----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:25:19]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.955365020000000 1.955365020000000 10.671177150000000 b 1.955365020000000 -1.955365020000000 10.671177150000000 c 1.955365020000000 1.955365020000000 -10.671177150000000 Atomic positions (fractional): *1 Li 0.09309367291681 0.59309367291681 0.50000000000000 6.941 2 Li 0.59309367291681 0.09309367291681 0.50000000000000 6.941 3 Li 0.90690632708319 0.40690632708319 0.50000000000000 6.941 4 Li 0.40690632708319 0.90690632708319 0.50000000000000 6.941 *5 Li 0.18067792179639 0.18067792179639 0.00000000000000 6.941 6 Li 0.81932207820361 0.81932207820361 0.00000000000000 6.941 *7 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 *8 O 0.90792392964260 0.90792392964260 0.00000000000000 15.999 9 O 0.09207607035740 0.09207607035740 0.00000000000000 15.999 *10 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 *11 Br 0.68915626012586 0.68915626012586 0.00000000000000 79.904 12 Br 0.31084373987414 0.31084373987414 0.00000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.910730040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.910730040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.342354300000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.09309367291681 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.09309367291681 6.941 > 2 3 Li 0.00000000000000 0.50000000000000 0.40690632708319 6.941 > 3 4 Li 0.50000000000000 0.00000000000000 0.40690632708319 6.941 > 4 *5 Li 0.00000000000000 0.00000000000000 0.18067792179639 6.941 > 5 6 Li 0.50000000000000 0.50000000000000 0.31932207820361 6.941 > 6 *7 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 7 8 Li 0.00000000000000 0.50000000000000 0.59309367291681 6.941 > 1 9 Li 0.50000000000000 0.00000000000000 0.59309367291681 6.941 > 2 10 Li 0.50000000000000 0.00000000000000 0.90690632708319 6.941 > 3 11 Li 0.00000000000000 0.50000000000000 0.90690632708319 6.941 > 4 12 Li 0.50000000000000 0.50000000000000 0.68067792179639 6.941 > 5 13 Li 0.00000000000000 0.00000000000000 0.81932207820361 6.941 > 6 14 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 7 *15 O 0.50000000000000 0.50000000000000 0.40792392964260 15.999 > 8 16 O 0.00000000000000 0.00000000000000 0.09207607035740 15.999 > 9 17 O 0.00000000000000 0.00000000000000 0.90792392964260 15.999 > 8 18 O 0.50000000000000 0.50000000000000 0.59207607035740 15.999 > 9 *19 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 10 *20 Br 0.50000000000000 0.50000000000000 0.18915626012586 79.904 > 11 21 Br 0.00000000000000 0.00000000000000 0.31084373987414 79.904 > 12 22 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 10 23 Br 0.00000000000000 0.00000000000000 0.68915626012586 79.904 > 11 24 Br 0.50000000000000 0.50000000000000 0.81084373987414 79.904 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.821460080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.821460080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.342354300000000 Atomic positions (fractional): *1 Li 0.25000000000000 0.00000000000000 0.09309367291681 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.09309367291681 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.09309367291681 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.09309367291681 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.09309367291681 6.941 > 2 6 Li 0.50000000000000 0.25000000000000 0.09309367291681 6.941 > 2 7 Li 0.00000000000000 0.75000000000000 0.09309367291681 6.941 > 2 8 Li 0.50000000000000 0.75000000000000 0.09309367291681 6.941 > 2 9 Li 0.00000000000000 0.25000000000000 0.40690632708319 6.941 > 3 10 Li 0.50000000000000 0.25000000000000 0.40690632708319 6.941 > 3 11 Li 0.00000000000000 0.75000000000000 0.40690632708319 6.941 > 3 12 Li 0.50000000000000 0.75000000000000 0.40690632708319 6.941 > 3 13 Li 0.25000000000000 0.00000000000000 0.40690632708319 6.941 > 4 14 Li 0.75000000000000 0.00000000000000 0.40690632708319 6.941 > 4 15 Li 0.25000000000000 0.50000000000000 0.40690632708319 6.941 > 4 16 Li 0.75000000000000 0.50000000000000 0.40690632708319 6.941 > 4 *17 Li 0.00000000000000 0.00000000000000 0.18067792179639 6.941 > 5 18 Li 0.50000000000000 0.00000000000000 0.18067792179639 6.941 > 5 19 Li 0.00000000000000 0.50000000000000 0.18067792179639 6.941 > 5 20 Li 0.50000000000000 0.50000000000000 0.18067792179639 6.941 > 5 21 Li 0.25000000000000 0.25000000000000 0.31932207820361 6.941 > 6 22 Li 0.75000000000000 0.25000000000000 0.31932207820361 6.941 > 6 23 Li 0.25000000000000 0.75000000000000 0.31932207820361 6.941 > 6 24 Li 0.75000000000000 0.75000000000000 0.31932207820361 6.941 > 6 *25 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 7 26 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 7 27 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 7 28 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 7 29 Li 0.00000000000000 0.25000000000000 0.59309367291681 6.941 > 1 30 Li 0.50000000000000 0.25000000000000 0.59309367291681 6.941 > 1 31 Li 0.00000000000000 0.75000000000000 0.59309367291681 6.941 > 1 32 Li 0.50000000000000 0.75000000000000 0.59309367291681 6.941 > 1 33 Li 0.25000000000000 0.00000000000000 0.59309367291681 6.941 > 2 34 Li 0.75000000000000 0.00000000000000 0.59309367291681 6.941 > 2 35 Li 0.25000000000000 0.50000000000000 0.59309367291681 6.941 > 2 36 Li 0.75000000000000 0.50000000000000 0.59309367291681 6.941 > 2 37 Li 0.25000000000000 0.00000000000000 0.90690632708319 6.941 > 3 38 Li 0.75000000000000 0.00000000000000 0.90690632708319 6.941 > 3 39 Li 0.25000000000000 0.50000000000000 0.90690632708319 6.941 > 3 40 Li 0.75000000000000 0.50000000000000 0.90690632708319 6.941 > 3 41 Li 0.00000000000000 0.25000000000000 0.90690632708319 6.941 > 4 42 Li 0.50000000000000 0.25000000000000 0.90690632708319 6.941 > 4 43 Li 0.00000000000000 0.75000000000000 0.90690632708319 6.941 > 4 44 Li 0.50000000000000 0.75000000000000 0.90690632708319 6.941 > 4 45 Li 0.25000000000000 0.25000000000000 0.68067792179639 6.941 > 5 46 Li 0.75000000000000 0.25000000000000 0.68067792179639 6.941 > 5 47 Li 0.25000000000000 0.75000000000000 0.68067792179639 6.941 > 5 48 Li 0.75000000000000 0.75000000000000 0.68067792179639 6.941 > 5 49 Li 0.00000000000000 0.00000000000000 0.81932207820361 6.941 > 6 50 Li 0.50000000000000 0.00000000000000 0.81932207820361 6.941 > 6 51 Li 0.00000000000000 0.50000000000000 0.81932207820361 6.941 > 6 52 Li 0.50000000000000 0.50000000000000 0.81932207820361 6.941 > 6 53 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 7 54 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 7 55 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 7 56 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 7 *57 O 0.25000000000000 0.25000000000000 0.40792392964260 15.999 > 8 58 O 0.75000000000000 0.25000000000000 0.40792392964260 15.999 > 8 59 O 0.25000000000000 0.75000000000000 0.40792392964260 15.999 > 8 60 O 0.75000000000000 0.75000000000000 0.40792392964260 15.999 > 8 61 O 0.00000000000000 0.00000000000000 0.09207607035740 15.999 > 9 62 O 0.50000000000000 0.00000000000000 0.09207607035740 15.999 > 9 63 O 0.00000000000000 0.50000000000000 0.09207607035740 15.999 > 9 64 O 0.50000000000000 0.50000000000000 0.09207607035740 15.999 > 9 65 O 0.00000000000000 0.00000000000000 0.90792392964260 15.999 > 8 66 O 0.50000000000000 0.00000000000000 0.90792392964260 15.999 > 8 67 O 0.00000000000000 0.50000000000000 0.90792392964260 15.999 > 8 68 O 0.50000000000000 0.50000000000000 0.90792392964260 15.999 > 8 69 O 0.25000000000000 0.25000000000000 0.59207607035740 15.999 > 9 70 O 0.75000000000000 0.25000000000000 0.59207607035740 15.999 > 9 71 O 0.25000000000000 0.75000000000000 0.59207607035740 15.999 > 9 72 O 0.75000000000000 0.75000000000000 0.59207607035740 15.999 > 9 *73 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 10 74 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 10 75 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 10 76 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 10 *77 Br 0.25000000000000 0.25000000000000 0.18915626012586 79.904 > 11 78 Br 0.75000000000000 0.25000000000000 0.18915626012586 79.904 > 11 79 Br 0.25000000000000 0.75000000000000 0.18915626012586 79.904 > 11 80 Br 0.75000000000000 0.75000000000000 0.18915626012586 79.904 > 11 81 Br 0.00000000000000 0.00000000000000 0.31084373987414 79.904 > 12 82 Br 0.50000000000000 0.00000000000000 0.31084373987414 79.904 > 12 83 Br 0.00000000000000 0.50000000000000 0.31084373987414 79.904 > 12 84 Br 0.50000000000000 0.50000000000000 0.31084373987414 79.904 > 12 85 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 10 86 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 10 87 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 10 88 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 10 89 Br 0.00000000000000 0.00000000000000 0.68915626012586 79.904 > 11 90 Br 0.50000000000000 0.00000000000000 0.68915626012586 79.904 > 11 91 Br 0.00000000000000 0.50000000000000 0.68915626012586 79.904 > 11 92 Br 0.50000000000000 0.50000000000000 0.68915626012586 79.904 > 11 93 Br 0.25000000000000 0.25000000000000 0.81084373987414 79.904 > 12 94 Br 0.75000000000000 0.25000000000000 0.81084373987414 79.904 > 12 95 Br 0.25000000000000 0.75000000000000 0.81084373987414 79.904 > 12 96 Br 0.75000000000000 0.75000000000000 0.81084373987414 79.904 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6393726 0.0000000 0.0000000 0.0000000 3.6393726 0.0000000 0.0000000 0.0000000 3.6279633 -------------------------- Born effective charges -------------------------- 1 Li 0.9765411 0.0000000 0.0000000 0.0000000 1.1945759 0.0000000 0.0000000 0.0000000 1.2098905 2 Li 1.1945759 0.0000000 0.0000000 0.0000000 0.9765411 0.0000000 0.0000000 0.0000000 1.2098905 3 Li 0.9765411 0.0000000 0.0000000 0.0000000 1.1945759 0.0000000 0.0000000 0.0000000 1.2098905 4 Li 1.1945759 0.0000000 0.0000000 0.0000000 0.9765411 0.0000000 0.0000000 0.0000000 1.2098905 5 Li 1.2257332 0.0000000 0.0000000 0.0000000 1.2257332 0.0000000 0.0000000 0.0000000 1.0936371 6 Li 1.2257332 0.0000000 0.0000000 0.0000000 1.2257332 0.0000000 0.0000000 0.0000000 1.0936371 7 Li 1.2124931 0.0000000 0.0000000 0.0000000 1.2124931 0.0000000 0.0000000 0.0000000 0.9649157 8 O -2.1478293 0.0000000 0.0000000 0.0000000 -2.1478293 0.0000000 0.0000000 0.0000000 -2.1747359 9 O -2.1478293 0.0000000 0.0000000 0.0000000 -2.1478293 0.0000000 0.0000000 0.0000000 -2.1747359 10 Br -1.2042935 0.0000000 0.0000000 0.0000000 -1.2042935 0.0000000 0.0000000 0.0000000 -1.1907213 11 Br -1.2531207 0.0000000 0.0000000 0.0000000 -1.2531207 0.0000000 0.0000000 0.0000000 -1.2257792 12 Br -1.2531207 0.0000000 0.0000000 0.0000000 -1.2531207 0.0000000 0.0000000 0.0000000 -1.2257792 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 6444/6444 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 462 Number of blocks in projector: 468 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 199 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 134 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 19 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (462, 449), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (6, 6), data: True |-- (19, 19), data: True |-- (102, 102), data: True |-- (134, 128), data: True |-- (199, 192), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.190 Solver_block: 160 / 160 - Time: 0.129 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.327 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 6444/6444 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 462 Number of blocks in projector: 468 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 199 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 134 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 19 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (462, 449), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (6, 6), data: True |-- (19, 19), data: True |-- (102, 102), data: True |-- (134, 128), data: True |-- (199, 192), 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 07:25:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:25:27]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.955365020000000 1.955365020000000 10.671177150000000 b 1.955365020000000 -1.955365020000000 10.671177150000000 c 1.955365020000000 1.955365020000000 -10.671177150000000 Atomic positions (fractional): 1 Li 0.09309367291681 0.59309367291681 0.50000000000000 6.941 2 Li 0.59309367291681 0.09309367291681 0.50000000000000 6.941 3 Li 0.90690632708319 0.40690632708319 0.50000000000000 6.941 4 Li 0.40690632708319 0.90690632708319 0.50000000000000 6.941 5 Li 0.18067792179639 0.18067792179639 0.00000000000000 6.941 6 Li 0.81932207820361 0.81932207820361 0.00000000000000 6.941 7 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 8 O 0.90792392964260 0.90792392964260 0.00000000000000 15.999 9 O 0.09207607035740 0.09207607035740 0.00000000000000 15.999 10 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 11 Br 0.68915626012586 0.68915626012586 0.00000000000000 79.904 12 Br 0.31084373987414 0.31084373987414 0.00000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.821460080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.821460080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.342354300000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.00000000000000 0.09309367291681 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.09309367291681 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.09309367291681 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.09309367291681 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.09309367291681 6.941 > 5 6 Li 0.50000000000000 0.25000000000000 0.09309367291681 6.941 > 5 7 Li 0.00000000000000 0.75000000000000 0.09309367291681 6.941 > 5 8 Li 0.50000000000000 0.75000000000000 0.09309367291681 6.941 > 5 9 Li 0.00000000000000 0.25000000000000 0.40690632708319 6.941 > 9 10 Li 0.50000000000000 0.25000000000000 0.40690632708319 6.941 > 9 11 Li 0.00000000000000 0.75000000000000 0.40690632708319 6.941 > 9 12 Li 0.50000000000000 0.75000000000000 0.40690632708319 6.941 > 9 13 Li 0.25000000000000 0.00000000000000 0.40690632708319 6.941 > 13 14 Li 0.75000000000000 0.00000000000000 0.40690632708319 6.941 > 13 15 Li 0.25000000000000 0.50000000000000 0.40690632708319 6.941 > 13 16 Li 0.75000000000000 0.50000000000000 0.40690632708319 6.941 > 13 17 Li 0.00000000000000 0.00000000000000 0.18067792179639 6.941 > 17 18 Li 0.50000000000000 0.00000000000000 0.18067792179639 6.941 > 17 19 Li 0.00000000000000 0.50000000000000 0.18067792179639 6.941 > 17 20 Li 0.50000000000000 0.50000000000000 0.18067792179639 6.941 > 17 21 Li 0.25000000000000 0.25000000000000 0.31932207820361 6.941 > 21 22 Li 0.75000000000000 0.25000000000000 0.31932207820361 6.941 > 21 23 Li 0.25000000000000 0.75000000000000 0.31932207820361 6.941 > 21 24 Li 0.75000000000000 0.75000000000000 0.31932207820361 6.941 > 21 25 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 25 26 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 25 27 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 25 28 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 25 29 Li 0.00000000000000 0.25000000000000 0.59309367291681 6.941 > 1 30 Li 0.50000000000000 0.25000000000000 0.59309367291681 6.941 > 1 31 Li 0.00000000000000 0.75000000000000 0.59309367291681 6.941 > 1 32 Li 0.50000000000000 0.75000000000000 0.59309367291681 6.941 > 1 33 Li 0.25000000000000 0.00000000000000 0.59309367291681 6.941 > 5 34 Li 0.75000000000000 0.00000000000000 0.59309367291681 6.941 > 5 35 Li 0.25000000000000 0.50000000000000 0.59309367291681 6.941 > 5 36 Li 0.75000000000000 0.50000000000000 0.59309367291681 6.941 > 5 37 Li 0.25000000000000 0.00000000000000 0.90690632708319 6.941 > 9 38 Li 0.75000000000000 0.00000000000000 0.90690632708319 6.941 > 9 39 Li 0.25000000000000 0.50000000000000 0.90690632708319 6.941 > 9 40 Li 0.75000000000000 0.50000000000000 0.90690632708319 6.941 > 9 41 Li 0.00000000000000 0.25000000000000 0.90690632708319 6.941 > 13 42 Li 0.50000000000000 0.25000000000000 0.90690632708319 6.941 > 13 43 Li 0.00000000000000 0.75000000000000 0.90690632708319 6.941 > 13 44 Li 0.50000000000000 0.75000000000000 0.90690632708319 6.941 > 13 45 Li 0.25000000000000 0.25000000000000 0.68067792179639 6.941 > 17 46 Li 0.75000000000000 0.25000000000000 0.68067792179639 6.941 > 17 47 Li 0.25000000000000 0.75000000000000 0.68067792179639 6.941 > 17 48 Li 0.75000000000000 0.75000000000000 0.68067792179639 6.941 > 17 49 Li 0.00000000000000 0.00000000000000 0.81932207820361 6.941 > 21 50 Li 0.50000000000000 0.00000000000000 0.81932207820361 6.941 > 21 51 Li 0.00000000000000 0.50000000000000 0.81932207820361 6.941 > 21 52 Li 0.50000000000000 0.50000000000000 0.81932207820361 6.941 > 21 53 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 25 54 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 25 55 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 25 56 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 25 57 O 0.25000000000000 0.25000000000000 0.40792392964260 15.999 > 57 58 O 0.75000000000000 0.25000000000000 0.40792392964260 15.999 > 57 59 O 0.25000000000000 0.75000000000000 0.40792392964260 15.999 > 57 60 O 0.75000000000000 0.75000000000000 0.40792392964260 15.999 > 57 61 O 0.00000000000000 0.00000000000000 0.09207607035740 15.999 > 61 62 O 0.50000000000000 0.00000000000000 0.09207607035740 15.999 > 61 63 O 0.00000000000000 0.50000000000000 0.09207607035740 15.999 > 61 64 O 0.50000000000000 0.50000000000000 0.09207607035740 15.999 > 61 65 O 0.00000000000000 0.00000000000000 0.90792392964260 15.999 > 57 66 O 0.50000000000000 0.00000000000000 0.90792392964260 15.999 > 57 67 O 0.00000000000000 0.50000000000000 0.90792392964260 15.999 > 57 68 O 0.50000000000000 0.50000000000000 0.90792392964260 15.999 > 57 69 O 0.25000000000000 0.25000000000000 0.59207607035740 15.999 > 61 70 O 0.75000000000000 0.25000000000000 0.59207607035740 15.999 > 61 71 O 0.25000000000000 0.75000000000000 0.59207607035740 15.999 > 61 72 O 0.75000000000000 0.75000000000000 0.59207607035740 15.999 > 61 73 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 73 74 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 73 75 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 73 76 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 73 77 Br 0.25000000000000 0.25000000000000 0.18915626012586 79.904 > 77 78 Br 0.75000000000000 0.25000000000000 0.18915626012586 79.904 > 77 79 Br 0.25000000000000 0.75000000000000 0.18915626012586 79.904 > 77 80 Br 0.75000000000000 0.75000000000000 0.18915626012586 79.904 > 77 81 Br 0.00000000000000 0.00000000000000 0.31084373987414 79.904 > 81 82 Br 0.50000000000000 0.00000000000000 0.31084373987414 79.904 > 81 83 Br 0.00000000000000 0.50000000000000 0.31084373987414 79.904 > 81 84 Br 0.50000000000000 0.50000000000000 0.31084373987414 79.904 > 81 85 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 73 86 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 73 87 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 73 88 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 73 89 Br 0.00000000000000 0.00000000000000 0.68915626012586 79.904 > 77 90 Br 0.50000000000000 0.00000000000000 0.68915626012586 79.904 > 77 91 Br 0.00000000000000 0.50000000000000 0.68915626012586 