----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:26:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.368387270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.368387270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.200783110000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 *3 Cl 0.50000000000000 0.00000000000000 0.64766977072127 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35233022927873 35.453 *5 Ba 0.00000000000000 0.50000000000000 0.79373552974478 137.327 6 Ba 0.50000000000000 0.00000000000000 0.20626447025522 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.368387270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.368387270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.200783110000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 2 *3 Cl 0.50000000000000 0.00000000000000 0.64766977072127 35.453 > 3 4 Cl 0.00000000000000 0.50000000000000 0.35233022927873 35.453 > 4 *5 Ba 0.00000000000000 0.50000000000000 0.79373552974478 137.327 > 5 6 Ba 0.50000000000000 0.00000000000000 0.20626447025522 137.327 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.105161810000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.105161810000002 0.000000000000000 c 0.000000000000000 0.000000000000000 14.401566219999999 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 2 20 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 2 21 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 2 22 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 2 23 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 2 24 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 2 25 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 2 26 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 2 27 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 2 28 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 2 29 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 2 30 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 2 31 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 2 32 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 2 33 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 2 34 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 2 35 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 2 36 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 2 *37 Cl 0.16666666666667 0.00000000000000 0.32383488536063 35.453 > 3 38 Cl 0.50000000000000 0.00000000000000 0.32383488536063 35.453 > 3 39 Cl 0.83333333333333 0.00000000000000 0.32383488536063 35.453 > 3 40 Cl 0.16666666666667 0.33333333333333 0.32383488536063 35.453 > 3 41 Cl 0.50000000000000 0.33333333333333 0.32383488536063 35.453 > 3 42 Cl 0.83333333333333 0.33333333333333 0.32383488536063 35.453 > 3 43 Cl 0.16666666666667 0.66666666666667 0.32383488536063 35.453 > 3 44 Cl 0.50000000000000 0.66666666666667 0.32383488536063 35.453 > 3 45 Cl 0.83333333333333 0.66666666666667 0.32383488536063 35.453 > 3 46 Cl 0.16666666666667 0.00000000000000 0.82383488536063 35.453 > 3 47 Cl 0.50000000000000 0.00000000000000 0.82383488536063 35.453 > 3 48 Cl 0.83333333333333 0.00000000000000 0.82383488536063 35.453 > 3 49 Cl 0.16666666666667 0.33333333333333 0.82383488536063 35.453 > 3 50 Cl 0.50000000000000 0.33333333333333 0.82383488536063 35.453 > 3 51 Cl 0.83333333333333 0.33333333333333 0.82383488536063 35.453 > 3 52 Cl 0.16666666666667 0.66666666666667 0.82383488536063 35.453 > 3 53 Cl 0.50000000000000 0.66666666666667 0.82383488536063 35.453 > 3 54 Cl 0.83333333333333 0.66666666666667 0.82383488536063 35.453 > 3 55 Cl 0.00000000000000 0.16666666666667 0.17616511463937 35.453 > 4 56 Cl 0.33333333333333 0.16666666666667 0.17616511463937 35.453 > 4 57 Cl 0.66666666666667 0.16666666666667 0.17616511463937 35.453 > 4 58 Cl 0.00000000000000 0.50000000000000 0.17616511463937 35.453 > 4 59 Cl 0.33333333333333 0.50000000000000 0.17616511463937 35.453 > 4 60 Cl 0.66666666666667 0.50000000000000 0.17616511463937 35.453 > 4 61 Cl 0.00000000000000 0.83333333333333 0.17616511463937 35.453 > 4 62 Cl 0.33333333333333 0.83333333333333 0.17616511463937 35.453 > 4 63 Cl 0.66666666666667 0.83333333333333 0.17616511463937 35.453 > 4 64 Cl 0.00000000000000 0.16666666666667 0.67616511463937 35.453 > 4 65 Cl 0.33333333333333 0.16666666666667 0.67616511463937 35.453 > 4 66 Cl 0.66666666666667 0.16666666666667 0.67616511463937 35.453 > 4 67 Cl 0.00000000000000 0.50000000000000 0.67616511463937 35.453 > 4 68 Cl 0.33333333333333 0.50000000000000 0.67616511463937 35.453 > 4 69 Cl 0.66666666666667 0.50000000000000 0.67616511463937 35.453 > 4 70 Cl 0.00000000000000 0.83333333333333 0.67616511463937 35.453 > 4 71 Cl 0.33333333333333 0.83333333333333 0.67616511463937 35.453 > 4 72 Cl 0.66666666666667 0.83333333333333 0.67616511463937 35.453 > 4 *73 Ba 0.00000000000000 0.16666666666667 0.39686776487239 137.327 > 5 74 Ba 0.33333333333333 0.16666666666667 0.39686776487239 137.327 > 5 75 Ba 0.66666666666667 0.16666666666667 0.39686776487239 137.327 > 5 76 Ba 0.00000000000000 0.50000000000000 0.39686776487239 137.327 > 5 77 Ba 0.33333333333333 0.50000000000000 0.39686776487239 137.327 > 5 78 Ba 0.66666666666667 0.50000000000000 0.39686776487239 137.327 > 5 79 Ba 0.00000000000000 0.83333333333333 0.39686776487239 137.327 > 5 80 Ba 0.33333333333333 0.83333333333333 0.39686776487239 137.327 > 5 81 Ba 0.66666666666667 0.83333333333333 0.39686776487239 137.327 > 5 82 Ba 0.00000000000000 0.16666666666667 0.89686776487239 137.327 > 5 83 Ba 0.33333333333333 0.16666666666667 0.89686776487239 137.327 > 5 84 Ba 0.66666666666667 0.16666666666667 0.89686776487239 137.327 > 5 85 Ba 0.00000000000000 0.50000000000000 0.89686776487239 137.327 > 5 86 Ba 0.33333333333333 0.50000000000000 0.89686776487239 137.327 > 5 87 Ba 0.66666666666667 0.50000000000000 0.89686776487239 137.327 > 5 88 Ba 0.00000000000000 0.83333333333333 0.89686776487239 137.327 > 5 89 Ba 0.33333333333333 0.83333333333333 0.89686776487239 137.327 > 5 90 Ba 0.66666666666667 0.83333333333333 0.89686776487239 137.327 > 5 91 Ba 0.16666666666667 0.00000000000000 0.10313223512761 137.327 > 6 92 Ba 0.50000000000000 0.00000000000000 0.10313223512761 137.327 > 6 93 Ba 0.83333333333333 0.00000000000000 0.10313223512761 137.327 > 6 94 Ba 0.16666666666667 0.33333333333333 0.10313223512761 137.327 > 6 95 Ba 0.50000000000000 0.33333333333333 0.10313223512761 137.327 > 6 96 Ba 0.83333333333333 0.33333333333333 0.10313223512761 137.327 > 6 97 Ba 0.16666666666667 0.66666666666667 0.10313223512761 137.327 > 6 98 Ba 0.50000000000000 0.66666666666667 0.10313223512761 137.327 > 6 99 Ba 0.83333333333333 0.66666666666667 0.10313223512761 137.327 > 6 100 Ba 0.16666666666667 0.00000000000000 0.60313223512761 137.327 > 6 101 Ba 0.50000000000000 0.00000000000000 0.60313223512761 137.327 > 6 102 Ba 0.83333333333333 0.00000000000000 0.60313223512761 137.327 > 6 103 Ba 0.16666666666667 0.33333333333333 0.60313223512761 137.327 > 6 104 Ba 0.50000000000000 0.33333333333333 0.60313223512761 137.327 > 6 105 Ba 0.83333333333333 0.33333333333333 0.60313223512761 137.327 > 6 106 Ba 0.16666666666667 0.66666666666667 0.60313223512761 137.327 > 6 107 Ba 0.50000000000000 0.66666666666667 0.60313223512761 137.327 > 6 108 Ba 0.83333333333333 0.66666666666667 0.60313223512761 137.327 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0514955 0.0000000 0.0000000 0.0000000 3.0514955 0.0000000 0.0000000 0.0000000 3.0116325 -------------------------- Born effective charges -------------------------- 1 F -1.3744575 0.0000000 0.0000000 0.0000000 -1.3744575 0.0000000 0.0000000 0.0000000 -1.5048797 2 F -1.3744575 0.0000000 0.0000000 0.0000000 -1.3744575 0.0000000 0.0000000 0.0000000 -1.5048797 3 Cl -1.2947256 0.0000000 0.0000000 0.0000000 -1.2947256 0.0000000 0.0000000 0.0000000 -1.1668635 4 Cl -1.2947256 0.0000000 0.0000000 0.0000000 -1.2947256 0.0000000 0.0000000 0.0000000 -1.1668635 5 Ba 2.6691831 0.0000000 0.0000000 0.0000000 2.6691831 0.0000000 0.0000000 0.0000000 2.6717433 6 Ba 2.6691831 0.0000000 0.0000000 0.0000000 2.6691831 0.0000000 0.0000000 0.0000000 2.6717433 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.133 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.139 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:26:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:26:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.368387270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.368387270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.200783110000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 3 Cl 0.50000000000000 0.00000000000000 0.64766977072127 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35233022927873 35.453 5 Ba 0.00000000000000 0.50000000000000 0.79373552974478 137.327 6 Ba 0.50000000000000 0.00000000000000 0.20626447025522 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.105161810000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.105161810000002 0.000000000000000 c 0.000000000000000 0.000000000000000 14.401566219999999 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 19 20 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 19 21 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 19 22 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 19 23 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 19 24 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 19 25 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 19 26 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 19 27 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 19 29 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 19 30 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 19 31 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 19 32 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 19 33 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 19 34 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 19 35 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 19 36 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 19 37 Cl 0.16666666666667 0.00000000000000 0.32383488536063 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.32383488536063 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.32383488536063 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.32383488536063 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.32383488536063 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.32383488536063 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.32383488536063 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.32383488536063 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.32383488536063 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.82383488536063 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.82383488536063 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.82383488536063 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.82383488536063 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.82383488536063 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.82383488536063 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.82383488536063 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.82383488536063 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.82383488536063 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.17616511463937 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.17616511463937 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.17616511463937 