----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:43:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.174844929999999 -7.204506329999999 0.000000000000000 b 3.174844929999999 7.204506329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.967083149999998 Atomic positions (fractional): *1 K 0.58118882984098 0.41881117015902 0.75000000000000 39.098 2 K 0.41881117015902 0.58118882984098 0.25000000000000 39.098 *3 K 0.20525799845433 0.79474200154567 0.75000000000000 39.098 4 K 0.79474200154567 0.20525799845433 0.25000000000000 39.098 *5 As 0.91942699012213 0.69843801314289 0.25000000000000 74.922 6 As 0.08057300987787 0.30156198685711 0.75000000000000 74.922 7 As 0.69843801314289 0.91942699012213 0.75000000000000 74.922 8 As 0.30156198685711 0.08057300987787 0.25000000000000 74.922 *9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 10 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.349689859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.409012659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 5.967083149999999 Atomic positions (fractional): *1 K 0.00000000000000 0.41881117015902 0.75000000000000 39.098 > 1 2 K 0.50000000000000 0.08118882984098 0.25000000000000 39.098 > 2 *3 K 0.50000000000000 0.29474200154567 0.75000000000000 39.098 > 3 4 K 0.00000000000000 0.20525799845433 0.25000000000000 39.098 > 4 5 K 0.50000000000000 0.91881117015902 0.75000000000000 39.098 > 1 6 K 0.00000000000000 0.58118882984098 0.25000000000000 39.098 > 2 7 K 0.00000000000000 0.79474200154567 0.75000000000000 39.098 > 3 8 K 0.50000000000000 0.70525799845433 0.25000000000000 39.098 > 4 *9 As 0.30893250163251 0.38950551151038 0.25000000000000 74.922 > 5 10 As 0.19106749836749 0.11049448848962 0.75000000000000 74.922 > 6 11 As 0.80893250163251 0.11049448848962 0.75000000000000 74.922 > 7 12 As 0.69106749836749 0.38950551151038 0.25000000000000 74.922 > 8 13 As 0.80893250163251 0.88950551151038 0.25000000000000 74.922 > 5 14 As 0.69106749836749 0.61049448848962 0.75000000000000 74.922 > 6 15 As 0.30893250163251 0.61049448848962 0.75000000000000 74.922 > 7 16 As 0.19106749836749 0.88950551151038 0.25000000000000 74.922 > 8 *17 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 9 18 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 10 19 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 9 20 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.699379719999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.409012659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.901249449999995 Atomic positions (fractional): *1 K 0.00000000000000 0.41881117015902 0.25000000000000 39.098 > 1 2 K 0.50000000000000 0.41881117015902 0.25000000000000 39.098 > 1 3 K 0.00000000000000 0.41881117015902 0.58333333333333 39.098 > 1 4 K 0.50000000000000 0.41881117015902 0.58333333333333 39.098 > 1 5 K 0.00000000000000 0.41881117015902 0.91666666666667 39.098 > 1 6 K 0.50000000000000 0.41881117015902 0.91666666666667 39.098 > 1 7 K 0.25000000000000 0.08118882984098 0.08333333333333 39.098 > 2 8 K 0.75000000000000 0.08118882984098 0.08333333333333 39.098 > 2 9 K 0.25000000000000 0.08118882984098 0.41666666666667 39.098 > 2 10 K 0.75000000000000 0.08118882984098 0.41666666666667 39.098 > 2 11 K 0.25000000000000 0.08118882984098 0.75000000000000 39.098 > 2 12 K 0.75000000000000 0.08118882984098 0.75000000000000 39.098 > 2 *13 K 0.25000000000000 0.29474200154567 0.25000000000000 39.098 > 3 14 K 0.75000000000000 0.29474200154567 0.25000000000000 39.098 > 3 15 K 0.25000000000000 0.29474200154567 0.58333333333333 39.098 > 3 16 K 0.75000000000000 0.29474200154567 0.58333333333333 39.098 > 3 17 K 0.25000000000000 0.29474200154567 0.91666666666667 39.098 > 3 18 K 0.75000000000000 0.29474200154567 0.91666666666667 39.098 > 3 19 K 0.00000000000000 0.20525799845433 0.08333333333333 39.098 > 4 20 K 0.50000000000000 0.20525799845433 0.08333333333333 39.098 > 4 21 K 0.00000000000000 0.20525799845433 0.41666666666667 39.098 > 4 22 K 0.50000000000000 0.20525799845433 0.41666666666667 39.098 > 4 23 K 0.00000000000000 0.20525799845433 0.75000000000000 39.098 > 4 24 K 0.50000000000000 0.20525799845433 0.75000000000000 39.098 > 4 25 K 0.25000000000000 0.91881117015902 0.25000000000000 39.098 > 1 26 K 0.75000000000000 0.91881117015902 0.25000000000000 39.098 > 1 27 K 0.25000000000000 0.91881117015902 0.58333333333333 39.098 > 1 28 K 0.75000000000000 0.91881117015902 0.58333333333333 39.098 > 1 29 K 0.25000000000000 0.91881117015902 0.91666666666667 39.098 > 1 30 K 0.75000000000000 0.91881117015902 0.91666666666667 39.098 > 1 31 K 0.00000000000000 0.58118882984098 0.08333333333333 39.098 > 2 32 K 0.50000000000000 0.58118882984098 0.08333333333333 39.098 > 2 33 K 0.00000000000000 0.58118882984098 0.41666666666667 39.098 > 2 34 K 0.50000000000000 0.58118882984098 0.41666666666667 39.098 > 2 35 K 0.00000000000000 0.58118882984098 0.75000000000000 39.098 > 2 36 K 0.50000000000000 0.58118882984098 0.75000000000000 39.098 > 2 37 K 0.00000000000000 0.79474200154567 0.25000000000000 39.098 > 3 38 K 0.50000000000000 0.79474200154567 0.25000000000000 39.098 > 3 39 K 0.00000000000000 0.79474200154567 0.58333333333333 39.098 > 3 40 K 0.50000000000000 0.79474200154567 0.58333333333333 39.098 > 3 41 K 0.00000000000000 0.79474200154567 0.91666666666667 39.098 > 3 42 K 0.50000000000000 0.79474200154567 0.91666666666667 39.098 > 3 43 K 0.25000000000000 0.70525799845433 0.08333333333333 39.098 > 4 44 K 0.75000000000000 0.70525799845433 0.08333333333333 39.098 > 4 45 K 0.25000000000000 0.70525799845433 0.41666666666667 39.098 > 4 46 K 0.75000000000000 0.70525799845433 0.41666666666667 39.098 > 4 47 K 0.25000000000000 0.70525799845433 0.75000000000000 39.098 > 4 48 K 0.75000000000000 0.70525799845433 0.75000000000000 39.098 > 4 *49 As 0.15446625081626 0.38950551151038 0.08333333333333 74.922 > 5 50 As 0.65446625081626 0.38950551151038 0.08333333333333 74.922 > 5 51 As 0.15446625081626 0.38950551151038 0.41666666666667 74.922 > 5 52 As 0.65446625081626 0.38950551151038 0.41666666666667 74.922 > 5 53 As 0.15446625081626 0.38950551151038 0.75000000000000 74.922 > 5 54 As 0.65446625081626 0.38950551151038 0.75000000000000 74.922 > 5 55 As 0.09553374918374 0.11049448848962 0.25000000000000 74.922 > 6 56 As 0.59553374918374 0.11049448848962 0.25000000000000 74.922 > 6 57 As 0.09553374918374 0.11049448848962 0.58333333333333 74.922 > 6 58 As 0.59553374918374 0.11049448848962 0.58333333333333 74.922 > 6 59 As 0.09553374918374 0.11049448848962 0.91666666666667 74.922 > 6 60 As 0.59553374918374 0.11049448848962 0.91666666666667 74.922 > 6 61 As 0.40446625081626 0.11049448848962 0.25000000000000 74.922 > 7 62 As 0.90446625081626 0.11049448848962 0.25000000000000 74.922 > 7 63 