79.904 > 77 92 Br 0.50000000000000 0.50000000000000 0.68915626012586 79.904 > 77 93 Br 0.25000000000000 0.25000000000000 0.81084373987414 79.904 > 81 94 Br 0.75000000000000 0.25000000000000 0.81084373987414 79.904 > 81 95 Br 0.25000000000000 0.75000000000000 0.81084373987414 79.904 > 81 96 Br 0.75000000000000 0.75000000000000 0.81084373987414 79.904 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6393726 0.0000000 0.0000000 0.0000000 3.6393726 0.0000000 0.0000000 0.0000000 3.6279633 -------------------------- Born effective charges -------------------------- 1 Li 0.9765411 0.0000000 0.0000000 0.0000000 1.1945759 0.0000000 0.0000000 0.0000000 1.2098905 2 Li 1.1945759 0.0000000 0.0000000 0.0000000 0.9765411 0.0000000 0.0000000 0.0000000 1.2098905 3 Li 0.9765411 0.0000000 0.0000000 0.0000000 1.1945759 0.0000000 0.0000000 0.0000000 1.2098905 4 Li 1.1945759 0.0000000 0.0000000 0.0000000 0.9765411 0.0000000 0.0000000 0.0000000 1.2098905 5 Li 1.2257332 0.0000000 0.0000000 0.0000000 1.2257332 0.0000000 0.0000000 0.0000000 1.0936371 6 Li 1.2257332 0.0000000 0.0000000 0.0000000 1.2257332 0.0000000 0.0000000 0.0000000 1.0936371 7 Li 1.2124931 0.0000000 0.0000000 0.0000000 1.2124931 0.0000000 0.0000000 0.0000000 0.9649157 8 O -2.1478293 0.0000000 0.0000000 0.0000000 -2.1478293 0.0000000 0.0000000 0.0000000 -2.1747359 9 O -2.1478293 0.0000000 0.0000000 0.0000000 -2.1478293 0.0000000 0.0000000 0.0000000 -2.1747359 10 Br -1.2042935 0.0000000 0.0000000 0.0000000 -1.2042935 0.0000000 0.0000000 0.0000000 -1.1907213 11 Br -1.2531207 0.0000000 0.0000000 0.0000000 -1.2531207 0.0000000 0.0000000 0.0000000 -1.2257792 12 Br -1.2531207 0.0000000 0.0000000 0.0000000 -1.2531207 0.0000000 0.0000000 0.0000000 -1.2257792 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, 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[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 77, 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: -0.00000002 (xzx) -0.00000002 (xzx) -0.00000002 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:25:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:25:36]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.955365020000000 1.955365020000000 10.671177150000000 b 1.955365020000000 -1.955365020000000 10.671177150000000 c 1.955365020000000 1.955365020000000 -10.671177150000000 Atomic positions (fractional): 1 Li 0.09309367291681 0.59309367291681 0.50000000000000 6.941 2 Li 0.59309367291681 0.09309367291681 0.50000000000000 6.941 3 Li 0.90690632708319 0.40690632708319 0.50000000000000 6.941 4 Li 0.40690632708319 0.90690632708319 0.50000000000000 6.941 5 Li 0.18067792179639 0.18067792179639 0.00000000000000 6.941 6 Li 0.81932207820361 0.81932207820361 0.00000000000000 6.941 7 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 8 O 0.90792392964260 0.90792392964260 0.00000000000000 15.999 9 O 0.09207607035740 0.09207607035740 0.00000000000000 15.999 10 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 11 Br 0.68915626012586 0.68915626012586 0.00000000000000 79.904 12 Br 0.31084373987414 0.31084373987414 0.00000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.821460080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.821460080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.342354300000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.00000000000000 0.09309367291681 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.09309367291681 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.09309367291681 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.09309367291681 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.09309367291681 6.941 > 5 6 Li 0.50000000000000 0.25000000000000 0.09309367291681 6.941 > 5 7 Li 0.00000000000000 0.75000000000000 0.09309367291681 6.941 > 5 8 Li 0.50000000000000 0.75000000000000 0.09309367291681 6.941 > 5 9 Li 0.00000000000000 0.25000000000000 0.40690632708319 6.941 > 9 10 Li 0.50000000000000 0.25000000000000 0.40690632708319 6.941 > 9 11 Li 0.00000000000000 0.75000000000000 0.40690632708319 6.941 > 9 12 Li 0.50000000000000 0.75000000000000 0.40690632708319 6.941 > 9 13 Li 0.25000000000000 0.00000000000000 0.40690632708319 6.941 > 13 14 Li 0.75000000000000 0.00000000000000 0.40690632708319 6.941 > 13 15 Li 0.25000000000000 0.50000000000000 0.40690632708319 6.941 > 13 16 Li 0.75000000000000 0.50000000000000 0.40690632708319 6.941 > 13 17 Li 0.00000000000000 0.00000000000000 0.18067792179639 6.941 > 17 18 Li 0.50000000000000 0.00000000000000 0.18067792179639 6.941 > 17 19 Li 0.00000000000000 0.50000000000000 0.18067792179639 6.941 > 17 20 Li 0.50000000000000 0.50000000000000 0.18067792179639 6.941 > 17 21 Li 0.25000000000000 0.25000000000000 0.31932207820361 6.941 > 21 22 Li 0.75000000000000 0.25000000000000 0.31932207820361 6.941 > 21 23 Li 0.25000000000000 0.75000000000000 0.31932207820361 6.941 > 21 24 Li 0.75000000000000 0.75000000000000 0.31932207820361 6.941 > 21 25 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 25 26 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 25 27 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 25 28 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 25 29 Li 0.00000000000000 0.25000000000000 0.59309367291681 6.941 > 1 30 Li 0.50000000000000 0.25000000000000 0.59309367291681 6.941 > 1 31 Li 0.00000000000000 0.75000000000000 0.59309367291681 6.941 > 1 32 Li 0.50000000000000 0.75000000000000 0.59309367291681 6.941 > 1 33 Li 0.25000000000000 0.00000000000000 0.59309367291681 6.941 > 5 34 Li 0.75000000000000 0.00000000000000 0.59309367291681 6.941 > 5 35 Li 0.25000000000000 0.50000000000000 0.59309367291681 6.941 > 5 36 Li 0.75000000000000 0.50000000000000 0.59309367291681 6.941 > 5 37 Li 0.25000000000000 0.00000000000000 0.90690632708319 6.941 > 9 38 Li 0.75000000000000 0.00000000000000 0.90690632708319 6.941 > 9 39 Li 0.25000000000000 0.50000000000000 0.90690632708319 6.941 > 9 40 Li 0.75000000000000 0.50000000000000 0.90690632708319 6.941 > 9 41 Li 0.00000000000000 0.25000000000000 0.90690632708319 6.941 > 13 42 Li 0.50000000000000 0.25000000000000 0.90690632708319 6.941 > 13 43 Li 0.00000000000000 0.75000000000000 0.90690632708319 6.941 > 13 44 Li 0.50000000000000 0.75000000000000 0.90690632708319 6.941 > 13 45 Li 0.25000000000000 0.25000000000000 0.68067792179639 6.941 > 17 46 Li 0.75000000000000 0.25000000000000 0.68067792179639 6.941 > 17 47 Li 0.25000000000000 0.75000000000000 0.68067792179639 6.941 > 17 48 Li 0.75000000000000 0.75000000000000 0.68067792179639 6.941 > 17 49 Li 0.00000000000000 0.00000000000000 0.81932207820361 6.941 > 21 50 Li 0.50000000000000 0.00000000000000 0.81932207820361 6.941 > 21 51 Li 0.00000000000000 0.50000000000000 0.81932207820361 6.941 > 21 52 Li 0.50000000000000 0.50000000000000 0.81932207820361 6.941 > 21 53 Li 0.25000000000000 0.25000000000000 0.50000000000000 6.941 > 25 54 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 > 25 55 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 > 25 56 Li 0.75000000000000 0.75000000000000 0.50000000000000 6.941 > 25 57 O 0.25000000000000 0.25000000000000 0.40792392964260 15.999 > 57 58 O 0.75000000000000 0.25000000000000 0.40792392964260 15.999 > 57 59 O 0.25000000000000 0.75000000000000 0.40792392964260 15.999 > 57 60 O 0.75000000000000 0.75000000000000 0.40792392964260 15.999 > 57 61 O 0.00000000000000 0.00000000000000 0.09207607035740 15.999 > 61 62 O 0.50000000000000 0.00000000000000 0.09207607035740 15.999 > 61 63 O 0.00000000000000 0.50000000000000 0.09207607035740 15.999 > 61 64 O 0.50000000000000 0.50000000000000 0.09207607035740 15.999 > 61 65 O 0.00000000000000 0.00000000000000 0.90792392964260 15.999 > 57 66 O 0.50000000000000 0.00000000000000 0.90792392964260 15.999 > 57 67 O 0.00000000000000 0.50000000000000 0.90792392964260 15.999 > 57 68 O 0.50000000000000 0.50000000000000 0.90792392964260 15.999 > 57 69 O 0.25000000000000 0.25000000000000 0.59207607035740 15.999 > 61 70 O 0.75000000000000 0.25000000000000 0.59207607035740 15.999 > 61 71 O 0.25000000000000 0.75000000000000 0.59207607035740 15.999 > 61 72 O 0.75000000000000 0.75000000000000 0.59207607035740 15.999 > 61 73 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 73 74 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 73 75 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 73 76 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 73 77 Br 0.25000000000000 0.25000000000000 0.18915626012586 79.904 > 77 78 Br 0.75000000000000 0.25000000000000 0.18915626012586 79.904 > 77 79 Br 0.25000000000000 0.75000000000000 0.18915626012586 79.904 > 77 80 Br 0.75000000000000 0.75000000000000 0.18915626012586 79.904 > 77 81 Br 0.00000000000000 0.00000000000000 0.31084373987414 79.904 > 81 82 Br 0.50000000000000 0.00000000000000 0.31084373987414 79.904 > 81 83 Br 0.00000000000000 0.50000000000000 0.31084373987414 79.904 > 81 84 Br 0.50000000000000 0.50000000000000 0.31084373987414 79.904 > 81 85 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 73 86 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 73 87 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 73 88 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 73 89 Br 0.00000000000000 0.00000000000000 0.68915626012586 79.904 > 77 90 Br 0.50000000000000 0.00000000000000 0.68915626012586 79.904 > 77 91 Br 0.00000000000000 0.50000000000000 0.68915626012586 79.904 > 77 92 Br 0.50000000000000 0.50000000000000 0.68915626012586 79.904 > 77 93 Br 0.25000000000000 0.25000000000000 0.81084373987414 79.904 > 81 94 Br 0.75000000000000 0.25000000000000 0.81084373987414 79.904 > 81 95 Br 0.25000000000000 0.75000000000000 0.81084373987414 79.904 > 81 96 Br 0.75000000000000 0.75000000000000 0.81084373987414 79.904 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6393726 0.0000000 0.0000000 0.0000000 3.6393726 0.0000000 0.0000000 0.0000000 3.6279633 -------------------------- Born effective charges -------------------------- 1 Li 0.9765411 0.0000000 0.0000000 0.0000000 1.1945759 0.0000000 0.0000000 0.0000000 1.2098905 2 Li 1.1945759 0.0000000 0.0000000 0.0000000 0.9765411 0.0000000 0.0000000 0.0000000 1.2098905 3 Li 0.9765411 0.0000000 0.0000000 0.0000000 1.1945759 0.0000000 0.0000000 0.0000000 1.2098905 4 Li 1.1945759 0.0000000 0.0000000 0.0000000 0.9765411 0.0000000 0.0000000 0.0000000 1.2098905 5 Li 1.2257332 0.0000000 0.0000000 0.0000000 1.2257332 0.0000000 0.0000000 0.0000000 1.0936371 6 Li 1.2257332 0.0000000 0.0000000 0.0000000 1.2257332 0.0000000 0.0000000 0.0000000 1.0936371 7 Li 1.2124931 0.0000000 0.0000000 0.0000000 1.2124931 0.0000000 0.0000000 0.0000000 0.9649157 8 O -2.1478293 0.0000000 0.0000000 0.0000000 -2.1478293 0.0000000 0.0000000 0.0000000 -2.1747359 9 O -2.1478293 0.0000000 0.0000000 0.0000000 -2.1478293 0.0000000 0.0000000 0.0000000 -2.1747359 10 Br -1.2042935 0.0000000 0.0000000 0.0000000 -1.2042935 0.0000000 0.0000000 0.0000000 -1.1907213 11 Br -1.2531207 0.0000000 0.0000000 0.0000000 -1.2531207 0.0000000 0.0000000 0.0000000 -1.2257792 12 Br -1.2531207 0.0000000 0.0000000 0.0000000 -1.2531207 0.0000000 0.0000000 0.0000000 -1.2257792 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xzx) -0.00000002 (xzx) -0.00000002 (xxz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 13 52 ] Grid generation matrix: [ 0 13 13 ] [ 13 0 13 ] [ 2 2 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.76, Number of G-points: 285, 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: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 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 2.247 ( 0.000 0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 4.671 ( 0.000 0.000 0.000) 0.000 4.671 ( 0.000 0.000 0.000) 0.000 4.742 ( 0.000 0.000 0.000) 0.000 4.770 ( 0.000 0.000 0.000) 0.000 4.770 ( 0.000 0.000 0.000) 0.000 6.699 ( 0.000 0.000 0.000) 0.000 6.699 ( 0.000 0.000 0.000) 0.000 6.808 ( 0.000 0.000 0.000) 0.000 6.808 ( 0.000 0.000 0.000) 0.000 6.808 ( 0.000 0.000 0.000) 0.000 7.617 ( 0.000 0.000 0.000) 0.000 7.999 ( 0.000 0.000 0.000) 0.000 8.009 ( 0.000 0.000 0.000) 0.000 8.009 ( 0.000 0.000 0.000) 0.000 10.709 ( 0.000 0.000 0.000) 0.000 10.709 ( 0.000 0.000 0.000) 0.000 10.784 ( 0.000 0.000 0.000) 0.000 10.784 ( 0.000 0.000 0.000) 0.000 12.435 ( 0.000 0.000 0.000) 0.000 12.951 ( 0.000 0.000 0.000) 0.000 13.908 ( 0.000 0.000 0.000) 0.000 15.046 ( 0.000 0.000 0.000) 0.000 15.283 ( 0.000 0.000 0.000) 0.000 15.283 ( 0.000 0.000 0.000) 0.000 15.323 ( 0.000 0.000 0.000) 0.000 15.323 ( 0.000 0.000 0.000) 0.000 17.475 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 18.939 18.939 0.000) 26.784 0.832 ( 21.189 21.189 0.000) 29.965 1.421 ( 32.357 32.357 0.000) 45.760 2.229 ( -0.476 -0.476 0.000) 0.674 2.324 ( 3.761 3.761 0.000) 5.318 2.496 ( -1.931 -1.931 0.000) 2.730 2.554 ( 2.224 2.224 0.000) 3.145 3.185 ( 0.371 0.371 0.000) 0.525 3.227 ( 1.845 1.845 0.000) 2.609 4.670 ( -1.750 -1.750 0.000) 2.475 4.778 ( 5.263 5.263 0.000) 7.443 4.866 ( 4.626 4.626 0.000) 6.543 5.190 ( 18.791 18.791 0.000) 26.574 5.945 ( -6.857 -6.857 0.000) 9.698 6.151 ( -2.405 -2.405 0.000) 3.402 6.345 ( -16.118 -16.118 0.000) 22.794 6.618 ( -6.630 -6.630 0.000) 9.376 7.006 ( 9.416 9.416 0.000) 13.316 7.410 ( -8.551 -8.551 0.000) 12.093 7.481 ( 13.832 13.832 0.000) 19.561 7.924 ( 11.830 11.830 0.000) 16.730 8.373 ( 14.421 14.421 0.000) 20.394 8.962 ( 24.481 24.481 0.000) 34.621 10.636 ( -3.221 -3.221 0.000) 4.554 10.737 ( 1.317 1.317 0.000) 1.862 10.858 ( 3.826 3.826 0.000) 5.411 12.524 ( 3.825 3.825 0.000) 5.409 12.761 ( -7.054 -7.054 0.000) 9.976 13.543 ( -13.689 -13.689 0.000) 19.359 13.762 ( 9.730 9.730 0.000) 13.760 14.907 ( -1.826 -1.826 0.000) 2.583 15.152 ( -6.554 -6.554 0.000) 9.269 15.174 ( -7.472 -7.472 0.000) 10.568 15.924 ( 21.831 21.831 0.000) 30.874 16.813 ( -20.043 -20.043 0.000) 28.346 17.539 ( -0.173 -0.173 0.000) 0.244 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 15.527 15.527 0.000) 21.958 1.631 ( 18.599 18.599 0.000) 26.302 2.257 ( 2.476 2.476 0.000) 3.502 2.283 ( 7.381 7.381 0.000) 10.439 2.520 ( 5.864 5.864 0.000) 8.293 2.661 ( 14.534 14.534 0.000) 20.554 2.683 ( 4.276 4.276 0.000) 6.047 3.155 ( -1.826 -1.826 0.000) 2.582 3.259 ( -0.584 -0.584 0.000) 0.826 4.648 ( 1.027 1.027 0.000) 1.452 5.056 ( 8.171 8.171 0.000) 11.555 5.096 ( 6.414 6.414 0.000) 9.071 5.390 ( -11.609 -11.609 0.000) 16.417 5.678 ( -15.906 -15.906 0.000) 22.494 6.074 ( 23.109 23.109 0.000) 32.681 6.376 ( -6.173 -6.173 0.000) 8.730 6.622 ( 15.731 15.731 0.000) 22.248 7.122 ( -7.663 -7.663 0.000) 10.838 7.509 ( 16.367 16.367 0.000) 23.147 8.130 ( 20.186 20.186 0.000) 28.547 8.360 ( 9.480 9.480 0.000) 13.407 8.872 ( 9.337 9.337 0.000) 13.204 9.817 ( 18.169 18.169 0.000) 25.695 10.523 ( -1.636 -1.636 0.000) 2.313 10.796 ( 1.309 1.309 0.000) 1.851 11.072 ( 6.455 6.455 0.000) 9.129 12.482 ( -7.095 -7.095 0.000) 10.034 12.644 ( 0.792 0.792 0.000) 1.120 13.060 ( -9.669 -9.669 0.000) 13.674 14.139 ( 8.224 8.224 0.000) 11.631 14.755 ( -13.444 -13.444 0.000) 19.012 14.781 ( -12.054 -12.054 0.000) 17.047 14.872 ( -0.310 -0.310 0.000) 0.438 15.881 ( -25.363 -25.363 0.000) 35.869 16.738 ( 18.328 18.328 0.000) 25.920 17.466 ( -2.997 -2.997 0.000) 4.239 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 11.163 11.163 0.000) 15.786 2.189 ( 8.579 8.579 0.000) 12.133 2.483 ( 5.324 5.324 0.000) 7.529 2.483 ( 9.346 9.346 0.000) 13.217 2.763 ( 6.223 6.223 0.000) 8.800 2.880 ( 5.483 5.483 0.000) 7.754 3.070 ( -2.005 -2.005 0.000) 2.835 3.154 ( 5.767 5.767 0.000) 8.156 3.213 ( 1.088 1.088 0.000) 1.539 4.757 ( 4.413 4.413 0.000) 6.241 5.066 ( -5.861 -5.861 0.000) 8.289 5.133 ( -12.051 -12.051 0.000) 17.043 5.310 ( 2.494 2.494 0.000) 3.527 5.313 ( 3.850 3.850 0.000) 5.444 6.047 ( -11.520 -11.520 0.000) 16.292 6.799 ( 12.694 12.694 0.000) 17.952 6.841 ( -4.621 -4.621 0.000) 6.535 7.195 ( 11.997 11.997 0.000) 16.967 8.339 ( 25.637 25.637 0.000) 36.257 8.698 ( 8.756 8.756 0.000) 12.383 9.038 ( 14.703 14.703 0.000) 20.792 9.117 ( 14.036 14.036 0.000) 19.849 10.366 ( 9.757 9.757 0.000) 13.798 10.538 ( 2.211 2.211 0.000) 3.127 10.806 ( -1.288 -1.288 0.000) 1.822 11.295 ( 4.067 4.067 0.000) 5.751 12.172 ( -9.301 -9.301 0.000) 13.153 12.510 ( -6.523 -6.523 0.000) 9.224 12.806 ( -4.832 -4.832 0.000) 6.833 14.149 ( -16.919 -16.919 0.000) 23.928 14.229 ( -15.680 -15.680 0.000) 22.175 14.293 ( -2.425 -2.425 0.000) 3.430 14.871 ( 0.166 0.166 0.000) 0.235 14.985 ( -17.682 -17.682 0.000) 25.007 17.334 ( 12.078 12.078 0.000) 17.081 17.361 ( -1.436 -1.436 0.000) 2.030 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( 7.228 7.228 0.000) 10.222 2.416 ( 4.245 4.245 0.000) 6.004 2.662 ( 2.859 2.859 0.000) 4.044 2.807 ( 4.820 4.820 0.000) 6.816 2.994 ( 5.361 5.361 0.000) 7.581 3.038 ( 1.137 1.137 0.000) 1.608 3.094 ( 5.114 5.114 0.000) 7.233 3.197 ( 2.593 2.593 0.000) 3.667 3.345 ( 0.771 0.771 0.000) 1.091 4.696 ( -10.482 -10.482 0.000) 14.824 4.848 ( -5.962 -5.962 0.000) 8.432 4.961 ( 5.122 5.122 0.000) 7.243 5.135 ( -10.384 -10.384 0.000) 14.686 5.271 ( -10.956 -10.956 0.000) 15.495 5.553 ( -7.960 -7.960 0.000) 11.257 6.880 ( 5.691 5.691 0.000) 8.048 7.145 ( 6.707 6.707 0.000) 9.485 7.505 ( 3.521 3.521 0.000) 4.980 9.071 ( -1.188 -1.188 0.000) 1.680 9.078 ( 9.844 9.844 0.000) 13.922 9.419 ( 27.728 27.728 0.000) 39.213 10.147 ( 25.863 25.863 0.000) 36.576 10.603 ( 2.685 2.685 0.000) 3.797 10.646 ( -7.474 -7.474 0.000) 10.569 10.682 ( 5.377 5.377 0.000) 7.605 11.369 ( 0.117 0.117 0.000) 0.166 11.707 ( -14.356 -14.356 0.000) 20.303 12.238 ( -6.786 -6.786 0.000) 9.597 12.570 ( -7.238 -7.238 0.000) 10.237 13.460 ( -17.709 -17.709 0.000) 25.045 13.577 ( -17.115 -17.115 0.000) 24.204 13.943 ( -11.456 -11.456 0.000) 16.201 14.544 ( -7.720 -7.720 0.000) 10.918 14.880 ( 0.225 0.225 0.000) 0.318 17.403 ( 3.559 3.559 0.000) 5.034 17.712 ( 7.461 7.461 0.000) 10.551 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( 2.891 2.891 0.000) 4.088 2.565 ( 3.989 3.989 0.000) 5.642 2.724 ( 1.157 1.157 0.000) 1.637 2.852 ( -1.037 -1.037 0.000) 1.466 3.147 ( 2.998 2.998 0.000) 4.239 3.174 ( 3.679 3.679 0.000) 5.203 3.264 ( 3.419 3.419 0.000) 4.835 3.282 ( -2.679 -2.679 0.000) 3.789 3.357 ( 3.619 3.619 0.000) 5.119 4.319 ( -8.035 -8.035 0.000) 11.364 4.586 ( -6.883 -6.883 0.000) 9.735 4.605 ( -17.461 -17.461 0.000) 24.694 4.662 ( -11.986 -11.986 0.000) 16.951 5.085 ( 0.662 0.662 0.000) 0.936 5.387 ( -3.802 -3.802 0.000) 5.377 7.128 ( 5.382 5.382 0.000) 7.611 7.454 ( 9.912 9.912 0.000) 14.018 7.491 ( -3.421 -3.421 0.000) 4.837 9.032 ( -0.423 -0.423 0.000) 0.598 9.386 ( 5.122 5.122 0.000) 7.243 10.199 ( -14.108 -14.108 0.000) 19.952 10.442 ( 23.051 23.051 0.000) 32.600 10.611 ( -1.780 -1.780 0.000) 2.517 10.929 ( 2.629 2.629 0.000) 3.719 11.001 ( 10.989 10.989 0.000) 15.541 11.186 ( -0.491 -0.491 0.000) 0.694 11.384 ( 1.826 1.826 0.000) 2.583 11.996 ( -5.349 -5.349 0.000) 7.565 12.262 ( -8.244 -8.244 0.000) 11.659 12.786 ( -16.149 -16.149 0.000) 22.837 12.906 ( -16.706 -16.706 0.000) 23.626 13.569 ( -7.275 -7.275 0.000) 10.288 14.282 ( -5.097 -5.097 0.000) 7.209 14.887 ( 0.140 0.140 0.000) 0.199 17.594 ( 5.284 5.284 0.000) 7.472 17.940 ( 4.260 4.260 0.000) 6.025 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.655 ( 2.275 2.275 0.000) 3.218 2.666 ( 1.244 1.244 0.000) 1.760 2.783 ( 1.479 1.479 0.000) 2.092 2.783 ( -2.045 -2.045 0.000) 2.893 3.157 ( -2.561 -2.561 0.000) 3.622 3.229 ( 1.104 1.104 0.000) 1.561 3.276 ( 1.424 1.424 0.000) 2.014 3.356 ( 1.189 1.189 0.000) 1.682 