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.17616511463937 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.17616511463937 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.17616511463937 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.17616511463937 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.17616511463937 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.17616511463937 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.67616511463937 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.67616511463937 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.67616511463937 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.67616511463937 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.67616511463937 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.67616511463937 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.67616511463937 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.67616511463937 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.67616511463937 35.453 > 55 73 Ba 0.00000000000000 0.16666666666667 0.39686776487239 137.327 > 73 74 Ba 0.33333333333333 0.16666666666667 0.39686776487239 137.327 > 73 75 Ba 0.66666666666667 0.16666666666667 0.39686776487239 137.327 > 73 76 Ba 0.00000000000000 0.50000000000000 0.39686776487239 137.327 > 73 77 Ba 0.33333333333333 0.50000000000000 0.39686776487239 137.327 > 73 78 Ba 0.66666666666667 0.50000000000000 0.39686776487239 137.327 > 73 79 Ba 0.00000000000000 0.83333333333333 0.39686776487239 137.327 > 73 80 Ba 0.33333333333333 0.83333333333333 0.39686776487239 137.327 > 73 81 Ba 0.66666666666667 0.83333333333333 0.39686776487239 137.327 > 73 82 Ba 0.00000000000000 0.16666666666667 0.89686776487239 137.327 > 73 83 Ba 0.33333333333333 0.16666666666667 0.89686776487239 137.327 > 73 84 Ba 0.66666666666667 0.16666666666667 0.89686776487239 137.327 > 73 85 Ba 0.00000000000000 0.50000000000000 0.89686776487239 137.327 > 73 86 Ba 0.33333333333333 0.50000000000000 0.89686776487239 137.327 > 73 87 Ba 0.66666666666667 0.50000000000000 0.89686776487239 137.327 > 73 88 Ba 0.00000000000000 0.83333333333333 0.89686776487239 137.327 > 73 89 Ba 0.33333333333333 0.83333333333333 0.89686776487239 137.327 > 73 90 Ba 0.66666666666667 0.83333333333333 0.89686776487239 137.327 > 73 91 Ba 0.16666666666667 0.00000000000000 0.10313223512761 137.327 > 91 92 Ba 0.50000000000000 0.00000000000000 0.10313223512761 137.327 > 91 93 Ba 0.83333333333333 0.00000000000000 0.10313223512761 137.327 > 91 94 Ba 0.16666666666667 0.33333333333333 0.10313223512761 137.327 > 91 95 Ba 0.50000000000000 0.33333333333333 0.10313223512761 137.327 > 91 96 Ba 0.83333333333333 0.33333333333333 0.10313223512761 137.327 > 91 97 Ba 0.16666666666667 0.66666666666667 0.10313223512761 137.327 > 91 98 Ba 0.50000000000000 0.66666666666667 0.10313223512761 137.327 > 91 99 Ba 0.83333333333333 0.66666666666667 0.10313223512761 137.327 > 91 100 Ba 0.16666666666667 0.00000000000000 0.60313223512761 137.327 > 91 101 Ba 0.50000000000000 0.00000000000000 0.60313223512761 137.327 > 91 102 Ba 0.83333333333333 0.00000000000000 0.60313223512761 137.327 > 91 103 Ba 0.16666666666667 0.33333333333333 0.60313223512761 137.327 > 91 104 Ba 0.50000000000000 0.33333333333333 0.60313223512761 137.327 > 91 105 Ba 0.83333333333333 0.33333333333333 0.60313223512761 137.327 > 91 106 Ba 0.16666666666667 0.66666666666667 0.60313223512761 137.327 > 91 107 Ba 0.50000000000000 0.66666666666667 0.60313223512761 137.327 > 91 108 Ba 0.83333333333333 0.66666666666667 0.60313223512761 137.327 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0514955 0.0000000 0.0000000 0.0000000 3.0514955 0.0000000 0.0000000 0.0000000 3.0116325 -------------------------- Born effective charges -------------------------- 1 F -1.3744575 0.0000000 0.0000000 0.0000000 -1.3744575 0.0000000 0.0000000 0.0000000 -1.5048797 2 F -1.3744575 0.0000000 0.0000000 0.0000000 -1.3744575 0.0000000 0.0000000 0.0000000 -1.5048797 3 Cl -1.2947256 0.0000000 0.0000000 0.0000000 -1.2947256 0.0000000 0.0000000 0.0000000 -1.1668635 4 Cl -1.2947256 0.0000000 0.0000000 0.0000000 -1.2947256 0.0000000 0.0000000 0.0000000 -1.1668635 5 Ba 2.6691831 0.0000000 0.0000000 0.0000000 2.6691831 0.0000000 0.0000000 0.0000000 2.6717433 6 Ba 2.6691831 0.0000000 0.0000000 0.0000000 2.6691831 0.0000000 0.0000000 0.0000000 2.6717433 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:26:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:26:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.368387270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.368387270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.200783110000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 2 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 3 Cl 0.50000000000000 0.00000000000000 0.64766977072127 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35233022927873 35.453 5 Ba 0.00000000000000 0.50000000000000 0.79373552974478 137.327 6 Ba 0.50000000000000 0.00000000000000 0.20626447025522 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.105161810000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.105161810000002 0.000000000000000 c 0.000000000000000 0.000000000000000 14.401566219999999 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 1 11 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 1 12 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 1 13 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 1 14 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 1 15 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 1 16 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 1 17 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 1 18 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 1 19 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 19 20 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 19 21 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 19 22 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 19 23 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 19 24 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 19 25 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 19 26 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 19 27 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 19 29 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 19 30 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 19 31 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 19 32 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 19 33 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 19 34 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 19 35 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 19 36 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 19 37 Cl 0.16666666666667 0.00000000000000 0.32383488536063 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.32383488536063 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.32383488536063 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.32383488536063 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.32383488536063 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.32383488536063 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.32383488536063 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.32383488536063 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.32383488536063 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.82383488536063 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.82383488536063 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.82383488536063 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.82383488536063 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.82383488536063 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.82383488536063 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.82383488536063 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.82383488536063 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.82383488536063 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.17616511463937 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.17616511463937 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.17616511463937 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.17616511463937 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.17616511463937 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.17616511463937 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.17616511463937 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.17616511463937 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.17616511463937 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.67616511463937 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.67616511463937 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.67616511463937 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.67616511463937 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.67616511463937 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.67616511463937 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.67616511463937 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.67616511463937 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.67616511463937 35.453 > 55 73 Ba 0.00000000000000 0.16666666666667 0.39686776487239 137.327 > 73 74 Ba 0.33333333333333 0.16666666666667 0.39686776487239 137.327 > 73 75 Ba 0.66666666666667 0.16666666666667 0.39686776487239 137.327 > 73 76 Ba 0.00000000000000 0.50000000000000 0.39686776487239 137.327 > 73 77 Ba 0.33333333333333 0.50000000000000 0.39686776487239 137.327 > 73 78 Ba 0.66666666666667 0.50000000000000 0.39686776487239 137.327 > 73 79 Ba 0.00000000000000 0.83333333333333 0.39686776487239 137.327 > 73 80 Ba 0.33333333333333 0.83333333333333 0.39686776487239 137.327 > 73 81 Ba 0.66666666666667 0.83333333333333 0.39686776487239 137.327 > 73 82 Ba 0.00000000000000 0.16666666666667 0.89686776487239 137.327 > 73 83 Ba 0.33333333333333 0.16666666666667 0.89686776487239 137.327 > 73 84 Ba 0.66666666666667 0.16666666666667 0.89686776487239 137.327 > 73 85 Ba 0.00000000000000 0.50000000000000 0.89686776487239 137.327 > 73 86 Ba 0.33333333333333 0.50000000000000 0.89686776487239 137.327 > 73 87 Ba 0.66666666666667 0.50000000000000 0.89686776487239 137.327 > 73 88 Ba 0.00000000000000 0.83333333333333 0.89686776487239 137.327 > 73 89 Ba 0.33333333333333 0.83333333333333 0.89686776487239 137.327 > 73 90 Ba 0.66666666666667 0.83333333333333 0.89686776487239 137.327 > 73 91 Ba 0.16666666666667 0.00000000000000 0.10313223512761 137.327 > 91 92 Ba 0.50000000000000 0.00000000000000 0.10313223512761 137.327 > 91 93 Ba 0.83333333333333 0.00000000000000 0.10313223512761 137.327 > 91 94 Ba 0.16666666666667 0.33333333333333 0.10313223512761 137.327 > 91 95 Ba 0.50000000000000 0.33333333333333 0.10313223512761 137.327 > 91 96 Ba 0.83333333333333 0.33333333333333 0.10313223512761 137.327 > 91 97 Ba 0.16666666666667 0.66666666666667 0.10313223512761 137.327 > 91 98 Ba 0.50000000000000 0.66666666666667 0.10313223512761 137.327 > 91 99 Ba 0.83333333333333 0.66666666666667 0.10313223512761 137.327 > 91 100 Ba 0.16666666666667 0.00000000000000 0.60313223512761 137.327 > 91 101 Ba 0.50000000000000 0.00000000000000 0.60313223512761 137.327 > 91 102 Ba 0.83333333333333 0.00000000000000 0.60313223512761 137.327 > 91 103 Ba 0.16666666666667 0.33333333333333 0.60313223512761 137.327 > 91 104 Ba 