As 0.40446625081626 0.11049448848962 0.58333333333333 74.922 > 7 64 As 0.90446625081626 0.11049448848962 0.58333333333333 74.922 > 7 65 As 0.40446625081626 0.11049448848962 0.91666666666667 74.922 > 7 66 As 0.90446625081626 0.11049448848962 0.91666666666667 74.922 > 7 67 As 0.34553374918374 0.38950551151038 0.08333333333333 74.922 > 8 68 As 0.84553374918374 0.38950551151038 0.08333333333333 74.922 > 8 69 As 0.34553374918374 0.38950551151038 0.41666666666667 74.922 > 8 70 As 0.84553374918374 0.38950551151038 0.41666666666667 74.922 > 8 71 As 0.34553374918374 0.38950551151038 0.75000000000000 74.922 > 8 72 As 0.84553374918374 0.38950551151038 0.75000000000000 74.922 > 8 73 As 0.40446625081626 0.88950551151038 0.08333333333333 74.922 > 5 74 As 0.90446625081626 0.88950551151038 0.08333333333333 74.922 > 5 75 As 0.40446625081626 0.88950551151038 0.41666666666667 74.922 > 5 76 As 0.90446625081626 0.88950551151038 0.41666666666667 74.922 > 5 77 As 0.40446625081626 0.88950551151038 0.75000000000000 74.922 > 5 78 As 0.90446625081626 0.88950551151038 0.75000000000000 74.922 > 5 79 As 0.34553374918374 0.61049448848962 0.25000000000000 74.922 > 6 80 As 0.84553374918374 0.61049448848962 0.25000000000000 74.922 > 6 81 As 0.34553374918374 0.61049448848962 0.58333333333333 74.922 > 6 82 As 0.84553374918374 0.61049448848962 0.58333333333333 74.922 > 6 83 As 0.34553374918374 0.61049448848962 0.91666666666667 74.922 > 6 84 As 0.84553374918374 0.61049448848962 0.91666666666667 74.922 > 6 85 As 0.15446625081626 0.61049448848962 0.25000000000000 74.922 > 7 86 As 0.65446625081626 0.61049448848962 0.25000000000000 74.922 > 7 87 As 0.15446625081626 0.61049448848962 0.58333333333333 74.922 > 7 88 As 0.65446625081626 0.61049448848962 0.58333333333333 74.922 > 7 89 As 0.15446625081626 0.61049448848962 0.91666666666667 74.922 > 7 90 As 0.65446625081626 0.61049448848962 0.91666666666667 74.922 > 7 91 As 0.09553374918374 0.88950551151038 0.08333333333333 74.922 > 8 92 As 0.59553374918374 0.88950551151038 0.08333333333333 74.922 > 8 93 As 0.09553374918374 0.88950551151038 0.41666666666667 74.922 > 8 94 As 0.59553374918374 0.88950551151038 0.41666666666667 74.922 > 8 95 As 0.09553374918374 0.88950551151038 0.75000000000000 74.922 > 8 96 As 0.59553374918374 0.88950551151038 0.75000000000000 74.922 > 8 *97 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 9 98 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 9 99 Pd 0.00000000000000 0.00000000000000 0.33333333333333 106.420 > 9 100 Pd 0.50000000000000 0.00000000000000 0.33333333333333 106.420 > 9 101 Pd 0.00000000000000 0.00000000000000 0.66666666666667 106.420 > 9 102 Pd 0.50000000000000 0.00000000000000 0.66666666666667 106.420 > 9 103 Pd 0.00000000000000 0.00000000000000 0.16666666666667 106.420 > 10 104 Pd 0.50000000000000 0.00000000000000 0.16666666666667 106.420 > 10 105 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 10 106 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 10 107 Pd 0.00000000000000 0.00000000000000 0.83333333333333 106.420 > 10 108 Pd 0.50000000000000 0.00000000000000 0.83333333333333 106.420 > 10 109 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 9 110 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 9 111 Pd 0.25000000000000 0.50000000000000 0.33333333333333 106.420 > 9 112 Pd 0.75000000000000 0.50000000000000 0.33333333333333 106.420 > 9 113 Pd 0.25000000000000 0.50000000000000 0.66666666666667 106.420 > 9 114 Pd 0.75000000000000 0.50000000000000 0.66666666666667 106.420 > 9 115 Pd 0.25000000000000 0.50000000000000 0.16666666666667 106.420 > 10 116 Pd 0.75000000000000 0.50000000000000 0.16666666666667 106.420 > 10 117 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 10 118 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 10 119 Pd 0.25000000000000 0.50000000000000 0.83333333333333 106.420 > 10 120 Pd 0.75000000000000 0.50000000000000 0.83333333333333 106.420 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5370043 0.0000000 0.0000000 0.0000000 6.9168696 0.0000000 0.0000000 0.0000000 13.5250672 -------------------------- Born effective charges -------------------------- 1 K 1.4220757 0.0000000 0.0000000 0.0000000 0.7930274 0.0000000 0.0000000 0.0000000 1.2988309 2 K 1.4220757 0.0000000 0.0000000 0.0000000 0.7930274 0.0000000 0.0000000 0.0000000 1.2988309 3 K 0.6157772 0.0000000 0.0000000 0.0000000 1.7314497 0.0000000 0.0000000 0.0000000 1.3328432 4 K 0.6157772 0.0000000 0.0000000 0.0000000 1.7314497 0.0000000 0.0000000 0.0000000 1.3328432 5 As -0.7501235 -0.7444008 0.0000000 -1.5411366 -1.0832220 0.0000000 0.0000000 0.0000000 -1.0878475 6 As -0.7501235 -0.7444008 0.0000000 -1.5411366 -1.0832220 0.0000000 0.0000000 0.0000000 -1.0878475 7 As -0.7501235 0.7444008 0.0000000 1.5411366 -1.0832220 0.0000000 0.0000000 0.0000000 -1.0878475 8 As -0.7501235 0.7444008 0.0000000 1.5411366 -1.0832220 0.0000000 0.0000000 0.0000000 -1.0878475 9 Pd -0.5376059 0.0000000 0.0000000 0.0000000 -0.3580330 -0.4496114 0.0000000 -0.2483603 -0.4559791 10 Pd -0.5376059 0.0000000 0.0000000 0.0000000 -0.3580330 0.4496114 0.0000000 0.2483603 -0.4559791 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 802 Number of blocks in projector: 802 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 150 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False |-- (94, 94), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (144, 142), data: True |-- (150, 148), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 160 - Time: 0.788 Solver_block: 160 / 160 - Time: 0.519 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.323 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 802 Number of blocks in projector: 802 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 150 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False |-- (94, 94), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (144, 142), data: True |-- (150, 148), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:43:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:43:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.174844929999999 -7.204506329999999 0.000000000000000 b 3.174844929999999 7.204506329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.967083149999998 Atomic positions (fractional): 1 K 0.58118882984098 0.41881117015902 0.75000000000000 39.098 2 K 0.41881117015902 0.58118882984098 0.25000000000000 39.098 3 K 0.20525799845433 0.79474200154567 0.75000000000000 39.098 4 K 0.79474200154567 0.20525799845433 0.25000000000000 39.098 5 As 0.91942699012213 0.69843801314289 0.25000000000000 74.922 6 As 0.08057300987787 0.30156198685711 0.75000000000000 74.922 7 As 0.69843801314289 0.91942699012213 0.75000000000000 74.922 8 As 0.30156198685711 0.08057300987787 0.25000000000000 