3.453 ( 0.982 0.982 0.000) 1.388 4.085 ( -7.476 -7.476 0.000) 10.573 4.130 ( -0.995 -0.995 0.000) 1.407 4.272 ( -7.071 -7.071 0.000) 10.000 4.373 ( -3.098 -3.098 0.000) 4.381 5.050 ( -1.284 -1.284 0.000) 1.816 5.251 ( -2.289 -2.289 0.000) 3.237 7.259 ( 1.421 1.421 0.000) 2.010 7.340 ( -2.794 -2.794 0.000) 3.952 7.874 ( 8.788 8.788 0.000) 12.429 9.039 ( 0.440 0.440 0.000) 0.622 9.495 ( 1.013 1.013 0.000) 1.432 9.639 ( -10.817 -10.817 0.000) 15.297 10.526 ( -1.622 -1.622 0.000) 2.294 10.560 ( -7.165 -7.165 0.000) 10.133 11.231 ( 16.221 16.221 0.000) 22.940 11.491 ( 12.042 12.042 0.000) 17.030 11.545 ( 5.244 5.244 0.000) 7.416 11.546 ( 5.998 5.998 0.000) 8.483 11.784 ( -7.483 -7.483 0.000) 10.582 11.959 ( -4.992 -4.992 0.000) 7.060 12.239 ( -10.220 -10.220 0.000) 14.453 12.294 ( -13.175 -13.175 0.000) 18.633 13.376 ( -2.467 -2.467 0.000) 3.489 14.160 ( -1.331 -1.331 0.000) 1.882 14.891 ( 0.045 0.045 0.000) 0.064 17.756 ( 2.344 2.344 0.000) 3.315 18.051 ( 1.424 1.424 0.000) 2.014 ======================= Grid point 13 (8/84) ======================= q-point: (-0.48 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 0.000 -4.269 -0.104) 4.270 2.385 ( 0.000 -3.918 -0.085) 3.919 2.395 ( -0.000 2.633 0.110) 2.635 2.448 ( 0.000 1.089 -1.292) 1.690 2.831 ( -0.000 -2.954 1.021) 3.125 2.916 ( 0.000 -1.979 0.008) 1.979 3.062 ( -0.000 -1.993 2.882) 3.504 3.244 ( 0.000 1.444 -1.442) 2.041 3.592 ( 0.000 -3.041 -1.389) 3.343 4.623 ( 0.000 0.262 -0.762) 0.806 5.247 ( 0.000 -1.840 -0.107) 1.843 5.317 ( -0.000 -12.528 3.233) 12.938 5.667 ( 0.000 11.225 -3.548) 11.772 5.787 ( 0.000 -2.896 -0.046) 2.896 6.565 ( -0.000 1.873 1.328) 2.296 7.750 ( 0.000 -5.614 -0.695) 5.657 7.897 ( 0.000 -8.607 -1.728) 8.779 8.009 ( 0.000 -2.610 0.003) 2.610 8.125 ( -0.000 4.501 1.329) 4.693 8.278 ( -0.000 -11.580 1.271) 11.649 8.361 ( -0.000 -7.376 2.025) 7.649 9.266 ( 0.000 11.381 -0.971) 11.423 10.113 ( 0.000 -15.073 -7.504) 16.838 10.375 ( -0.000 1.438 0.184) 1.449 10.467 ( 0.000 3.892 -0.237) 3.899 10.576 ( -0.000 8.662 6.287) 10.704 11.826 ( -0.000 3.223 1.790) 3.687 13.312 ( 0.000 -10.656 -15.878) 19.122 13.484 ( -0.000 5.231 10.471) 11.705 14.103 ( -0.000 2.560 3.552) 4.379 14.894 ( 0.000 -0.286 -1.998) 2.019 15.182 ( -0.000 0.293 0.002) 0.293 15.223 ( 0.000 0.295 -0.013) 0.295 15.634 ( -0.000 -20.217 13.748) 24.449 16.100 ( 0.000 21.300 -13.406) 25.168 16.707 ( -0.000 0.916 1.661) 1.897 ======================= Grid point 14 (9/84) ======================= q-point: (-0.48 -0.02 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( 2.992 -6.656 -0.259) 7.302 2.311 ( 2.099 -5.480 0.399) 5.882 2.436 ( 2.972 -4.992 0.842) 5.870 2.468 ( 3.840 -0.740 0.706) 3.974 2.753 ( 3.122 -6.255 -3.730) 7.923 2.868 ( 2.397 -5.000 -0.343) 5.556 3.061 ( 1.649 0.147 6.345) 6.557 3.252 ( -0.647 -0.926 -1.142) 1.606 3.444 ( -2.944 -7.027 -3.191) 8.260 4.634 ( -0.408 2.285 -2.699) 3.559 4.990 ( -4.186 -12.050 3.748) 13.296 5.315 ( 12.402 -5.681 -0.389) 13.647 5.610 ( -3.246 -4.418 2.637) 6.084 6.112 ( 15.871 3.767 -6.621) 17.605 6.422 ( -19.060 1.504 0.985) 19.145 7.024 ( -39.354 -4.561 0.244) 39.618 7.097 ( -28.933 -7.251 -1.645) 29.874 8.016 ( 1.467 -7.999 8.961) 12.101 8.136 ( 9.066 -7.352 -1.734) 11.800 8.338 ( 25.436 -23.460 1.162) 34.622 8.788 ( 37.600 -14.632 0.385) 40.349 9.536 ( -2.787 -3.922 -7.162) 8.628 9.876 ( 11.487 -0.404 -5.054) 12.556 10.403 ( 0.384 3.604 2.705) 4.522 10.646 ( 9.930 3.251 3.418) 10.993 10.766 ( -1.699 10.147 1.458) 10.392 11.937 ( -0.796 8.136 5.846) 10.051 13.024 ( -7.827 -8.914 -16.533) 20.348 13.397 ( -7.874 -5.741 -2.743) 10.123 14.135 ( -10.029 12.143 9.708) 18.501 14.702 ( -11.837 -10.238 10.871) 19.055 14.933 ( -22.840 1.227 0.438) 22.877 15.034 ( -12.017 5.948 -5.785) 14.603 15.353 ( -4.403 -9.757 4.252) 11.518 16.656 ( 14.359 15.827 -8.209) 22.892 16.919 ( 15.088 2.241 1.622) 15.340 ======================= Grid point 15 (10/84) ======================= q-point: (-0.48 -0.02 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 4.689 -11.319 -2.775) 12.562 2.256 ( 4.400 -7.514 -0.186) 8.710 2.372 ( 8.511 -10.832 4.300) 14.431 2.530 ( 6.680 -3.441 3.623) 8.343 2.690 ( 3.608 -8.182 -5.132) 10.310 2.888 ( 5.938 -0.612 -2.728) 6.563 3.076 ( -0.490 -1.175 4.881) 5.044 3.194 ( 1.112 -4.024 -0.460) 4.200 3.281 ( -0.542 -5.038 -1.846) 5.393 4.690 ( 2.631 -4.553 1.871) 5.582 4.811 ( -0.392 6.456 -1.722) 6.693 5.329 ( 0.002 -9.724 3.571) 10.359 5.470 ( 4.408 -9.058 1.069) 10.130 5.835 ( -30.270 -4.502 -3.860) 30.845 6.181 ( -15.580 1.106 0.055) 15.619 6.513 ( -6.646 3.058 3.496) 8.108 6.898 ( 9.422 2.809 -14.175) 17.251 7.586 ( -4.154 -19.416 7.446) 21.206 8.337 ( 25.989 -26.072 0.235) 36.813 8.527 ( 19.490 4.761 7.692) 21.487 9.019 ( 26.937 -22.974 0.186) 35.404 9.101 ( -4.378 -20.431 -7.396) 22.165 10.309 ( 9.206 4.055 0.072) 10.060 10.433 ( 6.275 -2.942 4.634) 8.337 10.869 ( -3.557 5.245 -2.545) 6.829 11.024 ( 15.251 6.840 1.347) 16.769 12.059 ( -4.808 8.278 6.856) 11.775 12.784 ( -9.385 4.529 -13.592) 17.127 13.055 ( -9.500 -7.813 -11.759) 17.016 14.112 ( -16.939 10.406 0.574) 19.888 14.333 ( -7.214 -4.564 26.997) 28.315 14.479 ( -25.310 4.035 1.728) 25.687 14.786 ( -19.896 2.418 -1.726) 20.117 15.201 ( -7.053 6.741 -6.477) 11.710 17.135 ( 15.276 0.837 -0.527) 15.308 17.281 ( 11.173 6.020 -4.093) 13.335 ======================= Grid point 16 (11/84) ======================= q-point: (-0.48 -0.02 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 9.991 -9.991 -6.527) 15.565 2.204 ( 8.803 -8.803 -1.371) 12.525 2.357 ( 9.613 -9.613 4.791) 14.415 2.587 ( 7.812 -7.812 10.009) 14.908 2.622 ( 5.005 -5.005 -5.676) 9.073 2.987 ( 4.647 -4.647 -4.396) 7.907 3.014 ( -1.249 1.249 3.857) 4.242 3.164 ( 3.312 -3.312 -0.605) 4.723 3.230 ( 2.363 -2.363 -0.893) 3.460 4.648 ( 6.047 -6.047 5.665) 10.258 5.108 ( -3.181 3.181 1.981) 4.915 5.178 ( -7.363 7.363 -5.855) 11.946 5.231 ( -3.647 3.647 1.459) 5.360 5.432 ( 0.473 -0.473 -4.493) 4.543 6.006 ( -11.335 11.335 2.740) 16.263 6.696 ( 13.243 -13.243 5.431) 19.499 6.862 ( -4.122 4.122 -1.369) 5.988 7.413 ( 12.901 -12.901 -14.390) 23.237 8.349 ( 24.933 -24.933 -1.108) 35.279 8.717 ( 8.503 -8.503 -1.274) 12.092 8.905 ( 3.821 -3.821 14.157) 15.153 9.050 ( 26.059 -26.059 0.806) 36.861 10.249 ( 9.217 -9.217 5.844) 14.285 10.641 ( 3.073 -3.073 -4.888) 6.540 10.844 ( -3.695 3.695 -2.502) 5.793 11.294 ( 3.977 -3.977 0.102) 5.625 12.081 ( -8.681 8.681 3.317) 12.717 12.771 ( -9.908 9.908 -4.706) 14.781 12.862 ( -0.989 0.989 -16.857) 16.915 14.058 ( 1.590 -1.590 21.128) 21.247 14.155 ( -16.807 16.807 -0.409) 23.772 14.224 ( -15.781 15.781 0.333) 22.321 14.618 ( -11.090 11.090 6.604) 17.017 15.211 ( -9.600 9.600 -7.118) 15.330 17.291 ( 9.590 -9.590 0.832) 13.588 17.470 ( 0.408 -0.408 -5.134) 5.166 ======================= Grid point 20 (12/84) ======================= q-point: ( 0.52 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( -4.342 3.280 -0.108) 5.443 2.403 ( -3.339 1.884 -0.329) 3.847 2.435 ( 1.847 3.734 0.174) 4.169 2.471 ( 1.588 2.254 0.997) 2.932 2.855 ( -3.051 2.423 -0.503) 3.929 2.941 ( -1.894 2.400 0.167) 3.062 3.084 ( -1.717 2.271 -2.400) 3.724 3.243 ( 0.951 0.005 1.132) 1.479 3.542 ( -2.579 -4.563 1.050) 5.345 4.608 ( 0.558 -1.552 0.754) 1.813 5.210 ( -8.293 -7.378 -1.466) 11.196 5.392 ( -1.913 13.081 0.111) 13.220 5.609 ( 2.827 -1.438 -0.630) 3.234 6.072 ( 0.482 20.890 2.391) 21.032 6.395 ( 0.881 -15.727 -0.461) 15.759 7.081 ( -1.476 -47.752 0.216) 47.775 7.200 ( -2.739 -37.803 0.314) 37.903 8.055 ( -0.042 9.936 -1.921) 10.120 8.296 ( -4.969 -3.094 -0.715) 5.897 8.749 ( -16.101 30.078 -0.994) 34.131 9.018 ( -6.934 45.621 -0.270) 46.146 9.347 ( 12.712 8.577 1.754) 15.435 10.109 ( -12.817 -0.175 6.758) 14.491 10.337 ( 0.312 -1.443 1.452) 2.070 10.509 ( 11.673 0.330 -4.516) 12.520 10.619 ( 2.613 5.503 -2.882) 6.739 11.821 ( 3.202 -0.533 -1.911) 3.767 13.222 ( -9.878 -10.389 13.279) 19.541 13.407 ( 4.542 -6.842 -7.504) 11.124 13.980 ( 3.450 -11.971 -2.472) 12.701 14.838 ( -4.263 -9.583 -5.308) 11.756 14.916 ( 0.616 -23.254 0.986) 23.284 14.938 ( 3.595 -16.156 3.734) 16.967 15.593 ( -10.902 -10.385 -6.492) 16.397 16.343 ( 12.440 21.613 7.304) 25.985 16.898 ( 0.484 16.781 -1.447) 16.850 ======================= Grid point 21 (13/84) ======================= q-point: ( 0.52 -0.02 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( -7.356 4.163 0.378) 8.460 2.369 ( -4.863 3.858 -0.501) 6.228 2.518 ( -3.173 4.914 -0.662) 5.887 2.567 ( -0.178 6.086 -1.163) 6.198 2.833 ( -5.936 4.719 3.399) 8.310 2.937 ( -4.335 4.568 0.554) 6.322 3.108 ( -2.106 3.034 -3.748) 5.262 3.234 ( -0.997 -1.079 0.890) 1.718 3.382 ( -4.196 -2.963 0.871) 5.210 4.618 ( 4.698 -1.414 2.558) 5.533 4.929 ( -10.077 -1.324 -2.440) 10.452 5.487 ( -5.319 -0.738 -3.291) 6.299 5.628 ( -6.379 4.496 -0.899) 7.856 5.924 ( -4.734 -29.125 1.962) 29.573 6.208 ( -4.580 -19.567 0.720) 20.108 6.390 ( 8.054 -18.585 -1.710) 20.327 6.784 ( 8.351 8.419 10.196) 15.638 7.939 ( -15.480 -6.226 -9.206) 19.057 8.414 ( 5.740 15.150 -2.213) 16.352 8.848 ( -24.753 26.387 -0.344) 36.181 9.464 ( -19.943 21.728 2.686) 29.615 9.505 ( -19.837 8.039 6.264) 22.302 10.135 ( 9.087 14.164 2.665) 17.038 10.462 ( 2.791 5.199 -3.454) 6.838 10.712 ( 10.284 -3.754 -2.732) 11.283 10.871 ( 7.844 12.431 -1.778) 14.806 11.908 ( 6.992 -2.472 -6.377) 9.780 12.780 ( -3.741 -16.915 12.836) 21.561 13.184 ( -4.794 -13.361 7.185) 15.909 13.852 ( 12.711 -17.756 -2.493) 21.979 14.395 ( 1.359 -27.392 -4.972) 27.873 14.460 ( -2.344 -13.911 -15.113) 20.674 14.765 ( 0.047 -17.129 6.314) 18.256 15.179 ( -3.716 -10.167 -0.396) 10.831 16.977 ( 10.982 16.810 6.525) 21.113 17.258 ( -0.571 17.607 -2.093) 17.740 ======================= Grid point 22 (14/84) ======================= q-point: ( 0.52 -0.02 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( -9.043 6.587 3.760) 11.803 2.345 ( -6.008 4.549 0.965) 7.597 2.534 ( -6.985 7.340 -2.480) 10.431 2.682 ( -2.824 8.469 -3.159) 9.470 2.776 ( -8.760 4.816 0.605) 10.015 2.987 ( -0.381 3.026 -1.320) 3.323 3.089 ( -4.457 2.609 1.276) 5.320 3.192 ( -1.116 -0.292 0.752) 1.377 3.300 ( -3.201 1.668 -0.364) 3.628 4.767 ( 2.521 4.184 0.541) 4.914 4.822 ( 4.461 1.949 -0.271) 4.876 5.243 ( -5.370 -18.700 0.612) 19.465 5.283 ( -4.276 -11.168 -2.432) 12.203 5.453 ( -1.709 -8.411 1.617) 8.734 5.795 ( 9.991 -20.150 -2.049) 22.584 6.624 ( 8.831 15.279 -2.756) 17.862 7.066 ( -10.175 2.902 7.802) 13.146 7.592 ( -7.888 5.173 4.116) 10.292 8.813 ( 2.769 11.322 -8.226) 14.266 8.878 ( -26.280 27.832 0.495) 38.282 9.046 ( -17.075 -1.210 1.873) 17.220 9.570 ( -25.612 28.668 -1.173) 38.460 10.422 ( -6.707 4.183 -4.736) 9.214 10.612 ( 4.925 8.810 1.782) 10.249 10.773 ( 4.492 -5.680 0.518) 7.260 11.274 ( 5.412 9.033 -0.499) 10.542 11.923 ( 6.781 -9.083 -3.566) 11.883 12.558 ( 10.768 -13.304 6.432) 18.284 12.862 ( -0.909 -9.471 15.055) 17.809 13.793 ( 17.268 -15.529 0.180) 23.224 13.969 ( 9.793 -23.217 -1.368) 25.235 14.168 ( -6.315 -12.112 -20.495) 24.630 14.426 ( 7.886 -14.132 -1.903) 16.295 15.077 ( 4.265 -5.135 5.377) 8.572 17.363 ( 2.368 7.866 4.423) 9.330 17.507 ( -3.999 11.163 -0.716) 11.879 ======================= Grid point 26 (15/84) ======================= q-point: ( 0.04 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( -0.000 30.442 -0.000) 30.442 0.657 ( -0.000 32.301 -0.000) 32.301 0.971 ( -0.000 47.301 -0.000) 47.301 2.246 ( 0.000 -0.124 0.000) 0.124 2.273 ( -0.000 2.528 -0.000) 2.528 2.521 ( -0.000 1.098 -0.000) 1.098 2.530 ( 0.000 -2.667 0.000) 2.667 3.182 ( -0.000 1.721 -0.000) 1.721 3.207 ( -0.000 2.953 -0.000) 2.953 4.695 ( 0.000 -2.228 0.000) 2.228 4.701 ( -0.000 2.938 -0.000) 2.938 4.830 ( -0.000 5.954 -0.000) 5.954 4.982 ( -0.000 18.472 -0.000) 18.472 5.913 ( -0.000 0.276 -0.000) 0.276 6.230 ( 0.000 -26.228 0.000) 26.228 6.736 ( 0.000 -5.575 0.000) 5.575 6.749 ( -0.000 5.064 -0.000) 5.064 6.862 ( -0.000 5.459 -0.000) 5.459 7.208 ( -0.000 9.141 -0.000) 9.141 7.597 ( 0.000 -10.740 0.000) 10.740 7.803 ( -0.000 16.862 -0.000) 16.862 8.030 ( -0.000 2.117 -0.000) 2.117 8.797 ( -0.000 45.102 -0.000) 45.102 10.657 ( 0.000 -5.277 0.000) 5.277 10.733 ( -0.000 2.256 -0.000) 2.256 10.764 ( 0.000 -1.955 0.000) 1.955 12.486 ( -0.000 5.089 -0.000) 5.089 12.838 ( 0.000 -9.394 0.000) 9.394 13.655 ( -0.000 12.426 -0.000) 12.426 13.688 ( 0.000 -19.254 0.000) 19.254 14.929 ( 0.000 -4.661 0.000) 4.661 15.277 ( 0.000 -0.603 0.000) 0.603 15.317 ( 0.000 -0.605 0.000) 0.605 15.632 ( -0.000 24.940 -0.000) 24.940 17.007 ( 0.000 -24.275 0.000) 24.275 17.516 ( 0.000 -0.609 0.000) 0.609 ======================= Grid point 27 (16/84) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 4.202 25.909 -0.000) 26.248 1.318 ( 12.109 26.536 -0.000) 29.168 2.034 ( 16.376 26.879 -0.000) 31.475 2.233 ( -0.050 0.907 -0.000) 0.908 2.402 ( 5.532 3.811 0.000) 6.718 2.491 ( 2.688 3.053 -0.000) 4.068 2.602 ( 3.828 2.781 0.000) 4.732 3.196 ( -2.014 0.725 -0.000) 2.140 3.267 ( -0.258 1.732 -0.000) 1.751 4.652 ( -1.179 0.462 -0.000) 1.266 4.885 ( 8.558 5.965 0.000) 10.431 5.013 ( 2.217 10.027 -0.000) 10.269 5.411 ( 1.932 -31.042 0.000) 31.102 5.641 ( 18.385 24.757 -0.000) 30.837 6.292 ( -37.014 2.933 -0.000) 37.130 6.419 ( 3.517 21.411 -0.000) 21.698 6.525 ( -8.551 -2.444 -0.000) 8.893 7.203 ( 14.405 11.255 0.000) 18.280 7.304 ( -8.279 -1.999 -0.000) 8.517 7.744 ( 18.903 13.104 0.000) 23.001 8.237 ( 3.447 19.084 -0.000) 19.393 8.455 ( 28.236 -0.880 0.000) 28.250 9.648 ( 0.851 37.219 -0.000) 37.229 10.520 ( 1.223 -8.295 0.000) 8.384 10.785 ( -0.057 2.890 -0.000) 2.890 10.872 ( 12.540 -1.638 0.000) 12.647 12.600 ( -4.445 -8.312 0.000) 9.425 12.628 ( 0.562 6.088 -0.000) 6.114 13.215 ( -5.497 -17.707 0.000) 18.540 14.000 ( 5.181 13.838 -0.000) 14.776 14.875 ( -0.220 -1.122 0.000) 1.143 15.063 ( -15.180 -3.110 -0.000) 15.496 15.080 ( -17.706 -2.801 -0.000) 17.926 16.288 ( -14.431 -31.298 0.000) 34.465 16.354 ( 19.162 20.330 -0.000) 27.937 17.464 ( 2.589 -7.521 0.000) 7.955 ======================= Grid point 28 (17/84) ======================= q-point: ( 0.04 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 7.031 17.544 -0.000) 18.900 1.999 ( 10.020 17.298 -0.000) 19.990 2.337 ( 5.361 6.125 -0.000) 8.140 2.389 ( 3.909 4.716 -0.000) 6.126 2.612 ( 8.249 3.154 0.000) 8.832 2.761 ( 6.278 3.848 0.000) 7.364 2.968 ( 11.159 14.643 -0.000) 18.411 3.136 ( -4.030 0.135 -0.000) 4.032 3.241 ( -2.184 -1.195 -0.000) 2.490 4.697 ( 1.418 4.070 -0.000) 4.310 4.988 ( 4.673 -19.634 0.000) 20.183 5.213 ( 8.023 8.143 -0.000) 11.431 5.264 ( 1.441 10.379 -0.000) 10.479 5.665 ( -32.632 4.993 -0.000) 33.012 6.255 ( -5.881 -4.372 -0.000) 7.328 6.484 ( 13.934 14.873 -0.000) 20.380 6.786 ( 3.958 -4.709 0.000) 6.151 7.210 ( -8.764 20.271 -0.000) 22.084 7.869 ( 22.130 21.050 0.000) 30.542 8.541 ( 27.382 21.346 0.000) 34.720 8.613 ( 0.464 15.882 -0.000) 15.889 8.871 ( 18.960 -5.653 0.000) 19.785 10.244 ( 1.939 20.595 -0.000) 20.686 10.447 ( 6.424 -5.973 0.000) 8.772 10.825 ( -0.653 1.198 -0.000) 1.365 11.121 ( 13.247 -1.088 0.000) 13.291 12.352 ( -8.156 -4.981 -0.000) 9.557 12.603 ( -3.470 -7.656 0.000) 8.406 12.910 ( -4.988 -2.217 -0.000) 5.458 14.251 ( -1.101 -0.216 -0.000) 1.122 14.595 ( -20.882 -7.060 -0.000) 22.043 14.615 ( -22.548 1.468 -0.000) 22.596 14.870 ( -0.062 0.062 -0.000) 0.088 15.358 ( -18.592 -26.000 0.000) 31.964 17.042 ( 17.238 12.241 0.000) 21.142 17.345 ( 3.154 -9.020 0.000) 9.555 ======================= Grid point 29 (18/84) ======================= q-point: ( 0.04 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 6.143 11.108 -0.000) 12.693 2.331 ( 4.296 6.092 -0.000) 7.455 2.580 ( 5.122 4.002 0.000) 6.499 2.670 ( 8.089 8.051 0.000) 11.413 2.830 ( 9.261 1.376 0.000) 9.363 2.971 ( 6.910 3.837 0.000) 7.904 3.086 ( -3.565 3.486 -0.000) 4.986 3.179 ( -0.436 0.886 -0.000) 0.988 3.305 ( 3.222 4.355 -0.000) 5.417 4.739 ( 1.448 -13.808 0.000) 13.884 4.857 ( 4.453 5.436 -0.000) 7.027 5.203 ( -25.361 5.160 -0.000) 25.880 5.344 ( -9.088 1.428 -0.000) 9.199 5.424 ( -4.524 7.329 -0.000) 8.613 5.827 ( -18.739 -10.733 -0.000) 21.595 6.676 ( 11.258 -9.647 0.000) 14.826 6.939 ( 14.178 2.091 0.000) 14.331 7.539 ( -5.466 18.922 -0.000) 19.696 8.866 ( 27.812 27.212 0.000) 38.911 8.953 ( 2.793 16.619 -0.000) 16.852 8.995 ( 9.537 -8.558 0.000) 12.813 9.589 ( 29.713 24.903 0.000) 38.769 10.520 ( 10.000 -4.005 0.000) 10.772 10.553 ( 2.399 7.184 -0.000) 7.574 10.770 ( -4.300 -2.784 -0.000) 5.123 11.281 ( 8.725 -5.134 0.000) 10.123 12.035 ( -17.165 -3.220 -0.000) 17.464 12.327 ( -2.622 -11.944 0.000) 12.228 12.758 ( -11.134 0.348 -0.000) 11.140 13.789 ( -16.169 -17.591 0.000) 23.893 13.986 ( -23.974 -9.128 -0.000) 25.653 14.282 ( -22.082 -2.186 -0.000) 22.190 14.728 ( -10.885 -7.012 -0.000) 12.948 14.877 ( 0.084 0.424 -0.000) 0.432 17.300 ( 7.019 -4.297 0.000) 8.230 17.514 ( 12.691 6.373 0.000) 14.201 ======================= Grid point 30 (19/84) ======================= q-point: ( 0.04 -0.04 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( 3.996 6.794 -0.000) 7.882 2.495 ( 2.978 3.691 -0.000) 4.743 2.689 ( 2.501 0.040 0.000) 2.501 2.829 ( 3.614 -2.028 0.000) 4.144 3.033 ( 6.534 2.361 0.000) 6.947 3.155 ( -0.218 6.277 -0.000) 6.281 3.170 ( 6.095 3.069 0.000) 6.824 3.271 ( 3.252 3.838 -0.000) 5.030 3.336 ( -1.300 -1.488 0.000) 1.976 4.463 ( -5.648 -9.639 0.000) 11.172 4.833 ( -18.658 0.804 -0.000) 18.675 4.966 ( -18.720 -6.563 -0.000) 19.837 4.972 ( -8.572 -6.006 -0.000) 10.466 5.116 ( -15.059 -1.704 -0.000) 15.155 5.475 ( -4.733 -1.180 -0.000) 4.878 6.879 ( 17.973 -3.721 0.000) 18.354 7.230 ( 13.170 3.160 0.000) 13.544 7.649 ( -10.730 8.450 -0.000) 13.658 8.979 ( 6.039 -7.107 0.000) 9.327 9.323 ( 1.616 14.509 -0.000) 14.598 9.933 ( 27.176 23.863 0.000) 36.166 10.447 ( -8.909 -12.013 0.000) 14.956 10.487 ( 16.862 4.427 0.000) 17.433 10.732 ( 7.980 13.740 -0.000) 15.889 10.750 ( 12.684 0.556 0.000) 12.696 11.297 ( 5.337 -5.852 0.000) 7.920 11.539 ( -25.059 -2.714 -0.000) 25.205 12.058 ( -1.465 -11.015 0.000) 11.112 12.492 ( -14.614 -0.526 -0.000) 14.623 13.121 ( -17.516 -15.439 -0.000) 23.349 13.322 ( -24.807 -8.932 -0.000) 26.366 13.805 ( -16.772 -3.911 -0.000) 17.222 14.423 ( -9.822 -4.785 -0.000) 10.926 14.886 ( -0.032 0.418 -0.000) 0.419 17.451 ( 9.485 1.689 0.000) 9.634 17.814 ( 8.676 3.186 0.000) 9.243 ======================= Grid point 31 (20/84) ======================= q-point: ( 0.04 -0.04 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.607 ( 2.519 2.568 -0.000) 3.597 2.639 ( 1.510 3.303 -0.000) 3.632 2.740 ( 2.759 0.744 0.000) 2.858 2.806 ( 0.086 -3.241 0.000) 3.243 3.160 ( 4.542 -0.350 0.000) 4.555 3.210 ( -2.747 -4.444 0.000) 5.224 3.269 ( 0.366 4.324 -0.000) 4.340 3.313 ( 3.387 1.729 0.000) 3.803 3.412 ( 2.941 1.524 0.000) 3.313 4.205 ( -6.098 -2.624 -0.000) 6.639 4.366 ( -20.649 -6.331 -0.000) 21.598 4.485 ( -14.331 -5.688 -0.000) 15.418 4.532 ( -13.328 0.339 -0.000) 13.332 5.081 ( -1.210 -0.547 -0.000) 1.327 5.328 ( -5.646 -2.563 -0.000) 6.201 7.118 ( 12.139 -2.672 0.000) 12.430 7.496 ( -11.707 0.531 -0.000) 11.719 7.636 ( 14.648 8.930 0.000) 17.155 8.984 ( 5.123 -3.578 0.000) 6.249 9.532 ( -4.240 9.673 -0.000) 10.561 9.898 ( -14.336 -15.688 0.000) 21.251 10.525 ( 0.770 -3.934 0.000) 4.008 10.844 ( 22.699 17.266 0.000) 28.520 10.910 ( -25.374 1.277 -0.000) 25.406 11.115 ( 22.023 -1.040 0.000) 22.048 11.271 ( 15.241 1.185 0.000) 15.287 11.472 ( 6.879 5.657 0.000) 8.906 11.838 ( -0.481 -10.428 0.000) 10.439 12.200 ( -15.795 2.821 -0.000) 16.045 12.531 ( -17.516 -7.904 -0.000) 19.217 12.688 ( -24.292 -5.410 -0.000) 24.887 13.489 ( -9.595 -1.753 -0.000) 9.754 14.206 ( -3.804 -2.908 -0.000) 4.788 14.892 ( -0.141 0.327 -0.000) 0.356 17.667 ( 6.817 2.261 0.000) 7.182 17.989 ( 5.040 0.941 0.000) 5.127 ======================= Grid point 32 (21/84) ======================= q-point: ( 0.04 0.96 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.684 ( -0.318 0.318 -0.000) 0.450 2.684 ( -0.022 0.022 0.000) 0.030 2.744 ( 1.273 -1.273 0.000) 1.800 2.795 ( 0.171 -0.171 0.000) 0.242 3.116 ( 1.416 -1.416 0.000) 2.002 3.202 ( 2.781 -2.781 0.000) 3.933 3.319 ( -1.683 1.683 -0.000) 2.380 3.366 ( 0.207 -0.207 0.000) 0.293 3.449 ( 1.293 -1.293 0.000) 1.829 4.083 ( -7.321 7.321 -0.000) 10.354 4.159 ( -2.449 2.449 -0.000) 3.463 4.226 ( -4.104 4.104 -0.000) 5.805 4.404 ( -5.954 5.954 -0.000) 8.420 5.054 ( -1.756 1.756 -0.000) 2.483 5.229 ( 0.011 -0.011 0.000) 0.015 7.273 ( -0.000 0.000 -0.000) 0.000 7.301 ( 1.140 -1.140 0.000) 1.612 7.948 ( 1.854 -1.854 0.000) 2.622 9.009 ( 3.147 -3.147 0.000) 4.451 9.517 ( 0.725 -0.725 0.000) 1.026 9.578 ( -7.172 7.172 -0.000) 10.142 10.498 ( -1.007 1.007 -0.000) 1.423 10.622 ( -10.953 10.953 -0.000) 15.490 11.361 ( 14.822 -14.822 0.000) 20.961 11.504 ( 1.650 -1.650 0.000) 2.333 11.513 ( 10.880 -10.880 0.000) 15.387 11.530 ( 6.039 -6.039 0.000) 8.540 11.544 ( 6.524 -6.524 0.000) 9.227 12.107 ( -13.278 13.278 -0.000) 18.778 12.247 ( -10.824 10.824 -0.000) 15.307 12.285 ( -12.606 12.606 -0.000) 17.827 13.374 ( -2.250 2.250 -0.000) 3.181 14.145 ( 0.134 -0.134 0.000) 0.190 14.894 ( -0.235 0.235 -0.000) 0.333 17.762 ( 1.690 -1.690 0.000) 2.390 18.048 ( 1.724 -1.724 0.000) 2.438 ======================= Grid point 40 (22/84) ======================= q-point: (-0.44 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 0.000 -6.361 -0.353) 6.371 2.289 ( 0.000 -5.725 0.062) 5.725 2.408 ( -0.000 -6.630 1.164) 6.732 2.427 ( -0.000 0.341 0.356) 0.493 2.721 ( 0.000 -6.879 -3.652) 7.789 2.844 ( 0.000 -5.047 -0.008) 5.047 3.045 ( -0.000 1.130 7.336) 7.423 3.258 ( 0.000 -1.090 -1.404) 1.777 3.477 ( 0.000 -8.126 -4.062) 9.085 4.638 ( 0.000 1.422 -2.725) 3.073 5.044 ( -0.000 -13.546 4.998) 14.439 5.178 ( 0.000 -4.996 -0.355) 5.009 5.676 ( 0.000 -8.200 -0.067) 8.200 5.894 ( 0.000 10.638 -6.064) 12.245 6.634 ( -0.000 4.871 4.473) 6.613 7.532 ( 0.000 -16.319 -1.939) 16.434 7.674 ( 0.000 -13.090 -2.354) 13.300 7.886 ( 0.000 -11.608 0.096) 11.609 7.949 ( -0.000 -19.160 2.285) 19.296 8.113 ( -0.000 -15.134 4.961) 15.926 8.194 ( -0.000 1.861 1.287) 2.263 9.587 ( 0.000 18.720 -1.475) 18.778 9.734 ( 0.000 -21.807 -10.350) 24.138 10.428 ( -0.000 3.809 0.484) 3.840 10.518 ( -0.000 0.546 6.071) 6.095 10.782 ( -0.000 10.250 0.885) 10.288 11.944 ( -0.000 8.399 5.589) 10.089 13.098 ( 0.000 -10.047 -17.693) 20.347 13.477 ( 0.000 -6.196 -1.104) 6.294 14.233 ( -0.000 10.817 13.564) 17.349 14.830 ( -0.000 -9.149 2.511) 9.487 15.193 ( -0.000 0.817 0.004) 0.817 15.234 ( 0.000 0.823 -0.038) 0.824 15.320 ( -0.000 -7.715 4.529) 8.946 16.493 ( 0.000 15.933 -7.697) 17.695 16.754 ( -0.000 5.342 0.088) 5.343 ======================= Grid point 41 (23/84) ======================= q-point: (-0.44 -0.06 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 1.930 -11.606 -1.896) 11.917 2.178 ( 3.245 -11.092 1.081) 11.608 2.227 ( 5.512 -11.691 5.947) 14.228 2.428 ( 3.540 -3.932 3.003) 6.083 2.639 ( 1.565 -5.474 -8.461) 10.198 2.784 ( 4.066 -2.580 -2.386) 5.374 3.090 ( -0.645 1.294 6.872) 7.022 3.153 ( 2.173 -9.611 -2.972) 10.292 3.312 ( -1.856 -4.884 -1.469) 5.428 4.660 ( 0.757 -3.320 0.749) 3.487 4.837 ( -2.003 1.631 -0.027) 2.583 5.181 ( 10.830 -7.531 -0.849) 13.218 5.446 ( -1.909 -11.122 3.100) 11.703 6.185 ( 8.723 2.208 -7.595) 11.775 6.438 ( -25.271 -0.209 0.110) 25.272 6.843 ( -22.315 -14.034 -0.511) 26.366 6.973 ( -17.107 -5.774 -0.154) 18.056 7.695 ( -5.281 -20.071 5.999) 21.603 7.860 ( 22.115 -23.059 1.434) 31.982 8.068 ( 25.091 -4.485 2.939) 25.657 8.515 ( 23.952 -11.399 0.664) 26.535 9.207 ( -5.821 -21.897 -9.486) 24.563 10.082 ( 11.286 13.843 -1.915) 17.963 10.389 ( -0.851 -6.952 8.643) 11.125 10.710 ( 14.428 3.967 2.416) 15.157 10.928 ( -1.674 5.475 -4.209) 7.106 12.121 ( -1.818 10.199 7.542) 12.815 12.922 ( -4.609 -0.418 -16.629) 17.261 13.211 ( -5.837 -12.308 -8.957) 16.303 14.416 ( -8.902 15.070 10.686) 20.506 14.429 ( -6.798 -16.678 17.852) 25.359 14.963 ( -21.629 1.757 0.785) 21.715 15.122 ( -12.847 0.978 -0.676) 12.902 15.329 ( -5.162 9.682 -6.044) 12.527 16.809 ( 15.919 -0.562 1.407) 15.991 17.082 ( 8.412 13.720 -7.118) 17.597 ======================= Grid point 42 (24/84) ======================= q-point: (-0.44 -0.06 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 8.030 -14.636 -6.638) 17.965 2.002 ( 10.573 -17.606 -0.884) 20.556 2.197 ( 6.648 -6.507 6.071) 11.109 2.429 ( 7.425 -6.872 10.116) 14.307 2.554 ( 2.224 -5.036 -7.027) 8.927 2.874 ( 6.072 -1.577 -4.988) 8.015 2.997 ( 6.633 -10.593 -0.998) 12.539 3.103 ( -1.234 -0.927 1.200) 1.955 3.223 ( -0.596 -1.325 1.799) 2.313 4.568 ( 1.966 -4.758 6.789) 8.520 5.064 ( 2.006 9.713 -2.148) 10.148 5.159 ( 2.902 -0.855 1.041) 3.199 5.306 ( 6.650 -6.376 -1.625) 9.355 5.748 ( -29.910 -4.073 -5.333) 30.653 6.225 ( -8.794 2.985 2.047) 9.509 6.417 ( 8.328 -14.010 3.792) 16.734 6.926 ( 7.610 0.385 -9.387) 12.090 7.204 ( -1.512 -18.458 0.743) 18.535 7.890 ( 22.120 -17.967 -2.234) 28.585 8.464 ( 26.838 -15.669 6.558) 31.762 8.651 ( 5.752 -14.798 -1.703) 15.967 8.785 ( 8.685 -6.464 4.541) 11.740 10.110 ( 4.145 -17.978 7.699) 19.991 10.516 ( 8.494 5.631 -3.636) 10.821 10.915 ( -3.086 -0.158 -5.608) 6.403 11.113 ( 13.841 1.690 0.519) 13.953 12.236 ( -6.524 9.535 3.933) 12.205 12.882 ( -2.368 -7.693 -2.933) 8.567 12.943 ( -5.915 8.519 -16.803) 19.746 14.050 ( -1.314 -9.773 19.317) 21.689 14.482 ( -14.563 13.815 4.279) 20.524 14.590 ( -20.785 7.378 0.507) 22.062 14.854 ( -13.166 4.217 0.430) 13.832 15.442 ( -12.758 16.952 -3.654) 21.528 17.042 ( 14.876 -8.110 -0.571) 16.953 17.434 ( 3.624 6.957 -5.264) 9.446 ======================= Grid point 47 (25/84) ======================= q-point: ( 0.56 -0.06 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( -4.110 4.242 -0.405) 5.920 2.455 ( -3.702 3.600 -0.404) 5.180 2.526 ( 1.339 4.307 0.322) 4.522 2.537 ( 2.682 5.184 0.228) 5.841 2.920 ( -2.527 3.939 0.418) 4.699 3.008 ( -1.999 4.420 0.515) 4.878 3.149 ( -1.542 4.164 -1.435) 4.666 3.244 ( -0.120 0.065 0.613) 0.628 3.436 ( -1.378 -5.614 0.144) 5.783 4.560 ( 1.354 -3.347 0.718) 3.681 5.100 ( -5.798 -3.400 -0.563) 6.745 5.520 ( 0.836 -2.776 -1.767) 3.396 5.716 ( -2.392 4.969 0.297) 5.522 6.034 ( -6.234 -19.179 0.399) 20.170 6.223 ( 7.786 -30.940 -0.424) 31.908 6.359 ( -9.185 -24.626 -1.042) 26.303 6.596 ( 9.905 8.926 4.733) 14.149 8.170 ( -7.581 -5.678 -6.683) 11.592 8.316 ( 4.104 11.617 2.621) 12.596 9.291 ( -19.978 24.297 -1.056) 31.474 9.600 ( 8.757 17.370 3.865) 19.833 9.856 ( -13.722 36.930 -0.385) 39.399 10.116 ( -7.593 1.481 5.694) 9.606 10.348 ( 5.160 3.111 1.198) 6.143 10.479 ( 12.898 -2.353 -6.781) 14.761 10.755 ( 3.240 7.365 -1.123) 8.124 11.803 ( 3.019 -1.404 -2.268) 4.028 12.880 ( -4.418 -23.685 5.965) 24.821 13.228 ( 0.005 -12.119 0.839) 12.148 13.670 ( 4.833 -18.254 -0.753) 18.898 14.368 ( 0.811 -30.381 -0.909) 30.405 14.486 ( -0.432 -17.835 -5.495) 18.667 14.766 ( -0.029 -10.095 2.886) 10.499 15.276 ( -3.944 -18.125 -2.054) 18.663 16.800 ( 5.522 22.831 3.310) 23.721 17.264 ( -0.051 18.702 -1.048) 18.732 ======================= Grid point 48 (26/84) ======================= q-point: ( 0.56 -0.06 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( -6.295 4.410 0.848) 7.732 2.453 ( -5.219 4.340 0.760) 6.830 2.610 ( -1.102 4.164 -0.730) 4.369 2.699 ( 1.077 6.983 -1.601) 7.245 2.926 ( -5.856 4.477 1.947) 7.625 3.036 ( -4.166 4.706 -0.926) 6.352 3.167 ( -3.575 2.449 -0.005) 4.333 3.225 ( -2.022 1.144 0.693) 2.425 3.339 ( -0.861 -1.281 -1.185) 1.946 4.574 ( 7.820 -3.108 2.197) 8.697 4.945 ( -7.305 2.626 -1.336) 7.877 5.321 ( -2.958 -27.398 1.505) 27.598 5.364 ( -2.375 -16.318 -0.671) 16.503 5.506 ( -1.194 -9.282 -3.396) 9.956 5.641 ( 2.950 -31.074 -0.593) 31.219 6.469 ( 6.553 18.471 -1.942) 19.695 7.098 ( 4.688 16.165 13.124) 21.343 7.805 ( -12.394 -6.814 -6.561) 15.592 8.685 ( 7.476 11.949 -5.174) 15.015 9.351 ( -20.165 17.688 1.919) 26.892 9.484 ( -25.260 7.891 6.032) 27.142 10.033 ( -20.656 25.320 -0.752) 32.686 10.396 ( 9.060 10.009 0.276) 13.504 10.580 ( -2.027 5.297 -3.888) 6.876 10.632 ( 9.791 -1.633 -2.091) 10.144 11.114 ( 9.951 11.559 -0.810) 15.274 11.819 ( 4.123 -7.486 -4.974) 9.889 12.389 ( 5.538 -21.132 7.001) 22.940 12.891 ( -1.794 -15.689 10.820) 19.143 13.486 ( 13.338 -18.553 0.369) 22.853 13.825 ( 5.127 -28.518 -1.476) 29.012 14.253 ( 0.702 -8.763 -21.259) 23.004 14.353 ( -2.516 -22.598 7.348) 23.895 15.030 ( 0.947 -4.954 2.141) 5.480 17.280 ( 4.852 13.406 4.662) 15.000 17.573 ( -2.219 13.894 -1.767) 14.180 ======================= Grid point 49 (27/84) ======================= q-point: ( 0.56 -0.06 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.394 ( -6.671 6.671 3.682) 10.127 2.433 ( -4.485 4.485 1.231) 6.461 2.642 ( -3.441 3.441 -1.394) 5.062 2.830 ( -3.665 3.665 1.608) 5.427 2.871 ( -6.404 6.404 -6.696) 11.263 3.019 ( -1.848 1.848 -1.432) 2.980 3.171 ( -4.509 4.509 3.271) 7.166 3.210 ( -2.324 2.324 0.986) 3.431 3.325 ( -0.697 0.697 -1.476) 1.774 4.739 ( 10.579 -10.579 3.164) 15.291 4.865 ( 5.167 -5.167 1.359) 7.432 4.947 ( -4.203 4.203 -1.189) 6.061 5.139 ( 7.805 -7.805 0.250) 11.041 5.266 ( 10.576 -10.576 -0.479) 14.964 5.470 ( 10.892 -10.892 -5.565) 16.378 6.917 ( -5.811 5.811 2.416) 8.565 7.082 ( -6.994 6.994 -3.169) 10.386 7.693 ( -2.821 2.821 12.574) 13.192 8.950 ( 0.033 -0.033 -9.123) 9.123 9.093 ( -9.882 9.882 1.018) 14.012 9.440 ( -28.365 28.365 1.399) 40.139 10.118 ( -26.000 26.000 -1.823) 36.814 10.500 ( -4.031 4.031 -4.547) 7.292 10.589 ( 9.410 -9.410 -3.743) 13.823 10.781 ( -4.199 4.199 4.256) 7.306 11.361 ( 0.112 -0.112 -0.561) 0.583 11.720 ( 10.398 -10.398 2.163) 14.864 12.284 ( 13.739 -13.739 -2.747) 19.623 12.701 ( 6.715 -6.715 16.073) 18.669 13.470 ( 17.626 -17.626 0.729) 24.937 13.568 ( 17.198 -17.198 -0.629) 24.329 13.966 ( 5.989 -5.989 -8.489) 11.991 14.237 ( 6.497 -6.497 -8.568) 12.563 15.001 ( 2.711 -2.711 3.373) 5.107 17.466 ( -2.989 2.989 4.580) 6.233 17.692 ( -7.326 7.326 -1.712) 10.502 ======================= Grid point 53 (28/84) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( -0.000 30.379 -0.000) 30.379 1.250 ( -0.000 27.482 -0.000) 27.482 1.822 ( -0.000 38.028 -0.000) 38.028 2.244 ( -0.000 0.051 -0.000) 0.051 2.335 ( -0.000 3.422 -0.000) 3.422 2.480 ( 0.000 -1.379 0.000) 1.379 2.556 ( -0.000 2.503 -0.000) 2.503 3.219 ( -0.000 1.753 -0.000) 1.753 3.269 ( -0.000 2.788 -0.000) 2.788 4.671 ( -0.000 0.367 -0.000) 0.367 4.784 ( -0.000 5.451 -0.000) 5.451 4.996 ( -0.000 10.606 -0.000) 10.606 5.389 ( 0.000 -32.110 0.000) 32.110 5.442 ( -0.000 25.944 -0.000) 25.944 6.398 ( -0.000 23.430 -0.000) 23.430 6.647 ( 0.000 -2.278 0.000) 2.278 6.893 ( -0.000 9.423 -0.000) 9.423 7.020 ( -0.000 10.594 -0.000) 10.594 7.219 ( 0.000 -6.361 0.000) 6.361 7.577 ( -0.000 6.582 -0.000) 6.582 8.087 ( -0.000 3.469 -0.000) 3.469 8.206 ( -0.000 22.873 -0.000) 22.873 9.662 ( -0.000 40.657 -0.000) 40.657 10.504 ( 0.000 -10.284 0.000) 10.284 10.709 ( 0.000 -3.660 0.000) 3.660 10.787 ( -0.000 2.874 -0.000) 2.874 12.623 ( -0.000 8.046 -0.000) 8.046 12.645 ( 0.000 -9.188 0.000) 9.188 13.269 ( 0.000 -21.088 0.000) 21.088 13.948 ( -0.000 16.759 -0.000) 16.759 14.878 ( 0.000 -1.203 0.000) 1.203 15.260 ( 0.000 -1.057 0.000) 1.057 15.301 ( 0.000 -1.061 0.000) 1.061 16.116 ( -0.000 22.634 -0.000) 22.634 16.424 ( 0.000 -33.589 0.000) 33.589 17.422 ( 0.000 -8.702 0.000) 8.702 ======================= Grid point 54 (29/84) ======================= q-point: ( 0.08 -0.08 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 1.161 20.730 -0.000) 20.762 1.829 ( 6.459 24.363 -0.000) 25.205 2.269 ( 1.714 3.059 -0.000) 3.507 2.336 ( 1.538 5.441 -0.000) 5.654 2.464 ( 6.179 2.364 0.000) 6.616 2.651 ( 4.321 5.242 -0.000) 6.794 2.751 ( 9.889 18.533 -0.000) 21.006 3.210 ( -3.038 0.567 -0.000) 3.090 3.281 ( -1.644 -0.467 -0.000) 1.709 4.702 ( -1.519 4.789 -0.000) 5.024 4.913 ( 2.713 -18.632 0.000) 18.829 5.019 ( 9.777 7.466 0.000) 12.301 5.243 ( 0.957 12.765 -0.000) 12.800 6.034 ( 15.232 11.284 0.000) 18.956 6.368 ( -37.851 3.998 -0.000) 38.062 6.571 ( -11.369 9.175 -0.000) 14.609 6.819 ( -6.011 15.030 -0.000) 16.187 7.379 ( -5.217 12.260 -0.000) 13.324 7.477 ( 17.062 17.165 -0.000) 24.202 7.992 ( 26.921 11.327 0.000) 29.207 8.433 ( 22.314 0.032 0.000) 22.314 8.643 ( -2.416 21.532 -0.000) 21.667 10.268 ( -3.387 23.394 -0.000) 23.638 10.318 ( 5.694 -12.045 0.000) 13.323 10.818 ( 15.602 -3.241 0.000) 15.935 10.833 ( -0.178 1.720 -0.000) 1.730 12.476 ( -4.279 -3.086 -0.000) 5.276 12.653 ( -1.643 -9.203 0.000) 9.348 12.989 ( -2.811 0.741 -0.000) 2.907 14.279 ( -1.505 13.413 -0.000) 13.497 14.866 ( -0.347 0.094 -0.000) 0.360 15.013 ( -18.976 -2.145 -0.000) 19.097 15.051 ( -19.820 0.012 -0.000) 19.820 15.655 ( -10.275 -31.191 0.000) 32.840 16.689 ( 17.041 13.361 0.000) 21.654 17.251 ( 5.534 -13.938 0.000) 14.996 ======================= Grid point 55 (30/84) ======================= q-point: ( 0.08 -0.08 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( 3.953 13.491 -0.000) 14.058 2.252 ( 3.574 8.297 -0.000) 9.033 2.479 ( 4.693 4.126 0.000) 6.249 2.515 ( 7.174 10.515 -0.000) 12.729 2.648 ( 8.894 1.658 0.000) 9.047 2.839 ( 6.000 4.239 0.000) 7.346 3.157 ( -3.485 1.707 -0.000) 3.880 3.186 ( 1.683 3.636 -0.000) 4.006 3.239 ( 1.520 4.932 -0.000) 5.161 4.702 ( 1.996 -9.659 0.000) 9.863 4.808 ( 0.321 7.089 -0.000) 7.097 5.384 ( 6.428 9.207 -0.000) 11.229 5.479 ( -1.486 10.361 -0.000) 10.467 5.777 ( -32.125 5.961 -0.000) 32.673 6.180 ( -11.565 -2.550 -0.000) 11.843 6.621 ( -8.732 -9.946 0.000) 13.235 6.660 ( 8.383 3.279 0.000) 9.001 7.667 ( -6.685 22.605 -0.000) 23.573 8.341 ( 25.254 26.114 -0.000) 36.328 8.673 ( 23.537 -9.083 0.000) 25.229 8.965 ( -3.517 19.299 -0.000) 19.617 9.022 ( 26.889 22.940 0.000) 35.345 10.296 ( 12.449 -9.150 0.000) 15.450 10.515 ( 1.313 5.919 -0.000) 6.063 10.826 ( -1.645 -1.468 -0.000) 2.204 11.045 ( 14.360 -6.297 0.000) 15.680 12.335 ( -12.587 4.056 -0.000) 13.225 12.356 ( -0.578 -15.090 0.000) 15.101 12.980 ( -10.754 7.192 -0.000) 12.937 14.120 ( -17.369 -10.881 -0.000) 20.496 14.490 ( -26.380 -3.892 -0.000) 26.665 14.738 ( -22.498 2.062 -0.000) 22.592 14.876 ( -0.020 0.624 -0.000) 0.625 14.956 ( -11.633 -8.180 -0.000) 14.221 17.128 ( 10.207 -12.480 0.000) 16.123 17.218 ( 17.074 5.774 0.000) 18.024 ======================= Grid point 56 (31/84) ======================= q-point: ( 0.08 -0.08 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( 4.062 8.528 -0.000) 9.446 2.435 ( 3.063 4.607 -0.000) 5.532 2.623 ( 4.140 0.273 0.000) 4.149 2.720 ( 6.870 -2.073 0.000) 7.176 2.904 ( 6.471 5.594 0.000) 8.553 3.041 ( 6.590 3.477 0.000) 7.451 3.171 ( -1.158 4.318 -0.000) 4.471 3.216 ( 2.126 2.385 -0.000) 3.196 3.355 ( -0.698 0.905 -0.000) 1.143 4.543 ( -2.781 -6.624 0.000) 7.184 4.966 ( 1.571 5.533 -0.000) 5.752 5.297 ( -27.161 4.373 -0.000) 27.511 5.373 ( -21.302 1.424 -0.000) 21.349 5.558 ( -3.559 1.215 -0.000) 3.760 5.649 ( -31.098 -2.987 -0.000) 31.242 6.499 ( 17.925 -7.895 0.000) 19.587 6.929 ( 17.172 -1.514 0.000) 17.238 7.862 ( -10.213 12.795 -0.000) 16.371 8.794 ( 12.768 -10.639 0.000) 16.620 9.295 ( 5.249 18.560 -0.000) 19.288 9.405 ( 22.030 25.745 -0.000) 33.884 10.044 ( 25.879 20.562 0.000) 33.054 10.390 ( 13.371 -8.894 0.000) 16.059 10.615 ( 5.788 -0.179 0.000) 5.790 10.681 ( -4.541 -6.652 0.000) 8.054 11.123 ( 11.273 -10.019 0.000) 15.082 12.065 ( -25.888 5.560 -0.000) 26.479 12.070 ( -0.047 -13.129 0.000) 13.129 12.814 ( -17.416 4.918 -0.000) 18.097 13.479 ( -19.154 -13.385 -0.000) 23.368 13.856 ( -28.839 -4.563 -0.000) 29.198 14.185 ( -20.259 -6.456 -0.000) 21.262 14.694 ( -17.987 1.229 -0.000) 18.029 14.889 ( -0.260 0.823 -0.000) 0.863 17.215 ( 14.528 -3.689 0.000) 14.989 17.594 ( 13.720 2.052 0.000) 13.873 ======================= Grid point 57 (32/84) ======================= q-point: ( 0.08 -0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( 2.411 2.687 -0.000) 3.610 2.603 ( 2.363 4.327 -0.000) 4.930 2.677 ( 3.540 -0.357 0.000) 3.558 2.767 ( 3.940 -3.654 0.000) 5.374 3.072 ( 4.295 1.157 0.000) 4.448 3.221 ( 5.468 1.682 0.000) 5.721 3.255 ( 0.900 3.736 -0.000) 3.843 3.265 ( -2.351 -3.553 0.000) 4.261 3.346 ( 3.395 1.767 0.000) 3.827 4.342 ( -7.111 -2.608 -0.000) 7.574 4.838 ( -22.512 -1.388 -0.000) 22.555 4.861 ( -27.246 -3.205 -0.000) 27.434 4.896 ( -22.632 0.582 -0.000) 22.639 5.100 ( -2.329 -1.043 -0.000) 2.552 5.462 ( -7.664 -1.419 -0.000) 7.794 6.803 ( 19.486 -2.993 0.000) 19.714 7.316 ( 17.724 6.481 0.000) 18.872 7.755 ( -13.720 1.083 -0.000) 13.763 8.841 ( 9.364 -5.769 0.000) 10.999 9.629 ( -4.508 16.114 -0.000) 16.733 10.143 ( -6.661 -13.891 0.000) 15.405 10.380 ( 20.992 16.631 0.000) 26.781 10.477 ( 4.603 -1.850 0.000) 4.961 10.685 ( 20.453 -7.644 0.000) 21.834 10.979 ( 13.856 7.786 0.000) 15.894 11.199 ( 13.620 -3.789 0.000) 14.137 11.557 ( -31.181 3.734 -0.000) 31.404 11.843 ( -0.288 -9.742 0.000) 9.746 12.541 ( -18.762 5.092 -0.000) 19.440 12.899 ( -19.640 -6.018 -0.000) 20.541 13.210 ( -28.430 -2.861 -0.000) 28.574 13.750 ( -15.844 -2.277 -0.000) 16.006 14.344 ( -11.597 -3.550 -0.000) 12.128 14.897 ( -0.455 0.752 -0.000) 0.879 17.481 ( 12.276 1.556 0.000) 12.374 17.847 ( 9.620 0.314 0.000) 9.625 ======================= Grid point 58 (33/84) ======================= q-point: (-0.92 -0.08 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.650 ( 2.697 1.715 0.000) 3.196 2.667 ( 2.204 -0.869 0.000) 2.369 2.735 ( 0.572 -3.814 0.000) 3.857 2.779 ( 1.488 3.466 -0.000) 3.772 3.110 ( -0.944 -5.611 0.000) 5.690 3.138 ( 3.387 -1.788 0.000) 3.830 3.328 ( 0.729 1.498 -0.000) 1.666 3.338 ( 2.819 0.798 0.000) 2.930 3.411 ( 2.437 -1.622 0.000) 2.927 4.230 ( -5.527 5.153 -0.000) 7.557 4.363 ( -20.668 6.033 -0.000) 21.530 4.429 ( -15.227 0.168 -0.000) 15.228 4.600 ( -13.980 6.310 -0.000) 15.338 5.090 ( -0.891 1.891 -0.000) 2.091 5.266 ( -4.292 -4.067 -0.000) 5.913 7.108 ( 13.019 2.329 0.000) 13.225 7.435 ( -10.567 -7.194 -0.000) 12.784 7.804 ( 12.123 7.627 0.000) 14.323 8.922 ( 5.764 -2.449 0.000) 6.263 9.607 ( -8.760 -13.091 0.000) 15.752 9.758 ( -10.491 12.881 -0.000) 16.613 10.507 ( 0.625 1.423 -0.000) 1.554 10.941 ( 25.025 -15.913 0.000) 29.656 10.994 ( -23.882 6.567 -0.000) 24.769 11.101 ( 21.445 7.766 0.000) 22.808 11.265 ( 13.714 -0.821 0.000) 13.738 11.458 ( 6.189 -6.729 0.000) 9.142 11.632 ( -4.817 -8.560 0.000) 9.822 12.363 ( -14.139 12.307 -0.000) 18.745 12.544 ( -17.531 8.996 -0.000) 19.705 12.681 ( -24.381 4.504 -0.000) 24.794 13.477 ( -8.584 0.329 -0.000) 8.590 14.163 ( -2.354 -1.490 -0.000) 2.786 14.901 ( -0.568 0.662 -0.000) 0.873 17.686 ( 6.115 -0.272 0.000) 6.121 17.980 ( 5.340 -1.831 0.000) 5.645 ======================= Grid point 68 (34/84) ======================= q-point: (-0.40 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 0.000 -10.210 -2.084) 10.421 2.141 ( -0.000 -16.716 3.116) 17.004 2.173 ( -0.000 -8.956 5.618) 10.572 2.393 ( -0.000 -4.232 2.723) 5.032 2.625 ( 0.000 -2.761 -10.396) 10.756 2.743 ( 0.000 -4.420 -0.864) 4.504 3.096 ( -0.000 -0.003 6.295) 6.295 3.130 ( 0.000 -9.959 -3.385) 10.519 3.333 ( 0.000 -5.207 -1.186) 5.341 4.653 ( 0.000 -2.418 -0.037) 2.418 4.864 ( -0.000 -0.760 1.460) 1.645 5.059 ( 0.000 -6.762 -0.667) 6.794 5.475 ( 0.000 -11.926 0.078) 11.926 6.056 ( 0.000 4.706 -9.060) 10.210 6.737 ( -0.000 4.520 9.095) 10.156 7.136 ( 0.000 -22.396 -2.079) 22.492 7.403 ( 0.000 -14.056 -2.322) 14.247 7.498 ( -0.000 -25.121 1.547) 25.169 7.576 ( -0.000 -18.163 2.333) 18.312 7.874 ( -0.000 -9.936 3.784) 10.632 8.196 ( -0.000 -1.455 0.952) 1.738 9.280 ( 0.000 -24.048 -9.941) 26.022 9.952 ( 0.000 17.775 -1.295) 17.823 10.441 ( -0.000 -9.565 11.474) 14.938 10.516 ( -0.000 4.972 0.637) 5.013 10.944 ( 0.000 5.512 -4.995) 7.439 12.138 ( -0.000 10.887 7.561) 13.255 12.967 ( 0.000 -2.060 -17.380) 17.502 13.271 ( 0.000 -13.887 -7.936) 15.995 14.450 ( -0.000 -1.117 27.040) 27.063 14.559 ( -0.000 -4.652 1.309) 4.833 15.213 ( -0.000 1.167 0.003) 1.168 15.254 ( 0.000 1.175 -0.056) 1.177 15.378 ( 0.000 11.578 -5.047) 12.630 16.622 ( -0.000 -0.291 1.742) 1.766 16.990 ( 0.000 15.824 -8.089) 17.772 ======================= Grid point 69 (35/84) ======================= q-point: (-0.40 -0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 5.110 -21.181 -0.732) 21.801 1.842 ( 4.768 -18.784 -4.377) 19.868 2.091 ( 4.059 -5.261 8.236) 10.582 2.310 ( 4.343 -7.508 9.143) 12.603 2.539 ( -0.736 -5.769 -9.520) 11.155 2.759 ( 5.438 -0.791 -5.061) 7.471 2.841 ( 7.138 -17.187 -6.935) 19.861 3.150 ( -2.235 -0.275 4.607) 5.128 3.237 ( -0.623 -1.713 3.853) 4.263 4.561 ( -0.655 -3.290 6.650) 7.449 5.031 ( 9.202 -6.763 -0.955) 11.459 5.044 ( 0.153 14.585 -6.341) 15.905 5.218 ( 0.560 -9.512 1.997) 9.735 6.110 ( 8.695 -13.248 -5.532) 16.784 6.411 ( -29.655 -2.430 -2.515) 29.860 6.558 ( -15.607 -10.719 0.416) 18.937 6.767 ( 2.160 -17.575 4.004) 18.154 7.368 ( -7.514 -9.722 0.538) 12.299 7.483 ( 17.962 -14.465 -0.262) 23.064 7.907 ( 27.281 -11.559 5.615) 30.156 8.382 ( 17.833 -2.757 2.582) 18.228 8.761 ( -2.601 -22.828 -7.499) 24.169 10.085 ( -1.025 -22.198 11.312) 24.935 10.350 ( 7.224 11.448 -1.775) 13.653 10.797 ( 15.459 4.265 1.003) 16.068 10.966 ( -1.508 -1.373 -7.521) 7.793 12.330 ( -3.113 10.793 4.221) 12.000 12.925 ( -1.806 -15.026 -0.698) 15.150 13.027 ( -2.685 8.913 -17.079) 19.451 14.088 ( -1.957 -17.004 18.127) 24.931 14.692 ( -6.753 12.742 4.461) 15.095 15.003 ( -19.541 2.301 0.675) 19.688 15.128 ( -13.163 0.634 -2.316) 13.380 15.648 ( -6.470 19.519 1.906) 20.651 16.747 ( 13.493 -3.896 -4.378) 14.711 17.340 ( 5.040 11.537 -5.310) 13.664 ======================= Grid point 70 (36/84) ======================= q-point: (-0.40 -0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 13.552 -13.552 -11.229) 22.213 1.640 ( 17.321 -17.321 -1.553) 24.545 2.088 ( 4.669 -4.669 8.474) 10.743 2.283 ( 7.238 -7.238 14.118) 17.438 2.461 ( 6.336 -6.336 -9.411) 12.995 2.749 ( 11.601 -11.601 -5.707) 17.371 2.821 ( 3.652 -3.652 -5.699) 7.691 3.086 ( 2.117 -2.117 5.533) 6.291 3.231 ( -2.211 2.211 2.098) 3.765 4.526 ( -0.479 0.479 6.669) 6.703 4.979 ( 5.130 -5.130 3.905) 8.239 5.128 ( 8.030 -8.030 -1.046) 11.404 5.511 ( -9.255 9.255 -6.106) 14.442 5.763 ( -14.904 14.904 -5.819) 21.866 6.043 ( 18.389 -18.389 1.143) 26.031 6.323 ( -5.980 5.980 3.880) 9.305 6.664 ( 21.838 -21.838 -2.461) 30.981 7.131 ( -7.452 7.452 -0.529) 10.552 7.590 ( 14.964 -14.964 -7.355) 22.404 8.086 ( 20.625 -20.625 4.250) 29.476 8.391 ( 9.277 -9.277 -2.138) 13.293 8.699 ( 8.397 -8.397 11.909) 16.819 9.736 ( 17.068 -17.068 5.209) 24.693 10.579 ( -0.409 0.409 -3.460) 3.508 10.895 ( 0.952 -0.952 -6.635) 6.770 11.070 ( 6.545 -6.545 0.129) 9.258 12.408 ( -6.769 6.769 1.693) 9.721 12.712 ( 7.607 -7.607 0.446) 10.768 13.133 ( -8.967 8.967 -7.976) 14.980 13.881 ( 6.592 -6.592 17.415) 19.754 14.758 ( -13.383 13.383 -0.158) 18.927 14.780 ( -12.114 12.114 0.101) 17.131 14.951 ( -6.255 6.255 -5.228) 10.275 15.790 ( -15.375 15.375 6.610) 22.725 16.862 ( 8.615 -8.615 -8.081) 14.620 17.524 ( -2.113 2.113 -3.358) 4.495 ======================= Grid point 75 (37/84) ======================= q-point: ( 0.60 -0.10 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( -3.483 3.077 0.155) 4.650 2.542 ( -2.807 4.312 -0.376) 5.159 2.606 ( 0.283 4.053 0.476) 4.091 2.654 ( 2.967 5.993 -0.494) 6.705 3.000 ( -1.767 3.861 0.710) 4.305 3.110 ( -2.312 5.538 0.339) 6.011 3.229 ( -2.507 2.135 -0.668) 3.360 3.254 ( -0.367 2.220 0.360) 2.279 3.342 ( 0.279 -3.395 -0.588) 3.456 4.475 ( 2.446 -5.335 0.657) 5.906 5.070 ( -4.577 -0.152 0.019) 4.580 5.349 ( 0.841 -19.891 -0.431) 19.913 5.389 ( -1.271 -31.804 -0.117) 31.830 5.440 ( 3.414 -21.473 -0.197) 21.744 5.700 ( -3.645 -26.914 -1.139) 27.184 6.379 ( 2.347 21.911 -0.763) 22.050 6.993 ( 3.870 20.598 5.313) 21.621 8.000 ( -5.962 -10.506 -3.475) 12.569 8.563 ( 3.902 12.198 -1.136) 12.858 9.689 ( -12.845 13.161 2.174) 18.519 9.933 ( -17.975 14.862 5.156) 23.886 10.174 ( 8.977 6.380 -1.128) 11.071 10.348 ( -4.269 9.730 0.641) 10.645 10.411 ( 8.060 2.847 -5.145) 9.977 10.633 ( -3.786 21.874 -0.483) 22.204 10.915 ( 8.889 10.233 -0.685) 13.572 11.755 ( 2.063 -4.329 -2.494) 5.405 12.339 ( 0.442 -29.453 3.174) 29.627 12.920 ( -0.858 -18.361 3.874) 18.785 13.295 ( 5.347 -19.680 0.179) 20.394 13.760 ( 1.614 -30.719 -0.709) 30.770 14.217 ( 1.225 -9.433 -4.372) 10.469 14.421 ( -2.270 -23.939 -0.139) 24.046 15.025 ( -0.137 -6.725 0.327) 6.735 17.204 ( 2.250 17.866 1.893) 18.106 17.598 ( -0.533 14.840 -0.732) 14.868 ======================= Grid point 76 (38/84) ======================= q-point: ( 0.60 -0.10 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( -4.092 4.538 1.645) 6.328 2.531 ( -5.437 3.543 2.159) 6.840 2.676 ( -0.367 2.484 -0.937) 2.680 2.821 ( 2.698 4.605 -0.860) 5.406 3.004 ( -5.300 3.449 -1.600) 6.523 3.086 ( -4.793 1.035 -2.795) 5.644 3.235 ( -2.269 4.975 2.393) 5.968 3.279 ( -3.447 3.138 0.471) 4.685 3.326 ( 0.361 -0.245 -0.666) 0.796 4.491 ( 10.565 -5.460 1.949) 12.051 4.829 ( 0.572 -20.373 -0.156) 20.382 4.968 ( 5.003 -10.003 0.306) 11.188 5.007 ( 7.207 -17.250 2.692) 18.888 5.116 ( 0.744 -12.531 -0.083) 12.553 5.378 ( -0.346 -5.541 -7.036) 8.962 6.867 ( 4.600 19.570 -0.997) 20.128 7.300 ( -7.732 2.764 5.645) 9.964 7.718 ( -1.742 -0.711 3.711) 4.161 8.874 ( 5.622 7.106 -6.070) 10.907 9.377 ( -16.875 -1.560 2.962) 17.204 9.965 ( -24.131 27.781 2.104) 36.858 10.354 ( 12.210 -7.963 -5.278) 15.503 10.470 ( -4.391 13.092 -2.295) 13.998 10.679 ( -16.703 10.053 -2.733) 19.685 10.802 ( 2.210 13.038 2.708) 13.499 11.292 ( 5.609 5.979 -0.601) 8.220 11.565 ( 4.848 -18.083 4.097) 19.165 12.042 ( 10.421 -12.812 -6.330) 17.687 12.599 ( 3.779 -13.439 12.730) 18.893 13.133 ( 15.467 -17.477 0.789) 23.352 13.302 ( 9.715 -24.086 -0.912) 25.987 13.927 ( -0.622 -17.229 -2.213) 17.382 14.142 ( 3.475 -4.469 -7.704) 9.561 14.965 ( 1.132 -2.052 1.633) 2.856 17.496 ( -0.456 8.568 3.224) 9.166 17.797 ( -3.553 8.928 -1.336) 9.701 ======================= Grid point 81 (39/84) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( -0.000 20.113 -0.000) 20.113 1.764 ( -0.000 26.912 -0.000) 26.912 2.257 ( -0.000 1.673 -0.000) 1.673 2.322 ( -0.000 7.575 -0.000) 7.575 2.396 ( -0.000 2.603 -0.000) 2.603 2.623 ( -0.000 4.443 -0.000) 4.443 2.623 ( -0.000 21.384 -0.000) 21.384 3.242 ( -0.000 0.514 -0.000) 0.514 3.298 ( 0.000 -0.090 0.000) 0.090 4.726 ( -0.000 5.393 -0.000) 5.393 4.886 ( 0.000 -18.322 0.000) 18.322 4.909 ( -0.000 7.004 -0.000) 7.004 5.230 ( -0.000 12.725 -0.000) 12.725 5.870 ( -0.000 13.676 -0.000) 13.676 6.720 ( -0.000 12.027 -0.000) 12.027 6.900 ( -0.000 19.997 -0.000) 19.997 7.090 ( -0.000 0.288 -0.000) 0.288 7.111 ( -0.000 12.491 -0.000) 12.491 7.274 ( -0.000 15.077 -0.000) 15.077 7.745 ( -0.000 9.481 -0.000) 9.481 8.157 ( -0.000 3.437 -0.000) 3.437 8.672 ( -0.000 24.013 -0.000) 24.013 10.257 ( 0.000 -14.694 0.000) 14.694 10.327 ( -0.000 25.336 -0.000) 25.336 10.624 ( 0.000 -4.809 0.000) 4.809 10.834 ( -0.000 1.712 -0.000) 1.712 12.518 ( 0.000 -2.551 0.000) 2.551 12.669 ( 0.000 -10.180 0.000) 10.180 13.017 ( -0.000 2.370 -0.000) 2.370 14.296 ( -0.000 18.018 -0.000) 18.018 14.868 ( -0.000 0.036 -0.000) 0.036 15.237 ( 0.000 -1.257 0.000) 1.257 15.277 ( 0.000 -1.260 0.000) 1.260 15.749 ( 0.000 -33.210 0.000) 33.210 16.487 ( -0.000 14.639 -0.000) 14.639 17.183 ( 0.000 -15.374 0.000) 15.374 ======================= Grid point 82 (40/84) ======================= q-point: ( 0.12 -0.12 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 1.858 13.069 -0.000) 13.200 2.196 ( 2.022 10.246 -0.000) 10.444 2.405 ( 3.708 12.122 -0.000) 12.676 2.407 ( 2.478 2.971 -0.000) 3.869 2.497 ( 6.037 1.800 0.000) 6.300 2.752 ( 2.685 5.649 -0.000) 6.255 3.106 ( 4.386 14.567 -0.000) 15.213 3.215 ( -2.240 -0.052 -0.000) 2.241 3.257 ( -1.519 -0.850 -0.000) 1.741 4.669 ( 1.240 -6.956 0.000) 7.065 4.839 ( -2.936 8.968 -0.000) 9.437 5.173 ( 11.218 7.874 0.000) 13.706 5.488 ( 0.480 11.337 -0.000) 11.347 6.086 ( 12.177 -2.673 0.000) 12.467 6.427 ( -32.179 1.558 -0.000) 32.217 6.837 ( -18.474 14.368 -0.000) 23.404 6.972 ( -23.459 3.540 -0.000) 23.725 7.766 ( -1.097 22.672 -0.000) 22.698 7.881 ( 21.109 23.278 -0.000) 31.423 8.131 ( 27.094 2.096 0.000) 27.175 8.527 ( 23.729 10.555 0.000) 25.971 9.067 ( -5.925 21.149 -0.000) 21.963 10.056 ( 10.854 -14.212 0.000) 17.882 10.505 ( -0.423 1.277 -0.000) 1.345 10.767 ( 12.379 -2.216 0.000) 12.575 10.844 ( -0.389 -0.830 0.000) 0.916 12.359 ( 0.043 -16.522 0.000) 16.522 12.519 ( -6.188 7.767 -0.000) 9.931 13.155 ( -6.513 11.927 -0.000) 13.589 14.435 ( -13.225 -1.153 -0.000) 13.276 14.877 ( -0.112 0.966 -0.000) 0.972 14.976 ( -21.053 -1.627 -0.000) 21.115 15.109 ( -14.008 2.003 -0.000) 14.151 15.155 ( -7.816 -11.565 0.000) 13.959 16.876 ( 16.036 5.873 0.000) 17.078 16.926 ( 9.117 -18.681 0.000) 20.787 ======================= Grid point 83 (41/84) ======================= q-point: ( 0.12 -0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 4.181 8.391 -0.000) 9.375 2.374 ( 3.143 5.000 -0.000) 5.906 2.533 ( 4.686 1.083 0.000) 4.809 2.582 ( 6.689 -1.715 0.000) 6.905 2.786 ( 5.268 9.285 -0.000) 10.676 2.927 ( 4.644 4.451 0.000) 6.433 3.188 ( 0.771 -0.319 0.000) 0.834 3.193 ( -1.063 1.822 -0.000) 2.110 3.368 ( -0.780 5.213 -0.000) 5.271 4.581 ( -1.304 -3.364 0.000) 3.608 4.966 ( -1.925 8.475 -0.000) 8.691 5.562 ( 5.631 8.273 -0.000) 10.007 5.612 ( -2.024 1.839 -0.000) 2.734 5.895 ( -29.738 6.202 -0.000) 30.378 6.197 ( -14.575 5.431 -0.000) 15.554 6.419 ( -17.184 -10.275 -0.000) 20.022 6.646 ( 1.732 -3.897 0.000) 4.265 8.037 ( -7.395 14.129 -0.000) 15.947 8.485 ( 18.101 -8.886 0.000) 20.164 8.852 ( 25.762 24.989 0.000) 35.890 9.344 ( -2.055 18.051 -0.000) 18.168 9.482 ( 31.633 22.590 0.000) 38.871 10.102 ( 14.968 -9.552 0.000) 17.756 10.498 ( 5.438 -6.233 0.000) 8.271 10.757 ( -2.716 -5.777 0.000) 6.384 10.891 ( 11.540 -8.569 0.000) 14.373 12.067 ( 0.313 -13.411 0.000) 13.415 12.499 ( -17.488 11.459 -0.000) 20.908 13.147 ( -15.589 9.127 -0.000) 18.065 13.871 ( -20.055 -13.440 -0.000) 24.142 14.431 ( -28.890 -2.321 -0.000) 28.983 14.570 ( -19.090 -9.668 -0.000) 21.399 14.896 ( -0.490 1.457 -0.000) 1.537 15.092 ( -20.251 10.505 -0.000) 22.814 16.887 ( 18.346 -10.857 0.000) 21.318 17.281 ( 17.660 1.082 0.000) 17.694 ======================= Grid point 84 (42/84) ======================= q-point: ( 0.12 -0.12 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 2.493 2.851 -0.000) 3.787 2.541 ( 3.951 4.491 -0.000) 5.982 2.602 ( 4.011 -1.388 0.000) 4.245 2.660 ( 6.488 -3.276 0.000) 7.269 2.990 ( 4.087 2.726 0.000) 4.913 3.104 ( 5.966 2.543 0.000) 6.486 3.239 ( 0.699 2.388 -0.000) 2.488 3.249 ( 3.672 0.309 0.000) 3.685 3.350 ( -3.565 -1.054 -0.000) 3.717 4.465 ( -5.264 -1.425 -0.000) 5.453 5.065 ( -1.176 3.859 -0.000) 4.034 5.372 ( -25.958 3.081 -0.000) 26.140 5.393 ( -32.050 0.523 -0.000) 32.054 5.430 ( -15.440 -7.086 -0.000) 16.988 5.717 ( -25.856 2.187 -0.000) 25.948 6.381 ( 22.008 -3.723 0.000) 22.321 6.939 ( 20.692 3.770 0.000) 21.032 8.006 ( -11.250 1.066 -0.000) 11.300 8.623 ( 12.506 -5.639 0.000) 13.718 9.636 ( 7.019 14.760 -0.000) 16.343 9.869 ( 19.683 20.549 -0.000) 28.455 10.190 ( 12.171 -10.213 0.000) 15.888 10.338 ( 10.302 6.865 0.000) 12.380 10.496 ( -3.653 -12.100 0.000) 12.640 10.627 ( 23.459 3.859 0.000) 23.774 10.916 ( 10.724 -9.904 0.000) 14.598 11.850 ( -0.382 -8.451 0.000) 8.460 12.204 ( -31.508 7.248 -0.000) 32.331 12.931 ( -20.486 6.577 -0.000) 21.515 13.287 ( -19.159 -5.467 -0.000) 19.924 13.794 ( -30.628 -1.837 -0.000) 30.683 14.062 ( -15.906 -5.848 -0.000) 16.947 14.703 ( -24.307 -1.294 -0.000) 24.341 14.911 ( -0.968 1.476 -0.000) 1.765 17.179 ( 18.478 0.417 0.000) 18.483 17.607 ( 14.691 -0.415 0.000) 14.697 ======================= Grid point 85 (43/84) ======================= q-point: (-0.88 -0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.593 ( 3.118 0.399 0.000) 3.144 2.603 ( 3.986 -2.669 0.000) 4.797 2.699 ( 3.212 -2.937 0.000) 4.352 2.732 ( 3.450 4.261 -0.000) 5.483 3.075 ( 3.021 -0.752 0.000) 3.113 3.146 ( -1.824 -6.932 0.000) 7.168 3.266 ( 3.639 1.307 0.000) 3.866 3.297 ( 2.121 0.463 0.000) 2.170 3.352 ( 3.309 -1.114 0.000) 3.492 4.361 ( -7.034 4.548 -0.000) 8.376 4.813 ( -24.036 -0.346 -0.000) 24.038 4.865 ( -28.989 3.588 -0.000) 29.210 4.956 ( -21.854 4.605 -0.000) 22.334 5.085 ( 0.721 -0.101 0.000) 0.728 5.389 ( -7.876 -6.094 -0.000) 9.958 6.783 ( 19.670 1.235 0.000) 19.709 7.501 ( 18.181 12.066 0.000) 21.820 7.671 ( -12.550 -9.503 -0.000) 15.742 8.779 ( 8.748 -0.523 0.000) 8.764 9.789 ( -7.042 -16.713 0.000) 18.136 9.966 ( -10.054 13.828 -0.000) 17.096 10.436 ( 24.542 -17.352 0.000) 30.056 10.456 ( 4.794 -0.358 0.000) 4.807 10.678 ( 21.027 12.091 0.000) 24.255 10.959 ( 13.562 -10.397 0.000) 17.089 11.184 ( 14.240 3.013 0.000) 14.555 11.669 ( -32.055 7.677 -0.000) 32.961 11.706 ( -2.957 -3.937 0.000) 4.924 12.679 ( -17.952 8.643 -0.000) 19.924 12.911 ( -19.548 7.081 -0.000) 20.791 13.201 ( -28.265 2.028 -0.000) 28.337 13.702 ( -13.078 -2.707 -0.000) 13.355 14.278 ( -10.970 -3.111 -0.000) 11.402 14.918 ( -1.181 1.393 -0.000) 1.826 17.516 ( 11.393 1.924 0.000) 11.555 17.832 ( 9.948 -1.803 0.000) 10.110 ======================= Grid point 87 (44/84) ======================= q-point: ( 0.12 0.88 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( 3.482 -3.482 0.000) 4.924 2.646 ( 3.658 -3.658 0.000) 5.174 2.681 ( 0.368 -0.368 0.000) 0.520 2.846 ( -2.103 2.103 -0.000) 2.974 3.003 ( 4.363 -4.363 0.000) 6.170 3.095 ( 2.429 -2.429 0.000) 3.435 3.326 ( 1.621 -1.621 0.000) 2.293 3.337 ( 1.218 -1.218 0.000) 1.723 3.359 ( 3.135 -3.135 0.000) 4.434 4.384 ( -8.765 8.765 -0.000) 12.395 4.510 ( -9.452 9.452 -0.000) 13.368 4.597 ( -17.363 17.363 -0.000) 24.555 4.777 ( -11.860 11.860 -0.000) 16.773 5.152 ( -2.554 2.554 -0.000) 3.611 5.170 ( 3.826 -3.826 0.000) 5.411 7.189 ( 4.803 -4.803 0.000) 6.792 7.236 ( 2.515 -2.515 0.000) 3.557 7.892 ( 0.186 -0.186 0.000) 0.263 8.878 ( 2.660 -2.660 0.000) 3.762 9.419 ( 5.025 -5.025 0.000) 7.107 10.022 ( -13.506 13.506 -0.000) 19.100 10.530 ( 0.252 -0.252 0.000) 0.357 10.531 ( 24.664 -24.664 0.000) 34.879 10.959 ( 14.403 -14.403 0.000) 20.369 11.083 ( 9.092 -9.092 0.000) 12.858 11.352 ( 1.744 -1.744 0.000) 2.466 11.395 ( -17.417 17.417 -0.000) 24.631 11.585 ( -3.584 3.584 -0.000) 5.069 12.617 ( -12.396 12.396 -0.000) 17.531 12.810 ( -16.302 16.302 -0.000) 23.054 12.884 ( -16.606 16.606 -0.000) 23.484 13.512 ( -3.878 3.878 -0.000) 5.484 14.154 ( -1.010 1.010 -0.000) 1.428 14.920 ( -1.305 1.305 -0.000) 1.845 17.653 ( 3.323 -3.323 0.000) 4.700 17.914 ( 5.088 -5.088 0.000) 7.196 ======================= Grid point 97 (45/84) ======================= q-point: (-0.37 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -0.000 -24.804 2.680) 24.948 1.803 ( 0.000 -16.865 -6.447) 18.055 2.048 ( -0.000 -5.122 9.654) 10.929 2.266 ( -0.000 -7.849 8.635) 11.669 2.561 ( 0.000 -8.497 -12.241) 14.901 2.687 ( 0.000 -1.402 -3.220) 3.512 2.766 ( 0.000 -16.758 -9.356) 19.193 3.173 ( -0.000 -1.458 5.573) 5.760 3.244 ( -0.000 -1.149 4.536) 4.680 4.571 ( -0.000 -2.550 6.573) 7.051 4.923 ( 0.000 -6.791 -0.998) 6.864 5.046 ( 0.000 16.982 -6.967) 18.355 5.225 ( -0.000 -12.958 0.373) 12.964 5.987 ( 0.000 -14.624 -9.881) 17.649 6.702 ( -0.000 -13.883 1.161) 13.931 6.736 ( -0.000 -14.301 13.359) 19.570 7.127 ( 0.000 -5.036 -2.607) 5.671 7.135 ( 0.000 -12.828 -1.923) 12.971 7.250 ( -0.000 -14.726 1.927) 14.851 7.685 ( -0.000 -9.234 3.259) 9.792 8.147 ( -0.000 -3.276 0.692) 3.348 8.794 ( 0.000 -25.202 -8.580) 26.623 10.110 ( -0.000 -24.317 13.657) 27.889 10.272 ( 0.000 14.492 -1.029) 14.529 10.615 ( -0.000 4.836 0.656) 4.880 10.982 ( 0.000 -1.593 -8.350) 8.500 12.361 ( -0.000 11.298 4.276) 12.080 12.944 ( -0.000 -17.081 0.876) 17.103 13.053 ( 0.000 8.538 -17.921) 19.851 14.109 ( -0.000 -19.332 17.849) 26.312 14.757 ( -0.000 11.238 2.262) 11.463 15.237 ( -0.000 1.259 0.001) 1.259 15.278 ( 0.000 1.266 -0.066) 1.267 15.690 ( -0.000 16.523 5.694) 17.477 16.596 ( 0.000 0.682 -7.562) 7.593 17.281 ( 0.000 13.053 -5.702) 14.244 ======================= Grid point 98 (46/84) ======================= q-point: (-0.37 -0.13 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 11.352 -20.675 -5.201) 24.153 1.437 ( 4.652 -21.995 -11.691) 25.340 2.012 ( 3.273 -2.959 13.352) 14.062 2.161 ( 4.819 -7.209 14.085) 16.541 2.252 ( 12.356 -23.564 -14.902) 30.496 2.636 ( 0.636 -2.581 -6.725) 7.231 2.742 ( 4.125 -1.304 -6.298) 7.641 3.033 ( 2.540 -8.801 11.318) 14.560 3.286 ( -2.689 4.211 0.167) 5.000 4.566 ( -2.602 3.542 4.558) 6.332 4.893 ( 6.068 -6.548 -0.787) 8.962 4.984 ( 3.036 -8.529 1.942) 9.259 5.477 ( 5.430 11.615 -2.016) 12.979 5.732 ( 10.590 -10.012 -7.814) 16.536 6.311 ( 0.040 -18.182 5.460) 18.984 6.360 ( -23.500 -5.029 -2.755) 24.189 6.507 ( -12.660 0.225 1.745) 12.782 7.264 ( 17.649 -8.809 -5.019) 20.354 7.312 ( -8.789 1.723 -0.568) 8.975 7.661 ( 21.731 -12.691 6.210) 25.920 8.282 ( 4.762 -16.776 -2.589) 17.630 8.395 ( 18.270 -5.829 3.484) 19.492 9.528 ( 4.293 -32.581 7.853) 33.787 10.546 ( 2.617 8.068 -1.756) 8.662 10.861 ( 12.254 1.818 0.269) 12.391 10.895 ( 0.117 -5.072 -6.796) 8.481 12.441 ( 2.741 -11.292 5.319) 12.779 12.655 ( -1.635 -1.231 3.799) 4.315 13.271 ( -4.800 13.821 -5.233) 15.539 13.794 ( 2.484 -11.913 12.394) 17.370 14.932 ( -4.134 12.138 -3.693) 13.344 15.058 ( -15.208 3.537 0.312) 15.618 15.150 ( -12.509 1.390 -4.659) 13.421 15.914 ( 4.007 1.951 14.637) 15.300 16.789 ( -1.891 12.535 -17.298) 21.446 17.524 ( 1.582 7.185 -2.896) 7.907 ======================= Grid point 104 (47/84) ======================= q-point: ( 0.63 -0.13 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( -2.189 2.695 0.861) 3.577 2.617 ( -2.248 3.327 0.364) 4.031 2.679 ( -1.084 3.255 0.499) 3.467 2.755 ( 3.533 3.744 -1.031) 5.250 3.067 ( -1.432 3.019 0.009) 3.341 3.186 ( -4.451 1.008 -2.341) 5.129 3.264 ( -0.164 3.418 0.300) 3.435 3.281 ( 1.687 0.162 1.063) 2.000 3.350 ( -1.536 3.371 0.218) 3.711 4.352 ( 3.557 -6.934 0.637) 7.819 4.826 ( -0.287 -23.019 -0.961) 23.040 4.864 ( 3.594 -28.093 0.159) 28.323 4.909 ( 2.384 -22.779 1.849) 22.978 5.111 ( 0.441 0.184 -0.200) 0.518 5.421 ( -2.096 -8.634 -2.512) 9.233 6.800 ( 1.831 19.535 -0.736) 19.634 7.347 ( 0.524 14.274 4.971) 15.124 7.784 ( -3.171 -9.917 -1.438) 10.510 8.778 ( 3.134 9.431 -2.062) 10.150 9.716 ( -16.719 -6.010 5.282) 18.535 10.054 ( 14.655 -8.210 -5.860) 17.790 10.399 ( -16.103 22.152 1.460) 27.426 10.494 ( -0.606 5.552 -0.244) 5.591 10.681 ( 9.397 21.108 -0.340) 23.108 10.972 ( -9.262 13.430 -0.686) 16.329 11.193 ( 3.665 14.072 -0.528) 14.551 11.514 ( 0.910 -22.592 1.764) 22.679 11.893 ( 4.164 -10.935 -2.962) 12.070 12.551 ( 1.129 -18.356 4.895) 19.031 12.905 ( 6.573 -19.579 0.405) 20.657 13.180 ( 2.973 -27.892 -0.516) 28.055 13.949 ( -0.935 -21.525 0.212) 21.547 14.096 ( 1.169 -3.591 -3.436) 5.106 