0.50000000000000 0.33333333333333 0.60313223512761 137.327 > 91 105 Ba 0.83333333333333 0.33333333333333 0.60313223512761 137.327 > 91 106 Ba 0.16666666666667 0.66666666666667 0.60313223512761 137.327 > 91 107 Ba 0.50000000000000 0.66666666666667 0.60313223512761 137.327 > 91 108 Ba 0.83333333333333 0.66666666666667 0.60313223512761 137.327 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0514955 0.0000000 0.0000000 0.0000000 3.0514955 0.0000000 0.0000000 0.0000000 3.0116325 -------------------------- Born effective charges -------------------------- 1 F -1.3744575 0.0000000 0.0000000 0.0000000 -1.3744575 0.0000000 0.0000000 0.0000000 -1.5048797 2 F -1.3744575 0.0000000 0.0000000 0.0000000 -1.3744575 0.0000000 0.0000000 0.0000000 -1.5048797 3 Cl -1.2947256 0.0000000 0.0000000 0.0000000 -1.2947256 0.0000000 0.0000000 0.0000000 -1.1668635 4 Cl -1.2947256 0.0000000 0.0000000 0.0000000 -1.2947256 0.0000000 0.0000000 0.0000000 -1.1668635 5 Ba 2.6691831 0.0000000 0.0000000 0.0000000 2.6691831 0.0000000 0.0000000 0.0000000 2.6717433 6 Ba 2.6691831 0.0000000 0.0000000 0.0000000 2.6691831 0.0000000 0.0000000 0.0000000 2.6717433 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) 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 ... [ 11 11 7 ] 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: 0.80, Number of G-points: 303, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 -0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.118 ( -0.000 -0.000 -0.000) 0.000 4.148 ( 0.000 -0.000 -0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.800 ( 0.000 -0.000 0.000) 0.000 6.303 ( -0.000 0.000 0.000) 0.000 6.303 ( -0.000 0.000 -0.000) 0.000 6.501 ( -0.000 0.000 -0.000) 0.000 7.597 ( 0.000 0.000 -0.000) 0.000 7.597 ( 0.000 0.000 0.000) 0.000 8.507 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 21.393 0.000 0.000) 21.393 0.471 ( 22.405 0.000 0.000) 22.405 0.835 ( 39.592 0.000 0.000) 39.592 2.421 ( 0.486 0.000 0.000) 0.486 2.582 ( 14.989 0.000 0.000) 14.989 3.622 ( 0.645 0.000 0.000) 0.645 3.936 ( -5.831 0.000 0.000) 5.831 4.035 ( -4.641 0.000 0.000) 4.641 4.127 ( -2.075 0.000 0.000) 2.075 4.221 ( 3.774 0.000 0.000) 3.774 4.352 ( -4.749 0.000 0.000) 4.749 4.831 ( 2.305 0.000 0.000) 2.305 6.331 ( 2.688 0.000 0.000) 2.688 6.510 ( 0.925 0.000 0.000) 0.925 7.573 ( -2.268 0.000 0.000) 2.268 7.587 ( -1.052 0.000 0.000) 1.052 8.447 ( -5.529 0.000 0.000) 5.529 8.644 ( -3.031 0.000 0.000) 3.031 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 22.694 0.000 0.000) 22.694 0.928 ( 21.374 0.000 0.000) 21.374 1.634 ( 36.661 0.000 0.000) 36.661 2.432 ( 0.362 0.000 0.000) 0.362 2.980 ( 21.657 0.000 0.000) 21.657 3.640 ( 1.004 0.000 0.000) 1.004 3.771 ( -9.656 0.000 0.000) 9.656 3.941 ( -4.230 0.000 0.000) 4.230 4.064 ( -3.818 0.000 0.000) 3.818 4.231 ( -6.562 0.000 0.000) 6.562 4.292 ( 3.035 0.000 0.000) 3.035 4.870 ( 1.069 0.000 0.000) 1.069 6.414 ( 5.169 0.000 0.000) 5.169 6.541 ( 2.094 0.000 0.000) 2.094 7.503 ( -4.392 0.000 0.000) 4.392 7.542 ( -3.675 0.000 0.000) 3.675 8.298 ( -8.133 0.000 0.000) 8.133 8.551 ( -5.774 0.000 0.000) 5.774 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 19.519 0.000 0.000) 19.519 1.367 ( 22.761 0.000 0.000) 22.761 2.333 ( 29.414 0.000 0.000) 29.414 2.428 ( -0.949 0.000 0.000) 0.949 3.422 ( 19.345 0.000 0.000) 19.345 3.556 ( -10.226 0.000 0.000) 10.226 3.662 ( 1.121 0.000 0.000) 1.121 3.867 ( -2.629 0.000 0.000) 2.629 3.973 ( -4.828 0.000 0.000) 4.828 4.091 ( -6.663 0.000 0.000) 6.663 4.352 ( 2.942 0.000 0.000) 2.942 4.868 ( -1.232 0.000 0.000) 1.232 6.543 ( 7.181 0.000 0.000) 7.181 6.599 ( 3.509 0.000 0.000) 3.509 7.392 ( -6.242 0.000 0.000) 6.242 7.422 ( -7.921 0.000 0.000) 7.921 8.140 ( -6.420 0.000 0.000) 6.420 8.410 ( -7.602 0.000 0.000) 7.602 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 16.667 0.000 0.000) 16.667 1.831 ( 21.685 0.000 0.000) 21.685 2.381 ( -3.844 0.000 0.000) 3.844 2.754 ( 6.874 0.000 0.000) 6.874 3.432 ( 2.062 0.000 0.000) 2.062 3.687 ( 1.384 0.000 0.000) 1.384 3.704 ( 5.732 0.000 0.000) 5.732 3.861 ( 2.875 0.000 0.000) 2.875 3.871 ( -4.726 0.000 0.000) 4.726 3.965 ( -5.176 0.000 0.000) 5.176 4.433 ( 5.400 0.000 0.000) 5.400 4.819 ( -3.505 0.000 0.000) 3.505 6.690 ( 5.297 0.000 0.000) 5.297 6.708 ( 8.480 0.000 0.000) 8.480 7.224 ( -10.551 0.000 0.000) 10.551 7.246 ( -7.702 0.000 0.000) 7.702 8.045 ( -2.595 0.000 0.000) 2.595 8.247 ( -7.651 0.000 0.000) 7.651 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 12.742 0.000 0.000) 12.742 2.258 ( -8.117 0.000 0.000) 8.117 2.262 ( 19.512 0.000 0.000) 19.512 2.625 ( -14.483 0.000 0.000) 14.483 3.614 ( 10.030 0.000 0.000) 10.030 3.723 ( 2.220 0.000 0.000) 2.220 3.728 ( -1.438 0.000 0.000) 1.438 3.783 ( -3.589 0.000 0.000) 3.589 3.888 ( -1.711 0.000 0.000) 1.711 3.897 ( -0.903 0.000 0.000) 0.903 4.577 ( 7.658 0.000 0.000) 7.658 4.721 ( -5.899 0.000 0.000) 5.899 6.823 ( 7.603 0.000 0.000) 7.603 6.890 ( 8.955 0.000 0.000) 8.955 7.006 ( -9.892 0.000 0.000) 9.892 7.075 ( -8.652 0.000 0.000) 8.652 8.034 ( 1.533 0.000 0.000) 1.533 8.107 ( -5.409 0.000 0.000) 5.409 ======================= Grid point 12 (7/84) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 15.005 15.005 0.000) 21.220 0.651 ( 15.645 15.645 0.000) 22.126 1.173 ( 26.875 26.875 0.000) 38.007 2.564 ( 6.795 6.795 0.000) 9.610 2.601 ( 7.775 7.775 0.000) 10.996 3.582 ( -1.494 -1.494 0.000) 2.113 3.888 ( -4.687 -4.687 0.000) 6.628 3.956 ( -5.357 -5.357 0.000) 7.576 4.179 ( 1.423 1.423 0.000) 2.012 4.219 ( 1.152 1.152 0.000) 1.629 4.353 ( -2.901 -2.901 0.000) 4.102 4.871 ( 3.004 3.004 0.000) 4.248 6.236 ( -2.584 -2.584 0.000) 3.654 6.546 ( 1.541 1.541 0.000) 2.179 7.488 ( -5.230 -5.230 0.000) 7.396 7.631 ( 1.136 1.136 0.000) 1.607 8.396 ( -4.629 -4.629 0.000) 6.547 8.662 ( -0.566 -0.566 0.000) 0.800 ======================= Grid point 13 (8/84) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 20.055 8.663 0.000) 21.846 1.031 ( 19.513 9.484 0.000) 21.696 1.795 ( 30.912 14.436 0.000) 34.117 2.578 ( -0.408 13.284 0.000) 13.290 2.970 ( 21.053 -0.938 0.000) 21.073 3.568 ( -0.628 -4.389 0.000) 4.434 3.756 ( -7.153 -2.511 0.000) 7.581 3.842 ( -5.303 -6.623 0.000) 8.484 4.150 ( -2.739 5.336 0.000) 5.998 4.241 ( -6.854 -0.432 0.000) 6.867 4.281 ( 3.322 -1.027 0.000) 3.477 4.917 ( 0.957 3.837 0.000) 3.955 6.258 ( 3.771 -9.508 0.000) 10.229 6.580 ( 2.033 1.270 0.000) 2.397 7.362 ( -6.818 -8.630 0.000) 10.998 7.615 ( -3.099 1.908 0.000) 3.639 8.278 ( -5.986 -1.576 0.000) 6.190 8.605 ( -4.552 3.454 0.000) 5.714 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 21.166 4.864 0.000) 21.717 1.433 ( 18.757 7.147 0.000) 20.072 2.398 ( 25.452 5.944 0.000) 26.137 2.554 ( -2.147 11.387 0.000) 11.587 3.404 ( 19.205 -1.719 0.000) 19.282 3.494 ( -6.833 -3.961 0.000) 7.898 3.664 ( -0.456 -0.941 0.000) 1.046 3.744 ( -3.870 -7.621 0.000) 8.547 4.083 ( -3.538 6.390 0.000) 7.304 4.094 ( -6.800 -0.011 0.000) 6.800 4.347 ( 3.110 -0.487 0.000) 3.148 4.906 ( -2.004 3.120 0.000) 3.708 6.366 ( 6.236 -11.611 0.000) 13.180 6.639 ( 3.715 0.313 0.000) 3.728 7.206 ( -8.172 -11.285 0.000) 13.933 7.493 ( -8.413 0.437 0.000) 8.424 8.175 ( -3.517 3.335 0.000) 4.847 8.486 ( -6.568 6.038 0.000) 8.921 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 16.324 6.105 0.000) 17.428 1.853 ( 20.447 2.157 0.000) 20.561 2.480 ( -5.118 8.937 0.000) 10.298 2.744 ( 4.333 -0.955 0.000) 4.437 3.409 ( 2.053 -1.510 0.000) 2.548 3.643 ( -0.300 -5.224 0.000) 5.232 3.697 ( 3.218 0.546 0.000) 3.264 3.759 ( 8.162 -3.890 0.000) 9.041 3.969 ( -4.989 0.444 0.000) 5.009 4.010 ( -3.296 6.782 0.000) 7.540 4.427 ( 5.178 -0.498 0.000) 5.202 4.837 ( -4.481 1.532 0.000) 4.736 6.507 ( 7.204 -12.152 0.000) 14.127 6.738 ( 5.842 -0.876 0.000) 5.907 7.026 ( -8.934 -12.645 0.000) 15.482 7.287 ( -10.729 -1.228 0.000) 10.799 8.133 ( -0.634 7.417 0.000) 7.444 8.344 ( -6.692 8.064 0.000) 10.479 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 12.862 5.842 0.000) 14.126 2.257 ( 17.174 -0.068 0.000) 17.174 2.338 ( -7.654 6.879 0.000) 10.291 2.606 ( -13.757 -1.718 0.000) 13.864 3.530 ( 5.654 -4.981 0.000) 7.535 3.605 ( -2.322 -6.449 0.000) 6.855 3.805 ( 6.898 4.043 0.000) 7.996 3.860 ( 1.747 0.113 0.000) 1.750 3.893 ( -2.341 1.146 0.000) 2.606 3.935 ( -4.675 5.531 0.000) 7.242 4.567 ( 7.742 -0.819 0.000) 7.785 4.721 ( -6.640 -0.062 0.000) 6.640 6.665 ( 7.987 -12.340 0.000) 14.699 6.840 ( -8.789 -12.689 0.000) 15.436 6.882 ( 7.991 -1.999 0.000) 8.238 7.069 ( -9.916 -2.164 0.000) 10.150 8.148 ( 2.089 9.395 0.000) 9.625 8.221 ( -4.902 9.418 0.000) 10.618 ======================= Grid point 24 (12/84) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 14.539 14.539 0.000) 20.562 1.295 ( 15.125 15.125 0.000) 21.390 2.169 ( 19.814 19.814 0.000) 28.021 2.935 ( 10.338 10.338 0.000) 14.620 2.936 ( 6.791 6.791 0.000) 9.604 3.501 ( -2.227 -2.227 0.000) 3.149 3.671 ( -4.763 -4.763 0.000) 6.735 3.706 ( -6.156 -6.156 0.000) 8.706 4.186 ( -4.511 -4.511 0.000) 6.379 4.245 ( 0.288 0.288 0.000) 0.408 4.257 ( 2.134 2.134 0.000) 3.018 4.983 ( 1.525 1.525 0.000) 2.157 6.127 ( -2.436 -2.436 0.000) 3.445 6.595 ( 0.683 0.683 0.000) 0.966 7.167 ( -9.972 -9.972 0.000) 14.102 7.588 ( -4.716 -4.716 0.000) 6.669 8.254 ( -0.294 -0.294 0.000) 0.415 8.643 ( -0.120 -0.120 0.000) 0.169 ======================= Grid point 25 (13/84) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 17.003 9.158 0.000) 19.312 1.631 ( 16.536 11.359 0.000) 20.062 2.552 ( 15.183 7.829 0.000) 17.082 2.854 ( -5.333 15.882 0.000) 16.754 3.349 ( 18.914 -3.390 0.000) 19.216 3.437 ( -4.243 -1.394 0.000) 4.466 3.596 ( -4.183 -6.029 0.000) 7.338 3.621 ( 1.127 -2.337 0.000) 2.594 4.077 ( -5.386 -1.728 0.000) 5.656 4.200 ( -2.736 4.592 0.000) 5.345 4.335 ( 3.566 -0.533 0.000) 3.605 4.965 ( -3.096 1.748 0.000) 3.555 6.145 ( 3.487 -8.411 0.000) 9.105 6.623 ( 2.189 -1.242 0.000) 2.517 6.954 ( -10.388 -12.582 0.000) 16.316 7.430 ( -9.770 -6.036 0.000) 11.484 8.268 ( 1.472 5.206 0.000) 5.410 8.605 ( -3.194 4.592 0.000) 5.593 ======================= Grid point 26 (14/84) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 17.101 4.676 0.000) 17.729 1.965 ( 15.285 9.159 0.000) 17.819 2.712 ( -8.293 11.993 0.000) 14.581 2.715 ( -0.735 -1.750 0.000) 1.898 3.389 ( 0.906 -0.473 0.000) 1.023 3.530 ( -2.228 -4.885 0.000) 5.369 3.680 ( 11.893 -3.724 0.000) 12.462 3.706 ( 6.291 0.692 0.000) 6.329 3.983 ( -3.237 0.843 0.000) 3.345 4.137 ( -3.233 5.342 0.000) 6.244 4.416 ( 4.730 -0.580 0.000) 4.766 4.865 ( -6.271 0.620 0.000) 6.302 6.246 ( 5.896 -11.710 0.000) 13.111 6.692 ( 4.539 -2.974 0.000) 5.427 6.741 ( -9.872 -14.099 0.000) 17.212 7.208 ( -11.027 -5.861 0.000) 12.488 8.308 ( 2.239 8.596 0.000) 8.883 8.523 ( -4.346 8.120 0.000) 9.210 ======================= Grid point 27 (15/84) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( 12.826 8.248 0.000) 15.249 2.265 ( 15.244 1.036 0.000) 15.280 2.515 ( -10.380 9.143 0.000) 13.832 2.565 ( -11.648 -1.902 0.000) 11.802 3.442 ( 2.911 -3.335 0.000) 4.427 3.491 ( -1.855 -4.382 0.000) 4.758 3.828 ( 3.414 -0.655 0.000) 3.476 3.829 ( 2.950 -2.161 0.000) 3.657 3.968 ( 2.737 5.085 0.000) 5.775 4.060 ( -4.412 5.730 0.000) 7.232 4.546 ( 7.670 -1.203 0.000) 7.763 4.714 ( -7.997 -0.787 0.000) 8.036 6.383 ( 7.215 -13.538 0.000) 15.340 6.548 ( -8.629 -14.377 0.000) 16.768 6.814 ( 7.166 -4.220 0.000) 8.316 6.990 ( -9.667 -5.128 0.000) 10.943 8.362 ( 3.017 10.216 0.000) 10.652 8.435 ( -3.988 10.072 0.000) 10.833 ======================= Grid point 36 (16/84) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 