74.922 9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 10 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.699379719999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.409012659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.901249449999995 Atomic positions (fractional): 1 K 0.00000000000000 0.41881117015902 0.25000000000000 39.098 > 1 2 K 0.50000000000000 0.41881117015902 0.25000000000000 39.098 > 1 3 K 0.00000000000000 0.41881117015902 0.58333333333333 39.098 > 1 4 K 0.50000000000000 0.41881117015902 0.58333333333333 39.098 > 1 5 K 0.00000000000000 0.41881117015902 0.91666666666667 39.098 > 1 6 K 0.50000000000000 0.41881117015902 0.91666666666667 39.098 > 1 7 K 0.25000000000000 0.08118882984098 0.08333333333333 39.098 > 7 8 K 0.75000000000000 0.08118882984098 0.08333333333333 39.098 > 7 9 K 0.25000000000000 0.08118882984098 0.41666666666667 39.098 > 7 10 K 0.75000000000000 0.08118882984098 0.41666666666667 39.098 > 7 11 K 0.25000000000000 0.08118882984098 0.75000000000000 39.098 > 7 12 K 0.75000000000000 0.08118882984098 0.75000000000000 39.098 > 7 13 K 0.25000000000000 0.29474200154567 0.25000000000000 39.098 > 13 14 K 0.75000000000000 0.29474200154567 0.25000000000000 39.098 > 13 15 K 0.25000000000000 0.29474200154567 0.58333333333333 39.098 > 13 16 K 0.75000000000000 0.29474200154567 0.58333333333333 39.098 > 13 17 K 0.25000000000000 0.29474200154567 0.91666666666667 39.098 > 13 18 K 0.75000000000000 0.29474200154567 0.91666666666667 39.098 > 13 19 K 0.00000000000000 0.20525799845433 0.08333333333333 39.098 > 19 20 K 0.50000000000000 0.20525799845433 0.08333333333333 39.098 > 19 21 K 0.00000000000000 0.20525799845433 0.41666666666667 39.098 > 19 22 K 0.50000000000000 0.20525799845433 0.41666666666667 39.098 > 19 23 K 0.00000000000000 0.20525799845433 0.75000000000000 39.098 > 19 24 K 0.50000000000000 0.20525799845433 0.75000000000000 39.098 > 19 25 K 0.25000000000000 0.91881117015902 0.25000000000000 39.098 > 1 26 K 0.75000000000000 0.91881117015902 0.25000000000000 39.098 > 1 27 K 0.25000000000000 0.91881117015902 0.58333333333333 39.098 > 1 28 K 0.75000000000000 0.91881117015902 0.58333333333333 39.098 > 1 29 K 0.25000000000000 0.91881117015902 0.91666666666667 39.098 > 1 30 K 0.75000000000000 0.91881117015902 0.91666666666667 39.098 > 1 31 K 0.00000000000000 0.58118882984098 0.08333333333333 39.098 > 7 32 K 0.50000000000000 0.58118882984098 0.08333333333333 39.098 > 7 33 K 0.00000000000000 0.58118882984098 0.41666666666667 39.098 > 7 34 K 0.50000000000000 0.58118882984098 0.41666666666667 39.098 > 7 35 K 0.00000000000000 0.58118882984098 0.75000000000000 39.098 > 7 36 K 0.50000000000000 0.58118882984098 0.75000000000000 39.098 > 7 37 K 0.00000000000000 0.79474200154567 0.25000000000000 39.098 > 13 38 K 0.50000000000000 0.79474200154567 0.25000000000000 39.098 > 13 39 K 0.00000000000000 0.79474200154567 0.58333333333333 39.098 > 13 40 K 0.50000000000000 0.79474200154567 0.58333333333333 39.098 > 13 41 K 0.00000000000000 0.79474200154567 0.91666666666667 39.098 > 13 42 K 0.50000000000000 0.79474200154567 0.91666666666667 39.098 > 13 43 K 0.25000000000000 0.70525799845433 0.08333333333333 39.098 > 19 44 K 0.75000000000000 0.70525799845433 0.08333333333333 39.098 > 19 45 K 0.25000000000000 0.70525799845433 0.41666666666667 39.098 > 19 46 K 0.75000000000000 0.70525799845433 0.41666666666667 39.098 > 19 47 K 0.25000000000000 0.70525799845433 0.75000000000000 39.098 > 19 48 K 0.75000000000000 0.70525799845433 0.75000000000000 39.098 > 19 49 As 0.15446625081626 0.38950551151038 0.08333333333333 74.922 > 49 50 As 0.65446625081626 0.38950551151038 0.08333333333333 74.922 > 49 51 As 0.15446625081626 0.38950551151038 0.41666666666667 74.922 > 49 52 As 0.65446625081626 0.38950551151038 0.41666666666667 74.922 > 49 53 As 0.15446625081626 0.38950551151038 0.75000000000000 74.922 > 49 54 As 0.65446625081626 0.38950551151038 0.75000000000000 74.922 > 49 55 As 0.09553374918374 0.11049448848962 0.25000000000000 74.922 > 55 56 As 0.59553374918374 0.11049448848962 0.25000000000000 74.922 > 55 57 As 0.09553374918374 0.11049448848962 0.58333333333333 74.922 > 55 58 As 0.59553374918374 0.11049448848962 0.58333333333333 74.922 > 55 59 As 0.09553374918374 0.11049448848962 0.91666666666667 74.922 > 55 60 As 0.59553374918374 0.11049448848962 0.91666666666667 74.922 > 55 61 As 0.40446625081626 0.11049448848962 0.25000000000000 74.922 > 61 62 As 0.90446625081626 0.11049448848962 0.25000000000000 74.922 > 61 63 As 0.40446625081626 0.11049448848962 0.58333333333333 74.922 > 61 64 As 0.90446625081626 0.11049448848962 0.58333333333333 74.922 > 61 65 As 0.40446625081626 0.11049448848962 0.91666666666667 74.922 > 61 66 As 0.90446625081626 0.11049448848962 0.91666666666667 74.922 > 61 67 As 0.34553374918374 0.38950551151038 0.08333333333333 74.922 > 67 68 As 0.84553374918374 0.38950551151038 0.08333333333333 74.922 > 67 69 As 0.34553374918374 0.38950551151038 0.41666666666667 74.922 > 67 70 As 0.84553374918374 0.38950551151038 0.41666666666667 74.922 > 67 71 As 0.34553374918374 0.38950551151038 0.75000000000000 74.922 > 67 72 As 0.84553374918374 0.38950551151038 0.75000000000000 74.922 > 67 73 As 0.40446625081626 0.88950551151038 0.08333333333333 74.922 > 49 74 As 0.90446625081626 0.88950551151038 0.08333333333333 74.922 > 49 75 As 0.40446625081626 0.88950551151038 0.41666666666667 74.922 > 49 76 As 0.90446625081626 0.88950551151038 0.41666666666667 74.922 > 49 77 As 0.40446625081626 0.88950551151038 0.75000000000000 74.922 > 49 78 As 0.90446625081626 0.88950551151038 0.75000000000000 74.922 > 49 79 As 0.34553374918374 0.61049448848962 0.25000000000000 74.922 > 55 80 As 0.84553374918374 0.61049448848962 0.25000000000000 74.922 > 55 81 As 0.34553374918374 0.61049448848962 0.58333333333333 74.922 > 55 82 As 0.84553374918374 0.61049448848962 0.58333333333333 74.922 > 55 83 As 0.34553374918374 0.61049448848962 0.91666666666667 74.922 > 55 84 As 0.84553374918374 0.61049448848962 0.91666666666667 74.922 > 55 85 As 0.15446625081626 0.61049448848962 0.25000000000000 74.922 > 61 86 As 0.65446625081626 0.61049448848962 0.25000000000000 74.922 > 61 87 As 0.15446625081626 0.61049448848962 0.58333333333333 74.922 > 61 88 As 0.65446625081626 0.61049448848962 0.58333333333333 74.922 > 61 89 As 0.15446625081626 0.61049448848962 0.91666666666667 74.922 > 61 90 As 0.65446625081626 0.61049448848962 0.91666666666667 74.922 > 61 91 As 0.09553374918374 0.88950551151038 0.08333333333333 74.922 > 67 92 As 0.59553374918374 0.88950551151038 0.08333333333333 74.922 > 67 93 As 0.09553374918374 0.88950551151038 0.41666666666667 74.922 > 67 94 As 0.59553374918374 0.88950551151038 0.41666666666667 74.922 > 67 95 As 0.09553374918374 0.88950551151038 