14.952 ( 0.284 -1.908 0.461) 1.984 17.497 ( 0.127 11.879 1.165) 11.937 17.840 ( -0.988 9.754 -0.496) 9.817 ======================= Grid point 105 (48/84) ======================= q-point: ( 0.63 -0.13 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.579 ( -2.841 2.841 2.070) 4.520 2.601 ( -3.869 3.869 2.657) 6.083 2.711 ( -1.219 1.219 -1.218) 2.110 2.848 ( 1.683 -1.683 -0.202) 2.388 3.078 ( -4.022 4.022 -5.162) 7.681 3.119 ( -2.528 2.528 -1.687) 3.953 3.301 ( 0.941 -0.941 1.281) 1.847 3.326 ( -3.231 3.231 2.670) 5.291 3.351 ( -3.019 3.019 -0.495) 4.299 4.352 ( 8.313 -8.313 2.195) 11.959 4.545 ( 8.307 -8.307 -2.515) 12.014 4.601 ( 17.375 -17.375 -0.233) 24.573 4.705 ( 11.775 -11.775 3.538) 17.024 5.131 ( -2.386 2.386 2.825) 4.401 5.283 ( 3.431 -3.431 -7.565) 8.987 7.159 ( -5.073 5.073 2.040) 7.458 7.285 ( -3.081 3.081 -4.712) 6.417 7.748 ( -1.864 1.864 10.855) 11.171 8.951 ( -0.574 0.574 -5.173) 5.236 9.402 ( -5.074 5.074 1.119) 7.263 10.114 ( 13.714 -13.714 -5.950) 20.286 10.489 ( -24.140 24.140 3.018) 34.272 10.568 ( 0.545 -0.545 -2.670) 2.779 10.951 ( -9.260 9.260 1.020) 13.135 11.043 ( -9.789 9.789 2.731) 14.111 11.238 ( 7.425 -7.425 5.363) 11.791 11.369 ( -1.818 1.818 -1.077) 2.787 11.853 ( 7.132 -7.132 -13.320) 16.708 12.372 ( 9.739 -9.739 12.475) 18.582 12.797 ( 16.216 -16.216 0.785) 22.947 12.897 ( 16.665 -16.665 -0.718) 23.578 13.695 ( 6.668 -6.668 -0.120) 9.431 14.079 ( 2.112 -2.112 -5.213) 6.008 14.938 ( 0.797 -0.797 0.818) 1.393 17.621 ( -4.378 4.378 1.945) 6.490 17.928 ( -4.593 4.593 -0.850) 6.551 ======================= Grid point 110 (49/84) ======================= q-point: ( 0.15 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( -0.000 12.204 -0.000) 12.204 2.176 ( -0.000 11.040 -0.000) 11.040 2.371 ( -0.000 13.538 -0.000) 13.538 2.383 ( -0.000 2.086 -0.000) 2.086 2.432 ( -0.000 0.929 -0.000) 0.929 2.729 ( -0.000 6.047 -0.000) 6.047 3.056 ( -0.000 18.350 -0.000) 18.350 3.239 ( 0.000 -0.813 0.000) 0.813 3.274 ( 0.000 -1.353 0.000) 1.353 4.657 ( 0.000 -6.007 0.000) 6.007 4.880 ( -0.000 10.096 -0.000) 10.096 5.050 ( -0.000 7.008 -0.000) 7.008 5.476 ( -0.000 11.757 -0.000) 11.757 5.948 ( 0.000 -3.291 0.000) 3.291 6.847 ( 0.000 -8.637 0.000) 8.637 7.097 ( -0.000 22.715 -0.000) 22.715 7.373 ( -0.000 13.835 -0.000) 13.835 7.522 ( -0.000 25.331 -0.000) 25.331 7.606 ( -0.000 18.370 -0.000) 18.370 7.941 ( -0.000 10.731 -0.000) 10.731 8.211 ( -0.000 1.696 -0.000) 1.696 9.140 ( -0.000 23.459 -0.000) 23.459 9.933 ( 0.000 -17.983 0.000) 17.983 10.526 ( 0.000 -5.024 0.000) 5.024 10.621 ( -0.000 4.847 -0.000) 4.847 10.847 ( 0.000 -0.652 0.000) 0.652 12.358 ( 0.000 -16.905 0.000) 16.905 12.580 ( -0.000 8.821 -0.000) 8.821 13.221 ( -0.000 13.598 -0.000) 13.598 14.577 ( -0.000 4.790 -0.000) 4.790 14.877 ( -0.000 0.997 -0.000) 0.997 15.213 ( 0.000 -1.167 0.000) 1.167 15.236 ( 0.000 -12.525 0.000) 12.525 15.253 ( 0.000 -1.165 0.000) 1.165 16.690 ( -0.000 6.270 -0.000) 6.270 16.825 ( 0.000 -20.803 0.000) 20.803 ======================= Grid point 111 (50/84) ======================= q-point: ( 0.15 -0.15 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( 3.036 7.359 -0.000) 7.961 2.317 ( 2.359 4.699 -0.000) 5.258 2.453 ( 3.143 1.401 0.000) 3.441 2.473 ( 4.048 -1.190 0.000) 4.219 2.706 ( 2.744 12.427 -0.000) 12.726 2.862 ( 1.986 5.126 -0.000) 5.497 3.179 ( 0.226 -2.132 0.000) 2.144 3.210 ( -0.604 -0.294 -0.000) 0.672 3.389 ( -1.209 9.553 -0.000) 9.629 4.599 ( -0.543 -1.162 0.000) 1.282 5.041 ( -5.126 10.941 -0.000) 12.083 5.314 ( 13.048 6.017 0.000) 14.369 5.645 ( -1.544 3.143 -0.000) 3.502 6.024 ( 16.490 -1.748 0.000) 16.582 6.427 ( -22.869 -1.185 -0.000) 22.899 7.031 ( -38.429 2.838 -0.000) 38.533 7.072 ( -29.948 9.203 -0.000) 31.330 8.105 ( 14.402 1.141 0.000) 14.447 8.159 ( -0.382 11.233 -0.000) 11.240 8.352 ( 25.069 23.569 0.000) 34.409 8.797 ( 37.298 14.786 0.000) 40.121 9.420 ( -5.799 9.843 -0.000) 11.424 9.817 ( 13.648 -4.944 0.000) 14.516 10.430 ( 1.089 -6.443 0.000) 6.534 10.688 ( 8.714 -5.661 0.000) 10.392 10.791 ( -0.886 -4.896 0.000) 4.976 12.061 ( 0.247 -13.194 0.000) 13.196 12.746 ( -7.887 13.889 -0.000) 15.972 13.396 ( -9.115 11.888 -0.000) 14.980 14.221 ( -13.880 -16.603 0.000) 21.641 14.902 ( -1.821 1.542 -0.000) 2.386 14.948 ( -19.161 -4.525 -0.000) 19.688 14.952 ( -20.586 -0.618 -0.000) 20.595 15.390 ( -7.694 16.650 -0.000) 18.342 16.538 ( 15.229 -19.850 0.000) 25.019 16.934 ( 16.087 0.420 0.000) 16.093 ======================= Grid point 112 (51/84) ======================= q-point: ( 0.15 -0.15 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 4.952 4.393 0.000) 6.620 2.459 ( 2.747 3.288 -0.000) 4.285 2.523 ( 3.938 -1.690 0.000) 4.285 2.531 ( 6.155 -2.710 0.000) 6.726 2.915 ( 3.371 3.395 -0.000) 4.785 3.000 ( 4.360 2.536 0.000) 5.044 3.178 ( 3.179 -1.095 0.000) 3.363 3.227 ( 0.517 1.565 -0.000) 1.648 3.435 ( -4.802 1.669 -0.000) 5.084 4.549 ( -3.282 -0.222 -0.000) 3.290 5.108 ( -3.920 4.696 -0.000) 6.117 5.567 ( -3.178 -4.460 0.000) 5.476 5.686 ( 5.384 3.889 0.000) 6.642 6.025 ( -19.487 6.698 -0.000) 20.606 6.228 ( -30.310 -8.445 -0.000) 31.465 6.378 ( -23.799 10.534 -0.000) 26.026 6.536 ( 7.695 -5.582 0.000) 9.506 8.176 ( -4.696 -1.479 -0.000) 4.923 8.372 ( 11.347 -1.105 0.000) 11.401 9.305 ( 23.797 20.805 0.000) 31.610 9.534 ( 15.012 -3.869 0.000) 15.503 9.862 ( 37.583 13.776 0.000) 40.029 10.045 ( 2.513 8.248 -0.000) 8.622 10.332 ( 4.986 -8.533 0.000) 9.883 10.586 ( -3.764 -11.749 0.000) 12.337 10.746 ( 7.991 -5.190 0.000) 9.529 11.857 ( -0.305 -7.352 0.000) 7.358 12.733 ( -21.193 11.079 -0.000) 23.914 13.318 ( -17.856 7.774 -0.000) 19.475 13.632 ( -15.768 -9.704 -0.000) 18.515 14.396 ( -29.817 -1.300 -0.000) 29.845 14.419 ( -21.138 -6.323 -0.000) 22.063 14.936 ( -1.539 2.619 -0.000) 3.038 15.217 ( -25.620 0.806 -0.000) 25.633 16.757 ( 24.119 -0.998 0.000) 24.139 17.276 ( 18.563 -1.236 0.000) 18.604 ======================= Grid point 113 (52/84) ======================= q-point: (-0.85 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.521 ( 4.126 -3.730 0.000) 5.562 2.525 ( 3.913 -2.080 0.000) 4.431 2.618 ( 4.565 -0.526 0.000) 4.596 2.644 ( 5.304 2.942 0.000) 6.065 3.011 ( 3.749 -0.439 0.000) 3.774 3.114 ( 4.717 -2.545 0.000) 5.360 3.219 ( 3.345 -2.575 0.000) 4.222 3.260 ( 1.309 -0.226 0.000) 1.329 3.332 ( -3.244 -0.662 -0.000) 3.311 4.485 ( -5.355 3.500 -0.000) 6.398 5.065 ( 0.044 -4.640 0.000) 4.641 5.366 ( -13.549 0.850 -0.000) 13.576 5.381 ( -32.831 -1.316 -0.000) 32.858 5.426 ( -25.326 2.058 -0.000) 25.410 5.682 ( -28.519 -4.789 -0.000) 28.918 6.361 ( 21.981 1.693 0.000) 22.046 7.101 ( 22.193 12.402 0.000) 25.423 7.899 ( -9.943 -11.247 0.000) 15.012 8.584 ( 10.704 1.069 0.000) 10.757 9.707 ( 17.400 -10.796 0.000) 20.477 10.021 ( 14.906 -13.246 0.000) 19.941 10.163 ( -4.665 8.968 -0.000) 10.109 10.315 ( 10.337 -8.092 0.000) 13.127 10.371 ( 5.686 9.240 -0.000) 10.850 10.616 ( 22.910 -7.269 0.000) 24.036 10.898 ( 11.142 9.021 0.000) 14.336 11.754 ( -1.994 -1.411 -0.000) 2.443 12.321 ( -32.157 4.814 -0.000) 32.516 13.059 ( -20.172 6.241 -0.000) 21.115 13.287 ( -17.387 5.619 -0.000) 18.273 13.782 ( -30.455 0.690 -0.000) 30.463 13.951 ( -13.248 -5.689 -0.000) 14.418 14.631 ( -23.872 -5.632 -0.000) 24.527 14.950 ( -2.148 2.583 -0.000) 3.360 17.235 ( 17.036 5.095 0.000) 17.782 17.585 ( 15.117 -1.765 0.000) 15.220 ======================= Grid point 115 (53/84) ======================= q-point: (-0.85 -0.15 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( 4.828 -3.843 0.000) 6.171 2.557 ( 5.059 -3.833 0.000) 6.347 2.663 ( 1.916 -1.202 0.000) 2.261 2.800 ( 5.854 2.275 0.000) 6.280 2.988 ( -1.580 -8.735 0.000) 8.877 3.046 ( 2.695 -2.159 0.000) 3.453 3.272 ( 4.510 -1.367 0.000) 4.713 3.277 ( 2.819 -2.212 0.000) 3.583 3.317 ( 1.489 -1.665 0.000) 2.234 4.521 ( -5.539 11.686 -0.000) 12.932 4.828 ( -21.868 1.797 -0.000) 21.941 4.972 ( -8.684 4.684 -0.000) 9.867 5.073 ( -18.089 7.413 -0.000) 19.549 5.108 ( -11.700 2.805 -0.000) 12.032 5.253 ( -5.114 -5.087 -0.000) 7.214 6.851 ( 20.561 5.446 0.000) 21.270 7.400 ( -10.151 -17.486 0.000) 20.218 7.756 ( 13.611 12.401 0.000) 18.413 8.795 ( 6.165 1.124 0.000) 6.267 9.416 ( -3.654 -19.021 0.000) 19.369 9.996 ( 27.926 -24.245 0.000) 36.982 10.278 ( -10.879 13.703 -0.000) 17.497 10.430 ( 13.483 -4.307 0.000) 14.154 10.642 ( 12.056 -18.958 0.000) 22.467 10.840 ( 13.907 4.032 0.000) 14.479 11.281 ( 6.027 5.684 0.000) 8.284 11.688 ( -5.497 1.955 -0.000) 5.835 11.873 ( -27.945 13.567 -0.000) 31.064 12.869 ( -14.093 10.352 -0.000) 17.486 13.144 ( -17.338 15.551 -0.000) 23.290 13.302 ( -24.735 8.665 -0.000) 26.208 13.643 ( -8.923 -3.090 -0.000) 9.443 14.232 ( -8.185 -1.042 -0.000) 8.251 14.955 ( -2.396 2.533 -0.000) 3.487 17.549 ( 7.387 1.158 0.000) 7.478 17.773 ( 9.468 -4.364 0.000) 10.426 ======================= Grid point 127 (54/84) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 0.000 -23.724 -5.286) 24.305 1.406 ( 0.000 -22.806 -12.151) 25.842 1.964 ( -0.000 -7.307 14.212) 15.980 2.113 ( 0.000 -26.109 -17.434) 31.395 2.114 ( -0.000 -7.193 13.998) 15.738 2.661 ( 0.000 -0.326 -8.313) 8.320 2.673 ( 0.000 -0.288 -5.256) 5.264 3.006 ( -0.000 -11.409 13.695) 17.825 3.315 ( 0.000 4.772 -0.415) 4.790 4.596 ( -0.000 4.783 3.923) 6.186 4.802 ( 0.000 -5.358 -1.258) 5.504 4.986 ( -0.000 -10.783 0.708) 10.806 5.402 ( 0.000 -2.559 -2.230) 3.395 5.625 ( 0.000 2.182 -11.163) 11.374 6.239 ( -0.000 -20.783 11.638) 23.820 6.708 ( 0.000 3.452 -2.827) 4.462 6.911 ( 0.000 -9.685 -1.406) 9.786 7.003 ( -0.000 -10.324 1.393) 10.417 7.160 ( -0.000 2.243 3.226) 3.929 7.538 ( -0.000 -4.120 1.605) 4.421 8.079 ( -0.000 -3.375 0.528) 3.416 8.296 ( 0.000 -25.176 -5.994) 25.879 9.500 ( -0.000 -36.708 10.755) 38.251 10.515 ( 0.000 10.129 -0.801) 10.161 10.700 ( -0.000 3.717 0.606) 3.766 10.900 ( 0.000 -6.066 -7.363) 9.540 12.403 ( -0.000 -22.182 8.721) 23.835 12.682 ( -0.000 4.210 2.828) 5.072 13.318 ( 0.000 15.936 -4.412) 16.536 13.772 ( -0.000 -13.619 10.252) 17.046 14.968 ( 0.000 10.731 -6.801) 12.704 15.260 ( -0.000 1.060 -0.002) 1.060 15.302 ( 0.000 1.062 -0.070) 1.065 15.800 ( -0.000 -7.957 14.711) 16.725 16.835 ( 0.000 25.218 -18.613) 31.343 17.499 ( 0.000 9.431 -3.609) 10.098 ======================= Grid point 128 (55/84) ======================= q-point: (-0.33 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 13.519 -13.519 -14.990) 24.295 1.043 ( 13.831 -13.831 -18.833) 27.153 1.718 ( 24.654 -24.654 -17.458) 38.993 2.005 ( 0.933 -0.933 11.910) 11.983 2.045 ( 4.532 -4.532 17.163) 18.321 2.631 ( -1.128 1.128 -6.005) 6.214 2.709 ( 1.955 -1.955 -6.650) 7.202 2.867 ( 6.746 -6.746 17.366) 19.814 3.365 ( -3.487 3.487 -3.528) 6.064 4.663 ( -4.712 4.712 -0.420) 6.676 4.784 ( 4.341 -4.341 -0.445) 6.155 4.853 ( 4.897 -4.897 0.921) 6.986 5.166 ( 18.039 -18.039 1.859) 25.579 5.859 ( 7.376 -7.376 5.867) 11.968 6.276 ( -14.954 14.954 -7.397) 22.405 6.387 ( -14.697 14.697 -3.334) 21.050 6.580 ( -7.676 7.676 3.082) 11.285 7.082 ( 10.373 -10.373 -5.855) 15.795 7.387 ( 16.562 -16.562 5.973) 24.172 7.414 ( -8.578 8.578 -0.249) 12.133 7.946 ( 12.506 -12.506 -1.537) 17.753 8.285 ( 11.280 -11.280 5.110) 16.751 8.926 ( 23.383 -23.383 2.497) 33.163 10.655 ( -2.632 2.632 -1.323) 3.950 10.798 ( 3.245 -3.245 -4.273) 6.271 10.852 ( 3.902 -3.902 0.420) 5.535 11.962 ( 28.271 -28.271 24.611) 46.949 12.780 ( -6.675 6.675 0.075) 9.440 13.468 ( -2.579 2.579 2.738) 4.561 13.687 ( -3.186 3.186 1.739) 4.830 15.152 ( -6.571 6.571 0.010) 9.293 15.175 ( -7.461 7.461 -0.077) 10.552 15.177 ( -5.446 5.446 -10.962) 13.397 15.739 ( 15.152 -15.152 10.189) 23.728 17.180 ( -21.132 21.132 -17.652) 34.709 17.637 ( -5.133 5.133 -3.246) 7.952 ======================= Grid point 134 (56/84) ======================= q-point: ( 0.67 -0.17 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.616 ( -0.974 2.459 1.099) 2.865 2.671 ( -2.526 2.067 1.696) 3.679 2.733 ( -1.548 2.129 -0.635) 2.708 2.790 ( 3.511 -0.002 -0.859) 3.615 3.127 ( -1.003 3.249 -1.485) 3.711 3.190 ( -3.849 0.021 -3.543) 5.232 3.266 ( 2.437 -0.597 2.903) 3.837 3.359 ( -0.619 4.208 1.030) 4.376 3.405 ( -1.622 1.843 -0.227) 2.465 4.221 ( 3.795 -5.663 0.868) 6.872 4.365 ( 6.177 -20.654 -0.107) 21.558 4.470 ( 0.212 -13.801 -3.119) 14.151 4.534 ( 5.754 -14.822 3.401) 16.259 5.134 ( 1.022 1.189 1.202) 1.976 5.264 ( -0.518 -7.193 -2.893) 7.771 7.120 ( 2.480 12.634 -0.391) 12.881 7.422 ( -4.751 -6.567 -1.036) 8.171 7.766 ( -0.195 8.387 4.758) 9.644 8.930 ( 1.326 6.043 -2.143) 6.547 9.574 ( -11.610 -6.742 2.462) 13.649 9.835 ( 14.159 -12.257 -4.657) 19.298 10.523 ( 2.381 0.355 -0.692) 2.505 10.889 ( -10.711 13.913 3.752) 17.955 10.937 ( -3.149 -11.774 1.923) 12.338 11.123 ( 3.495 20.071 0.038) 20.373 11.268 ( -1.254 14.739 -0.154) 14.793 11.458 ( -6.095 7.168 -0.723) 9.437 11.776 ( 0.597 -4.293 -7.887) 9.000 12.214 ( 5.554 -15.835 6.587) 18.027 12.537 ( 8.413 -17.557 0.456) 19.474 12.672 ( 5.730 -23.500 -0.387) 24.192 13.627 ( 1.191 -10.923 0.156) 10.989 14.053 ( 0.638 -1.195 -1.780) 2.237 14.929 ( 0.202 -0.618 0.236) 0.691 17.676 ( -1.292 6.487 0.656) 6.647 17.985 ( -1.358 5.175 -0.294) 5.358 ======================= Grid point 140 (57/84) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( -0.000 6.867 -0.000) 6.867 2.292 ( -0.000 4.454 -0.000) 4.454 2.421 ( -0.000 1.436 -0.000) 1.436 2.432 ( 0.000 -0.909 0.000) 0.909 2.679 ( -0.000 13.656 -0.000) 13.656 2.844 ( -0.000 5.171 -0.000) 5.171 3.177 ( 0.000 -2.520 0.000) 2.520 3.216 ( 0.000 -1.153 0.000) 1.153 3.404 ( -0.000 11.346 -0.000) 11.346 4.604 ( 0.000 -0.389 0.000) 0.389 5.110 ( -0.000 12.924 -0.000) 12.924 5.173 ( -0.000 5.209 -0.000) 5.209 5.675 ( -0.000 8.160 -0.000) 8.160 5.816 ( 0.000 -9.111 0.000) 9.111 6.688 ( 0.000 -7.090 0.000) 7.090 7.503 ( -0.000 17.030 -0.000) 17.030 7.642 ( -0.000 13.127 -0.000) 13.127 7.888 ( -0.000 10.993 -0.000) 10.993 7.980 ( -0.000 18.959 -0.000) 18.959 8.191 ( -0.000 14.110 -0.000) 14.110 8.214 ( 0.000 -1.579 0.000) 1.579 9.565 ( 0.000 -18.756 0.000) 18.756 9.592 ( -0.000 22.443 -0.000) 22.443 10.435 ( 0.000 -3.978 0.000) 3.978 10.585 ( 0.000 -6.043 0.000) 6.043 10.799 ( 0.000 -4.612 0.000) 4.612 12.058 ( 0.000 -13.069 0.000) 13.069 12.822 ( -0.000 14.324 -0.000) 14.324 13.488 ( -0.000 12.820 -0.000) 12.820 14.364 ( 0.000 -18.831 0.000) 18.831 14.910 ( -0.000 2.425 -0.000) 2.425 15.193 ( 0.000 -0.818 0.000) 0.818 15.233 ( 0.000 -0.807 0.000) 0.807 15.384 ( -0.000 19.746 -0.000) 19.746 16.375 ( 0.000 -24.642 0.000) 24.642 16.748 ( -0.000 0.167 -0.000) 0.167 ======================= Grid point 141 (58/84) ======================= q-point: ( 0.19 -0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( 3.555 4.281 -0.000) 5.564 2.408 ( 2.167 4.236 -0.000) 4.758 2.433 ( 3.594 -2.510 0.000) 4.384 2.456 ( 2.643 -1.136 0.000) 2.876 2.864 ( 1.754 3.052 -0.000) 3.520 2.937 ( 2.071 2.133 -0.000) 2.973 3.129 ( 1.722 -3.014 0.000) 3.471 3.218 ( 0.339 1.473 -0.000) 1.512 3.526 ( -4.017 4.269 -0.000) 5.862 4.597 ( -1.615 0.598 -0.000) 1.722 5.230 ( -8.243 6.328 -0.000) 10.392 5.398 ( 14.360 2.310 0.000) 14.545 5.607 ( -1.219 -4.431 0.000) 4.595 6.047 ( 20.554 3.114 0.000) 20.789 6.398 ( -16.670 -1.372 -0.000) 16.726 7.078 ( -47.459 1.681 -0.000) 47.489 7.195 ( -37.838 3.264 -0.000) 37.978 8.066 ( 10.371 -2.498 0.000) 10.668 8.327 ( -2.259 3.524 -0.000) 4.186 8.761 ( 30.239 15.359 0.000) 33.916 9.027 ( 45.597 6.669 0.000) 46.082 9.317 ( 6.918 -10.477 0.000) 12.555 10.023 ( 0.481 18.219 -0.000) 18.225 10.313 ( -2.305 -4.144 0.000) 4.742 10.585 ( 8.206 -3.912 0.000) 9.091 10.636 ( -1.437 -11.107 0.000) 11.200 11.862 ( -0.146 -6.660 0.000) 6.662 13.023 ( -8.743 13.548 -0.000) 16.124 13.600 ( -10.178 8.350 -0.000) 13.165 13.896 ( -10.329 -15.272 0.000) 18.437 14.882 ( -24.592 -3.156 -0.000) 24.793 14.919 ( -18.989 0.027 -0.000) 18.989 14.975 ( -4.961 3.174 -0.000) 5.889 15.636 ( -15.576 2.022 -0.000) 15.707 16.254 ( 25.859 -2.971 0.000) 26.029 16.912 ( 16.840 -2.152 0.000) 16.977 ======================= Grid point 142 (59/84) ======================= q-point: (-0.81 -0.19 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( 4.618 -4.195 0.000) 6.239 2.447 ( 3.248 -3.810 0.000) 5.006 2.533 ( 5.588 2.000 0.000) 5.935 2.537 ( 3.389 1.686 0.000) 3.786 2.927 ( 4.520 -1.484 0.000) 4.757 3.015 ( 4.724 -1.263 0.000) 4.890 3.132 ( 4.635 -3.689 0.000) 5.924 3.249 ( -0.118 0.505 -0.000) 0.519 3.439 ( -6.412 -1.113 -0.000) 6.508 4.570 ( -3.357 2.529 -0.000) 4.203 5.092 ( -3.111 -6.760 0.000) 7.442 5.507 ( -4.406 -1.508 -0.000) 4.657 5.703 ( 7.666 -2.347 0.000) 8.017 6.038 ( -18.706 -5.260 -0.000) 19.432 6.217 ( -32.654 7.205 -0.000) 33.439 6.346 ( -27.157 -7.825 -0.000) 28.262 6.678 ( 12.636 14.238 -0.000) 19.036 8.038 ( -3.443 -10.777 0.000) 11.314 8.386 ( 8.323 0.880 0.000) 8.369 9.273 ( 24.807 -18.912 0.000) 31.194 9.651 ( 18.586 12.785 0.000) 22.559 9.850 ( 37.087 -14.320 0.000) 39.755 10.253 ( -3.002 -4.621 0.000) 5.510 10.316 ( 5.362 5.662 -0.000) 7.798 10.391 ( -3.645 7.311 -0.000) 8.169 10.719 ( 8.434 2.831 0.000) 8.897 11.785 ( -1.231 -0.104 -0.000) 1.236 12.886 ( -24.234 3.413 -0.000) 24.473 13.439 ( -17.465 4.421 -0.000) 18.016 13.543 ( -8.477 1.859 -0.000) 8.678 14.298 ( -22.477 -6.616 -0.000) 23.431 14.382 ( -29.923 0.014 -0.000) 29.923 15.003 ( -3.131 4.270 -0.000) 5.295 15.119 ( -23.061 -9.412 -0.000) 24.908 16.856 ( 20.880 10.061 0.000) 23.177 17.244 ( 19.188 -1.894 0.000) 19.282 ======================= Grid point 144 (60/84) ======================= q-point: (-0.81 -0.19 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( 4.877 -4.427 0.000) 6.586 2.450 ( 5.708 -4.915 0.000) 7.533 2.605 ( 3.913 -2.046 0.000) 4.416 2.671 ( 6.789 -0.601 0.000) 6.816 2.981 ( 4.032 -2.285 0.000) 4.634 2.994 ( 1.561 -8.609 0.000) 8.750 3.170 ( 5.819 -2.612 0.000) 6.379 3.237 ( 0.814 -1.732 0.000) 1.914 3.319 ( -2.195 -0.803 -0.000) 2.338 4.609 ( -3.399 9.245 -0.000) 9.850 4.925 ( 3.467 -8.430 0.000) 9.116 5.343 ( -29.754 -2.335 -0.000) 29.845 5.351 ( -4.874 -5.642 0.000) 7.455 5.458 ( -19.191 1.226 -0.000) 19.230 5.632 ( -31.016 2.781 -0.000) 31.140 6.441 ( 18.820 6.140 0.000) 19.797 7.390 ( 22.271 15.853 0.000) 27.337 7.595 ( -9.356 -18.992 0.000) 21.172 8.632 ( 10.206 3.080 0.000) 10.661 9.371 ( 22.788 -21.099 0.000) 31.056 9.576 ( 0.726 -26.869 0.000) 26.879 10.021 ( 24.935 -20.630 0.000) 32.363 10.405 ( 2.910 12.873 -0.000) 13.198 10.492 ( 6.216 -5.689 0.000) 8.426 10.618 ( 3.671 11.608 -0.000) 12.175 11.100 ( 11.928 10.169 0.000) 15.674 11.781 ( -3.894 3.816 -0.000) 5.452 12.423 ( -26.631 6.356 -0.000) 27.379 13.176 ( -16.641 5.724 -0.000) 17.598 13.487 ( -16.433 13.897 -0.000) 21.522 13.824 ( -10.063 -7.563 -0.000) 12.588 13.829 ( -28.437 4.389 -0.000) 28.774 14.512 ( -19.605 -5.499 -0.000) 20.362 15.017 ( -3.932 4.378 -0.000) 5.885 17.359 ( 11.795 6.861 0.000) 13.646 17.536 ( 14.624 -3.376 0.000) 15.009 ======================= Grid point 146 (61/84) ======================= q-point: ( 0.19 0.81 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 4.764 -4.764 0.000) 6.737 2.461 ( 5.647 -5.647 0.000) 7.987 2.620 ( 3.800 -3.800 0.000) 5.373 2.769 ( 7.581 -7.581 0.000) 10.722 2.856 ( 2.321 -2.321 0.000) 3.282 2.994 ( 2.900 -2.900 0.000) 4.101 3.211 ( 4.234 -4.234 0.000) 5.988 3.229 ( 2.169 -2.169 0.000) 3.068 3.299 ( 0.549 -0.549 0.000) 0.777 4.793 ( -11.233 11.233 -0.000) 15.885 4.898 ( -9.636 9.636 -0.000) 13.627 4.916 ( 8.525 -8.525 0.000) 12.057 5.142 ( -1.696 1.696 -0.000) 2.398 5.253 ( -10.874 10.874 -0.000) 15.378 5.388 ( -16.113 16.113 -0.000) 22.788 6.952 ( 5.928 -5.928 0.000) 8.384 7.043 ( 7.558 -7.558 