11.877 11.877 0.000) 16.796 1.890 ( 13.146 13.146 0.000) 18.591 2.679 ( 3.497 3.497 0.000) 4.946 3.064 ( -1.270 -1.270 0.000) 1.796 3.363 ( 9.592 9.592 0.000) 13.566 3.407 ( -2.156 -2.156 0.000) 3.049 3.505 ( -2.891 -2.891 0.000) 4.089 3.626 ( 3.799 3.799 0.000) 5.373 4.032 ( -2.166 -2.166 0.000) 3.064 4.257 ( 0.472 0.472 0.000) 0.668 4.341 ( 1.707 1.707 0.000) 2.414 4.954 ( -3.059 -3.059 0.000) 4.326 6.039 ( -1.831 -1.831 0.000) 2.589 6.606 ( -0.015 -0.015 0.000) 0.021 6.694 ( -12.086 -12.086 0.000) 17.092 7.265 ( -9.354 -9.354 0.000) 13.228 8.377 ( 5.005 5.005 0.000) 7.078 8.664 ( 1.149 1.149 0.000) 1.625 ======================= Grid point 37 (17/84) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( 12.767 7.100 0.000) 14.609 2.165 ( 13.046 9.744 0.000) 16.283 2.677 ( -3.793 -1.909 0.000) 4.247 2.909 ( -10.331 5.090 0.000) 11.517 3.370 ( -0.642 -1.626 0.000) 1.748 3.457 ( -1.676 -2.047 0.000) 2.645 3.626 ( 11.526 -0.403 0.000) 11.533 3.743 ( 5.751 2.829 0.000) 6.409 4.011 ( 0.894 2.244 0.000) 2.415 4.233 ( -2.242 3.970 0.000) 4.559 4.402 ( 4.002 -0.825 0.000) 4.086 4.846 ( -6.960 -2.746 0.000) 7.482 6.052 ( 2.573 -6.693 0.000) 7.170 6.459 ( -10.317 -12.638 0.000) 16.315 6.632 ( 2.661 -2.402 0.000) 3.584 7.060 ( -9.882 -7.968 0.000) 12.695 8.472 ( 4.157 7.026 0.000) 8.164 8.660 ( -1.372 4.810 0.000) 5.001 ======================= Grid point 38 (18/84) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.307 ( 11.933 3.079 0.000) 12.324 2.426 ( 11.663 7.351 0.000) 13.786 2.537 ( -8.728 -0.658 0.000) 8.753 2.678 ( -11.563 5.765 0.000) 12.921 3.384 ( 1.621 -2.527 0.000) 3.002 3.422 ( -1.796 -2.523 0.000) 3.097 3.791 ( 4.159 -0.953 0.000) 4.267 3.817 ( 1.176 -0.030 0.000) 1.176 4.078 ( 4.741 5.370 0.000) 7.164 4.171 ( -3.776 5.024 0.000) 6.285 4.515 ( 6.998 -1.889 0.000) 7.248 4.681 ( -8.426 -2.561 0.000) 8.807 6.134 ( 5.248 -9.970 0.000) 11.266 6.270 ( -7.822 -11.918 0.000) 14.255 6.719 ( 5.717 -4.510 0.000) 7.282 6.868 ( -8.391 -6.312 0.000) 10.500 8.551 ( 3.442 7.748 0.000) 8.478 8.616 ( -2.722 7.057 0.000) 7.564 ======================= Grid point 48 (19/84) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 8.522 8.522 0.000) 12.052 2.363 ( 9.283 9.283 0.000) 13.128 2.629 ( -2.966 -2.966 0.000) 4.195 2.895 ( -5.393 -5.393 0.000) 7.627 3.335 ( -1.221 -1.221 0.000) 1.727 3.420 ( -2.106 -2.106 0.000) 2.978 3.695 ( 6.045 6.045 0.000) 8.549 3.802 ( 2.356 2.356 0.000) 3.331 4.086 ( 4.747 4.747 0.000) 6.713 4.298 ( 1.493 1.493 0.000) 2.112 4.390 ( 0.668 0.668 0.000) 0.944 4.751 ( -6.122 -6.122 0.000) 8.658 5.967 ( -1.639 -1.639 0.000) 2.317 6.226 ( -9.660 -9.660 0.000) 13.661 6.605 ( 0.029 0.029 0.000) 0.042 6.891 ( -8.008 -8.008 0.000) 11.325 8.597 ( 4.992 4.992 0.000) 7.060 8.724 ( 1.448 1.448 0.000) 2.048 ======================= Grid point 49 (20/84) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( 8.187 4.612 0.000) 9.397 2.538 ( -5.091 0.658 0.000) 5.134 2.554 ( 8.231 4.760 0.000) 9.508 2.739 ( -8.701 0.205 0.000) 8.703 3.333 ( 1.114 -2.177 0.000) 2.446 3.372 ( -2.291 -2.480 0.000) 3.376 3.806 ( 3.580 2.314 0.000) 4.263 3.834 ( 0.525 1.576 0.000) 1.661 4.190 ( 4.765 5.252 0.000) 7.091 4.273 ( -3.078 4.808 0.000) 5.709 4.463 ( 5.758 -3.076 0.000) 6.528 4.606 ( -7.403 -4.620 0.000) 8.726 5.975 ( 2.304 -5.293 0.000) 5.773 6.062 ( -6.022 -7.957 0.000) 9.979 6.639 ( 3.286 -2.907 0.000) 4.387 6.740 ( -6.248 -5.656 0.000) 8.428 8.681 ( 3.103 4.789 0.000) 5.706 8.726 ( -1.125 3.581 0.000) 3.754 ======================= Grid point 60 (21/84) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 4.101 4.101 0.000) 5.800 2.541 ( -1.035 -1.035 0.000) 1.464 2.634 ( 3.430 3.430 0.000) 4.850 2.704 ( -3.014 -3.014 0.000) 4.263 3.305 ( -0.268 -0.268 0.000) 0.379 3.324 ( -1.855 -1.855 0.000) 2.623 3.859 ( 1.922 1.922 0.000) 2.718 3.867 ( 1.064 1.064 0.000) 1.505 4.292 ( 4.514 4.514 0.000) 6.383 4.361 ( 1.083 1.083 0.000) 1.532 4.403 ( 0.092 0.092 0.000) 0.130 4.497 ( -5.534 -5.534 0.000) 7.827 5.912 ( -0.804 -0.804 0.000) 1.137 5.941 ( -3.600 -3.600 0.000) 5.092 6.608 ( 0.070 0.070 0.000) 0.099 6.644 ( -3.316 -3.316 0.000) 4.690 8.752 ( 2.073 2.073 0.000) 2.932 8.768 ( 0.570 0.570 0.000) 0.806 ======================= Grid point 121 (22/84) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 0.000 0.000 19.700) 19.700 0.405 ( 0.000 0.000 19.700) 19.700 0.753 ( 0.000 0.000 37.544) 37.544 2.375 ( 0.000 0.000 -3.964) 3.964 2.375 ( 0.000 0.000 -3.964) 3.964 3.607 ( 0.000 0.000 -0.720) 0.720 3.607 ( -0.000 0.000 -0.720) 0.720 3.851 ( 0.000 0.000 -14.286) 14.286 4.157 ( 0.000 0.000 0.774) 0.774 4.157 ( 0.000 0.000 0.774) 0.774 4.803 ( 0.000 0.000 0.338) 0.338 5.765 ( 0.000 0.000 4.862) 4.862 6.303 ( 0.000 0.000 -0.008) 0.008 6.303 ( 0.000 0.000 -0.008) 0.008 6.502 ( 0.000 0.000 0.109) 0.109 7.596 ( 0.000 0.000 -0.044) 0.044 7.596 ( 0.000 0.000 -0.044) 0.044 10.079 ( 0.000 0.000 0.299) 0.299 ======================= Grid point 122 (23/84) ======================= q-point: ( 0.09 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 12.826 0.000 12.877) 18.175 0.616 ( 16.665 0.000 12.462) 20.809 1.135 ( 29.229 0.000 23.481) 37.493 2.385 ( 0.883 0.000 -3.549) 3.657 2.536 ( 14.238 0.000 -4.501) 14.933 3.610 ( 0.335 0.000 -1.030) 1.083 3.722 ( 5.719 0.000 -11.970) 13.265 3.807 ( -3.822 0.000 -12.251) 12.834 4.113 ( -3.521 0.000 0.405) 3.545 4.136 ( -1.977 0.000 0.868) 2.159 4.824 ( 1.105 0.000 0.450) 1.193 5.003 ( -22.451 0.000 26.618) 34.822 6.331 ( 2.695 0.000 -0.001) 2.695 6.512 ( 1.103 0.000 0.206) 1.122 7.392 ( 38.633 0.000 -34.383) 51.718 7.572 ( -2.264 0.000 -0.040) 2.264 7.598 ( 1.286 0.000 -1.157) 1.731 9.514 ( -34.792 0.000 24.423) 42.508 ======================= Grid point 123 (24/84) ======================= q-point: ( 0.18 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 19.813 0.000 1.948) 19.908 1.001 ( 19.265 0.000 6.802) 20.431 1.796 ( 32.289 0.000 13.206) 34.885 2.407 ( 0.976 0.000 -2.487) 2.672 2.894 ( 18.012 0.000 -7.882) 19.661 3.620 ( 0.576 0.000 -1.769) 1.861 3.712 ( -3.664 0.000 -7.447) 8.299 3.788 ( 0.517 0.000 -10.821) 10.833 4.030 ( -4.386 0.000 -1.894) 4.778 4.076 ( -3.684 0.000 1.084) 3.840 4.710 ( -7.158 0.000 19.490) 20.763 4.866 ( 0.384 0.000 0.275) 0.472 6.414 ( 5.179 0.000 0.016) 5.179 6.547 ( 2.204 0.000 0.519) 2.264 7.503 ( -4.385 0.000 -0.029) 4.385 7.543 ( -3.019 0.000 0.045) 3.019 7.905 ( 11.368 0.000 -21.000) 23.879 8.907 ( -23.863 0.000 17.728) 29.728 ======================= Grid point 124 (25/84) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 21.327 0.000 -3.282) 21.578 1.396 ( 18.395 0.000 3.887) 18.801 2.407 ( 24.144 0.000 4.256) 24.516 2.416 ( -0.373 0.000 -1.233) 1.288 3.184 ( 8.601 0.000 -12.881) 15.489 3.635 ( 0.903 0.000 -2.419) 2.582 3.725 ( 6.429 0.000 2.760) 6.996 3.774 ( -1.366 0.000 -5.388) 5.558 3.937 ( -3.987 0.000 -3.992) 5.642 3.987 ( -4.801 0.000 1.223) 4.954 4.611 ( -2.951 0.000 15.543) 15.821 4.858 ( -1.244 0.000 -0.759) 1.457 6.544 ( 7.188 0.000 0.034) 7.188 6.604 ( 3.382 0.000 0.505) 3.419 7.392 ( -6.233 0.000 -0.013) 6.233 7.433 ( -7.682 0.000 1.085) 7.758 8.014 ( 1.009 0.000 -9.456) 9.510 8.500 ( -15.598 0.000 6.056) 16.732 ======================= Grid point 125 (26/84) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 20.493 0.000 -6.400) 21.469 1.756 ( 15.975 0.000 2.135) 16.117 2.379 ( -3.463 0.000 -0.250) 3.472 2.667 ( -0.576 0.000 -10.428) 10.444 3.376 ( 12.525 0.000 -0.868) 12.555 3.661 ( 1.677 0.000 -2.349) 2.886 3.736 ( -2.229 0.000 -3.138) 3.849 3.841 ( 0.570 0.000 -5.572) 5.601 3.883 ( -5.023 0.000 0.958) 5.114 3.955 ( 6.971 0.000 8.886) 11.294 4.582 ( 0.424 0.000 10.654) 10.663 4.815 ( -2.917 0.000 -0.293) 2.932 6.691 ( 5.049 0.000 0.101) 5.050 6.708 ( 8.480 0.000 0.041) 8.481 7.233 ( -10.929 0.000 0.924) 10.968 7.246 ( -7.693 0.000 0.005) 7.693 8.005 ( -0.820 0.000 -3.787) 3.875 8.241 ( -9.717 0.000 -0.570) 9.734 ======================= Grid point 126 (27/84) ======================= q-point: ( 0.45 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 12.324 0.000 1.049) 12.369 2.156 ( 18.119 0.000 -9.245) 20.341 2.263 ( -7.831 0.000 0.384) 7.841 2.491 ( -13.575 0.000 -12.121) 18.199 3.602 ( 6.693 0.000 -3.212) 7.424 3.684 ( -2.668 0.000 -4.192) 4.969 3.708 ( 2.966 0.000 -1.343) 3.256 3.785 ( -4.293 0.000 0.025) 4.293 3.905 ( 6.291 0.000 4.432) 7.696 4.018 ( -2.203 0.000 10.103) 10.340 4.637 ( 4.531 0.000 4.917) 6.686 4.737 ( -4.496 0.000 1.397) 4.708 6.821 ( 7.560 0.000 -0.232) 7.564 6.891 ( 8.950 0.000 0.036) 8.950 7.007 ( -10.245 0.000 0.086) 10.246 7.075 ( -8.644 0.000 0.023) 8.644 8.009 ( 1.638 0.000 -2.372) 2.883 8.083 ( -5.539 0.000 -2.220) 5.967 ======================= Grid point 133 (28/84) ======================= q-point: ( 0.09 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 11.544 11.544 7.764) 18.078 0.768 ( 13.334 13.334 10.488) 21.578 1.390 ( 21.840 21.840 17.826) 35.661 2.521 ( 6.674 6.674 -4.150) 10.310 2.559 ( 7.588 7.588 -3.930) 11.428 3.584 ( -1.015 -1.015 0.269) 1.461 3.755 ( -2.438 -2.438 -12.959) 13.410 3.798 ( 2.224 2.224 -11.941) 12.349 4.021 ( -5.362 -5.362 0.644) 7.610 4.179 ( 1.062 1.062 -0.022) 1.502 4.813 ( -4.347 -4.347 10.882) 12.499 4.907 ( -3.047 -3.047 12.422) 13.149 6.240 ( -2.457 -2.457 0.398) 3.497 6.546 ( 1.537 1.537 0.005) 2.173 7.487 ( -5.234 -5.234 -0.058) 7.402 7.613 ( 4.201 4.201 -5.467) 8.074 7.749 ( 17.009 17.009 -24.010) 33.986 9.246 ( -20.342 -20.342 23.191) 36.951 ======================= Grid point 134 (29/84) ======================= q-point: ( 0.18 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 17.855 8.315 0.968) 19.719 1.104 ( 17.809 9.379 6.844) 21.259 1.925 ( 27.248 11.694 10.276) 31.381 2.550 ( 0.554 12.903 -2.579) 13.170 2.890 ( 17.614 -0.219 -7.093) 18.989 3.577 ( 0.130 -2.782 0.583) 2.845 3.675 ( -3.435 -3.322 -7.062) 8.527 3.830 ( 0.150 2.534 -9.686) 10.013 3.911 ( -5.021 -6.459 -1.901) 8.399 4.173 ( -1.702 4.532 -0.716) 4.893 4.676 ( -6.006 -3.249 18.266) 19.501 4.905 ( 0.132 3.025 -0.632) 3.093 6.263 ( 3.745 -9.313 0.444) 10.047 6.581 ( 2.063 1.168 0.097) 2.373 7.362 ( -6.770 -8.677 -0.014) 11.005 7.620 ( -2.386 2.461 0.461) 3.458 8.023 ( 7.726 8.555 -15.798) 19.556 8.831 ( -17.988 -6.389 13.164) 23.187 ======================= Grid point 135 (30/84) ======================= q-point: ( 0.27 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 19.855 5.161 -3.192) 20.762 1.478 ( 17.679 7.447 4.189) 19.635 2.429 ( 17.073 3.266 -0.328) 17.386 2.559 ( 1.729 11.730 1.106) 11.908 3.184 ( 9.351 0.291 -10.970) 14.418 3.588 ( 0.782 -3.223 -1.170) 3.517 3.689 ( 6.393 -3.608 2.987) 7.925 3.792 ( -3.726 -3.519 3.488) 6.200 3.840 ( -1.189 0.070 -10.641) 10.707 4.111 ( -4.031 6.574 -0.947) 7.769 4.587 ( -2.637 -2.307 14.890) 15.297 4.886 ( -2.019 2.245 -1.759) 3.494 6.370 ( 6.205 -11.565 0.388) 13.130 6.638 ( 3.560 0.211 -0.026) 3.566 7.206 ( -8.136 -11.379 0.076) 13.989 7.510 ( -8.205 1.085 1.566) 8.423 8.102 ( 1.092 6.977 -6.282) 9.451 8.521 ( -11.868 2.027 2.663) 12.330 ======================= Grid point 136 (31/84) ======================= q-point: ( 0.36 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( 19.146 2.640 -5.793) 20.177 1.828 ( 15.781 6.420 2.211) 17.180 2.472 ( -4.224 7.992 -1.212) 9.121 2.658 ( -1.857 -0.351 -9.291) 9.481 3.371 ( 10.072 -0.334 -0.701) 10.102 3.608 ( 0.862 -3.436 -1.778) 3.963 3.733 ( -0.346 -2.576 2.151) 3.374 3.814 ( 0.868 1.281 -9.581) 9.705 3.891 ( 6.632 -1.571 8.977) 11.271 4.026 ( -3.051 6.045 0.233) 6.776 4.564 ( 0.674 -1.641 10.150) 10.304 4.824 ( -3.822 0.741 -1.206) 4.075 