0.75000000000000 74.922 > 67 96 As 0.59553374918374 0.88950551151038 0.75000000000000 74.922 > 67 97 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 97 98 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 97 99 Pd 0.00000000000000 0.00000000000000 0.33333333333333 106.420 > 97 100 Pd 0.50000000000000 0.00000000000000 0.33333333333333 106.420 > 97 101 Pd 0.00000000000000 0.00000000000000 0.66666666666667 106.420 > 97 102 Pd 0.50000000000000 0.00000000000000 0.66666666666667 106.420 > 97 103 Pd 0.00000000000000 0.00000000000000 0.16666666666667 106.420 > 103 104 Pd 0.50000000000000 0.00000000000000 0.16666666666667 106.420 > 103 105 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 103 106 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 103 107 Pd 0.00000000000000 0.00000000000000 0.83333333333333 106.420 > 103 108 Pd 0.50000000000000 0.00000000000000 0.83333333333333 106.420 > 103 109 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 97 110 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 97 111 Pd 0.25000000000000 0.50000000000000 0.33333333333333 106.420 > 97 112 Pd 0.75000000000000 0.50000000000000 0.33333333333333 106.420 > 97 113 Pd 0.25000000000000 0.50000000000000 0.66666666666667 106.420 > 97 114 Pd 0.75000000000000 0.50000000000000 0.66666666666667 106.420 > 97 115 Pd 0.25000000000000 0.50000000000000 0.16666666666667 106.420 > 103 116 Pd 0.75000000000000 0.50000000000000 0.16666666666667 106.420 > 103 117 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 103 118 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 103 119 Pd 0.25000000000000 0.50000000000000 0.83333333333333 106.420 > 103 120 Pd 0.75000000000000 0.50000000000000 0.83333333333333 106.420 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5370043 0.0000000 0.0000000 0.0000000 6.9168696 0.0000000 0.0000000 0.0000000 13.5250672 -------------------------- Born effective charges -------------------------- 1 K 1.4220757 0.0000000 0.0000000 0.0000000 0.7930274 0.0000000 0.0000000 0.0000000 1.2988309 2 K 1.4220757 0.0000000 0.0000000 0.0000000 0.7930274 0.0000000 0.0000000 0.0000000 1.2988309 3 K 0.6157772 0.0000000 0.0000000 0.0000000 1.7314497 0.0000000 0.0000000 0.0000000 1.3328432 4 K 0.6157772 0.0000000 0.0000000 0.0000000 1.7314497 0.0000000 0.0000000 0.0000000 1.3328432 5 As -0.7501235 -0.7444008 0.0000000 -1.5411366 -1.0832220 0.0000000 0.0000000 0.0000000 -1.0878475 6 As -0.7501235 -0.7444008 0.0000000 -1.5411366 -1.0832220 0.0000000 0.0000000 0.0000000 -1.0878475 7 As -0.7501235 0.7444008 0.0000000 1.5411366 -1.0832220 0.0000000 0.0000000 0.0000000 -1.0878475 8 As -0.7501235 0.7444008 0.0000000 1.5411366 -1.0832220 0.0000000 0.0000000 0.0000000 -1.0878475 9 Pd -0.5376059 0.0000000 0.0000000 0.0000000 -0.3580330 -0.4496114 0.0000000 -0.2483603 -0.4559791 10 Pd -0.5376059 0.0000000 0.0000000 0.0000000 -0.3580330 0.4496114 0.0000000 0.2483603 -0.4559791 ---------------------------------------------------------------------------- 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[ 13, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:43:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:43:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.174844929999999 -7.204506329999999 0.000000000000000 b 3.174844929999999 7.204506329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.967083149999998 Atomic positions (fractional): 1 K 0.58118882984098 0.41881117015902 0.75000000000000 39.098 2 K 0.41881117015902 0.58118882984098 0.25000000000000 39.098 3 K 0.20525799845433 0.79474200154567 0.75000000000000 39.098 4 K 0.79474200154567 0.20525799845433 0.25000000000000 39.098 5 As 0.91942699012213 0.69843801314289 0.25000000000000 74.922 6 As 0.08057300987787 0.30156198685711 0.75000000000000 74.922 7 As 0.69843801314289 0.91942699012213 0.75000000000000 74.922 8 As 0.30156198685711 0.08057300987787 0.25000000000000 74.922 9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 10 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.699379719999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.409012659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.901249449999995 Atomic positions (fractional): 1 K 0.00000000000000 0.41881117015902 0.25000000000000 39.098 > 1 2 K 0.50000000000000 0.41881117015902 0.25000000000000 39.098 > 1 3 K 0.00000000000000 0.41881117015902 0.58333333333333 39.098 > 1 4 K 0.50000000000000 0.41881117015902 0.58333333333333 39.098 > 1 5 K 0.00000000000000 0.41881117015902 0.91666666666667 39.098 > 1 6 K 0.50000000000000 0.41881117015902 0.91666666666667 39.098 > 1 7 K 0.25000000000000 0.08118882984098 0.08333333333333 39.098 > 7 8 K 0.75000000000000 0.08118882984098 0.08333333333333 39.098 > 7 9 K 0.25000000000000 0.08118882984098 0.41666666666667 39.098 > 7 10 K 0.75000000000000 0.08118882984098 0.41666666666667 39.098 > 7 11 K 0.25000000000000 0.08118882984098 0.75000000000000 39.098 > 7 12 K 0.75000000000000 0.08118882984098 0.75000000000000 39.098 > 7 13 K 0.25000000000000 0.29474200154567 0.25000000000000 39.098 > 13 14 K 0.75000000000000 0.29474200154567 0.25000000000000 39.098 > 13 15 K 0.25000000000000 0.29474200154567 0.58333333333333 39.098 > 13 16 K 0.75000000000000 0.29474200154567 0.58333333333333 39.098 > 13 17 K 0.25000000000000 0.29474200154567 0.91666666666667 39.098 > 13 18 K 0.75000000000000 0.29474200154567 0.91666666666667 39.098 > 13 19 K 0.00000000000000 0.20525799845433 0.08333333333333 39.098 > 19 20 K 0.50000000000000 0.20525799845433 0.08333333333333 39.098 > 19 21 K 0.00000000000000 0.20525799845433 0.41666666666667 39.098 > 19 22 K 0.50000000000000 0.20525799845433 0.41666666666667 39.098 > 19 23 K 0.00000000000000 0.20525799845433 0.75000000000000 39.098 > 19 24 K 0.50000000000000 0.20525799845433 0.75000000000000 39.098 > 19 25 K 0.25000000000000 0.91881117015902 0.25000000000000 39.098 > 1 26 K 0.75000000000000 0.91881117015902 0.25000000000000 39.098 > 1 27 K 0.25000000000000 0.91881117015902 0.58333333333333 39.098 > 1 28 K 0.75000000000000 0.91881117015902 0.58333333333333 39.098 > 1 29 K 0.25000000000000 0.91881117015902 0.91666666666667 39.098 > 1 30 K 0.75000000000000 0.91881117015902 0.91666666666667 39.098 > 1 31 K 0.00000000000000 0.58118882984098 0.08333333333333 39.098 > 7 32 K 0.50000000000000 0.58118882984098 0.08333333333333 39.098 > 7 33 K 0.00000000000000 0.58118882984098 0.41666666666667 39.098 > 7 34 K 0.50000000000000 0.58118882984098 0.41666666666667 39.098 > 7 35 K 0.00000000000000 0.58118882984098 0.75000000000000 39.098 > 7 36 K 0.50000000000000 0.58118882984098 0.75000000000000 39.098 > 7 37 K 0.00000000000000 0.79474200154567 0.25000000000000 39.098 > 13 38 K 0.50000000000000 0.79474200154567 0.25000000000000 39.098 > 