0.000) 10.689 7.898 ( 0.922 -0.922 0.000) 1.303 8.789 ( 2.422 -2.422 0.000) 3.425 9.109 ( 9.923 -9.923 0.000) 14.034 9.461 ( 28.864 -28.864 0.000) 40.820 10.093 ( 26.069 -26.069 0.000) 36.867 10.442 ( 4.323 -4.323 0.000) 6.114 10.534 ( -11.403 11.403 -0.000) 16.127 10.835 ( 4.099 -4.099 0.000) 5.797 11.353 ( -0.368 0.368 -0.000) 0.520 11.770 ( -5.858 5.858 -0.000) 8.284 12.205 ( -19.480 19.480 -0.000) 27.549 13.075 ( -10.558 10.558 -0.000) 14.932 13.482 ( -17.508 17.508 -0.000) 24.760 13.557 ( -17.314 17.314 -0.000) 24.485 13.603 ( 0.031 -0.031 0.000) 0.044 14.261 ( -4.776 4.776 -0.000) 6.755 15.022 ( -4.301 4.301 -0.000) 6.082 17.548 ( 1.505 -1.505 0.000) 2.128 17.652 ( 8.179 -8.179 0.000) 11.567 ======================= Grid point 158 (62/84) ======================= q-point: (-0.29 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 0.000 -13.744 -21.423) 25.453 0.953 ( 0.000 -21.312 -20.253) 29.401 1.417 ( 0.000 -31.546 -26.253) 41.041 1.996 ( -0.000 -1.216 16.063) 16.109 1.997 ( -0.000 -4.386 17.209) 17.759 2.663 ( 0.000 0.340 -5.618) 5.629 2.671 ( 0.000 -0.064 -6.532) 6.532 2.802 ( -0.000 -7.107 19.197) 20.471 3.405 ( 0.000 4.152 -4.924) 6.440 4.705 ( 0.000 3.796 -0.858) 3.892 4.718 ( 0.000 -3.018 -1.349) 3.306 4.818 ( -0.000 -5.949 0.913) 6.019 4.981 ( 0.000 -21.171 -0.038) 21.171 5.777 ( -0.000 -1.995 8.635) 8.863 6.366 ( 0.000 32.632 -5.581) 33.106 6.763 ( 0.000 -5.179 -1.086) 5.292 6.792 ( 0.000 3.519 -2.191) 4.145 6.848 ( -0.000 -5.342 1.066) 5.448 7.089 ( -0.000 -9.127 1.979) 9.339 7.604 ( 0.000 11.241 -0.581) 11.256 7.834 ( 0.000 -20.153 -1.730) 20.227 8.024 ( -0.000 -2.074 0.439) 2.120 8.722 ( -0.000 -40.443 4.184) 40.659 10.666 ( 0.000 5.180 -0.649) 5.220 10.757 ( -0.000 2.009 0.544) 2.081 10.777 ( 0.000 -5.495 -3.070) 6.295 11.625 ( -0.000 -54.156 26.558) 60.318 12.851 ( -0.000 7.950 0.064) 7.950 13.462 ( -0.000 -4.243 0.624) 4.289 13.763 ( -0.000 14.159 2.098) 14.314 15.186 ( 0.000 10.789 -7.186) 12.963 15.277 ( -0.000 0.605 -0.004) 0.605 15.318 ( 0.000 0.605 -0.071) 0.609 15.507 ( -0.000 -17.453 6.370) 18.579 17.406 ( 0.000 23.029 -13.324) 26.605 17.721 ( 0.000 19.702 -6.470) 20.737 ======================= Grid point 165 (63/84) ======================= q-point: ( 0.71 -0.21 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.660 ( -1.646 1.646 0.460) 2.372 2.701 ( -1.262 1.262 2.551) 3.113 2.741 ( 1.436 -1.436 -2.723) 3.397 2.789 ( -0.454 0.454 0.369) 0.741 3.185 ( -1.390 1.390 -4.813) 5.199 3.191 ( -0.892 0.892 1.403) 1.887 3.250 ( 0.978 -0.978 2.471) 2.832 3.417 ( -1.267 1.267 2.599) 3.157 3.424 ( -0.608 0.608 -2.328) 2.482 4.084 ( 7.398 -7.398 -0.059) 10.463 4.148 ( 1.713 -1.713 0.934) 2.596 4.292 ( 3.667 -3.667 -4.843) 7.096 4.326 ( 6.467 -6.467 4.345) 10.126 5.147 ( 0.587 -0.587 5.899) 5.957 5.161 ( 2.072 -2.072 -6.480) 7.112 7.280 ( -1.274 1.274 1.404) 2.284 7.303 ( 0.942 -0.942 -2.218) 2.587 7.918 ( -4.799 4.799 2.479) 7.226 9.012 ( -2.071 2.071 -1.025) 3.103 9.506 ( -0.873 0.873 0.748) 1.444 9.613 ( 9.310 -9.310 -2.034) 13.323 10.512 ( 1.314 -1.314 -0.922) 2.075 10.587 ( 8.702 -8.702 2.054) 12.476 11.325 ( -18.190 18.190 4.903) 26.187 11.500 ( -11.361 11.361 0.658) 16.081 11.540 ( -5.737 5.737 -0.424) 8.125 11.543 ( -6.343 6.343 -0.244) 8.974 11.684 ( 2.037 -2.037 -13.098) 13.411 11.932 ( 12.949 -12.949 8.315) 20.112 12.243 ( 10.487 -10.487 0.275) 14.834 12.290 ( 12.925 -12.925 -0.293) 18.281 13.501 ( 2.684 -2.684 0.106) 3.797 14.040 ( 0.280 -0.280 -0.567) 0.691 14.922 ( 0.141 -0.141 0.067) 0.211 17.758 ( -2.023 2.023 0.214) 2.870 18.050 ( -1.569 1.569 -0.099) 2.222 ======================= Grid point 171 (64/84) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( -0.000 4.282 -0.000) 4.282 2.385 ( -0.000 4.919 -0.000) 4.919 2.397 ( 0.000 -2.646 0.000) 2.646 2.428 ( 0.000 -0.810 0.000) 0.810 2.846 ( -0.000 2.709 -0.000) 2.709 2.917 ( -0.000 1.963 -0.000) 1.963 3.112 ( 0.000 -3.878 0.000) 3.878 3.215 ( -0.000 1.552 -0.000) 1.552 3.570 ( -0.000 5.293 -0.000) 5.293 4.613 ( -0.000 0.885 -0.000) 0.885 5.245 ( -0.000 2.007 -0.000) 2.007 5.358 ( -0.000 9.702 -0.000) 9.702 5.624 ( 0.000 -7.971 0.000) 7.971 5.786 ( -0.000 2.956 -0.000) 2.956 6.580 ( 0.000 -3.804 0.000) 3.804 7.738 ( -0.000 6.602 -0.000) 6.602 7.872 ( -0.000 9.546 -0.000) 9.546 8.009 ( -0.000 2.629 -0.000) 2.629 8.147 ( 0.000 -4.870 0.000) 4.870 8.294 ( -0.000 10.061 -0.000) 10.061 8.394 ( -0.000 4.375 -0.000) 4.375 9.251 ( 0.000 -10.291 0.000) 10.291 10.018 ( -0.000 20.590 -0.000) 20.590 10.377 ( 0.000 -1.704 0.000) 1.704 10.463 ( 0.000 -4.990 0.000) 4.990 10.649 ( 0.000 -10.858 0.000) 10.858 11.863 ( 0.000 -6.429 0.000) 6.429 13.104 ( -0.000 13.894 -0.000) 13.894 13.702 ( -0.000 8.425 -0.000) 8.425 14.004 ( 0.000 -17.000 0.000) 17.000 14.978 ( -0.000 4.615 -0.000) 4.615 15.182 ( 0.000 -0.295 0.000) 0.295 15.222 ( 0.000 -0.275 0.000) 0.275 15.793 ( -0.000 5.539 -0.000) 5.539 15.901 ( 0.000 -8.326 0.000) 8.326 16.718 ( 0.000 -2.764 0.000) 2.764 ======================= Grid point 172 (65/84) ======================= q-point: (-0.77 -0.23 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 3.018 -4.366 0.000) 5.307 2.398 ( 1.627 -2.808 0.000) 3.246 2.438 ( 3.816 1.509 0.000) 4.103 2.486 ( 1.840 2.127 -0.000) 2.812 2.848 ( 3.127 -2.950 0.000) 4.299 2.941 ( 2.556 -1.667 0.000) 3.051 3.053 ( 3.037 -4.786 0.000) 5.668 3.257 ( -0.450 1.699 -0.000) 1.757 3.557 ( -5.026 -1.042 -0.000) 5.133 4.619 ( -1.657 1.862 -0.000) 2.493 5.187 ( -5.951 -10.241 0.000) 11.844 5.401 ( 14.396 -1.961 0.000) 14.529 5.589 ( -4.847 1.753 -0.000) 5.154 6.119 ( 21.683 4.377 0.000) 22.120 6.383 ( -14.757 -0.144 -0.000) 14.758 7.085 ( -48.024 -1.244 -0.000) 48.040 7.205 ( -37.522 -2.101 -0.000) 37.580 8.011 ( 4.856 -3.543 0.000) 6.011 8.303 ( 0.694 -5.394 0.000) 5.439 8.731 ( 29.944 -16.578 0.000) 34.227 9.018 ( 45.891 -7.395 0.000) 46.483 9.371 ( 9.367 14.554 -0.000) 17.308 10.285 ( -0.627 -7.834 0.000) 7.859 10.293 ( -2.252 1.699 -0.000) 2.821 10.454 ( -2.287 8.471 -0.000) 8.774 10.550 ( 8.624 0.325 0.000) 8.630 11.803 ( -0.564 0.499 -0.000) 0.753 13.242 ( -11.455 6.363 -0.000) 13.104 13.663 ( -4.628 -6.011 0.000) 7.587 13.712 ( -9.655 2.913 -0.000) 10.085 14.794 ( -26.386 -6.807 -0.000) 27.250 14.920 ( -23.040 0.207 -0.000) 23.041 15.065 ( -2.832 5.877 -0.000) 6.524 15.433 ( -5.919 -15.581 0.000) 16.668 16.468 ( 16.256 18.449 -0.000) 24.589 16.865 ( 17.700 -2.363 0.000) 17.857 ======================= Grid point 174 (66/84) ======================= q-point: (-0.77 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( 5.141 -5.703 0.000) 7.678 2.355 ( 3.499 -5.410 0.000) 6.443 2.516 ( 4.908 -5.145 0.000) 7.110 2.545 ( 5.743 -1.247 0.000) 5.877 2.897 ( 4.029 -0.350 0.000) 4.044 2.938 ( 3.605 -6.777 0.000) 7.676 3.051 ( 5.993 -3.787 0.000) 7.089 3.243 ( -1.014 -1.227 0.000) 1.592 3.394 ( -4.854 -3.423 -0.000) 5.939 4.658 ( -1.781 6.762 -0.000) 6.993 4.892 ( -0.235 -12.063 0.000) 12.066 5.448 ( -5.200 -5.897 0.000) 7.862 5.602 ( 8.781 -7.186 0.000) 11.347 5.954 ( -28.317 -3.293 -0.000) 28.508 6.219 ( -24.180 -4.303 -0.000) 24.560 6.366 ( -19.031 7.133 -0.000) 20.324 6.964 ( 16.181 14.214 0.000) 21.537 7.759 ( -7.200 -17.661 0.000) 19.073 8.405 ( 12.423 1.317 0.000) 12.492 8.842 ( 27.193 -24.487 0.000) 36.593 9.471 ( 31.348 -22.295 0.000) 38.468 9.628 ( -1.992 -16.560 0.000) 16.679 10.195 ( 12.762 7.506 0.000) 14.806 10.377 ( 4.885 -0.781 0.000) 4.946 10.677 ( -4.638 14.348 -0.000) 15.079 10.841 ( 13.600 8.416 0.000) 15.993 11.841 ( -2.194 5.409 -0.000) 5.837 12.888 ( -20.127 -1.408 -0.000) 20.176 13.492 ( -14.575 1.205 -0.000) 14.625 13.695 ( -4.577 11.576 -0.000) 12.448 14.137 ( -21.672 -9.707 -0.000) 23.747 14.400 ( -28.977 1.948 -0.000) 29.043 14.921 ( -19.542 -8.931 -0.000) 21.486 15.109 ( -5.168 6.624 -0.000) 8.401 17.098 ( 14.151 13.216 0.000) 19.362 17.202 ( 18.928 -2.399 0.000) 19.079 ======================= Grid point 176 (67/84) ======================= q-point: (-0.77 -0.23 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( 6.526 -6.171 0.000) 8.981 2.349 ( 5.779 -4.794 0.000) 7.508 2.502 ( 8.008 -8.746 0.000) 11.858 2.599 ( 8.197 -7.207 0.000) 10.915 2.820 ( 2.112 -7.841 0.000) 8.120 2.945 ( 1.759 -0.826 0.000) 1.943 3.113 ( 5.707 -3.216 0.000) 6.550 3.203 ( 0.512 -1.669 0.000) 1.746 3.294 ( -0.096 -1.910 0.000) 1.912 4.749 ( 7.178 -9.333 0.000) 11.774 4.857 ( -0.363 16.143 -0.000) 16.147 5.192 ( -3.266 -8.070 0.000) 8.706 5.294 ( -24.128 -2.629 -0.000) 24.271 5.477 ( -10.994 0.769 -0.000) 11.021 5.765 ( -21.150 9.126 -0.000) 23.035 6.588 ( 17.026 8.277 0.000) 18.931 7.176 ( -9.343 -22.682 0.000) 24.531 7.667 ( 20.829 10.098 0.000) 23.148 8.679 ( 9.039 0.998 0.000) 9.094 8.887 ( 28.971 -27.453 0.000) 39.913 9.070 ( -4.443 -22.739 0.000) 23.168 9.554 ( 27.812 -25.913 0.000) 38.013 10.356 ( 4.570 -8.368 0.000) 9.535 10.629 ( 7.259 9.194 -0.000) 11.714 10.784 ( -4.953 5.294 -0.000) 7.250 11.266 ( 9.293 5.796 0.000) 10.952 11.892 ( -5.913 7.156 -0.000) 9.283 12.587 ( -17.889 10.041 -0.000) 20.514 13.289 ( -11.201 5.878 -0.000) 12.650 13.647 ( -5.239 -9.341 0.000) 10.710 13.811 ( -14.747 17.666 -0.000) 23.012 13.966 ( -23.631 9.748 -0.000) 25.562 14.455 ( -15.205 0.522 -0.000) 15.214 15.127 ( -6.429 6.914 -0.000) 9.441 17.444 ( 13.006 -6.219 0.000) 14.417 17.481 ( 5.429 4.968 0.000) 7.359 ======================= Grid point 190 (68/84) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 0.000 0.000 -28.279) 28.279 0.703 ( 0.000 0.000 -28.279) 28.279 1.034 ( 0.000 0.000 -42.398) 42.398 1.952 ( -0.000 -0.000 18.317) 18.317 1.952 ( -0.000 -0.000 18.317) 18.317 2.670 ( 0.000 0.000 -6.974) 6.974 2.670 ( 0.000 0.000 -6.974) 6.974 2.762 ( -0.000 -0.000 24.804) 24.804 3.459 ( 0.000 0.000 -5.889) 5.889 4.688 ( 0.000 0.000 -1.274) 1.274 4.688 ( 0.000 0.000 -1.274) 1.274 4.759 ( -0.000 -0.000 0.894) 0.894 4.759 ( -0.000 -0.000 0.894) 0.894 5.867 ( -0.000 -0.000 11.346) 11.346 6.712 ( 0.000 0.000 -0.992) 0.992 6.712 ( 0.000 0.000 -0.992) 0.992 6.795 ( -0.000 -0.000 0.972) 0.972 6.795 ( -0.000 -0.000 0.972) 0.972 7.038 ( 0.000 0.000 -12.549) 12.549 7.614 ( -0.000 -0.000 0.254) 0.254 8.002 ( -0.000 -0.000 0.411) 0.411 8.002 ( -0.000 -0.000 0.411) 0.411 8.003 ( 0.000 0.000 -0.265) 0.265 10.717 ( 0.000 0.000 -0.587) 0.587 10.717 ( 0.000 0.000 -0.587) 0.587 10.777 ( -0.000 -0.000 0.510) 0.510 10.777 ( -0.000 -0.000 0.510) 0.510 12.935 ( -0.000 -0.000 0.973) 0.973 13.405 ( 0.000 0.000 -5.497) 5.497 13.955 ( -0.000 -0.000 7.547) 7.547 15.283 ( 0.000 0.000 -0.005) 0.005 15.283 ( 0.000 0.000 -0.005) 0.005 15.325 ( 0.000 0.000 -0.071) 0.071 15.325 ( 0.000 0.000 -0.071) 0.071 17.568 ( 0.000 0.000 -6.869) 6.869 18.129 ( -0.000 -0.000 4.860) 4.860 ======================= Grid point 203 (69/84) ======================= q-point: (-0.73 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( 0.000 -4.262 0.000) 4.262 2.387 ( 0.000 -3.418 0.000) 3.418 2.394 ( -0.000 2.627 -0.000) 2.627 2.467 ( -0.000 2.209 -0.000) 2.209 2.816 ( 0.000 -3.619 0.000) 3.619 2.916 ( 0.000 -1.995 0.000) 1.995 3.022 ( 0.000 -5.316 0.000) 5.316 3.262 ( -0.000 2.221 -0.000) 2.221 3.612 ( 0.000 -1.035 0.000) 1.035 4.636 ( -0.000 1.635 -0.000) 1.635 5.248 ( 0.000 -1.673 0.000) 1.673 5.264 ( 0.000 -14.151 0.000) 14.151 5.728 ( -0.000 13.414 -0.000) 13.414 5.788 ( 0.000 -2.836 0.000) 2.836 6.539 ( 0.000 -0.442 0.000) 0.442 7.758 ( 0.000 -4.529 0.000) 4.529 7.924 ( 0.000 -6.862 0.000) 6.862 8.009 ( 0.000 -2.583 0.000) 2.583 8.108 ( -0.000 3.426 -0.000) 3.426 8.255 ( 0.000 -13.131 0.000) 13.131 8.333 ( 0.000 -10.266 0.000) 10.266 9.280 ( -0.000 12.410 -0.000) 12.410 10.289 ( 0.000 -8.320 0.000) 8.320 10.372 ( -0.000 1.165 -0.000) 1.165 10.408 ( 0.000 -0.964 0.000) 0.964 10.476 ( -0.000 8.717 -0.000) 8.717 11.808 ( -0.000 0.671 -0.000) 0.671 13.347 ( -0.000 9.092 -0.000) 9.092 13.716 ( 0.000 -10.500 0.000) 10.500 13.808 ( -0.000 2.275 -0.000) 2.275 15.092 ( -0.000 6.946 -0.000) 6.946 15.182 ( -0.000 0.291 -0.000) 0.291 15.223 ( -0.000 0.315 -0.000) 0.315 15.329 ( 0.000 -26.660 0.000) 26.660 16.306 ( -0.000 23.210 -0.000) 23.210 16.659 ( 0.000 -2.860 0.000) 2.860 ======================= Grid point 205 (70/84) ======================= q-point: (-0.73 -0.27 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( 2.926 -5.935 0.000) 6.617 2.306 ( 1.565 -6.210 0.000) 6.404 2.426 ( 3.744 -9.295 0.000) 10.020 2.454 ( 3.284 -0.710 0.000) 3.360 2.834 ( 2.219 2.861 -0.000) 3.620 2.872 ( 2.668 -5.352 0.000) 5.980 2.950 ( 3.890 -5.110 0.000) 6.423 3.265 ( -1.032 -1.119 0.000) 1.522 3.487 ( -4.037 -6.039 0.000) 7.264 4.683 ( -0.819 5.082 -0.000) 5.147 4.925 ( -2.451 -14.786 0.000) 14.988 5.326 ( 13.381 -5.363 0.000) 14.416 5.565 ( -6.957 -5.274 -0.000) 8.730 6.234 ( 16.220 7.141 0.000) 17.722 6.385 ( -15.699 0.078 -0.000) 15.699 7.022 ( -40.716 -5.374 -0.000) 41.069 7.124 ( -26.588 -5.818 -0.000) 27.217 7.881 ( -5.330 -11.236 0.000) 12.437 8.165 ( 11.389 -6.862 0.000) 13.296 8.318 ( 26.153 -23.706 0.000) 35.298 8.785 ( 37.864 -14.658 0.000) 40.602 9.632 ( 1.348 4.533 -0.000) 4.729 9.988 ( 7.295 -9.665 0.000) 12.109 10.328 ( -0.440 0.076 -0.000) 0.446 10.590 ( 11.472 3.557 0.000) 12.011 10.748 ( -2.467 14.729 -0.000) 14.934 11.871 ( -0.928 6.177 -0.000) 6.246 13.198 ( -11.000 -7.685 -0.000) 13.419 13.719 ( -7.970 -1.889 -0.000) 8.190 13.738 ( -0.849 10.015 -0.000) 10.051 14.578 ( -20.727 -14.446 -0.000) 25.265 14.930 ( -23.111 0.799 -0.000) 23.124 15.197 ( -7.179 -7.084 -0.000) 10.086 15.205 ( -4.084 8.411 -0.000) 9.350 16.825 ( 17.843 -1.685 0.000) 17.923 16.844 ( 10.286 18.610 -0.000) 21.264 ======================= Grid point 207 (71/84) ======================= q-point: (-0.73 -0.27 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 6.187 -7.491 0.000) 9.716 2.235 ( 5.370 -6.787 0.000) 8.654 2.325 ( 9.232 -13.275 0.000) 16.170 2.464 ( 5.546 -7.692 0.000) 9.483 2.777 ( 2.029 -8.127 0.000) 8.377 2.929 ( 0.042 2.942 -0.000) 2.943 2.992 ( 6.373 -2.406 0.000) 6.812 3.201 ( -0.167 -2.942 0.000) 2.946 3.303 ( -0.819 -5.916 0.000) 5.973 4.656 ( 2.228 -11.225 0.000) 11.444 4.851 ( 0.667 13.186 -0.000) 13.203 5.274 ( -5.131 -10.850 0.000) 12.003 5.450 ( 8.609 -7.700 0.000) 11.550 5.892 ( -28.658 -3.215 -0.000) 28.838 6.178 ( -19.226 -0.292 -0.000) 19.228 6.470 ( -7.662 2.287 -0.000) 7.996 7.202 ( 22.847 8.445 0.000) 24.358 7.369 ( -10.399 -20.248 0.000) 22.762 8.334 ( 26.912 -25.739 0.000) 37.238 8.427 ( 16.532 0.084 0.000) 16.532 9.016 ( 26.768 -22.929 0.000) 35.246 9.204 ( -7.914 -23.581 0.000) 24.873 10.273 ( 3.499 -9.823 0.000) 10.428 10.395 ( 14.107 10.318 0.000) 17.478 10.904 ( -5.363 8.233 -0.000) 9.826 11.004 ( 16.310 7.351 0.000) 17.890 11.988 ( -3.766 9.379 -0.000) 10.107 12.879 ( -11.757 0.767 -0.000) 11.782 13.502 ( -9.861 0.229 -0.000) 9.863 13.754 ( -4.542 -12.536 0.000) 13.333 14.107 ( -16.010 13.516 -0.000) 20.953 14.462 ( -26.115 4.461 -0.000) 26.493 14.812 ( -19.034 -1.847 -0.000) 19.123 15.268 ( -7.448 9.604 -0.000) 12.154 17.143 ( 17.217 -3.744 0.000) 17.619 17.340 ( 8.513 10.784 -0.000) 13.739 ======================= Grid point 209 (72/84) ======================= q-point: ( 0.27 0.73 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( 6.947 -6.947 0.000) 9.825 2.245 ( 6.116 -6.116 0.000) 8.649 2.274 ( 13.540 -13.540 0.000) 19.148 2.406 ( 10.849 -10.849 0.000) 15.343 2.707 ( 3.929 -3.929 0.000) 5.556 2.949 ( -0.888 0.888 -0.000) 1.256 3.040 ( 4.244 -4.244 0.000) 6.002 3.173 ( 1.425 -1.425 0.000) 2.015 3.241 ( 3.481 -3.481 0.000) 4.923 4.576 ( 7.497 -7.497 0.000) 10.602 5.077 ( 3.323 -3.323 0.000) 4.699 5.220 ( -8.863 8.863 -0.000) 12.534 5.254 ( -8.659 8.659 -0.000) 12.246 5.491 ( -1.621 1.621 -0.000) 2.293 5.965 ( -10.945 10.945 -0.000) 15.479 6.625 ( 13.698 -13.698 0.000) 19.372 6.882 ( -3.666 3.666 -0.000) 5.184 7.647 ( 15.361 -15.361 0.000) 21.724 8.394 ( 21.810 -21.810 0.000) 30.844 8.633 ( 7.292 -7.292 0.000) 10.312 8.736 ( 8.225 -8.225 0.000) 11.632 9.043 ( 24.538 -24.538 0.000) 34.701 10.173 ( 9.694 -9.694 0.000) 13.710 10.703 ( 2.942 -2.942 0.000) 4.160 10.881 ( -5.999 5.999 -0.000) 8.484 11.292 ( 3.888 -3.888 0.000) 5.499 12.049 ( -8.277 8.277 -0.000) 11.706 12.780 ( -8.179 8.179 -0.000) 11.567 13.406 ( -5.905 5.905 -0.000) 8.352 13.484 ( 5.607 -5.607 0.000) 7.929 14.162 ( -16.668 16.668 -0.000) 23.571 14.219 ( -15.909 15.909 -0.000) 22.498 14.559 ( -10.591 10.591 -0.000) 14.978 15.289 ( -9.428 9.428 -0.000) 13.333 17.285 ( 10.023 -10.023 0.000) 14.174 17.539 ( -0.650 0.650 -0.000) 0.919 ======================= Grid point 236 (73/84) ======================= q-point: (-0.69 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 0.000 -5.812 0.000) 5.812 2.291 ( 0.000 -6.486 0.000) 6.486 2.386 ( 0.000 -11.274 0.000) 11.274 2.421 ( 0.000 -0.269 0.000) 0.269 2.812 ( -0.000 4.308 -0.000) 4.308 2.844 ( 0.000 -4.925 0.000) 4.925 2.910 ( 0.000 -5.731 0.000) 5.731 3.276 ( 0.000 -1.108 0.000) 1.108 3.531 ( 0.000 -7.136 0.000) 7.136 4.691 ( -0.000 4.528 -0.000) 4.528 4.956 ( 0.000 -16.243 0.000) 16.243 5.183 ( 0.000 -4.782 0.000) 4.782 5.677 ( 0.000 -8.243 0.000) 8.243 6.003 ( -0.000 13.953 -0.000) 13.953 6.548 ( -0.000 0.783 -0.000) 0.783 7.560 ( 0.000 -15.518 0.000) 15.518 7.715 ( 0.000 -12.685 0.000) 12.685 7.884 ( 0.000 -12.732 0.000) 12.732 7.909 ( 0.000 -19.683 0.000) 19.683 8.043 ( 0.000 -15.463 0.000) 15.463 8.175 ( -0.000 2.082 -0.000) 2.082 9.609 ( -0.000 18.715 -0.000) 18.715 9.919 ( 0.000 -22.606 0.000) 22.606 10.387 ( 0.000 -2.564 0.000) 2.564 10.420 ( -0.000 3.626 -0.000) 3.626 10.772 ( -0.000 14.843 -0.000) 14.843 11.880 ( -0.000 6.386 -0.000) 6.386 13.308 ( 0.000 -10.182 0.000) 10.182 13.745 ( -0.000 10.038 -0.000) 10.038 13.798 ( 0.000 -2.937 0.000) 2.937 14.826 ( 0.000 -23.330 0.000) 23.330 15.193 ( -0.000 0.817 -0.000) 0.817 15.234 ( -0.000 0.840 -0.000) 0.840 15.247 ( -0.000 8.715 -0.000) 8.715 16.615 ( 0.000 -1.417 0.000) 1.417 16.737 ( -0.000 20.347 -0.000) 20.347 ======================= Grid point 238 (74/84) ======================= q-point: (-0.69 -0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 3.749 -11.711 0.000) 12.296 2.153 ( 2.727 -9.216 0.000) 9.611 2.167 ( 6.236 -13.097 0.000) 14.506 2.380 ( 3.004 -7.771 0.000) 8.331 2.751 ( 0.440 -5.781 0.000) 5.798 2.875 ( 5.130 -2.496 0.000) 5.705 2.935 ( -0.484 6.174 -0.000) 6.193 3.205 ( -0.181 -5.086 0.000) 5.089 3.322 ( -0.953 -10.692 0.000) 10.735 4.647 ( -0.730 -12.405 0.000) 12.427 4.839 ( 0.424 11.220 -0.000) 11.228 5.203 ( 12.245 -6.813 0.000) 14.012 5.392 ( -6.429 -11.507 0.000) 13.181 6.367 ( -16.526 -2.733 -0.000) 16.750 6.369 ( 3.748 5.723 -0.000) 6.841 6.853 ( -28.927 -12.564 -0.000) 31.538 6.978 ( -5.183 -9.563 0.000) 10.877 7.588 ( -11.485 -15.706 0.000) 19.457 7.839 ( 22.972 -23.568 0.000) 32.911 8.038 ( 22.528 -7.601 0.000) 23.775 8.506 ( 24.341 -11.994 0.000) 27.136 9.357 ( -7.257 -22.935 0.000) 24.055 10.119 ( 12.688 13.602 -0.000) 18.602 10.236 ( -0.079 -10.307 0.000) 10.307 10.681 ( 14.858 5.296 0.000) 15.774 10.983 ( -2.703 8.595 -0.000) 9.010 12.041 ( -1.637 10.980 -0.000) 11.102 13.053 ( -5.933 -6.401 0.000) 8.728 13.657 ( -5.532 -3.792 -0.000) 6.707 13.815 ( -1.845 -8.805 0.000) 8.996 14.406 ( -12.646 4.072 -0.000) 13.286 14.952 ( -22.052 1.527 -0.000) 22.104 15.132 ( -12.115 -0.592 -0.000) 12.130 15.395 ( -4.610 10.727 -0.000) 11.676 16.799 ( 16.237 -0.815 0.000) 16.257 17.174 ( 7.305 14.616 -0.000) 16.339 ======================= Grid point 240 (75/84) ======================= q-point: (-0.69 -0.31 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 13.450 -15.790 0.000) 20.742 2.086 ( 6.160 -8.893 0.000) 10.819 2.092 ( 8.798 -7.542 