6.510 ( 7.118 -12.186 0.293) 14.116 6.733 ( 5.687 -0.959 -0.388) 5.781 7.027 ( -8.961 -12.754 0.090) 15.588 7.299 ( -11.250 -0.894 1.165) 11.345 8.109 ( 0.166 8.427 -2.493) 8.790 8.322 ( -7.625 6.959 -1.939) 10.504 ======================= Grid point 137 (32/84) ======================= q-point: ( 0.45 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 12.623 5.246 0.200) 13.671 2.164 ( 16.593 1.310 -7.558) 18.281 2.340 ( -8.266 6.708 0.016) 10.646 2.483 ( -12.824 -0.436 -10.771) 16.753 3.527 ( 4.457 -4.778 -1.167) 6.637 3.592 ( -2.191 -5.063 -1.498) 5.716 3.799 ( 3.656 4.652 -2.049) 6.262 3.837 ( 0.676 2.222 -1.655) 2.852 3.933 ( 2.134 2.787 3.992) 5.316 4.011 ( -1.793 -0.116 8.486) 8.674 4.622 ( 4.638 -1.374 4.553) 6.643 4.730 ( -5.133 -0.696 0.732) 5.232 6.666 ( 7.894 -12.319 0.098) 14.631 6.840 ( -8.796 -12.695 0.022) 15.444 6.877 ( 8.092 -2.108 -0.449) 8.374 7.070 ( -10.360 -2.118 0.108) 10.575 8.127 ( 1.889 9.637 -2.011) 10.024 8.194 ( -4.668 9.252 -2.422) 10.642 ======================= Grid point 145 (33/84) ======================= q-point: ( 0.18 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 13.799 13.799 -1.086) 19.544 1.360 ( 14.475 14.475 6.173) 21.381 2.231 ( 16.048 16.048 3.628) 22.984 2.881 ( 9.784 9.784 -5.107) 14.750 2.891 ( 7.547 7.547 -2.967) 11.078 3.532 ( -1.285 -1.285 2.776) 3.318 3.594 ( -3.646 -3.646 -4.213) 6.659 3.778 ( -5.431 -5.431 2.113) 7.966 3.874 ( 0.983 0.983 -12.220) 12.299 4.241 ( 1.799 1.799 -1.506) 2.956 4.589 ( -4.514 -4.514 16.554) 17.742 4.952 ( 0.697 0.697 -2.820) 2.987 6.133 ( -2.451 -2.451 0.635) 3.523 6.596 ( 0.710 0.710 0.090) 1.008 7.166 ( -9.963 -9.963 -0.052) 14.090 7.609 ( -3.970 -3.970 1.986) 5.956 8.173 ( 5.244 5.244 -6.917) 10.141 8.689 ( -6.389 -6.389 3.568) 9.714 ======================= Grid point 146 (34/84) ======================= q-point: ( 0.27 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 16.147 9.384 -3.169) 18.943 1.680 ( 15.738 11.393 4.647) 19.977 2.513 ( 9.146 3.987 -6.014) 11.650 2.864 ( -2.509 16.198 1.070) 16.426 3.207 ( 11.489 1.550 -6.501) 13.291 3.529 ( 0.787 -2.101 0.591) 2.321 3.583 ( 4.160 -5.575 4.978) 8.554 3.692 ( -1.805 -3.890 1.205) 4.455 3.885 ( 0.343 2.174 -7.631) 7.942 4.235 ( -2.471 5.231 -1.377) 5.947 4.517 ( -1.821 -4.188 13.320) 14.081 4.925 ( -3.093 0.833 -3.821) 4.986 6.150 ( 3.338 -8.400 0.443) 9.049 6.623 ( 2.080 -1.150 0.021) 2.377 6.953 ( -10.371 -12.596 -0.017) 16.316 7.457 ( -10.034 -5.868 2.531) 11.896 8.250 ( 2.665 6.643 -1.968) 7.423 8.576 ( -4.678 2.800 -2.524) 6.008 ======================= Grid point 147 (35/84) ======================= q-point: ( 0.36 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( 16.070 5.315 -5.159) 17.695 1.999 ( 14.679 9.413 3.038) 17.700 2.573 ( -2.794 -0.368 -11.026) 11.381 2.756 ( -7.937 10.837 1.325) 13.498 3.362 ( 4.706 -0.752 -1.549) 5.011 3.540 ( -0.996 -2.993 1.143) 3.355 3.689 ( 6.971 -0.879 2.510) 7.461 3.788 ( 7.431 -3.458 1.106) 8.270 3.905 ( 2.212 2.811 -0.345) 3.593 4.155 ( -4.519 5.977 -0.564) 7.514 4.515 ( 1.549 -2.980 8.315) 8.967 4.833 ( -5.451 -0.209 -3.025) 6.238 6.248 ( 5.784 -11.756 0.181) 13.103 6.689 ( 4.398 -2.818 -0.262) 5.230 6.741 ( -9.875 -14.114 -0.005) 17.225 7.223 ( -11.738 -5.901 1.428) 13.215 8.298 ( 2.105 8.928 -1.068) 9.235 8.485 ( -4.123 7.733 -3.515) 9.442 ======================= Grid point 148 (36/84) ======================= q-point: ( 0.45 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( 13.845 1.996 -7.307) 15.781 2.283 ( 12.001 8.116 1.272) 14.544 2.439 ( -8.771 0.569 -8.771) 12.417 2.550 ( -11.281 8.401 0.963) 14.098 3.440 ( 3.190 -3.457 -0.352) 4.717 3.499 ( -2.508 -3.645 0.613) 4.467 3.843 ( 5.147 0.035 2.755) 5.838 3.870 ( 1.456 -0.028 -1.197) 1.884 3.979 ( 3.877 2.782 4.188) 6.349 4.065 ( -4.139 4.829 0.625) 6.391 4.584 ( 5.008 -2.200 3.353) 6.416 4.708 ( -6.371 -1.484 -0.647) 6.573 6.383 ( 7.165 -13.585 0.026) 15.359 6.548 ( -8.628 -14.399 -0.018) 16.786 6.810 ( 7.260 -4.065 -0.343) 8.327 6.992 ( -10.138 -5.064 0.206) 11.334 8.344 ( 2.505 10.257 -1.678) 10.691 8.406 ( -3.418 9.987 -2.714) 10.899 ======================= Grid point 157 (37/84) ======================= q-point: ( 0.27 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( 11.681 11.681 -3.558) 16.898 1.935 ( 12.752 12.752 4.320) 18.545 2.569 ( 1.070 1.070 -10.714) 10.820 3.114 ( 0.276 0.276 4.805) 4.821 3.239 ( 5.555 5.555 -7.300) 10.724 3.514 ( -0.402 -0.402 2.084) 2.161 3.525 ( 2.277 2.277 6.569) 7.316 3.659 ( 1.922 1.922 1.129) 2.943 3.924 ( 1.792 1.792 -4.702) 5.342 4.315 ( 1.598 1.598 -2.449) 3.332 4.431 ( -2.912 -2.912 11.645) 12.352 4.902 ( -3.120 -3.120 -4.942) 6.625 6.043 ( -1.941 -1.941 0.357) 2.768 6.608 ( -0.004 -0.004 0.139) 0.139 6.694 ( -12.084 -12.084 -0.020) 17.090 7.288 ( -9.806 -9.806 2.162) 14.036 8.372 ( 5.091 5.091 -0.558) 7.222 8.619 ( 1.082 1.082 -4.202) 4.472 ======================= Grid point 158 (38/84) ======================= q-point: ( 0.36 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 12.098 7.447 -4.556) 14.919 2.200 ( 12.586 9.592 3.305) 16.166 2.548 ( -3.261 -1.317 -11.179) 11.720 2.957 ( -10.844 5.816 3.675) 12.843 3.332 ( 2.229 -1.776 -2.909) 4.073 3.489 ( -2.011 -1.826 2.660) 3.802 3.675 ( 9.672 -0.533 4.223) 10.567 3.766 ( 6.105 2.238 1.825) 6.753 3.974 ( 3.386 3.838 -1.624) 5.370 4.268 ( -4.495 4.898 0.365) 6.658 4.445 ( 3.053 -3.685 5.168) 7.043 4.803 ( -6.054 -2.852 -4.042) 7.818 6.053 ( 2.450 -6.743 0.105) 7.175 6.459 ( -10.331 -12.653 -0.032) 16.335 6.633 ( 2.598 -2.250 0.064) 3.438 7.073 ( -10.385 -8.154 1.153) 13.255 8.464 ( 3.785 6.905 -0.830) 7.918 8.619 ( -0.928 4.917 -3.789) 6.276 ======================= Grid point 159 (39/84) ======================= q-point: ( 0.45 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 10.722 3.794 -6.318) 13.010 2.422 ( -3.755 2.844 -6.758) 8.238 2.469 ( 8.322 4.824 0.546) 9.635 2.714 ( -12.091 5.943 2.922) 13.786 3.380 ( 2.677 -2.483 -0.249) 3.660 3.439 ( -2.746 -2.375 1.491) 3.925 3.830 ( 4.242 -1.111 3.372) 5.532 3.851 ( 1.778 -0.202 2.677) 3.220 4.068 ( 5.132 5.108 -0.417) 7.253 4.171 ( -4.742 5.118 -0.379) 6.987 4.533 ( 5.432 -2.740 1.740) 6.328 4.665 ( -6.889 -2.739 -1.509) 7.566 6.134 ( 5.210 -10.007 -0.053) 11.283 6.269 ( -7.837 -11.946 -0.066) 14.287 6.720 ( 5.770 -4.306 0.026) 7.200 6.871 ( -8.682 -6.220 0.355) 10.686 8.533 ( 2.901 7.652 -1.720) 8.362 8.586 ( -2.160 7.065 -2.799) 7.900 ======================= Grid point 169 (40/84) ======================= q-point: ( 0.36 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( 8.403 8.403 -4.500) 12.707 2.392 ( 8.893 8.893 2.727) 12.869 2.520 ( -1.749 -1.749 -9.573) 9.887 2.946 ( -5.970 -5.970 4.263) 9.458 3.311 ( -0.076 -0.076 -2.135) 2.138 3.449 ( -2.502 -2.502 2.513) 4.340 3.727 ( 5.269 5.269 3.025) 8.042 3.828 ( 2.774 2.774 2.472) 4.637 4.069 ( 5.228 5.228 -1.177) 7.487 4.365 ( 0.717 0.717 -2.185) 2.409 4.365 ( -0.156 -0.156 5.300) 5.305 4.716 ( -5.342 -5.342 -3.285) 8.238 5.967 ( -1.714 -1.714 -0.028) 2.424 6.225 ( -9.688 -9.688 -0.074) 13.702 6.608 ( 0.098 0.098 0.273) 0.307 6.899 ( -8.172 -8.172 0.792) 11.585 8.584 ( 4.672 4.672 -1.257) 6.726 8.688 ( 1.744 1.744 -3.388) 4.191 ======================= Grid point 170 (41/84) ======================= q-point: ( 0.45 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( 7.431 5.180 -5.293) 10.491 2.458 ( -4.516 1.717 -7.198) 8.669 2.577 ( 9.137 4.284 2.228) 10.335 2.774 ( -9.478 -0.206 2.942) 9.926 3.332 ( 2.030 -2.078 -0.168) 2.910 3.388 ( -3.088 -2.713 1.445) 4.357 3.834 ( 3.739 1.713 2.514) 4.820 3.865 ( 0.511 1.296 2.780) 3.110 4.179 ( 5.079 5.395 -0.959) 7.472 4.277 ( -4.413 5.130 -0.087) 6.768 4.468 ( 5.483 -3.562 0.677) 6.573 4.592 ( -6.260 -4.228 -1.214) 7.651 5.974 ( 2.278 -5.337 -0.135) 5.804 6.060 ( -6.045 -7.994 -0.131) 10.023 6.643 ( 3.338 -2.759 0.378) 4.347 6.745 ( -6.352 -5.579 0.526) 8.470 8.660 ( 2.709 4.639 -1.961) 5.719 8.697 ( -0.746 3.652 -2.723) 4.616 ======================= Grid point 181 (42/84) ======================= q-point: ( 0.45 0.45 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( 4.204 4.204 -4.660) 7.554 2.482 ( -0.113 -0.113 -5.407) 5.409 2.649 ( 3.228 3.228 1.408) 4.778 2.725 ( -3.702 -3.702 1.852) 5.553 3.307 ( -0.027 -0.027 0.149) 0.154 3.332 ( -2.277 -2.277 0.792) 3.316 3.879 ( 1.850 1.850 1.918) 3.244 3.891 ( 0.705 0.705 2.212) 2.427 4.287 ( 4.940 4.940 -0.610) 7.012 4.382 ( 0.160 0.160 -2.105) 2.118 4.387 ( 0.653 0.653 2.381) 2.553 4.493 ( -5.127 -5.127 -0.227) 7.254 5.910 ( -0.822 -0.822 -0.201) 1.179 5.939 ( -3.623 -3.623 -0.194) 5.127 6.614 ( 0.131 0.131 0.581) 0.610 6.651 ( -3.299 -3.299 0.622) 4.706 8.728 ( 1.920 1.920 -2.261) 3.533 8.741 ( 0.692 0.692 -2.534) 2.716 ======================= Grid point 242 (43/84) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 0.000 0.000 15.883) 15.883 0.764 ( 0.000 0.000 15.883) 15.883 1.479 ( 0.000 0.000 35.194) 35.194 2.270 ( -0.000 -0.000 -6.183) 6.183 2.270 ( 0.000 0.000 -6.183) 6.183 3.471 ( -0.000 -0.000 -23.016) 23.016 3.591 ( -0.000 -0.000 -0.772) 0.772 3.591 ( 0.000 0.000 -0.772) 0.772 4.175 ( 0.000 -0.000 0.874) 0.874 4.175 ( -0.000 -0.000 0.874) 0.874 4.812 ( 0.000 0.000 0.484) 0.484 5.870 ( 0.000 0.000 4.964) 4.964 6.303 ( 0.000 0.000 -0.010) 0.010 6.303 ( 0.000 0.000 -0.010) 0.010 6.505 ( -0.000 -0.000 0.136) 0.136 7.595 ( 0.000 0.000 -0.054) 0.054 7.595 ( 0.000 0.000 -0.054) 0.054 10.086 ( 0.000 0.000 0.373) 0.373 ======================= Grid point 243 (44/84) ======================= q-point: ( 0.09 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 7.319 0.000 18.075) 19.501 0.884 ( 10.695 0.000 13.107) 16.917 1.617 ( 13.976 0.000 22.555) 26.534 2.290 ( 1.884 0.000 -5.558) 5.868 2.433 ( 13.833 0.000 -4.008) 14.402 3.461 ( -0.437 0.000 -19.815) 19.820 3.587 ( -0.298 0.000 -1.113) 1.152 3.617 ( 2.185 0.000 -2.892) 3.625 4.127 ( -4.178 0.000 0.781) 4.250 4.156 ( -1.807 0.000 0.959) 2.045 4.824 ( 0.860 0.000 -0.080) 0.863 5.371 ( -22.421 0.000 11.970) 25.416 6.331 ( 2.711 0.000 -0.001) 2.711 6.518 ( 1.480 0.000 0.320) 1.515 6.978 ( 35.720 0.000 -11.137) 37.416 7.571 ( -2.255 0.000 -0.050) 2.256 7.595 ( -0.099 0.000 0.077) 0.125 9.772 ( -26.361 0.000 6.062) 27.049 ======================= Grid point 244 (45/84) ======================= q-point: ( 0.18 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 11.155 0.000 14.624) 18.393 1.164 ( 15.236 0.000 8.633) 17.512 2.006 ( 20.283 0.000 3.470) 20.578 2.340 ( 2.561 0.000 -3.936) 4.696 2.755 ( 15.621 0.000 -2.050) 15.755 3.477 ( 2.281 0.000 -13.118) 13.315 3.581 ( -0.285 0.000 -1.928) 1.949 3.686 ( 5.217 0.000 -2.496) 5.783 4.019 ( -5.854 0.000 -0.026) 5.854 4.100 ( -3.500 0.000 1.125) 3.676 4.833 ( -0.303 0.000 -0.610) 0.681 5.047 ( -10.116 0.000 11.477) 15.299 6.414 ( 5.201 0.000 0.020) 5.201 6.559 ( 2.414 0.000 0.646) 2.499 7.502 ( -4.369 0.000 -0.036) 4.369 7.514 ( 8.982 0.000 -5.289) 10.424 7.613 ( 7.935 0.000 -6.050) 9.979 9.157 ( -29.961 0.000 7.999) 31.011 ======================= Grid point 245 (46/84) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 15.227 0.000 6.037) 16.381 1.492 ( 15.830 0.000 5.185) 16.657 2.327 ( 8.362 0.000 -14.012) 16.317 2.382 ( 1.138 0.000 -1.984) 2.288 3.082 ( 16.329 0.000 3.436) 16.686 3.544 ( 4.119 0.000 -8.164) 9.144 3.581 ( 0.509 0.000 -2.637) 2.686 3.860 ( 7.613 0.000 2.865) 8.135 3.901 ( -1.682 0.000 -0.955) 1.934 4.012 ( -4.879 0.000 1.147) 5.012 4.805 ( -2.371 0.000 1.142) 2.632 4.902 ( -4.565 0.000 7.827) 9.061 6.544 ( 7.203 0.000 0.042) 7.203 6.616 ( 3.105 0.000 0.607) 3.164 7.392 ( -6.213 0.000 -0.016) 6.213 7.461 ( -7.100 0.000 1.600) 7.278 7.831 ( 6.852 0.000 -8.209) 10.693 8.598 ( -22.749 0.000 3.563) 23.027 ======================= Grid point 246 (47/84) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 15.852 0.000 -1.572) 15.930 1.808 ( 14.325 0.000 2.835) 14.603 2.360 ( -3.762 0.000 -18.549) 18.927 2.371 ( -2.485 0.000 -0.459) 2.527 3.366 ( 8.706 0.000 -2.698) 9.114 3.609 ( 2.295 0.000 -2.541) 3.424 3.658 ( 2.631 0.000 -1.221) 2.901 3.818 ( 4.630 0.000 2.349) 5.192 3.901 ( -5.661 0.000 0.764) 5.712 4.123 ( 10.198 0.000 6.278) 11.975 4.745 ( -2.820 0.000 3.746) 4.688 4.831 ( -2.813 0.000 3.394) 4.409 6.693 ( 4.522 0.000 0.141) 4.524 6.709 ( 8.481 0.000 0.051) 8.482 7.246 ( -7.672 0.000 0.007) 7.672 7.257 ( -11.772 0.000 1.400) 11.855 7.912 ( 1.889 0.000 -5.052) 5.394 8.227 ( -13.031 0.000 -0.708) 13.050 ======================= Grid point 247 (48/84) ======================= q-point: ( 0.45 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 13.677 0.000 -8.213) 15.953 2.078 ( 11.334 0.000 1.359) 11.415 2.213 ( -9.773 0.000 -14.373) 17.381 2.272 ( -7.145 0.000 0.460) 7.160 3.487 ( 4.642 0.000 -6.682) 8.136 3.588 ( -5.145 0.000 -4.777) 7.020 3.678 ( 4.318 0.000 -1.499) 4.571 3.783 ( -5.540 0.000 -0.178) 5.542 4.065 ( 12.404 0.000 9.706) 15.750 4.224 ( -1.612 0.000 9.380) 9.517 4.720 ( 1.030 0.000 2.517) 2.720 4.771 ( -3.024 0.000 2.063) 3.660 6.816 ( 7.500 0.000 -0.218) 7.504 6.892 ( 8.939 0.000 0.045) 8.939 7.011 ( -11.100 0.000 0.267) 11.103 7.076 ( -8.626 0.000 0.028) 8.626 7.948 ( 2.338 0.000 -3.432) 4.152 8.033 ( -6.256 0.000 -2.516) 6.743 ======================= Grid point 254 (49/84) ======================= q-point: ( 0.09 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 5.889 5.889 17.113) 19.032 1.006 ( 10.299 10.299 12.171) 18.981 1.737 ( 11.617 11.617 13.597) 21.326 2.412 ( 6.468 6.468 -6.319) 11.118 2.489 ( 8.845 8.845 -0.669) 12.527 3.456 ( -0.148 -0.148 -17.514) 17.515 3.591 ( -0.000 -0.000 0.336) 0.336 3.629 ( 1.393 1.393 -5.080) 5.449 4.052 ( -4.980 -4.980 1.805) 7.270 4.179 ( 0.278 0.278 -0.020) 0.394 4.833 ( 0.514 0.514 -0.802) 1.083 5.225 ( -11.035 -11.035 12.134) 19.769 6.249 ( -2.192 -2.192 0.425) 3.129 6.547 ( 1.541 1.541 0.065) 2.180 7.314 ( 22.855 22.855 -11.998) 34.477 7.486 ( -5.243 -5.243 -0.072) 7.416 7.654 ( 2.665 2.665 -0.009) 3.769 9.531 ( -20.842 -20.842 7.832) 30.498 ======================= Grid point 255 (50/84) ======================= q-point: ( 0.18 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 10.980 5.101 12.216) 17.199 1.271 ( 14.405 9.392 8.998) 19.408 2.048 ( 15.741 4.475 -1.851) 16.469 2.492 ( 3.373 12.719 -3.342) 13.576 2.784 ( 15.785 3.075 0.354) 16.085 3.473 ( 2.007 -0.121 -11.368) 11.544 3.587 ( -0.100 0.475 -0.647) 0.809 3.684 ( 4.471 -0.195 -3.452) 5.652 3.943 ( -5.245 -4.819 2.061) 7.415 4.158 ( -2.290 3.206 -0.716) 4.004 4.831 ( -0.953 -0.489 -1.082) 1.523 5.015 ( -8.249 -3.012 10.199) 13.458 6.273 ( 3.688 -8.910 0.484) 9.655 6.584 ( 2.122 0.957 0.176) 2.334 7.362 ( -6.676 -8.781 -0.022) 11.030 7.626 ( 1.619 5.140 -0.287) 5.397 7.770 ( 12.004 12.197 -8.920) 19.299 9.028 ( -24.948 -11.333 6.684) 28.205 ======================= Grid point 256 (51/84) ======================= q-point: ( 0.27 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 14.661 4.234 4.786) 15.994 1.583 ( 15.100 8.129 5.722) 18.078 2.289 ( 6.278 -1.012 -13.862) 15.251 2.548 ( 1.045 12.493 -2.881) 12.864 3.110 ( 15.295 2.653 3.531) 15.920 3.530 ( 3.417 -0.673 -4.252) 5.496 3.597 ( 1.439 1.021 -4.616) 4.941 3.828 ( 0.322 -5.108 2.359) 5.636 3.855 ( 5.716 -0.306 2.375) 6.197 4.087 ( -4.278 5.085 -1.184) 6.750 4.790 ( -2.817 -1.665 1.937) 3.803 4.886 ( -4.426 -1.451 5.252) 7.020 6.379 ( 6.150 -11.473 0.418) 13.024 6.638 ( 3.201 0.002 0.011) 3.201 7.208 ( -8.060 -11.561 0.072) 14.093 7.549 ( -7.698 2.474 2.245) 8.391 7.965 ( 5.886 10.593 -6.756) 13.874 8.567 ( -18.171 -2.367 1.825) 18.416 ======================= Grid point 257 (52/84) ======================= q-point: ( 0.36 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 15.097 2.816 -1.877) 15.472 1.886 ( 13.835 7.010 3.144) 15.825 2.323 ( -2.361 -1.238 -15.570) 15.796 2.510 ( -4.585 10.455 -2.092) 11.606 3.356 ( 7.336 -0.900 -2.434) 7.781 3.588 ( 0.833 -1.131 -0.609) 1.531 3.691 ( 4.083 2.333 -2.283) 5.228 3.785 ( 4.244 -1.656 3.608) 5.812 3.972 ( -3.326 4.704 0.098) 5.762 4.095 ( 8.722 -2.192 5.410) 10.495 4.729 ( -2.634 -1.646 4.088) 5.134 4.811 ( -3.142 -1.838 1.633) 3.989 6.517 ( 6.972 -12.310 0.356) 14.151 6.724 ( 5.317 -1.096 -0.470) 5.449 7.029 ( -8.997 -12.984 0.105) 15.797 7.329 ( -12.467 -0.197 1.704) 12.584 8.038 ( 1.914 10.230 -4.167) 11.211 8.284 ( -9.595 5.006 -1.640) 10.946 ======================= Grid point 258 (53/84) ======================= q-point: ( 0.45 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 12.703 1.197 -7.827) 14.969 2.142 ( 8.259 4.776 -1.290) 9.628 2.217 ( -5.076 1.946 -10.086) 11.457 2.370 ( -8.593 8.402 0.281) 12.021 3.466 ( 4.429 -1.756 -4.375) 6.469 3.554 ( -3.685 -2.154 -1.918) 4.680 3.729 ( 3.263 3.725 -3.277) 5.938 3.819 ( -4.496 3.054 -1.004) 5.527 4.064 ( 10.281 0.020 8.211) 13.157 4.194 ( -0.785 -2.749 8.469) 8.938 4.703 ( 0.688 -1.605 2.581) 3.116 4.748 ( -2.940 -2.140 1.350) 3.879 6.669 ( 7.689 -12.307 0.154) 14.512 6.841 ( -8.761 -12.719 0.053) 15.445 6.866 ( 8.309 -2.350 -0.545) 8.652 7.073 ( -11.435 -2.014 0.237) 11.613 8.074 ( 2.034 10.219 -3.056) 10.858 8.140 ( -4.687 8.912 -2.614) 10.403 ======================= Grid point 266 (54/84) ======================= q-point: ( 0.18 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 10.042 10.042 7.417) 16.022 1.514 ( 13.154 13.154 8.428) 20.422 2.175 ( 6.650 6.650 -10.703) 14.248 2.755 ( 9.181 9.181 -6.892) 14.700 2.919 ( 11.278 11.278 6.966) 17.404 3.486 ( 1.643 1.643 -6.935) 7.314 3.595 ( 0.339 0.339 3.116) 3.153 3.681 ( 0.190 0.190 -4.004) 4.013 3.859 ( -2.726 -2.726 2.441) 4.563 4.204 ( 0.949 0.949 -2.006) 2.414 4.798 ( -2.756 -2.756 1.168) 4.070 4.934 ( -4.351 -4.351 4.645) 7.709 6.148 ( -2.474 -2.474 0.703) 3.569 6.599 ( 0.758 0.758 0.170) 1.085 7.165 ( -9.945 -9.945 -0.065) 14.065 7.658 ( -2.383 -2.383 2.703) 4.320 8.025 ( 10.553 10.553 -7.162) 16.554 8.753 ( -13.284 -13.284 2.578) 18.962 ======================= Grid point 267 (55/84) ======================= q-point: ( 0.27 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 12.778 8.061 2.263) 15.277 1.796 ( 13.638 11.645 6.393) 19.039 2.284 ( 3.240 0.266 -15.832) 16.162 2.848 ( 0.322 14.982 -3.347) 15.354 3.182 ( 10.843 3.542 3.157) 11.835 3.540 ( 3.610 2.155 0.981) 4.317 3.616 ( 2.077 0.857 -2.741) 3.544 3.711 ( 2.448 -5.797 5.057) 8.073 3.856 ( 3.546 0.598 0.753) 3.674 4.189 ( -2.370 4.371 -2.706) 5.660 4.729 ( -3.404 -4.189 5.426) 7.653 4.845 ( -4.159 -2.562 -1.878) 5.234 6.160 ( 3.027 -8.363 0.495) 8.908 6.624 ( 1.836 -0.965 0.071) 2.075 6.953 ( -10.332 -12.624 -0.024) 16.314 7.519 ( -10.554 -5.503 3.330) 12.360 8.188 ( 5.252 9.617 -4.069) 11.688 8.528 ( -7.894 -0.909 -1.813) 8.150 ======================= Grid point 268 (56/84) ======================= q-point: ( 0.36 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 12.897 5.434 -2.533) 14.222 2.070 ( 12.380 9.886 3.326) 16.188 2.303 ( -1.248 -0.617 -14.626) 14.692 2.774 ( -7.054 13.686 0.386) 15.402 3.329 ( 4.665 -1.737 -2.090) 5.399 3.572 ( -1.272 -0.632 1.906) 2.377 3.742 ( 4.681 2.282 -1.747) 5.493 3.768 ( 7.676 0.236 4.779) 9.045 3.992 ( 6.862 -2.771 4.737) 8.786 4.121 ( -3.057 5.144 -2.145) 6.357 4.671 ( -1.950 -3.962 5.763) 7.260 4.762 ( -3.761 -2.715 -3.118) 5.589 6.253 ( 5.553 -11.846 0.202) 13.085 6.683 ( 4.084 -2.474 -0.280) 4.783 6.741 ( -9.884 -14.153 -0.008) 17.263 7.258 ( -13.371 -6.054 1.916) 14.802 8.262 ( 2.321 10.123 -2.582) 10.702 8.410 ( -4.056 6.503 -3.269) 8.332 ======================= Grid point 269 (57/84) ======================= q-point: ( 0.45 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 10.537 2.824 -7.166) 13.052 2.192 ( -5.046 1.246 -11.006) 12.171 2.352 ( 10.458 8.923 1.797) 13.864 2.582 ( -10.681 10.925 1.801) 15.384 3.423 ( 4.575 -2.265 -1.393) 5.292 3.514 ( -3.893 -1.727 0.983) 4.371 3.812 ( 3.972 3.971 -3.235) 6.481 3.885 ( -1.014 2.602 0.500) 2.837 4.074 ( 4.123 0.893 4.131) 5.905 4.126 ( 0.654 -2.899 5.149) 5.945 4.654 ( 0.479 -3.156 3.022) 4.396 4.691 ( -2.851 -2.992 -0.745) 4.200 6.384 ( 7.062 -13.693 0.036) 15.407 6.547 ( -8.624 -14.450 -0.017) 16.828 6.802 ( 7.474 -3.720 -0.387) 8.358 6.997 ( -11.225 -4.947 0.325) 12.271 8.301 ( 1.758 10.539 -2.517) 10.977 8.344 ( -2.512 9.666 -2.998) 10.428 ======================= Grid point 278 (58/84) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 10.066 10.066 -0.558) 14.247 2.044 ( 11.770 11.770 6.039) 17.707 2.293 ( 0.480 0.480 -15.812) 15.827 3.098 ( 6.374 6.374 -6.592) 11.168 3.221 ( 0.300 0.300 4.730) 4.749 3.588 ( -1.077 -1.077 4.889) 5.120 3.646 ( 2.559 2.559 5.504) 6.587 3.666 ( 5.841 5.841 1.320) 8.366 3.886 ( 2.428 2.428 -0.981) 3.571 4.252 ( 1.259 1.259 -3.578) 3.997 4.632 ( -4.481 -4.481 7.496) 9.816 4.780 ( -3.558 -3.558 -6.305) 8.066 6.051 ( -2.168 -2.168 0.410) 3.093 6.611 ( 0.005 0.005 0.185) 0.185 6.694 ( -12.080 -12.080 -0.026) 17.084 7.340 ( -10.848 -10.848 2.802) 15.595 8.348 ( 5.852 5.852 -2.017) 8.518 8.528 ( 0.444 0.444 -4.049) 4.097 ======================= Grid point 279 (59/84) ======================= q-point: ( 0.36 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 10.110 7.266 -3.416) 12.910 2.264 ( 5.284 6.736 -3.739) 9.342 2.309 ( 4.846 2.867 -5.343) 7.762 3.022 ( -10.117 8.467 2.241) 13.382 3.280 ( 4.171 -2.919 -2.036) 5.483 3.551 ( -2.498 -1.418 3.733) 4.710 3.758 ( 6.569 0.246 3.122) 7.277 3.816 ( 6.935 3.552 3.647) 8.603 3.967 ( 5.263 1.381 0.150) 5.443 4.231 ( -3.132 4.786 -3.203) 6.555 4.570 ( -1.178 -5.376 5.952) 8.107 4.703 ( -3.689 -2.942 -5.387) 7.161 6.055 ( 2.187 -6.850 0.124) 7.192 6.458 ( -10.363 -12.686 -0.039) 16.381 6.634 ( 2.466 -1.932 0.090) 3.134 7.101 ( -11.534 -8.606 1.489) 14.467 8.440 ( 3.213 6.930 -1.607) 7.806 8.533 ( -0.148 4.917 -4.165) 6.445 ======================= Grid point 280 (60/84) ======================= q-point: ( 0.45 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 8.049 4.724 -6.486) 11.365 2.229 ( -4.398 2.509 -10.055) 11.257 2.525 ( 11.647 6.928 3.235) 13.933 2.777 ( -12.451 6.786 3.094) 14.514 3.374 ( 4.924 -2.391 -0.395) 5.488 3.476 ( -4.535 -2.060 2.178) 5.436 3.876 ( 4.372 1.600 0.679) 4.704 3.914 ( 1.557 0.492 3.372) 3.747 4.075 ( 4.322 1.250 0.871) 4.582 4.151 ( -3.746 4.200 -1.428) 5.806 4.577 ( 1.674 -3.973 2.432) 4.950 4.630 ( -3.198 -2.912 -1.680) 4.640 6.132 ( 5.126 -10.093 -0.062) 11.321 6.268 ( -7.868 -12.011 -0.080) 14.359 6.720 ( 5.895 -3.866 0.054) 7.050 6.880 ( -9.344 -6.033 0.473) 11.132 8.491 ( 1.829 7.535 -2.289) 8.084 8.520 ( -1.026 7.020 -3.313) 7.830 ======================= Grid point 290 (61/84) ======================= q-point: ( 0.36 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 7.783 7.783 -4.412) 11.858 2.304 ( 0.619 0.619 -11.030) 11.064 2.458 ( 7.861 7.861 3.540) 11.666 3.038 ( -6.926 -6.926 4.481) 10.771 3.262 ( 2.057 2.057 -2.460) 3.809 3.507 ( -3.136 -3.136 3.278) 5.514 3.801 ( 4.138 4.138 4.131) 7.163 3.888 ( 3.063 3.063 3.196) 5.383 4.042 ( 5.034 5.034 -1.825) 7.350 4.299 ( 0.922 0.922 -3.818) 4.034 4.478 ( -2.295 -2.295 5.104) 6.049 4.638 ( -3.279 -3.279 -3.948) 6.091 5.966 ( -1.881 -1.881 -0.036) 2.660 6.223 ( -9.753 -9.753 -0.092) 13.793 6.614 ( 0.251 0.251 0.334) 0.488 6.918 ( -8.553 -8.553 1.004) 12.138 8.553 ( 