13 39 K 0.00000000000000 0.79474200154567 0.58333333333333 39.098 > 13 40 K 0.50000000000000 0.79474200154567 0.58333333333333 39.098 > 13 41 K 0.00000000000000 0.79474200154567 0.91666666666667 39.098 > 13 42 K 0.50000000000000 0.79474200154567 0.91666666666667 39.098 > 13 43 K 0.25000000000000 0.70525799845433 0.08333333333333 39.098 > 19 44 K 0.75000000000000 0.70525799845433 0.08333333333333 39.098 > 19 45 K 0.25000000000000 0.70525799845433 0.41666666666667 39.098 > 19 46 K 0.75000000000000 0.70525799845433 0.41666666666667 39.098 > 19 47 K 0.25000000000000 0.70525799845433 0.75000000000000 39.098 > 19 48 K 0.75000000000000 0.70525799845433 0.75000000000000 39.098 > 19 49 As 0.15446625081626 0.38950551151038 0.08333333333333 74.922 > 49 50 As 0.65446625081626 0.38950551151038 0.08333333333333 74.922 > 49 51 As 0.15446625081626 0.38950551151038 0.41666666666667 74.922 > 49 52 As 0.65446625081626 0.38950551151038 0.41666666666667 74.922 > 49 53 As 0.15446625081626 0.38950551151038 0.75000000000000 74.922 > 49 54 As 0.65446625081626 0.38950551151038 0.75000000000000 74.922 > 49 55 As 0.09553374918374 0.11049448848962 0.25000000000000 74.922 > 55 56 As 0.59553374918374 0.11049448848962 0.25000000000000 74.922 > 55 57 As 0.09553374918374 0.11049448848962 0.58333333333333 74.922 > 55 58 As 0.59553374918374 0.11049448848962 0.58333333333333 74.922 > 55 59 As 0.09553374918374 0.11049448848962 0.91666666666667 74.922 > 55 60 As 0.59553374918374 0.11049448848962 0.91666666666667 74.922 > 55 61 As 0.40446625081626 0.11049448848962 0.25000000000000 74.922 > 61 62 As 0.90446625081626 0.11049448848962 0.25000000000000 74.922 > 61 63 As 0.40446625081626 0.11049448848962 0.58333333333333 74.922 > 61 64 As 0.90446625081626 0.11049448848962 0.58333333333333 74.922 > 61 65 As 0.40446625081626 0.11049448848962 0.91666666666667 74.922 > 61 66 As 0.90446625081626 0.11049448848962 0.91666666666667 74.922 > 61 67 As 0.34553374918374 0.38950551151038 0.08333333333333 74.922 > 67 68 As 0.84553374918374 0.38950551151038 0.08333333333333 74.922 > 67 69 As 0.34553374918374 0.38950551151038 0.41666666666667 74.922 > 67 70 As 0.84553374918374 0.38950551151038 0.41666666666667 74.922 > 67 71 As 0.34553374918374 0.38950551151038 0.75000000000000 74.922 > 67 72 As 0.84553374918374 0.38950551151038 0.75000000000000 74.922 > 67 73 As 0.40446625081626 0.88950551151038 0.08333333333333 74.922 > 49 74 As 0.90446625081626 0.88950551151038 0.08333333333333 74.922 > 49 75 As 0.40446625081626 0.88950551151038 0.41666666666667 74.922 > 49 76 As 0.90446625081626 0.88950551151038 0.41666666666667 74.922 > 49 77 As 0.40446625081626 0.88950551151038 0.75000000000000 74.922 > 49 78 As 0.90446625081626 0.88950551151038 0.75000000000000 74.922 > 49 79 As 0.34553374918374 0.61049448848962 0.25000000000000 74.922 > 55 80 As 0.84553374918374 0.61049448848962 0.25000000000000 74.922 > 55 81 As 0.34553374918374 0.61049448848962 0.58333333333333 74.922 > 55 82 As 0.84553374918374 0.61049448848962 0.58333333333333 74.922 > 55 83 As 0.34553374918374 0.61049448848962 0.91666666666667 74.922 > 55 84 As 0.84553374918374 0.61049448848962 0.91666666666667 74.922 > 55 85 As 0.15446625081626 0.61049448848962 0.25000000000000 74.922 > 61 86 As 0.65446625081626 0.61049448848962 0.25000000000000 74.922 > 61 87 As 0.15446625081626 0.61049448848962 0.58333333333333 74.922 > 61 88 As 0.65446625081626 0.61049448848962 0.58333333333333 74.922 > 61 89 As 0.15446625081626 0.61049448848962 0.91666666666667 74.922 > 61 90 As 0.65446625081626 0.61049448848962 0.91666666666667 74.922 > 61 91 As 0.09553374918374 0.88950551151038 0.08333333333333 74.922 > 67 92 As 0.59553374918374 0.88950551151038 0.08333333333333 74.922 > 67 93 As 0.09553374918374 0.88950551151038 0.41666666666667 74.922 > 67 94 As 0.59553374918374 0.88950551151038 0.41666666666667 74.922 > 67 95 As 0.09553374918374 0.88950551151038 0.75000000000000 74.922 > 67 96 As 0.59553374918374 0.88950551151038 0.75000000000000 74.922 > 67 97 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 97 98 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 97 99 Pd 0.00000000000000 0.00000000000000 0.33333333333333 106.420 > 97 100 Pd 0.50000000000000 0.00000000000000 0.33333333333333 106.420 > 97 101 Pd 0.00000000000000 0.00000000000000 0.66666666666667 106.420 > 97 102 Pd 0.50000000000000 0.00000000000000 0.66666666666667 106.420 > 97 103 Pd 0.00000000000000 0.00000000000000 0.16666666666667 106.420 > 103 104 Pd 0.50000000000000 0.00000000000000 0.16666666666667 106.420 > 103 105 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 103 106 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 103 107 Pd 0.00000000000000 0.00000000000000 0.83333333333333 106.420 > 103 108 Pd 0.50000000000000 0.00000000000000 0.83333333333333 106.420 > 103 109 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 97 110 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 97 111 Pd 0.25000000000000 0.50000000000000 0.33333333333333 106.420 > 97 112 Pd 0.75000000000000 0.50000000000000 0.33333333333333 106.420 > 97 113 Pd 0.25000000000000 0.50000000000000 0.66666666666667 106.420 > 97 114 Pd 0.75000000000000 0.50000000000000 0.66666666666667 106.420 > 97 115 Pd 0.25000000000000 0.50000000000000 0.16666666666667 106.420 > 103 116 Pd 0.75000000000000 0.50000000000000 0.16666666666667 106.420 > 103 117 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 103 118 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 103 119 Pd 0.25000000000000 0.50000000000000 0.83333333333333 106.420 > 103 120 Pd 0.75000000000000 0.50000000000000 0.83333333333333 106.420 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5370043 0.0000000 0.0000000 0.0000000 6.9168696 0.0000000 0.0000000 0.0000000 13.5250672 -------------------------- Born effective charges -------------------------- 1 K 1.4220757 0.0000000 0.0000000 0.0000000 0.7930274 0.0000000 0.0000000 0.0000000 1.2988309 2 K 1.4220757 0.0000000 0.0000000 0.0000000 0.7930274 0.0000000 0.0000000 0.0000000 1.2988309 3 K 0.6157772 0.0000000 0.0000000 0.0000000 1.7314497 0.0000000 0.0000000 0.0000000 1.3328432 4 K 0.6157772 0.0000000 0.0000000 0.0000000 1.7314497 0.0000000 0.0000000 0.0000000 1.3328432 5 As -0.7501235 -0.7444008 0.0000000 -1.5411366 -1.0832220 0.0000000 0.0000000 0.0000000 -1.0878475 6 As -0.7501235 -0.7444008 0.0000000 -1.5411366 -1.0832220 0.0000000 0.0000000 0.0000000 -1.0878475 7 As -0.7501235 0.7444008 0.0000000 1.5411366 -1.0832220 0.0000000 0.0000000 0.0000000 -1.0878475 8 As -0.7501235 0.7444008 0.0000000 1.5411366 -1.0832220 0.0000000 0.0000000 0.0000000 -1.0878475 9 Pd -0.5376059 0.0000000 0.0000000 0.0000000 -0.3580330 -0.4496114 0.0000000 -0.2483603 -0.4559791 10 Pd -0.5376059 0.0000000 