0.000) 11.588 2.235 ( 6.185 -14.721 0.000) 15.968 2.659 ( 0.943 -3.777 0.000) 3.893 2.946 ( 5.221 -2.455 0.000) 5.770 2.966 ( -0.469 -1.288 0.000) 1.370 3.148 ( 0.886 -0.851 0.000) 1.228 3.159 ( 4.619 -8.675 0.000) 9.828 4.480 ( 2.034 -5.897 0.000) 6.239 5.064 ( -1.975 -9.520 0.000) 9.722 5.169 ( 3.746 15.735 -0.000) 16.175 5.326 ( 8.622 -1.634 0.000) 8.775 5.826 ( -27.777 -3.338 -0.000) 27.977 6.193 ( -12.278 1.713 -0.000) 12.397 6.366 ( 6.277 -14.476 0.000) 15.779 7.091 ( -13.454 -4.901 -0.000) 14.319 7.169 ( 28.002 -15.303 0.000) 31.911 7.951 ( 23.776 -10.201 0.000) 25.872 8.321 ( 23.405 -14.157 0.000) 27.353 8.658 ( 15.497 -10.401 0.000) 18.663 8.751 ( -6.068 -21.621 0.000) 22.457 10.003 ( 6.878 -16.795 0.000) 18.149 10.564 ( 9.594 6.398 0.000) 11.531 10.995 ( -5.002 1.398 -0.000) 5.194 11.105 ( 14.581 2.271 0.000) 14.757 12.197 ( -6.419 11.375 -0.000) 13.062 12.875 ( -1.861 -3.849 0.000) 4.275 13.455 ( -1.911 -12.955 0.000) 13.095 13.515 ( -4.987 1.320 -0.000) 5.158 14.448 ( -12.935 18.055 -0.000) 22.210 14.582 ( -20.499 7.867 -0.000) 21.957 14.850 ( -17.127 5.812 -0.000) 18.087 15.481 ( -9.219 11.606 -0.000) 14.823 17.056 ( 12.816 -4.884 0.000) 13.715 17.505 ( 3.816 5.789 -0.000) 6.933 ======================= Grid point 270 (76/84) ======================= q-point: (-0.65 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( 0.000 -19.031 0.000) 19.031 2.101 ( 0.000 -7.273 0.000) 7.273 2.128 ( 0.000 -10.037 0.000) 10.037 2.349 ( 0.000 -8.081 0.000) 8.081 2.755 ( 0.000 -3.193 0.000) 3.193 2.813 ( 0.000 -3.806 0.000) 3.806 2.941 ( -0.000 7.497 -0.000) 7.497 3.207 ( 0.000 -6.128 0.000) 6.128 3.333 ( 0.000 -12.923 0.000) 12.923 4.659 ( 0.000 -12.922 0.000) 12.922 4.836 ( -0.000 10.733 -0.000) 10.733 5.069 ( 0.000 -6.501 0.000) 6.501 5.474 ( 0.000 -12.110 0.000) 12.110 6.265 ( -0.000 12.317 -0.000) 12.317 6.527 ( 0.000 -4.997 0.000) 4.997 7.160 ( 0.000 -24.546 0.000) 24.546 7.451 ( 0.000 -13.735 0.000) 13.735 7.478 ( 0.000 -22.995 0.000) 22.995 7.528 ( 0.000 -18.492 0.000) 18.492 7.826 ( 0.000 -9.301 0.000) 9.301 8.182 ( 0.000 -1.229 0.000) 1.229 9.447 ( 0.000 -25.125 0.000) 25.125 9.971 ( -0.000 17.592 -0.000) 17.592 10.255 ( 0.000 -11.846 0.000) 11.846 10.507 ( -0.000 4.906 -0.000) 4.906 11.010 ( -0.000 8.689 -0.000) 8.689 12.056 ( -0.000 11.512 -0.000) 11.512 13.112 ( 0.000 -8.995 0.000) 8.995 13.712 ( 0.000 -5.134 0.000) 5.134 13.833 ( 0.000 -7.471 0.000) 7.471 14.541 ( 0.000 -0.121 0.000) 0.121 15.213 ( -0.000 1.169 -0.000) 1.169 15.255 ( -0.000 1.186 -0.000) 1.186 15.431 ( -0.000 9.600 -0.000) 9.600 16.610 ( -0.000 1.277 -0.000) 1.277 17.095 ( -0.000 15.799 -0.000) 15.799 ======================= Grid point 272 (77/84) ======================= q-point: (-0.65 -0.35 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 8.452 -18.459 0.000) 20.302 1.952 ( 4.731 -10.986 0.000) 11.961 1.985 ( 3.815 -8.463 0.000) 9.283 2.139 ( 3.788 -15.918 0.000) 16.363 2.671 ( -2.155 -2.643 0.000) 3.410 2.841 ( 5.307 -1.313 0.000) 5.467 2.961 ( 0.721 -9.153 0.000) 9.181 3.072 ( 3.734 -14.291 0.000) 14.770 3.145 ( -0.429 4.046 -0.000) 4.069 4.478 ( -1.004 -3.867 0.000) 3.995 5.048 ( 9.144 -3.551 0.000) 9.809 5.146 ( -5.581 -12.711 0.000) 13.882 5.164 ( 4.052 16.775 -0.000) 17.257 6.202 ( -5.652 -17.136 0.000) 18.044 6.436 ( -10.405 0.992 -0.000) 10.452 6.572 ( -28.731 -11.450 -0.000) 30.929 6.690 ( 16.717 -21.039 0.000) 26.872 7.364 ( -12.270 -6.327 -0.000) 13.805 7.484 ( 22.424 -10.555 0.000) 24.784 7.823 ( 24.933 -13.906 0.000) 28.549 8.349 ( 15.924 -4.418 0.000) 16.526 8.877 ( -5.496 -25.366 0.000) 25.955 9.916 ( 2.108 -21.850 0.000) 21.951 10.376 ( 8.236 11.836 -0.000) 14.419 10.782 ( 15.673 4.657 0.000) 16.350 11.070 ( -2.583 0.109 -0.000) 2.586 12.293 ( -3.214 14.154 -0.000) 14.514 12.890 ( -0.294 -14.099 0.000) 14.102 13.507 ( -2.429 -14.594 0.000) 14.795 13.594 ( -2.862 -1.992 -0.000) 3.487 14.671 ( -9.029 17.588 -0.000) 19.771 14.991 ( -19.663 2.430 -0.000) 19.813 15.153 ( -12.089 2.663 -0.000) 12.379 15.606 ( -2.298 9.596 -0.000) 9.867 16.816 ( 10.232 3.805 0.000) 10.917 17.411 ( 4.836 9.412 -0.000) 10.582 ======================= Grid point 274 (78/84) ======================= q-point: ( 0.35 0.65 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 14.192 -14.192 0.000) 20.070 1.928 ( 13.070 -13.070 0.000) 18.484 1.930 ( 7.003 -7.003 0.000) 9.904 1.953 ( 8.542 -8.542 0.000) 12.081 2.613 ( 1.334 -1.334 0.000) 1.887 2.845 ( 9.277 -9.277 0.000) 13.119 2.890 ( 3.273 -3.273 0.000) 4.628 2.971 ( 9.959 -9.959 0.000) 14.084 3.195 ( -4.238 4.238 -0.000) 5.993 4.441 ( -1.771 1.771 -0.000) 2.505 4.927 ( 3.944 -3.944 0.000) 5.577 5.140 ( 8.271 -8.271 0.000) 11.697 5.577 ( -4.479 4.479 -0.000) 6.334 5.856 ( -14.855 14.855 -0.000) 21.008 6.043 ( 10.939 -10.939 0.000) 15.470 6.256 ( -5.299 5.299 -0.000) 7.495 6.695 ( 27.786 -27.786 0.000) 39.295 7.138 ( -7.258 7.258 -0.000) 10.265 7.790 ( 12.948 -12.948 0.000) 18.311 7.939 ( 21.432 -21.432 0.000) 30.310 8.424 ( 9.038 -9.038 0.000) 12.782 8.520 ( 7.645 -7.645 0.000) 10.812 9.660 ( 16.474 -16.474 0.000) 23.298 10.627 ( 0.332 -0.332 0.000) 0.470 10.994 ( 0.392 -0.392 0.000) 0.555 11.068 ( 6.652 -6.652 0.000) 9.408 12.413 ( -9.960 9.960 -0.000) 14.085 12.659 ( 15.697 -15.697 0.000) 22.199 13.348 ( -0.675 0.675 -0.000) 0.954 13.553 ( -2.290 2.290 -0.000) 3.239 14.760 ( -13.321 13.321 -0.000) 18.839 14.778 ( -12.174 12.174 -0.000) 17.217 15.034 ( -11.782 11.782 -0.000) 16.663 15.683 ( -7.215 7.215 -0.000) 10.203 16.980 ( 1.717 -1.717 0.000) 2.429 17.567 ( -0.653 0.653 -0.000) 0.924 ======================= Grid point 305 (79/84) ======================= q-point: (-0.62 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 0.000 -19.294 0.000) 19.294 1.908 ( 0.000 -11.836 0.000) 11.836 1.946 ( 0.000 -8.329 0.000) 8.329 2.098 ( 0.000 -16.795 0.000) 16.795 2.728 ( -0.000 0.010 -0.000) 0.010 2.754 ( 0.000 -3.056 0.000) 3.056 2.952 ( 0.000 -12.933 0.000) 12.933 3.032 ( 0.000 -16.864 0.000) 16.864 3.152 ( -0.000 6.478 -0.000) 6.478 4.492 ( 0.000 -3.109 0.000) 3.109 4.939 ( 0.000 -6.527 0.000) 6.527 5.132 ( -0.000 19.400 -0.000) 19.400 5.219 ( 0.000 -13.243 0.000) 13.243 6.247 ( 0.000 -23.884 0.000) 23.884 6.421 ( 0.000 -5.120 0.000) 5.120 6.686 ( 0.000 -14.063 0.000) 14.063 7.166 ( 0.000 -6.847 0.000) 6.847 7.189 ( 0.000 -12.511 0.000) 12.511 7.196 ( 0.000 -15.028 0.000) 15.028 7.645 ( 0.000 -8.736 0.000) 8.736 8.137 ( 0.000 -3.118 0.000) 3.118 8.935 ( 0.000 -26.877 0.000) 26.877 9.902 ( 0.000 -23.986 0.000) 23.986 10.287 ( -0.000 14.307 -0.000) 14.307 10.604 ( -0.000 4.848 -0.000) 4.848 11.096 ( 0.000 -0.203 0.000) 0.203 12.324 ( -0.000 15.240 -0.000) 15.240 12.893 ( 0.000 -17.527 0.000) 17.527 13.532 ( 0.000 -14.798 0.000) 14.798 13.623 ( 0.000 -3.183 0.000) 3.183 14.767 ( -0.000 17.329 -0.000) 17.329 15.237 ( -0.000 1.261 -0.000) 1.261 15.279 ( -0.000 1.271 -0.000) 1.271 15.591 ( -0.000 5.181 -0.000) 5.181 16.707 ( -0.000 10.422 -0.000) 10.422 17.356 ( -0.000 10.793 -0.000) 10.793 ======================= Grid point 307 (80/84) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 7.742 -10.965 0.000) 13.423 1.714 ( 6.582 -14.340 0.000) 15.778 1.815 ( 6.572 -14.607 0.000) 16.018 1.820 ( 3.927 -7.993 0.000) 8.905 2.590 ( 1.385 -8.537 0.000) 8.649 2.666 ( 7.559 -18.194 0.000) 19.702 2.793 ( 5.935 -5.464 0.000) 8.067 2.835 ( 2.955 -4.654 0.000) 5.513 3.275 ( -3.361 7.239 -0.000) 7.981 4.510 ( -3.660 6.673 -0.000) 7.611 4.921 ( -3.004 -9.603 0.000) 10.062 4.941 ( 10.405 -5.256 0.000) 11.657 5.490 ( 5.199 -3.202 0.000) 6.106 5.876 ( 2.134 5.674 -0.000) 6.062 6.197 ( 19.994 -25.721 0.000) 32.578 6.439 ( -13.399 0.019 -0.000) 13.399 6.454 ( -32.353 -2.530 -0.000) 32.452 7.321 ( -9.138 1.340 -0.000) 9.235 7.380 ( 26.066 -3.195 0.000) 26.261 7.531 ( 18.495 -14.913 0.000) 23.759 8.293 ( 15.016 -2.241 0.000) 15.182 8.374 ( -0.957 -24.996 0.000) 25.014 9.412 ( 8.062 -28.042 0.000) 29.178 10.573 ( 3.827 7.921 -0.000) 8.797 10.853 ( 13.201 2.219 0.000) 13.386 10.999 ( -0.716 -6.526 0.000) 6.565 12.391 ( 9.660 -34.628 0.000) 35.950 12.569 ( -5.606 13.128 -0.000) 14.275 13.389 ( -2.183 0.660 -0.000) 2.281 13.595 ( -1.711 2.195 -0.000) 2.783 14.986 ( -9.507 12.879 -0.000) 16.008 15.051 ( -14.834 3.877 -0.000) 15.332 15.237 ( -7.219 5.661 -0.000) 9.174 15.703 ( 5.299 -1.071 0.000) 5.406 17.015 ( -4.582 17.458 -0.000) 18.049 17.549 ( 1.697 4.931 -0.000) 5.215 ======================= Grid point 341 (81/84) ======================= q-point: (-0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 0.000 -8.631 0.000) 8.631 1.672 ( 0.000 -12.410 0.000) 12.410 1.723 ( 0.000 -20.253 0.000) 20.253 1.781 ( 0.000 -8.095 0.000) 8.095 2.569 ( 0.000 -17.368 0.000) 17.368 2.587 ( 0.000 -22.095 0.000) 22.095 2.738 ( -0.000 0.717 -0.000) 0.717 2.805 ( 0.000 -3.671 0.000) 3.671 3.311 ( -0.000 8.287 -0.000) 8.287 4.547 ( -0.000 8.100 -0.000) 8.100 4.822 ( 0.000 -5.113 0.000) 5.113 4.974 ( 0.000 -11.111 0.000) 11.111 5.441 ( 0.000 -7.482 0.000) 7.482 5.861 ( -0.000 7.241 -0.000) 7.241 5.980 ( 0.000 -25.364 0.000) 25.364 6.736 ( -0.000 6.418 -0.000) 6.418 6.943 ( 0.000 -10.556 0.000) 10.556 6.971 ( 0.000 -9.443 0.000) 9.443 7.125 ( 0.000 -0.347 0.000) 0.347 7.522 ( 0.000 -2.049 0.000) 2.049 8.071 ( 0.000 -3.281 0.000) 3.281 8.390 ( 0.000 -28.350 0.000) 28.350 9.337 ( 0.000 -32.447 0.000) 32.447 10.528 ( -0.000 9.997 -0.000) 9.997 10.690 ( -0.000 3.751 -0.000) 3.751 11.008 ( 0.000 -8.039 0.000) 8.039 12.298 ( 0.000 -41.774 0.000) 41.774 12.625 ( -0.000 14.377 -0.000) 14.377 13.412 ( -0.000 0.787 -0.000) 0.787 13.613 ( -0.000 2.608 -0.000) 2.608 15.093 ( -0.000 14.056 -0.000) 14.056 15.260 ( -0.000 1.062 -0.000) 1.062 15.303 ( -0.000 1.064 -0.000) 1.064 15.583 ( 0.000 -6.033 0.000) 6.033 17.079 ( -0.000 27.341 -0.000) 27.341 17.528 ( -0.000 7.032 -0.000) 7.032 ======================= Grid point 343 (82/84) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( -0.276 0.276 -0.000) 0.391 1.430 ( 11.100 -11.100 0.000) 15.698 1.572 ( 11.812 -11.812 0.000) 16.704 1.689 ( 4.785 -4.785 0.000) 6.767 2.314 ( 15.781 -15.781 0.000) 22.317 2.365 ( 9.912 -9.912 0.000) 14.018 2.746 ( 0.068 -0.068 0.000) 0.096 2.790 ( 1.749 -1.749 0.000) 2.474 3.402 ( -5.192 5.192 -0.000) 7.343 4.678 ( -7.171 7.171 -0.000) 10.142 4.792 ( 2.642 -2.642 0.000) 3.736 4.838 ( 5.960 -5.960 0.000) 8.429 5.133 ( 16.819 -16.819 0.000) 23.785 5.780 ( 14.318 -14.318 0.000) 20.249 6.370 ( -18.046 18.046 -0.000) 25.521 6.474 ( -14.423 14.423 -0.000) 20.397 6.497 ( -7.590 7.590 -0.000) 10.733 7.219 ( 16.282 -16.282 0.000) 23.026 7.260 ( 11.588 -11.588 0.000) 16.388 7.418 ( -8.607 8.607 -0.000) 12.172 7.970 ( 13.247 -13.247 0.000) 18.734 8.216 ( 7.584 -7.584 0.000) 10.725 8.888 ( 22.254 -22.254 0.000) 31.472 10.676 ( -2.099 2.099 -0.000) 2.969 10.845 ( 4.001 -4.001 0.000) 5.659 10.866 ( 5.181 -5.181 0.000) 7.327 11.682 ( 31.845 -31.845 0.000) 45.035 12.776 ( -7.328 7.328 -0.000) 10.364 13.438 ( -2.894 2.894 -0.000) 4.093 13.669 ( -4.464 4.464 -0.000) 6.314 15.152 ( -6.584 6.584 -0.000) 9.312 15.176 ( -7.454 7.454 -0.000) 10.541 15.331 ( -2.314 2.314 -0.000) 3.273 15.576 ( 10.263 -10.263 0.000) 14.514 17.441 ( -21.841 21.841 -0.000) 30.887 17.618 ( -2.295 2.295 -0.000) 3.246 ======================= Grid point 378 (83/84) ======================= q-point: (-0.54 -0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 0.000 -15.747 0.000) 15.747 1.392 ( -0.000 8.432 -0.000) 8.432 1.393 ( 0.000 -15.956 0.000) 15.956 1.644 ( 0.000 -5.327 0.000) 5.327 2.136 ( 0.000 -22.437 0.000) 22.437 2.270 ( 0.000 -9.561 0.000) 9.561 2.750 ( -0.000 0.482 -0.000) 0.482 2.769 ( 0.000 -1.142 0.000) 1.142 3.458 ( -0.000 6.184 -0.000) 6.184 4.719 ( -0.000 5.373 -0.000) 5.373 4.743 ( 0.000 -2.774 0.000) 2.774 4.800 ( 0.000 -6.270 0.000) 6.270 4.982 ( 0.000 -23.886 0.000) 23.886 5.655 ( 0.000 -3.737 0.000) 3.737 6.427 ( -0.000 33.310 -0.000) 33.310 6.785 ( 0.000 -5.460 0.000) 5.460 6.799 ( 0.000 -1.321 0.000) 1.321 6.827 ( 0.000 -5.061 0.000) 5.061 7.109 ( -0.000 0.691 -0.000) 0.691 7.614 ( -0.000 11.366 -0.000) 11.366 7.859 ( 0.000 -23.249 0.000) 23.249 8.017 ( 0.000 -2.032 0.000) 2.032 8.664 ( 0.000 -35.070 0.000) 35.070 10.677 ( -0.000 5.127 -0.000) 5.127 10.748 ( -0.000 2.019 -0.000) 2.019 10.826 ( 0.000 -8.833 0.000) 8.833 11.359 ( 0.000 -48.663 0.000) 48.663 12.849 ( -0.000 7.632 -0.000) 7.632 13.470 ( -0.000 3.568 -0.000) 3.568 13.723 ( -0.000 7.464 -0.000) 7.464 15.277 ( -0.000 0.606 -0.000) 0.606 15.283 ( -0.000 5.193 -0.000) 5.193 15.319 ( -0.000 0.605 -0.000) 0.605 15.404 ( 0.000 -10.115 0.000) 10.115 17.641 ( -0.000 4.459 -0.000) 4.459 17.691 ( -0.000 30.304 -0.000) 30.304 ======================= Grid point 416 (84/84) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 0.000 -0.000 0.000) 0.000 1.182 ( 0.000 -0.000 0.000) 0.000 1.589 ( 0.000 -0.000 0.000) 0.000 1.589 ( 0.000 -0.000 0.000) 0.000 1.810 ( 0.000 -0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.755 ( 0.000 0.000 0.000) 0.000 2.755 ( 0.000 -0.000 0.000) 0.000 3.526 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 -0.000 0.000) 0.000 4.716 ( 0.000 -0.000 0.000) 0.000 4.737 ( 0.000 -0.000 0.000) 0.000 4.737 ( 0.000 -0.000 0.000) 0.000 5.720 ( 0.000 -0.000 0.000) 0.000 6.731 ( 0.000 -0.000 0.000) 0.000 6.731 ( 0.000 -0.000 0.000) 0.000 6.776 ( 0.000 0.000 0.000) 0.000 6.776 ( 0.000 -0.000 0.000) 0.000 7.203 ( 0.000 -0.000 0.000) 0.000 7.610 ( 0.000 0.000 0.000) 0.000 7.996 ( 0.000 -0.000 0.000) 0.000 7.996 ( 0.000 -0.000 0.000) 0.000 8.007 ( 0.000 0.000 0.000) 0.000 10.728 ( 0.000 -0.000 0.000) 0.000 10.728 ( 0.000 0.000 0.000) 0.000 10.768 ( 0.000 -0.000 0.000) 0.000 10.768 ( 0.000 0.000 0.000) 0.000 12.922 ( 0.000 -0.000 0.000) 0.000 13.511 ( 0.000 0.000 0.000) 0.000 13.818 ( 0.000 -0.000 0.000) 0.000 15.283 ( 0.000 -0.000 0.000) 0.000 15.283 ( 0.000 0.000 0.000) 0.000 15.326 ( 0.000 -0.000 0.000) 0.000 15.326 ( 0.000 0.000 0.000) 0.000 17.689 ( 0.000 0.000 0.000) 0.000 18.038 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/24336 10.0 1125.522 1125.522 316.389 -0.000 -0.000 -0.000 3/24336 20.0 275.255 275.255 82.215 -0.000 -0.000 -0.000 3/24336 30.0 112.085 112.085 33.259 -0.000 -0.000 -0.000 3/24336 40.0 55.440 55.440 18.215 -0.000 -0.000 -0.000 3/24336 50.0 32.787 32.787 11.672 -0.000 -0.000 -0.000 3/24336 60.0 22.143 22.143 8.284 -0.000 -0.000 -0.000 3/24336 70.0 16.424 16.424 6.304 -0.000 -0.000 -0.000 3/24336 80.0 13.011 13.011 5.040 -0.000 -0.000 -0.000 3/24336 90.0 10.802 10.802 4.176 -0.000 -0.000 -0.000 3/24336 100.0 9.278 9.278 3.554 -0.000 -0.000 -0.000 3/24336 110.0 8.169 8.169 3.090 -0.000 -0.000 -0.000 3/24336 120.0 7.329 7.329 2.731 -0.000 -0.000 -0.000 3/24336 130.0 6.670 6.670 2.446 -0.000 -0.000 -0.000 3/24336 140.0 6.137 6.137 2.216 -0.000 -0.000 -0.000 3/24336 150.0 5.695 5.695 2.026 -0.000 -0.000 -0.000 3/24336 160.0 5.323 5.323 1.866 -0.000 -0.000 -0.000 3/24336 170.0 5.004 5.004 1.731 -0.000 -0.000 -0.000 3/24336 180.0 4.725 4.725 1.615 -0.000 -0.000 -0.000 3/24336 190.0 4.480 4.480 1.514 -0.000 -0.000 -0.000 3/24336 200.0 4.262 4.262 1.426 -0.000 -0.000 -0.000 3/24336 210.0 4.066 4.066 1.348 -0.000 -0.000 -0.000 3/24336 220.0 3.889 3.889 1.278 -0.000 -0.000 -0.000 3/24336 230.0 3.728 3.728 1.216 -0.000 -0.000 -0.000 3/24336 240.0 3.580 3.580 1.160 -0.000 -0.000 -0.000 3/24336 250.0 3.445 3.445 1.109 -0.000 -0.000 -0.000 3/24336 260.0 3.320 3.320 1.062 -0.000 -0.000 -0.000 3/24336 270.0 3.203 3.203 1.019 -0.000 -0.000 -0.000 3/24336 280.0 3.096 3.096 0.980 -0.000 -0.000 -0.000 3/24336 290.0 2.995 2.995 0.944 -0.000 -0.000 -0.000 3/24336 300.0 2.901 2.901 0.911 -0.000 -0.000 -0.000 3/24336 310.0 2.812 2.812 0.879 -0.000 -0.000 -0.000 3/24336 320.0 2.729 2.729 0.851 -0.000 -0.000 -0.000 3/24336 330.0 2.651 2.651 0.823 -0.000 -0.000 -0.000 3/24336 340.0 2.577 2.577 0.798 -0.000 -0.000 -0.000 3/24336 350.0 2.508 2.508 0.774 -0.000 -0.000 -0.000 3/24336 360.0 2.442 2.442 0.752 -0.000 -0.000 -0.000 3/24336 370.0 2.379 2.379 0.731 -0.000 -0.000 -0.000 3/24336 380.0 2.320 2.320 0.711 -0.000 -0.000 -0.000 3/24336 390.0 2.263 2.263 0.692 -0.000 -0.000 -0.000 3/24336 400.0 2.209 2.209 0.674 -0.000 -0.000 -0.000 3/24336 410.0 2.158 2.158 0.658 -0.000 -0.000 -0.000 3/24336 420.0 2.109 2.109 0.642 -0.000 -0.000 -0.000 3/24336 430.0 2.062 2.062 0.626 -0.000 -0.000 -0.000 3/24336 440.0 2.017 2.017 0.612 -0.000 -0.000 -0.000 3/24336 450.0 1.974 1.974 0.598 -0.000 -0.000 -0.000 3/24336 460.0 1.933 1.933 0.585 -0.000 -0.000 -0.000 3/24336 470.0 1.893 1.893 0.572 -0.000 -0.000 -0.000 3/24336 480.0 1.856 1.856 0.560 -0.000 -0.000 -0.000 3/24336 490.0 1.819 1.819 0.548 -0.000 -0.000 -0.000 3/24336 500.0 1.784 1.784 0.537 -0.000 -0.000 -0.000 3/24336 510.0 1.750 1.750 0.526 -0.000 -0.000 -0.000 3/24336 520.0 1.718 1.718 0.516 -0.000 -0.000 -0.000 3/24336 530.0 1.687 1.687 0.506 -0.000 -0.000 -0.000 3/24336 540.0 1.657 1.657 0.497 -0.000 -0.000 -0.000 3/24336 550.0 1.627 1.627 0.488 -0.000 -0.000 -0.000 3/24336 560.0 1.599 1.599 0.479 -0.000 -0.000 -0.000 3/24336 570.0 1.572 1.572 0.470 -0.000 -0.000 -0.000 3/24336 580.0 1.546 1.546 0.462 -0.000 -0.000 -0.000 3/24336 590.0 1.521 1.521 0.454 -0.000 -0.000 -0.000 3/24336 600.0 1.496 1.496 0.447 -0.000 -0.000 -0.000 3/24336 610.0 1.472 1.472 0.439 -0.000 -0.000 -0.000 3/24336 620.0 1.449 1.449 0.432 -0.000 -0.000 -0.000 3/24336 630.0 1.427 1.427 0.425 -0.000 -0.000 -0.000 3/24336 640.0 1.405 1.405 0.419 -0.000 -0.000 -0.000 3/24336 650.0 1.384 1.384 0.412 -0.000 -0.000 -0.000 3/24336 660.0 1.364 1.364 0.406 -0.000 -0.000 -0.000 3/24336 670.0 1.344 1.344 0.400 -0.000 -0.000 -0.000 3/24336 680.0 1.325 1.325 0.394 -0.000 -0.000 -0.000 3/24336 690.0 1.306 1.306 0.388 -0.000 -0.000 -0.000 3/24336 700.0 1.288 1.288 0.382 -0.000 -0.000 -0.000 3/24336 710.0 1.270 1.270 0.377 -0.000 -0.000 -0.000 3/24336 720.0 1.253 1.253 0.372 -0.000 -0.000 -0.000 3/24336 730.0 1.236 1.236 0.367 -0.000 -0.000 -0.000 3/24336 740.0 1.220 1.220 0.362 -0.000 -0.000 -0.000 3/24336 750.0 1.204 1.204 0.357 -0.000 -0.000 -0.000 3/24336 760.0 1.188 1.188 0.352 -0.000 -0.000 -0.000 3/24336 770.0 1.173 1.173 0.348 -0.000 -0.000 -0.000 3/24336 780.0 1.158 1.158 0.343 -0.000 -0.000 -0.000 3/24336 790.0 1.144 1.144 0.339 -0.000 -0.000 -0.000 3/24336 800.0 1.130 1.130 0.335 -0.000 -0.000 -0.000 3/24336 810.0 1.116 1.116 0.330 -0.000 -0.000 -0.000 3/24336 820.0 1.103 1.103 0.326 -0.000 -0.000 -0.000 3/24336 830.0 1.090 1.090 0.322 -0.000 -0.000 -0.000 3/24336 840.0 1.077 1.077 0.319 -0.000 -0.000 -0.000 3/24336 850.0 1.065 1.065 0.315 -0.000 -0.000 -0.000 3/24336 860.0 1.053 1.053 0.311 -0.000 -0.000 -0.000 3/24336 870.0 1.041 1.041 0.308 -0.000 -0.000 -0.000 3/24336 880.0 1.029 1.029 0.304 -0.000 -0.000 -0.000 3/24336 890.0 1.018 1.018 0.301 -0.000 -0.000 -0.000 3/24336 900.0 1.007 1.007 0.297 -0.000 -0.000 -0.000 3/24336 910.0 0.996 0.996 0.294 -0.000 -0.000 -0.000 3/24336 920.0 0.985 0.985 0.291 -0.000 -0.000 -0.000 3/24336 930.0 0.975 0.975 0.288 -0.000 -0.000 -0.000 3/24336 940.0 0.965 0.965 0.285 -0.000 -0.000 -0.000 3/24336 950.0 0.955 0.955 0.282 -0.000 -0.000 -0.000 3/24336 960.0 0.945 0.945 0.279 -0.000 -0.000 -0.000 3/24336 970.0 0.935 0.935 0.276 -0.000 -0.000 -0.000 3/24336 980.0 0.926 0.926 0.273 -0.000 -0.000 -0.000 3/24336 990.0 0.917 0.917 0.270 -0.000 -0.000 -0.000 3/24336 1000.0 0.908 0.908 0.268 -0.000 -0.000 -0.000 3/24336 Thermal conductivity related properties were written into "kappa-m11352.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:26:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|