4.055 4.055 -1.729) 5.989 8.608 ( 2.334 2.334 -4.011) 5.195 ======================= Grid point 291 (62/84) ======================= q-point: ( 0.45 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 5.854 5.965 -5.834) 10.193 2.295 ( -1.999 3.564 -8.247) 9.204 2.629 ( 8.998 3.216 2.619) 9.908 2.838 ( -10.697 -0.982 3.145) 11.193 3.328 ( 3.972 -1.815 -0.193) 4.371 3.421 ( -4.715 -3.257 1.739) 5.989 3.894 ( 3.698 1.237 3.333) 5.130 3.929 ( 0.443 1.054 3.430) 3.616 4.151 ( 5.164 5.130 -2.006) 7.550 4.252 ( -4.374 5.001 -2.391) 7.061 4.496 ( 2.970 -3.770 1.921) 5.169 4.567 ( -3.552 -3.242 -1.071) 4.928 5.971 ( 2.220 -5.437 -0.167) 5.875 6.057 ( -6.097 -8.077 -0.163) 10.121 6.652 ( 3.462 -2.435 0.470) 4.259 6.758 ( -6.590 -5.416 0.662) 8.556 8.613 ( 1.867 4.335 -2.451) 5.318 8.632 ( 0.071 3.797 -3.313) 5.040 ======================= Grid point 302 (63/84) ======================= q-point: ( 0.45 0.45 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 4.146 4.146 -5.612) 8.116 2.355 ( 1.389 1.389 -6.571) 6.858 2.681 ( 2.720 2.720 1.528) 4.138 2.765 ( -4.868 -4.868 1.871) 7.134 3.312 ( 0.559 0.559 0.408) 0.890 3.351 ( -2.997 -2.997 1.042) 4.364 3.931 ( 1.690 1.690 3.091) 3.907 3.947 ( 0.248 0.248 3.201) 3.221 4.260 ( 4.946 4.946 -2.194) 7.330 4.325 ( 0.320 0.320 -3.353) 3.384 4.440 ( -0.071 -0.071 2.593) 2.595 4.494 ( -3.637 -3.637 0.409) 5.160 5.905 ( -0.861 -0.861 -0.251) 1.243 5.935 ( -3.673 -3.673 -0.242) 5.200 6.628 ( 0.266 0.266 0.715) 0.808 6.665 ( -3.264 -3.264 0.769) 4.680 8.674 ( 1.586 1.586 -2.780) 3.572 8.681 ( 0.960 0.960 -3.101) 3.385 ======================= Grid point 363 (64/84) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 0.000 0.000 6.823) 6.823 1.000 ( -0.000 0.000 6.823) 6.823 2.110 ( 0.000 0.000 25.328) 25.328 2.162 ( 0.000 0.000 -3.563) 3.563 2.162 ( -0.000 0.000 -3.563) 3.563 2.996 ( -0.000 0.000 -21.523) 21.523 3.580 ( 0.000 0.000 -0.306) 0.306 3.580 ( 0.000 0.000 -0.306) 0.306 4.187 ( 0.000 0.000 0.362) 0.362 4.187 ( 0.000 0.000 0.362) 0.362 4.820 ( -0.000 0.000 0.225) 0.225 5.942 ( 0.000 0.000 1.947) 1.947 6.303 ( 0.000 0.000 -0.004) 0.004 6.303 ( 0.000 0.000 -0.004) 0.004 6.507 ( 0.000 0.000 0.061) 0.061 7.594 ( 0.000 0.000 -0.024) 0.024 7.594 ( 0.000 0.000 -0.024) 0.024 10.092 ( -0.000 -0.000 0.167) 0.167 ======================= Grid point 364 (65/84) ======================= q-point: ( 0.09 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 7.808 0.000 5.932) 9.806 1.156 ( 12.432 0.000 9.520) 15.658 1.891 ( -6.922 0.000 3.565) 7.786 2.194 ( 2.901 0.000 -3.189) 4.311 2.510 ( 19.030 0.000 12.801) 22.935 3.039 ( 4.645 0.000 -20.139) 20.668 3.571 ( -0.755 0.000 -0.444) 0.876 3.591 ( 1.283 0.000 -0.425) 1.351 4.139 ( -4.409 0.000 0.357) 4.423 4.170 ( -1.707 0.000 0.392) 1.752 4.823 ( 0.195 0.000 -0.036) 0.198 5.520 ( -20.679 0.000 3.515) 20.975 6.331 ( 2.723 0.000 -0.001) 2.723 6.523 ( 1.735 0.000 0.153) 1.741 6.853 ( 31.157 0.000 -2.668) 31.271 7.571 ( -2.248 0.000 -0.022) 2.248 7.597 ( 0.053 0.000 0.045) 0.069 9.838 ( -22.705 0.000 1.331) 22.744 ======================= Grid point 365 (66/84) ======================= q-point: ( 0.18 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 12.270 0.000 4.144) 12.951 1.397 ( 9.190 0.000 18.009) 20.218 1.861 ( 3.353 0.000 -14.224) 14.613 2.271 ( 4.168 0.000 -2.240) 4.732 2.892 ( 17.257 0.000 13.056) 21.639 3.201 ( 10.129 0.000 -14.521) 17.705 3.552 ( -0.919 0.000 -0.780) 1.205 3.659 ( 6.427 0.000 -0.489) 6.445 4.020 ( -6.640 0.000 0.044) 6.640 4.116 ( -3.422 0.000 0.442) 3.451 4.821 ( -0.480 0.000 -0.354) 0.596 5.197 ( -11.025 0.000 3.681) 11.623 6.415 ( 5.219 0.000 0.009) 5.219 6.569 ( 2.546 0.000 0.271) 2.560 7.401 ( 20.252 0.000 -3.346) 20.526 7.502 ( -4.356 0.000 -0.016) 4.356 7.583 ( -1.631 0.000 -0.085) 1.634 9.252 ( -30.964 0.000 2.122) 31.037 ======================= Grid point 366 (67/84) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 7.664 0.000 16.892) 18.549 1.575 ( 13.618 0.000 2.512) 13.848 1.952 ( 3.743 0.000 -21.030) 21.360 2.348 ( 2.667 0.000 -1.124) 2.894 3.194 ( 9.363 0.000 4.553) 10.411 3.440 ( 14.627 0.000 -2.548) 14.847 3.542 ( 0.206 0.000 -1.088) 1.107 3.877 ( -4.520 0.000 -0.129) 4.522 3.888 ( 12.567 0.000 -0.494) 12.577 4.028 ( -4.999 0.000 0.427) 5.018 4.802 ( -1.393 0.000 -0.294) 1.424 5.024 ( -6.404 0.000 3.231) 7.173 6.545 ( 7.215 0.000 0.018) 7.215 6.625 ( 2.894 0.000 0.247) 2.904 7.391 ( -6.197 0.000 -0.007) 6.197 7.490 ( -6.903 0.000 1.092) 6.989 7.710 ( 9.172 0.000 -3.523) 9.826 8.642 ( -25.884 0.000 1.044) 25.905 ======================= Grid point 367 (68/84) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 7.992 0.000 8.975) 12.017 1.853 ( 12.866 0.000 1.346) 12.936 1.995 ( 0.428 0.000 -16.956) 16.962 2.363 ( -1.534 0.000 -0.278) 1.559 3.301 ( 3.358 0.000 -2.247) 4.040 3.571 ( 2.736 0.000 -1.063) 2.935 3.649 ( -3.235 0.000 -0.347) 3.253 3.902 ( 14.985 0.000 3.925) 15.491 3.911 ( -6.127 0.000 0.256) 6.132 4.188 ( 12.758 0.000 0.820) 12.784 4.765 ( -1.976 0.000 0.101) 1.979 4.907 ( -5.095 0.000 2.401) 5.632 6.695 ( 4.139 0.000 0.056) 4.139 6.710 ( 8.482 0.000 0.022) 8.482 7.246 ( -7.655 0.000 0.003) 7.655 7.281 ( -12.536 0.000 0.778) 12.560 7.831 ( 3.454 0.000 -2.410) 4.212 8.216 ( -14.951 0.000 -0.329) 14.954 ======================= Grid point 368 (69/84) ======================= q-point: ( 0.45 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 6.029 0.000 -0.116) 6.030 1.970 ( -2.848 0.000 -9.153) 9.586 2.099 ( 10.477 0.000 0.626) 10.496 2.279 ( -6.539 0.000 0.195) 6.542 3.386 ( 5.202 0.000 -2.836) 5.925 3.516 ( -7.041 0.000 -2.030) 7.328 3.656 ( 5.244 0.000 -0.641) 5.283 3.779 ( -6.371 0.000 -0.118) 6.372 4.225 ( 12.559 0.000 5.035) 13.531 4.353 ( 1.399 0.000 3.185) 3.479 4.740 ( 0.673 0.000 0.172) 0.695 4.805 ( -4.619 0.000 0.929) 4.711 6.813 ( 7.508 0.000 -0.073) 7.509 6.892 ( 8.930 0.000 0.020) 8.930 7.016 ( -11.878 0.000 0.192) 11.880 7.076 ( -8.611 0.000 0.013) 8.611 7.893 ( 3.260 0.000 -1.665) 3.661 7.995 ( -7.133 0.000 -1.076) 7.214 ======================= Grid point 375 (70/84) ======================= q-point: ( 0.09 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 8.765 8.765 5.747) 13.663 1.239 ( 7.825 7.825 11.801) 16.178 1.822 ( -2.777 -2.777 -2.962) 4.919 2.303 ( 6.385 6.385 -3.563) 9.708 2.639 ( 12.100 12.100 14.341) 22.327 3.083 ( 4.530 4.530 -18.388) 19.471 3.572 ( 0.099 0.099 -1.171) 1.179 3.596 ( 0.760 0.760 0.150) 1.085 4.080 ( -4.379 -4.379 0.832) 6.249 4.178 ( -0.326 -0.326 -0.007) 0.461 4.819 ( -0.435 -0.435 -0.425) 0.748 5.379 ( -11.070 -11.070 3.702) 16.087 6.255 ( -2.003 -2.003 0.163) 2.837 6.548 ( 1.561 1.561 0.051) 2.208 7.171 ( 22.516 22.516 -3.246) 32.008 7.485 ( -5.251 -5.251 -0.032) 7.426 7.656 ( 2.521 2.521 0.095) 3.567 9.619 ( -19.664 -19.664 1.863) 27.872 ======================= Grid point 376 (71/84) ======================= q-point: ( 0.18 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 9.129 6.209 9.941) 14.856 1.439 ( 10.519 5.658 11.973) 16.912 1.841 ( 4.172 -0.433 -15.567) 16.122 2.416 ( 4.701 11.219 -2.937) 12.514 2.944 ( 15.417 5.151 12.405) 20.447 3.233 ( 9.279 3.274 -12.560) 15.955 3.566 ( -0.721 1.549 -0.913) 1.937 3.658 ( 6.290 -0.290 -0.144) 6.299 3.974 ( -5.598 -3.376 0.887) 6.597 4.148 ( -2.631 1.923 -0.261) 3.269 4.803 ( -1.161 -1.725 -0.984) 2.301 5.155 ( -9.443 -4.037 3.544) 10.864 6.280 ( 3.643 -8.615 0.186) 9.355 6.587 ( 2.155 0.818 0.097) 2.307 7.361 ( -6.615 -8.877 -0.009) 11.070 7.594 ( 15.452 14.214 -1.967) 21.087 7.683 ( 0.541 5.298 -0.959) 5.412 9.109 ( -26.881 -12.764 1.866) 29.816 ======================= Grid point 377 (72/84) ======================= q-point: ( 0.27 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 8.279 1.765 13.617) 16.033 1.680 ( 12.200 8.382 3.996) 15.332 1.941 ( 4.328 -0.315 -19.077) 19.564 2.493 ( 2.299 12.222 -1.777) 12.563 3.205 ( 7.659 1.073 3.401) 8.448 3.467 ( 14.460 2.730 -1.248) 14.769 3.556 ( 0.161 1.443 -0.749) 1.633 3.854 ( -5.078 -1.959 0.438) 5.461 3.877 ( 13.178 -0.967 0.117) 13.214 4.071 ( -4.602 3.406 -0.352) 5.736 4.772 ( -1.671 -2.636 -1.038) 3.289 4.993 ( -6.381 -3.023 3.087) 7.706 6.385 ( 6.118 -11.406 0.156) 12.944 6.638 ( 2.906 -0.135 0.017) 2.909 7.209 ( -8.004 -11.686 0.027) 14.164 7.589 ( -7.570 3.452 1.385) 8.434 7.860 ( 7.996 11.974 -3.171) 14.743 8.591 ( -21.174 -4.261 0.563) 21.605 ======================= Grid point 378 (73/84) ======================= q-point: ( 0.36 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 8.180 1.506 7.594) 11.263 1.921 ( 9.388 4.698 -2.664) 10.831 2.014 ( 3.900 3.208 -10.990) 12.095 2.492 ( -2.779 11.246 -0.401) 11.591 3.300 ( 3.538 -0.151 -1.952) 4.044 3.582 ( 2.262 1.234 0.134) 2.580 3.665 ( -2.874 1.426 -0.996) 3.359 3.866 ( 8.934 -1.251 3.008) 9.510 3.976 ( -0.704 3.977 0.547) 4.075 4.160 ( 11.824 -2.747 1.135) 12.192 4.736 ( -1.696 -2.607 -0.597) 3.167 4.877 ( -5.002 -2.948 2.351) 6.265 6.523 ( 6.909 -12.452 0.149) 14.241 6.717 ( 4.995 -1.149 -0.207) 5.129 7.031 ( -9.005 -13.155 0.045) 15.942 7.358 ( -13.595 0.282 0.906) 13.628 7.969 ( 3.179 11.088 -2.174) 11.738 8.261 ( -10.859 4.123 -0.564) 11.629 ======================= Grid point 379 (74/84) ======================= q-point: ( 0.45 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 5.855 1.282 -0.364) 6.004 1.972 ( -1.851 0.546 -8.309) 8.530 2.189 ( 10.137 7.934 0.660) 12.889 2.379 ( -7.683 9.017 0.334) 11.851 3.393 ( 5.579 0.511 -2.220) 6.026 3.525 ( -6.664 0.710 -0.813) 6.750 3.681 ( 5.152 2.474 -1.341) 5.870 3.806 ( -6.308 2.500 -0.323) 6.793 4.200 ( 11.113 -2.209 4.254) 12.103 4.312 ( 1.375 -3.863 2.997) 5.079 4.719 ( 0.847 -1.950 -0.083) 2.128 4.779 ( -4.269 -2.442 1.055) 5.030 6.671 ( 7.531 -12.338 0.081) 14.455 6.842 ( -8.793 -12.844 0.045) 15.566 6.858 ( 8.592 -2.443 -0.249) 8.936 7.078 ( -12.398 -1.938 0.151) 12.550 8.024 ( 2.726 10.583 -1.530) 11.036 8.102 ( -5.216 8.824 -1.054) 10.305 ======================= Grid point 387 (75/84) ======================= q-point: ( 0.18 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 5.602 5.602 15.493) 17.402 1.652 ( 12.159 12.159 4.329) 17.733 1.869 ( 2.933 2.933 -17.689) 18.169 2.641 ( 9.072 9.072 -3.625) 13.332 3.101 ( 8.974 8.974 8.810) 15.450 3.345 ( 7.621 7.621 -6.649) 12.664 3.635 ( 3.028 3.028 -1.188) 4.445 3.642 ( 1.496 1.496 1.362) 2.516 3.899 ( -3.700 -3.700 1.322) 5.397 4.172 ( 0.119 0.119 -0.966) 0.980 4.756 ( -2.582 -2.582 -2.090) 4.207 5.037 ( -6.743 -6.743 3.135) 10.038 6.158 ( -2.482 -2.482 0.281) 3.521 6.602 ( 0.783 0.783 0.098) 1.111 7.164 ( -9.931 -9.931 -0.029) 14.045 7.706 ( -1.574 -1.574 1.769) 2.843 7.913 ( 12.637 12.637 -3.483) 18.207 8.787 ( -16.227 -16.227 0.837) 22.964 ======================= Grid point 388 (76/84) ======================= q-point: ( 0.27 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 7.454 4.656 10.939) 14.032 1.888 ( 8.651 9.978 -1.536) 13.295 1.961 ( 6.958 3.111 -11.731) 13.990 2.776 ( 3.770 13.271 -2.554) 14.031 3.240 ( 3.390 2.242 1.519) 4.339 3.560 ( 12.652 6.188 1.196) 14.135 3.611 ( -0.508 4.118 0.814) 4.228 3.798 ( 1.496 -3.586 3.282) 5.086 3.849 ( 6.161 -1.521 -1.446) 6.509 4.145 ( -2.707 3.291 -1.341) 4.468 4.705 ( -2.123 -3.466 -2.527) 4.786 4.898 ( -6.245 -5.958 2.684) 9.039 6.167 ( 2.801 -8.318 0.199) 8.779 6.625 ( 1.637 -0.838 0.047) 1.840 6.952 ( -10.302 -12.644 -0.012) 16.309 7.573 ( -11.075 -5.351 1.670) 12.413 8.115 ( 6.799 11.209 -2.375) 13.324 8.507 ( -9.763 -2.912 -0.458) 10.198 ======================= Grid point 389 (77/84) ======================= q-point: ( 0.36 