0.0000000 0.0000000 -0.3580330 0.4496114 0.0000000 0.2483603 -0.4559791 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 8 ] 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: 0.64, Number of G-points: 295, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/125) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 2.281 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.977 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.371 ( 0.000 0.000 0.000) 0.000 4.455 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 4.712 ( 0.000 0.000 0.000) 0.000 5.185 ( 0.000 0.000 0.000) 0.000 5.957 ( 0.000 0.000 0.000) 0.000 6.994 ( 0.000 0.000 0.000) 0.000 8.341 ( 0.000 0.000 0.000) 0.000 8.492 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/125) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 11.954 -10.234 0.000) 15.736 0.365 ( 21.283 3.356 0.000) 21.546 0.633 ( 27.283 -15.324 0.000) 31.292 1.406 ( -0.642 -1.041 0.000) 1.223 1.526 ( 1.424 -0.175 0.000) 1.435 1.989 ( 3.744 6.482 0.000) 7.486 2.280 ( -0.270 -0.475 0.000) 0.547 2.402 ( -2.106 1.912 0.000) 2.845 2.443 ( -2.313 -0.757 0.000) 2.434 2.767 ( -0.761 9.755 0.000) 9.785 2.910 ( -1.251 -5.925 0.000) 6.055 2.964 ( -1.212 0.413 0.000) 1.281 3.121 ( 0.143 4.492 0.000) 4.495 3.185 ( 11.994 3.003 0.000) 12.364 3.239 ( -0.269 -5.519 0.000) 5.525 3.586 ( -5.151 1.767 0.000) 5.445 3.669 ( -3.263 14.463 0.000) 14.827 3.785 ( 0.173 1.266 0.000) 1.278 3.917 ( 3.954 -0.266 0.000) 3.963 4.016 ( 2.037 -0.057 0.000) 2.037 4.379 ( -8.675 -17.730 0.000) 19.739 4.384 ( 1.301 -0.380 0.000) 1.355 4.500 ( 3.178 -1.400 0.000) 3.473 4.598 ( 0.020 0.378 0.000) 0.379 4.777 ( 3.638 3.353 0.000) 4.948 5.202 ( 0.769 -2.650 0.000) 2.760 5.983 ( 0.760 -2.067 0.000) 2.203 6.993 ( -0.083 -0.044 0.000) 0.094 8.346 ( 0.642 0.165 0.000) 0.663 8.529 ( -3.022 -7.334 0.000) 7.932 ======================= Grid point 2 (3/125) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 10.622 -9.072 0.000) 13.969 0.676 ( 18.255 6.657 0.000) 19.431 1.142 ( 17.627 -9.339 0.000) 19.948 1.384 ( -3.503 -4.499 0.000) 5.702 1.560 ( 2.127 -0.318 0.000) 2.151 2.021 ( 3.836 2.054 0.000) 4.351 2.276 ( -0.836 -0.522 0.000) 0.985 2.332 ( -3.213 3.067 0.000) 4.442 2.444 ( 2.793 0.842 0.000) 2.917 2.673 ( -1.026 5.046 0.000) 5.149 2.934 ( -1.407 0.776 0.000) 1.607 2.951 ( -0.054 -2.334 0.000) 2.335 3.090 ( -0.005 3.509 0.000) 3.509 3.276 ( -0.395 -5.210 0.000) 5.225 3.349 ( 3.028 -2.090 0.000) 3.679 3.471 ( -3.274 3.915 0.000) 5.104 3.529 ( -0.869 5.714 0.000) 5.779 3.774 ( 0.115 2.183 0.000) 2.186 3.982 ( 2.719 -2.242 0.000) 3.524 4.063 ( 2.960 -0.083 0.000) 2.961 4.334 ( -6.744 -5.299 0.000) 8.576 4.418 ( 1.914 -0.623 0.000) 2.013 4.542 ( 0.623 0.224 0.000) 0.663 4.594 ( 0.062 0.610 0.000) 0.613 4.846 ( 6.635 2.451 0.000) 7.073 5.251 ( 1.820 -3.799 0.000) 4.212 6.021 ( 2.126 -0.808 0.000) 2.274 6.992 ( -0.129 -0.067 0.000) 0.145 8.359 ( 1.012 0.226 0.000) 1.037 8.533 ( -1.260 -3.480 0.000) 3.701 ======================= Grid point 3 (4/125) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 7.870 -6.694 0.000) 10.332 0.892 ( 13.774 10.058 0.000) 17.056 1.242 ( -6.138 -2.981 0.000) 6.823 1.478 ( 4.696 -5.926 0.000) 7.561 1.599 ( 1.852 -0.377 0.000) 1.890 2.088 ( 3.398 -2.432 0.000) 4.179 2.224 ( -3.711 2.788 0.000) 4.641 2.289 ( -0.451 -0.024 0.000) 0.452 2.525 ( 7.739 2.602 0.000) 8.165 2.691 ( 5.747 1.569 0.000) 5.958 2.907 ( -0.916 0.712 0.000) 1.160 2.934 ( -3.356 -2.704 0.000) 4.310 3.068 ( -0.113 1.997 0.000) 2.000 3.207 ( -11.482 1.872 0.000) 11.634 3.303 ( -0.357 -3.506 0.000) 3.524 3.496 ( 1.311 -2.149 0.000) 2.517 3.582 ( 8.501 4.542 0.000) 9.638 3.754 ( -0.853 1.356 0.000) 1.602 4.052 ( 2.943 -2.400 0.000) 3.797 4.113 ( 2.464 -0.062 0.000) 2.465 4.237 ( -6.148 -1.189 0.000) 6.262 4.455 ( 1.608 -0.616 0.000) 1.722 4.520 ( -2.075 1.692 0.000) 2.677 4.591 ( 0.093 0.590 0.000) 0.598 4.947 ( 5.728 0.935 0.000) 5.804 5.313 ( 1.955 -2.981 0.000) 3.565 6.063 ( 1.952 -0.341 0.000) 1.982 6.990 ( -0.116 -0.059 0.000) 0.130 8.375 ( 0.923 0.173 0.000) 0.939 8.538 ( -0.615 -1.826 0.000) 1.927 ======================= Grid point 4 (5/125) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 3.051 -2.584 0.000) 3.998 1.005 ( 7.078 8.061 0.000) 10.727 1.159 ( -5.518 -4.965 0.000) 7.423 1.532 ( 0.121 -0.673 0.000) 0.684 1.626 ( 0.750 -0.202 0.000) 0.777 2.153 ( -1.782 1.467 0.000) 2.308 2.155 ( 1.468 -1.962 0.000) 2.451 2.286 ( -0.110 -0.154 0.000) 0.190 2.654 ( 7.138 1.576 0.000) 7.310 2.795 ( 5.632 1.451 0.000) 5.816 2.893 ( -0.299 0.280 0.000) 0.409 2.906 ( -2.214 -4.953 0.000) 5.426 2.999 ( -9.417 2.378 0.000) 9.713 3.056 ( -0.060 0.639 0.000) 0.642 3.317 ( -0.144 -1.229 0.000) 1.237 3.552 ( 2.542 -2.206 0.000) 3.366 3.642 ( 1.531 4.620 0.000) 4.867 3.736 ( -0.378 -0.763 0.000) 0.851 4.081 ( -1.193 -0.420 0.000) 1.265 4.144 ( 0.940 -0.020 0.000) 0.941 4.199 ( 0.834 -1.467 0.000) 1.688 4.462 ( -2.192 1.489 0.000) 2.650 4.478 ( 0.615 -0.273 0.000) 0.673 4.589 ( 0.049 0.257 0.000) 0.262 5.015 ( 2.178 0.208 0.000) 2.188 5.355 ( 0.815 -1.084 0.000) 1.356 6.089 ( 0.768 -0.094 0.000) 0.773 6.989 ( -0.046 -0.023 0.000) 0.052 8.386 ( 0.374 0.062 0.000) 0.379 8.540 ( -0.197 -0.581 0.000) 0.613 ======================= Grid point 10 (6/125) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 13.121 -0.000 0.000) 13.121 0.766 ( 20.432 -0.000 0.000) 20.432 1.030 ( 22.413 -0.000 0.000) 22.413 1.347 ( -5.676 0.000 0.000) 5.676 1.558 ( 2.129 -0.000 0.000) 2.129 2.037 ( 1.062 -0.000 0.000) 1.062 2.272 ( -0.535 0.000 0.000) 0.535 2.359 ( -3.488 0.000 0.000) 3.488 2.450 ( 3.952 -0.000 0.000) 3.952 2.725 ( -4.413 0.000 0.000) 4.413 2.925 ( 2.149 -0.000 0.000) 2.149 2.930 ( -2.449 0.000 0.000) 2.449 3.159 ( 1.153 -0.000 0.000) 1.153 3.202 ( -0.551 0.000 0.000) 0.551 3.330 ( 2.778 -0.000 0.000) 2.778 3.489 ( -4.653 0.000 0.000) 4.653 3.599 ( -4.650 0.000 0.000) 4.650 3.820 ( 0.301 -0.000 0.000) 0.301 3.974 ( 2.453 -0.000 0.000) 2.453 4.062 ( 2.990 -0.000 0.000) 2.990 4.240 ( -2.053 0.000 0.000) 2.053 4.412 ( 1.959 -0.000 0.000) 1.959 4.551 ( 1.251 -0.000 0.000) 1.251 4.599 ( 0.002 -0.000 0.000) 0.002 4.884 ( 6.571 -0.000 0.000) 6.571 5.203 ( 1.390 -0.000 0.000) 1.390 6.013 ( 2.623 -0.000 0.000) 2.623 6.991 ( -0.120 0.000 0.000) 0.120 8.362 ( 0.990 -0.000 0.000) 0.990 8.500 ( 0.464 -0.000 0.000) 0.464 ======================= Grid point 11 (7/125) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 10.802 -2.840 0.000) 11.169 1.051 ( 14.605 8.197 0.000) 16.748 1.211 ( -7.223 0.110 0.000) 7.224 1.361 ( 9.482 -8.086 0.000) 12.462 1.595 ( 1.866 -0.173 0.000) 1.874 2.054 ( 0.816 -1.369 0.000) 1.594 2.250 ( -2.545 0.598 0.000) 2.614 2.298 ( -1.864 0.865 0.000) 2.055 2.563 ( 8.704 1.737 0.000) 8.875 2.705 ( 2.578 0.188 0.000) 2.585 2.887 ( -2.908 -1.506 0.000) 3.274 2.911 ( -3.517 -0.524 0.000) 3.555 3.143 ( 1.045 6.150 0.000) 6.238 3.234 ( 0.410 -5.345 0.000) 5.361 3.235 ( -10.061 1.366 0.000) 10.154 3.458 ( 0.302 -1.916 0.000) 1.940 3.636 ( 7.005 1.928 0.000) 7.266 3.790 ( -2.485 2.099 0.000) 3.253 4.029 ( 3.792 -0.406 0.000) 3.814 4.113 ( 2.549 0.014 0.000) 2.549 4.200 ( -4.126 -2.528 0.000) 4.838 4.447 ( 1.726 -0.284 0.000) 1.749 4.541 ( -1.933 0.803 0.000) 2.093 4.598 ( -0.062 0.245 0.000) 0.253 4.986 ( 6.025 2.941 0.000) 6.704 5.252 ( 2.101 -3.692 0.000) 4.248 6.058 ( 2.217 -0.185 0.000) 2.224 6.990 ( -0.093 -0.023 0.000) 0.096 8.378 ( 0.829 0.118 0.000) 0.837 8.514 ( 0.558 -0.952 0.000) 1.103 ======================= Grid point 12 (8/125) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 6.815 -1.878 0.000) 7.069 1.017 ( -10.382 -3.682 0.000) 11.015 1.229 ( 9.214 11.107 0.000) 14.432 1.501 ( 1.990 -3.940 0.000) 4.414 1.621 ( 0.855 -0.286 0.000) 0.901 2.102 ( 2.031 -3.989 0.000) 4.477 2.181 ( -3.025 1.823 0.000) 3.532 2.285 ( 0.085 0.105 0.000) 0.135 2.684 ( 4.776 2.435 0.000) 5.361 2.773 ( 1.139 -3.087 0.000) 3.291 2.855 ( -2.881 -3.343 0.000) 4.414 2.863 ( -0.360 -1.629 0.000) 1.668 3.061 ( -4.892 4.878 0.000) 6.908 3.117 ( 1.298 5.611 0.000) 5.759 3.281 ( 1.010 -3.344 0.000) 3.493 3.503 ( 1.861 -3.503 0.000) 3.967 3.689 ( -5.324 1.193 0.000) 5.456 3.741 ( 3.218 1.350 0.000) 3.489 4.092 ( 2.291 1.516 0.000) 2.747 4.145 ( 1.063 0.109 0.000) 1.068 4.169 ( 0.520 -2.134 0.000) 2.196 4.473 ( 0.848 -0.356 0.000) 0.920 4.481 ( -3.632 0.923 0.000) 3.748 4.593 ( -0.225 0.261 0.000) 0.345 5.043 ( 2.896 3.042 0.000) 4.200 5.314 ( 1.298 -3.719 0.000) 3.939 6.088 ( 0.921 -0.088 0.000) 0.925 6.989 ( -0.012 -0.015 0.000) 0.019 8.387 ( 0.259 0.045 0.000) 0.263 8.531 ( 0.747 -0.471 0.000) 0.883 ======================= Grid point 13 (9/125) ======================= q-point: (-0.56 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -9.513 -6.720 0.000) 11.647 0.967 ( 1.202 1.977 0.000) 2.314 1.267 ( 3.929 7.257 0.000) 8.252 1.538 ( 1.636 0.562 0.000) 1.730 1.626 ( -0.547 -0.132 0.000) 0.563 2.143 ( -0.006 0.196 0.000) 0.196 2.152 ( -0.034 -2.015 0.000) 2.016 2.289 ( 0.454 0.281 0.000) 0.534 2.626 ( -9.220 -2.234 0.000) 9.487 2.753 ( -4.358 -2.742 0.000) 5.149 2.839 ( -2.543 -4.959 0.000) 5.573 2.965 ( 7.374 -0.018 0.000) 7.374 3.025 ( 5.698 7.302 0.000) 9.262 3.102 ( 1.632 4.950 0.000) 5.212 3.319 ( 1.339 -0.954 0.000) 1.644 3.552 ( -5.859 -6.680 0.000) 8.886 3.565 ( -2.093 -0.198 0.000) 2.103 3.768 ( 1.376 3.118 0.000) 3.409 4.105 ( 2.208 2.384 0.000) 3.249 4.146 ( -0.819 0.206 0.000) 0.844 4.209 ( 0.351 -0.200 0.000) 0.404 4.438 ( 0.016 -1.397 0.000) 1.397 4.480 ( -0.291 -0.074 0.000) 0.300 4.587 ( -0.410 -0.043 0.000) 0.412 5.036 ( -1.139 2.724 0.000) 2.953 5.345 ( -0.510 -2.182 0.000) 2.241 6.090 ( -0.630 0.045 0.000) 0.632 6.989 ( 0.086 0.020 0.000) 0.088 8.385 ( -0.463 -0.053 0.000) 0.466 8.547 ( 1.100 0.397 0.000) 1.170 ======================= Grid point 14 (10/125) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -8.235 -4.721 0.000) 9.492 0.905 ( -3.995 7.028 0.000) 8.085 1.278 ( 1.018 1.172 0.000) 1.553 1.546 ( 0.117 3.423 0.000) 3.425 1.605 ( -1.756 0.244 0.000) 1.773 2.107 ( -6.134 -0.319 0.000) 6.142 2.180 ( 2.938 -2.392 0.000) 3.789 2.295 ( 0.569 0.636 0.000) 0.853 2.493 ( -6.367 -1.612 0.000) 6.568 2.671 ( -5.980 -0.622 0.000) 6.012 2.843 ( -1.894 -6.183 0.000) 6.467 2.993 ( 1.420 4.537 0.000) 4.754 3.097 ( 1.820 4.282 0.000) 4.653 3.183 ( 10.999 -1.085 0.000) 11.052 3.341 ( 1.378 1.417 0.000) 1.977 3.466 ( -5.998 -6.127 0.000) 8.574 3.551 ( -3.407 0.907 0.000) 3.526 3.761 ( 0.879 1.933 0.000) 2.123 4.096 ( -1.872 3.195 0.000) 3.703 4.115 ( -2.370 0.245 0.000) 2.382 4.229 ( 3.291 -1.904 0.000) 3.802 4.464 ( -1.346 0.473 0.000) 1.426 4.493 ( 3.418 -1.751 0.000) 3.840 4.582 ( -0.392 -0.569 0.000) 0.691 4.964 ( -4.502 2.732 0.000) 5.267 5.330 ( -2.284 -0.663 0.000) 2.378 6.067 ( -1.748 0.226 0.000) 1.763 6.991 ( 0.151 0.067 0.000) 0.165 8.373 ( -0.951 -0.114 0.000) 0.958 8.564 ( 1.613 1.463 0.000) 2.177 ======================= Grid point 15 (11/125) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -8.592 2.514 0.000) 8.952 0.736 ( -6.648 11.561 0.000) 13.336 1.235 ( -7.907 2.272 0.000) 8.227 1.473 ( -2.549 6.146 0.000) 6.653 1.567 ( -2.102 0.434 0.000) 2.146 1.976 ( -9.263 -3.664 0.000) 9.961 2.264 ( 3.449 -3.273 0.000) 4.755 2.300 ( 0.571 0.398 0.000) 0.696 2.430 ( -1.870 -0.474 0.000) 1.929 2.615 ( -0.160 -1.952 0.000) 1.958 2.868 ( -0.998 -6.876 0.000) 6.948 2.978 ( -0.912 1.017 0.000) 1.366 3.098 ( 1.638 3.484 0.000) 3.850 3.344 ( 1.093 3.519 0.000) 3.685 3.366 ( -11.369 -3.832 0.000) 11.997 3.381 ( 9.211 -1.736 0.000) 9.373 3.501 ( 1.368 0.953 0.000) 1.668 3.774 ( 1.772 1.266 0.000) 2.178 4.032 ( -1.698 3.777 0.000) 4.141 4.065 ( -2.915 0.226 0.000) 2.923 4.319 ( 2.414 -5.430 0.000) 5.942 4.430 ( -1.770 0.865 0.000) 1.970 4.561 ( 4.267 1.459 0.000) 4.509 4.582 ( -0.235 -0.932 0.000) 0.961 4.849 ( -5.670 2.691 0.000) 6.276 5.281 ( -3.309 0.110 0.000) 3.311 6.032 ( -1.782 0.496 0.000) 1.850 6.993 ( 0.152 0.103 0.000) 0.184 8.357 ( -0.950 -0.119 0.000) 0.957 8.583 ( 2.508 2.649 0.000) 3.648 ======================= Grid point 16 (12/125) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( -5.347 12.930 0.000) 13.992 0.513 ( -6.210 15.766 0.000) 16.945 0.902 ( -19.149 17.074 0.000) 25.655 1.417 ( -1.770 0.382 0.000) 1.811 1.531 ( -1.418 0.431 0.000) 1.482 1.866 ( -8.533 -8.073 0.000) 11.746 2.294 ( 0.391 1.202 0.000) 1.264 2.352 ( 2.061 -4.129 0.000) 4.615 2.444 ( 2.243 -1.589 0.000) 2.749 2.676 ( 3.722 -2.100 0.000) 4.274 2.912 ( -0.160 -6.621 0.000) 6.623 2.941 ( -2.797 -0.745 0.000) 2.894 3.099 ( 0.914 2.170 0.000) 2.355 3.151 ( -13.009 -0.474 0.000) 13.017 3.325 ( 0.547 5.085 0.000) 5.114 3.541 ( 4.952 -2.791 0.000) 5.684 3.555 ( 4.200 -2.221 0.000) 4.751 3.798 ( 2.277 2.342 0.000) 3.267 3.978 ( -0.860 5.168 0.000) 5.239 4.018 ( -2.027 0.175 0.000) 2.035 4.366 ( -2.868 -7.857 0.000) 8.365 4.395 ( -1.247 0.936 0.000) 1.559 4.587 ( -0.085 -0.977 0.000) 0.981 4.635 ( 8.044 6.323 0.000) 10.232 4.748 ( -3.508 1.027 0.000) 3.655 5.220 ( -3.588 -0.344 0.000) 3.604 6.006 ( -0.356 0.714 0.000) 0.797 6.995 ( 0.092 0.112 0.000) 0.145 8.344 ( -0.508 -0.069 0.000) 0.513 8.618 ( 4.403 3.413 0.000) 5.571 ======================= Grid point 17 (13/125) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( -0.000 19.426 0.000) 19.426 0.313 ( -0.000 19.839 0.000) 19.839 0.450 ( -0.000 28.165 0.000) 28.165 1.397 ( 0.000 -0.781 0.000) 0.781 1.515 ( -0.000 0.328 0.000) 0.328 1.812 ( 0.000 -5.561 0.000) 5.561 2.288 ( -0.000 0.953 0.000) 0.953 2.400 ( 0.000 -3.366 0.000) 3.366 2.486 ( -0.000 0.194 0.000) 0.194 2.727 ( 0.000 -1.097 0.000) 1.097 2.909 ( 