990.0 0.513 0.086 0.451 0.000 0.000 -0.000 3/17280 1000.0 0.508 0.085 0.446 0.000 0.000 -0.000 3/17280 Thermal conductivity related properties were written into "kappa-m12125.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:41:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|