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 7.570 3.655 5.029) 9.796 1.986 ( 2.468 2.557 -11.366) 11.908 2.165 ( 10.750 9.588 0.988) 14.439 2.773 ( -4.525 14.445 -0.198) 15.138 3.290 ( 3.209 -0.883 -1.276) 3.564 3.624 ( 0.256 2.389 3.254) 4.045 3.702 ( -1.533 2.102 -2.674) 3.730 3.858 ( 9.765 0.696 3.057) 10.256 4.055 ( 3.611 -0.517 1.812) 4.073 4.087 ( 3.323 -0.098 -1.269) 3.558 4.671 ( -1.046 -3.226 -1.946) 3.910 4.786 ( -4.458 -5.599 2.203) 7.488 6.255 ( 5.390 -11.901 0.081) 13.065 6.679 ( 3.832 -2.208 -0.111) 4.424 6.741 ( -9.892 -14.186 -0.004) 17.295 7.289 ( -14.772 -6.275 0.924) 16.076 8.211 ( 2.943 11.053 -1.740) 11.570 8.369 ( -4.318 5.668 -0.931) 7.187 ======================= Grid point 390 (78/84) ======================= q-point: ( 0.45 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 5.272 2.854 -1.017) 6.081 2.001 ( -1.212 2.294 -6.885) 7.358 2.389 ( 10.783 10.216 1.196) 14.902 2.610 ( -10.064 11.936 0.811) 15.633 3.395 ( 6.429 -0.576 -0.976) 6.528 3.536 ( -6.620 0.040 0.934) 6.686 3.758 ( 5.419 4.860 -1.796) 7.497 3.880 ( -5.396 4.411 -0.321) 6.977 4.145 ( 6.728 -2.641 2.278) 7.578 4.204 ( 1.892 -6.081 2.104) 6.707 4.667 ( 0.831 -2.875 -0.488) 3.033 4.709 ( -3.027 -4.176 1.205) 5.296 6.385 ( 6.989 -13.780 0.017) 15.451 6.547 ( -8.617 -14.494 -0.006) 16.862 6.796 ( 7.653 -3.447 -0.158) 8.395 7.003 ( -12.133 -4.886 0.172) 13.081 8.258 ( 1.899 10.834 -1.366) 11.084 8.302 ( -2.494 9.403 -1.104) 9.790 ======================= Grid point 399 (79/84) ======================= q-point: ( 0.27 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 6.353 6.353 6.433) 11.051 1.992 ( 3.058 3.058 -13.206) 13.896 2.143 ( 10.793 10.793 3.109) 15.577 2.996 ( 7.348 7.348 -3.042) 10.828 3.275 ( -0.088 -0.088 0.983) 0.991 3.700 ( 0.549 0.549 4.816) 4.879 3.721 ( 6.329 6.329 4.204) 9.889 3.730 ( 2.860 2.860 2.493) 4.751 3.834 ( 1.635 1.635 -4.670) 5.211 4.192 ( 0.802 0.802 -1.966) 2.270 4.643 ( -2.192 -2.192 -3.106) 4.389 4.762 ( -6.386 -6.386 2.286) 9.316 6.057 ( -2.331 -2.331 0.171) 3.301 6.614 ( 0.001 0.001 0.087) 0.087 6.693 ( -12.077 -12.077 -0.012) 17.079 7.385 ( -11.774 -11.774 1.318) 16.703 8.303 ( 6.790 6.790 -1.713) 9.755 8.478 ( -0.255 -0.255 -1.061) 1.120 ======================= Grid point 400 (80/84) ======================= q-point: ( 0.36 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 6.670 5.444 1.938) 8.826 2.050 ( 2.209 3.519 -8.991) 9.904 2.359 ( 10.057 8.457 2.164) 13.317 3.040 ( -5.604 10.032 -0.026) 11.491 3.257 ( 2.017 -2.734 -0.427) 3.424 3.638 ( -4.396 -1.607 4.240) 6.315 3.776 ( 3.130 5.176 -1.125) 6.152 3.895 ( 7.223 2.144 3.274) 8.215 3.961 ( 7.820 -3.110 -0.712) 8.446 4.171 ( -2.544 4.232 -2.104) 5.368 4.614 ( -0.738 -2.128 -2.297) 3.217 4.657 ( -3.416 -6.308 2.003) 7.448 6.057 ( 1.990 -6.931 0.053) 7.212 6.458 ( -10.387 -12.712 -0.017) 16.416 6.636 ( 2.367 -1.698 0.044) 2.913 7.124 ( -12.487 -9.012 0.685) 15.415 8.405 ( 3.281 7.396 -1.371) 8.207 8.478 ( 0.011 4.538 -1.204) 4.695 ======================= Grid point 401 (81/84) ======================= q-point: ( 0.45 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 4.617 4.826 -1.729) 6.898 2.068 ( -0.749 4.107 -5.235) 6.696 2.575 ( 11.107 6.986 1.499) 13.207 2.824 ( -12.388 7.425 1.319) 14.503 3.366 ( 6.915 -2.066 -0.313) 7.224 3.515 ( -6.983 -2.189 1.327) 7.438 3.874 ( 5.485 5.646 -0.416) 7.883 3.965 ( -1.614 2.753 1.545) 3.545 4.088 ( 3.793 -3.463 0.327) 5.147 4.124 ( -0.949 1.306 -0.953) 1.875 4.607 ( -0.013 -2.737 -0.578) 2.797 4.615 ( -0.938 -4.525 1.118) 4.754 6.131 ( 5.061 -10.163 -0.026) 11.353 6.266 ( -7.890 -12.065 -0.034) 14.416 6.721 ( 6.000 -3.531 0.031) 6.963 6.888 ( -9.883 -5.905 0.222) 11.515 8.452 ( 1.468 7.637 -1.259) 7.878 8.473 ( -0.602 6.827 -1.221) 6.961 ======================= Grid point 411 (82/84) ======================= q-point: ( 0.36 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 6.330 6.330 -0.349) 8.958 2.123 ( 3.164 3.164 -6.191) 7.639 2.514 ( 6.811 6.811 1.650) 9.772 3.104 ( -7.376 -7.376 1.828) 10.590 3.225 ( 3.690 3.690 -1.099) 5.333 3.568 ( -4.860 -4.860 2.245) 7.230 3.872 ( 3.572 3.572 2.349) 5.571 3.942 ( 4.098 4.098 2.071) 6.155 3.995 ( 4.221 4.221 -2.465) 6.458 4.232 ( 1.016 1.016 -2.292) 2.705 4.550 ( -3.313 -3.313 1.915) 5.062 4.581 ( -1.302 -1.302 -1.564) 2.416 5.966 ( -2.012 -2.012 -0.017) 2.845 6.222 ( -9.805 -9.805 -0.041) 13.866 6.620 ( 0.373 0.373 0.146) 0.547 6.934 ( -8.872 -8.872 0.453) 12.555 8.521 ( 3.897 3.897 -1.190) 5.638 8.552 ( 2.498 2.498 -1.344) 3.780 ======================= Grid point 412 (83/84) ======================= q-point: ( 0.45 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( 3.965 6.168 -1.992) 7.598 2.165 ( 0.483 4.914 -4.039) 6.379 2.669 ( 8.726 2.253 1.133) 9.083 2.885 ( -11.565 -1.658 1.334) 11.759 3.325 ( 5.456 -1.420 -0.093) 5.638 3.449 ( -6.226 -3.934 0.808) 7.409 3.952 ( 3.623 1.794 1.987) 4.505 3.993 ( 0.141 0.944 2.645) 2.811 4.103 ( 5.459 4.578 -2.335) 7.497 4.201 ( -3.630 4.626 -2.020) 6.218 4.528 ( 0.745 -3.643 1.017) 3.855 4.554 ( -1.348 -2.442 -0.279) 2.803 5.968 ( 2.174 -5.519 -0.074) 5.932 6.055 ( -6.138 -8.144 -0.072) 10.199 6.659 ( 3.567 -2.187 0.208) 4.189 6.768 ( -6.785 -5.298 0.297) 8.613 8.574 ( 1.398 4.212 -1.216) 4.601 8.583 ( 0.528 3.814 -1.319) 4.070 ======================= Grid point 423 (84/84) ======================= q-point: ( 0.45 0.45 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 3.645 3.645 -2.225) 5.614 2.252 ( 2.600 2.600 -3.198) 4.873 2.703 ( 2.262 2.262 0.594) 3.253 2.792 ( -5.744 -5.744 0.726) 8.156 3.320 ( 1.069 1.069 0.262) 1.534 3.368 ( -3.390 -3.390 0.494) 4.820 3.987 ( 1.567 1.567 2.001) 2.986 4.005 ( -0.039 -0.039 2.138) 2.139 4.212 ( 4.765 4.765 -1.969) 7.021 4.265 ( 0.454 0.454 -2.125) 2.220 4.479 ( -0.559 -0.559 1.069) 1.329 4.504 ( -2.268 -2.268 0.351) 3.226 5.901 ( -0.893 -0.893 -0.112) 1.268 5.931 ( -3.714 -3.714 -0.108) 5.254 6.639 ( 0.374 0.374 0.315) 0.615 6.677 ( -3.242 -3.242 0.340) 4.597 8.632 ( 1.371 1.371 -1.257) 2.310 8.634 ( 1.130 1.130 -1.323) 2.075 =================== 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 3/15246 10.0 908.527 908.527 1537.204 -0.000 -0.000 0.000 3/15246 20.0 286.273 286.273 220.465 -0.000 -0.000 0.000 3/15246 30.0 97.025 97.025 64.706 -0.000 -0.000 0.000 3/15246 40.0 49.743 49.743 31.539 -0.000 -0.000 0.000 3/15246 50.0 31.914 31.914 19.874 -0.000 -0.000 0.000 3/15246 60.0 23.102 23.102 14.312 -0.000 -0.000 0.000 3/15246 70.0 18.010 18.010 11.138 -0.000 -0.000 0.000 3/15246 80.0 14.754 14.754 9.111 -0.000 -0.000 0.000 3/15246 90.0 12.515 12.515 7.713 -0.000 -0.000 0.000 3/15246 100.0 10.888 10.888 6.695 -0.000 -0.000 0.000 3/15246 110.0 9.653 9.653 5.921 -0.000 -0.000 0.000 3/15246 120.0 8.684 8.684 5.312 -0.000 -0.000 0.000 3/15246 130.0 7.902 7.902 4.822 -0.000 -0.000 0.000 3/15246 140.0 7.257 7.257 4.417 -0.000 -0.000 0.000 3/15246 150.0 6.714 6.714 4.078 -0.000 -0.000 0.000 3/15246 160.0 6.251 6.251 3.789 -0.000 -0.000 0.000 3/15246 170.0 5.851 5.851 3.540 -0.000 -0.000 0.000 3/15246 180.0 5.501 5.501 3.323 -0.000 -0.000 0.000 3/15246 190.0 5.192 5.192 3.131 -0.000 -0.000 0.000 3/15246 200.0 4.917 4.917 2.962 -0.000 -0.000 0.000 3/15246 210.0 4.671 4.671 2.810 -0.000 -0.000 0.000 3/15246 220.0 4.449 4.449 2.673 -0.000 -0.000 0.000 3/15246 230.0 4.248 4.248 2.550 -0.000 -0.000 0.000 3/15246 240.0 4.065 4.065 2.438 -0.000 -0.000 0.000 3/15246 250.0 3.897 3.897 2.335 -0.000 -0.000 0.000 3/15246 260.0 3.743 3.743 2.241 -0.000 -0.000 0.000 3/15246 270.0 3.600 3.600 2.154 -0.000 -0.000 0.000 3/15246 280.0 3.469 3.469 2.074 -0.000 -0.000 0.000 3/15246 290.0 3.347 3.347 2.000 -0.000 -0.000 0.000 3/15246 300.0 3.233 3.233 1.931 -0.000 -0.000 0.000 3/15246 310.0 3.127 3.127 1.867 -0.000 -0.000 0.000 3/15246 320.0 3.028 3.028 1.807 -0.000 -0.000 0.000 3/15246 330.0 2.934 2.934 1.751 -0.000 -0.000 0.000 3/15246 340.0 2.847 2.847 1.698 -0.000 -0.000 0.000 3/15246 350.0 2.765 2.765 1.648 -0.000 -0.000 0.000 3/15246 360.0 2.687 2.687 1.601 -0.000 -0.000 0.000 3/15246 370.0 2.614 2.614 1.557 -0.000 -0.000 0.000 3/15246 380.0 2.544 2.544 1.515 -0.000 -0.000 0.000 3/15246 390.0 2.478 2.478 1.476 -0.000 -0.000 0.000 3/15246 400.0 2.416 2.416 1.438 -0.000 -0.000 0.000 3/15246 410.0 2.357 2.357 1.403 -0.000 -0.000 0.000 3/15246 420.0 2.300 2.300 1.369 -0.000 -0.000 0.000 3/15246 430.0 2.246 2.246 1.336 -0.000 -0.000 0.000 3/15246 440.0 2.195 2.195 1.306 -0.000 -0.000 0.000 3/15246 450.0 2.146 2.146 1.276 -0.000 -0.000 0.000 3/15246 460.0 2.099 2.099 1.248 -0.000 -0.000 0.000 3/15246 470.0 2.054 2.054 1.221 -0.000 -0.000 0.000 3/15246 480.0 2.011 2.011 1.195 -0.000 -0.000 0.000 3/15246 490.0 1.970 1.970 1.171 -0.000 -0.000 0.000 3/15246 500.0 1.930 1.930 1.147 -0.000 -0.000 0.000 3/15246 510.0 1.892 1.892 1.124 -0.000 -0.000 0.000 3/15246 520.0 1.856 1.856 1.103 -0.000 -0.000 0.000 3/15246 530.0 1.821 1.821 1.082 -0.000 -0.000 0.000 3/15246 540.0 1.787 1.787 1.062 -0.000 -0.000 0.000 3/15246 550.0 1.754 1.754 1.042 -0.000 -0.000 0.000 3/15246 560.0 1.723 1.723 1.023 -0.000 -0.000 0.000 3/15246 570.0 1.693 1.693 1.005 -0.000 -0.000 0.000 3/15246 580.0 1.663 1.663 0.988 -0.000 -0.000 0.000 3/15246 590.0 1.635 1.635 0.971 -0.000 -0.000 0.000 3/15246 600.0 1.608 1.608 0.955 -0.000 -0.000 0.000 3/15246 610.0 1.582 1.582 0.939 -0.000 -0.000 0.000 3/15246 620.0 1.556 1.556 0.924 -0.000 -0.000 0.000 3/15246 630.0 1.531 1.531 0.909 -0.000 -0.000 0.000 3/15246 640.0 1.507 1.507 0.895 -0.000 -0.000 0.000 3/15246 650.0 1.484 1.484 0.881 -0.000 -0.000 0.000 3/15246 660.0 1.462 1.462 0.867 -0.000 -0.000 0.000 3/15246 670.0 1.440 1.440 0.854 -0.000 -0.000 0.000 3/15246 680.0 1.419 1.419 0.842 -0.000 -0.000 0.000 3/15246 690.0 1.398 1.398 0.830 -0.000 -0.000 0.000 3/15246 700.0 1.378 1.378 0.818 -0.000 -0.000 0.000 3/15246 710.0 1.359 1.359 0.806 -0.000 -0.000 0.000 3/15246 720.0 1.340 1.340 0.795 -0.000 -0.000 0.000 3/15246 730.0 1.321 1.321 0.784 -0.000 -0.000 0.000 3/15246 740.0 1.304 1.304 0.773 -0.000 -0.000 0.000 3/15246 750.0 1.286 1.286 0.763 -0.000 -0.000 0.000 3/15246 760.0 1.269 1.269 0.753 -0.000 -0.000 0.000 3/15246 770.0 1.253 1.253 0.743 -0.000 -0.000 0.000 3/15246 780.0 1.237 1.237 0.734 -0.000 -0.000 0.000 3/15246 790.0 1.221 1.221 0.724 -0.000 -0.000 0.000 3/15246 800.0 1.206 1.206 0.715 -0.000 -0.000 0.000 3/15246 810.0 1.191 1.191 0.706 -0.000 -0.000 0.000 3/15246 820.0 1.176 1.176 0.698 -0.000 -0.000 0.000 3/15246 830.0 1.162 1.162 0.689 -0.000 -0.000 0.000 3/15246 840.0 1.148 1.148 0.681 -0.000 -0.000 0.000 3/15246 850.0 1.135 1.135 0.673 -0.000 -0.000 0.000 3/15246 860.0 1.122 1.122 0.665 -0.000 -0.000 0.000 3/15246 870.0 1.109 1.109 0.658 -0.000 -0.000 0.000 3/15246 880.0 1.096 1.096 0.650 -0.000 -0.000 0.000 3/15246 890.0 1.084 1.084 0.643 -0.000 -0.000 0.000 3/15246 900.0 1.072 1.072 0.636 -0.000 -0.000 0.000 3/15246 910.0 1.060 1.060 0.629 -0.000 -0.000 0.000 3/15246 920.0 1.049 1.049 0.622 -0.000 -0.000 0.000 3/15246 930.0 1.037 1.037 0.615 -0.000 -0.000 0.000 3/15246 940.0 1.026 1.026 0.609 -0.000 -0.000 0.000 3/15246 950.0 1.015 1.015 0.602 -0.000 -0.000 0.000 3/15246 960.0 1.005 1.005 0.596 -0.000 -0.000 0.000 3/15246 970.0 0.995 0.995 0.590 -0.000 -0.000 0.000 3/15246 980.0 0.984 0.984 0.584 -0.000 -0.000 0.000 3/15246 990.0 0.974 0.974 0.578 -0.000 -0.000 0.000 3/15246 1000.0 0.965 0.965 0.572 -0.000 -0.000 0.000 3/15246 Thermal conductivity related properties were written into "kappa-m11117.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:26:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|