0.000 -1.487 0.000) 1.487 2.956 ( 0.000 -4.240 0.000) 4.240 3.003 ( -0.000 1.276 0.000) 1.276 3.099 ( 0.000 -0.778 0.000) 0.778 3.286 ( -0.000 5.856 0.000) 5.856 3.570 ( -0.000 0.899 0.000) 0.899 3.656 ( 0.000 -6.646 0.000) 6.646 3.797 ( -0.000 3.415 0.000) 3.415 3.916 ( -0.000 7.406 0.000) 7.406 3.998 ( -0.000 0.120 0.000) 0.120 4.377 ( -0.000 0.737 0.000) 0.737 4.387 ( 0.000 -7.622 0.000) 7.622 4.593 ( 0.000 -0.755 0.000) 0.755 4.715 ( -0.000 0.338 0.000) 0.338 4.717 ( -0.000 3.104 0.000) 3.104 5.179 ( 0.000 -0.711 0.000) 0.711 6.009 ( 0.000 -0.197 0.000) 0.197 6.995 ( -0.000 0.088 0.000) 0.088 8.340 ( 0.000 -0.039 0.000) 0.039 8.674 ( -0.000 0.098 0.000) 0.098 ======================= Grid point 20 (14/125) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 8.316 -0.000 0.000) 8.316 0.984 ( -11.605 0.000 0.000) 11.605 1.387 ( 12.656 -0.000 0.000) 12.656 1.408 ( 0.165 -0.000 0.000) 0.165 1.619 ( 0.867 -0.000 0.000) 0.867 2.065 ( 1.778 -0.000 0.000) 1.778 2.197 ( -3.315 0.000 0.000) 3.315 2.287 ( 0.025 -0.000 0.000) 0.025 2.726 ( -2.576 0.000 0.000) 2.576 2.727 ( 6.339 -0.000 0.000) 6.339 2.825 ( -3.289 0.000 0.000) 3.289 2.847 ( -0.640 0.000 0.000) 0.640 3.108 ( -2.817 0.000 0.000) 2.817 3.186 ( -0.203 0.000 0.000) 0.203 3.231 ( 2.892 -0.000 0.000) 2.892 3.469 ( 1.444 -0.000 0.000) 1.444 3.693 ( -8.808 0.000 0.000) 8.808 3.757 ( 5.377 -0.000 0.000) 5.377 4.109 ( 5.253 -0.000 0.000) 5.253 4.146 ( 1.116 -0.000 0.000) 1.116 4.148 ( -1.127 0.000 0.000) 1.127 4.470 ( 0.921 -0.000 0.000) 0.921 4.488 ( -4.142 0.000 0.000) 4.142 4.596 ( -0.317 0.000 0.000) 0.317 5.078 ( 2.774 -0.000 0.000) 2.774 5.273 ( 1.872 -0.000 0.000) 1.872 6.087 ( 0.991 -0.000 0.000) 0.991 6.989 ( 0.002 -0.000 0.000) 0.002 8.388 ( 0.199 -0.000 0.000) 0.199 8.527 ( 1.175 -0.000 0.000) 1.175 ======================= Grid point 21 (15/125) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -8.304 -2.270 0.000) 8.609 0.988 ( 3.976 0.703 0.000) 4.038 1.350 ( -3.200 2.829 0.000) 4.272 1.554 ( 5.727 1.076 0.000) 5.827 1.623 ( -0.426 -0.140 0.000) 0.449 2.114 ( 1.749 -1.957 0.000) 2.625 2.151 ( -1.241 0.515 0.000) 1.343 2.293 ( 0.659 0.166 0.000) 0.680 2.593 ( -10.521 -1.414 0.000) 10.615 2.725 ( -2.949 -0.839 0.000) 3.066 2.777 ( -3.155 -2.382 0.000) 3.954 2.961 ( 9.136 -0.160 0.000) 9.137 3.135 ( 5.489 5.162 0.000) 7.535 3.173 ( 0.717 3.311 0.000) 3.388 3.294 ( 2.833 -1.687 0.000) 3.297 3.455 ( -8.334 -4.669 0.000) 9.553 3.559 ( -2.082 -0.253 0.000) 2.097 3.811 ( 1.523 1.810 0.000) 2.365 4.140 ( 1.251 1.708 0.000) 2.118 4.149 ( -0.746 0.132 0.000) 0.758 4.197 ( 2.461 -0.966 0.000) 2.644 4.422 ( -1.985 -0.561 0.000) 2.063 4.478 ( -0.079 -0.114 0.000) 0.139 4.587 ( -0.641 0.033 0.000) 0.642 5.083 ( -0.918 2.436 0.000) 2.604 5.303 ( 0.090 -2.277 0.000) 2.279 6.091 ( -0.557 0.009 0.000) 0.557 6.990 ( 0.112 0.008 0.000) 0.112 8.385 ( -0.505 -0.022 0.000) 0.505 8.552 ( 1.625 0.132 0.000) 1.631 ======================= Grid point 22 (16/125) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -0.964 -0.196 0.000) 0.984 0.996 ( -0.840 4.373 0.000) 4.453 1.276 ( -3.934 -0.969 0.000) 4.052 1.593 ( 0.858 2.605 0.000) 2.743 1.606 ( -1.575 -0.025 0.000) 1.575 2.087 ( -7.765 -1.714 0.000) 7.952 2.156 ( 1.695 -0.768 0.000) 1.861 2.305 ( 0.874 0.519 0.000) 1.016 2.472 ( -2.874 -1.003 0.000) 3.044 2.670 ( -4.403 0.119 0.000) 4.405 2.754 ( -2.630 -4.706 0.000) 5.391 3.057 ( -0.899 3.021 0.000) 3.152 3.164 ( 1.312 3.699 0.000) 3.925 3.189 ( 7.675 2.483 0.000) 8.066 3.349 ( 2.580 -0.145 0.000) 2.584 3.362 ( -4.757 -6.930 0.000) 8.406 3.567 ( 0.410 0.849 0.000) 0.943 3.795 ( -0.829 1.923 0.000) 2.094 4.119 ( -2.323 0.267 0.000) 2.338 4.144 ( -0.734 2.682 0.000) 2.781 4.196 ( -0.717 -1.942 0.000) 2.070 4.466 ( 4.693 -1.637 0.000) 4.971 4.468 ( -1.026 0.130 0.000) 1.034 4.575 ( -0.726 -0.270 0.000) 0.774 5.016 ( -3.840 3.457 0.000) 5.167 5.303 ( -2.250 -2.362 0.000) 3.263 6.070 ( -1.681 0.084 0.000) 1.683 6.992 ( 0.182 0.044 0.000) 0.187 8.372 ( -0.946 -0.056 0.000) 0.948 8.581 ( 2.094 0.736 0.000) 2.220 ======================= Grid point 23 (17/125) ======================= q-point: (-0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 2.704 8.766 0.000) 9.173 0.900 ( -3.677 9.159 0.000) 9.869 1.227 ( -4.088 -2.748 0.000) 4.926 1.545 ( -4.224 2.750 0.000) 5.040 1.572 ( -2.010 0.277 0.000) 2.029 1.913 ( -12.588 -4.126 0.000) 13.247 2.214 ( 3.001 -2.648 0.000) 4.002 2.314 ( 0.765 0.985 0.000) 1.247 2.449 ( -2.118 3.229 0.000) 3.861 2.601 ( -0.025 -0.582 0.000) 0.582 2.759 ( -1.767 -6.612 0.000) 6.844 2.983 ( -3.870 -0.269 0.000) 3.879 3.160 ( 1.458 3.830 0.000) 4.098 3.307 ( -2.757 -2.325 0.000) 3.607 3.358 ( 4.436 -2.133 0.000) 4.922 3.384 ( 1.999 1.727 0.000) 2.642 3.546 ( 1.076 4.042 0.000) 4.183 3.789 ( 1.470 0.243 0.000) 1.490 4.069 ( -2.914 0.305 0.000) 2.930 4.086 ( -2.011 2.672 0.000) 3.344 4.230 ( 0.151 -4.781 0.000) 4.783 4.442 ( -1.530 0.638 0.000) 1.657 4.568 ( 5.657 -0.405 0.000) 5.672 4.568 ( -0.488 -0.787 0.000) 0.926 4.907 ( -4.907 4.054 0.000) 6.365 5.264 ( -3.977 -1.991 0.000) 4.447 6.036 ( -1.825 0.145 0.000) 1.830 6.995 ( 0.179 0.090 0.000) 0.200 8.355 ( -0.907 -0.059 0.000) 0.909 8.613 ( 2.539 1.332 0.000) 2.868 ======================= Grid point 24 (18/125) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 3.143 16.312 0.000) 16.612 0.745 ( -3.479 13.663 0.000) 14.099 1.113 ( -8.261 9.103 0.000) 12.293 1.427 ( -5.327 1.260 0.000) 5.474 1.538 ( -1.392 0.461 0.000) 1.466 1.753 ( -9.446 -6.315 0.000) 11.363 2.287 ( 2.072 -3.846 0.000) 4.369 2.315 ( 0.429 1.363 0.000) 1.429 2.395 ( -1.636 -3.739 0.000) 4.081 2.679 ( 6.978 1.486 0.000) 7.135 2.793 ( -0.772 -7.894 0.000) 7.932 2.924 ( -3.481 -0.643 0.000) 3.540 3.152 ( 1.003 3.879 0.000) 4.007 3.159 ( -10.633 0.886 0.000) 10.670 3.391 ( 1.045 3.438 0.000) 3.593 3.482 ( 4.608 -3.793 0.000) 5.968 3.573 ( 3.866 2.856 0.000) 4.806 3.834 ( 3.905 1.616 0.000) 4.227 4.022 ( -2.048 0.255 0.000) 2.064 4.043 ( -0.811 2.253 0.000) 2.394 4.246 ( -3.198 -6.099 0.000) 6.887 4.410 ( -1.139 1.016 0.000) 1.527 4.570 ( -0.202 -1.143 0.000) 1.161 4.669 ( 5.588 0.022 0.000) 5.588 4.800 ( -3.084 4.074 0.000) 5.110 5.203 ( -4.255 -1.624 0.000) 4.554 6.010 ( -0.901 0.019 0.000) 0.902 6.997 ( 0.106 0.127 0.000) 0.165 8.343 ( -0.482 -0.052 0.000) 0.485 8.650 ( 2.663 1.185 0.000) 2.914 ======================= Grid point 25 (19/125) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -0.000 16.881 0.000) 16.881 0.604 ( -0.000 17.488 0.000) 17.488 0.853 ( -0.000 23.545 0.000) 23.545 1.381 ( 0.000 -1.250 0.000) 1.250 1.522 ( -0.000 0.492 0.000) 0.492 1.712 ( 0.000 -6.800 0.000) 6.800 2.308 ( -0.000 1.462 0.000) 1.462 2.337 ( 0.000 -4.305 0.000) 4.305 2.438 ( 0.000 -6.383 0.000) 6.383 2.744 ( -0.000 3.230 0.000) 3.230 2.850 ( 0.000 -8.223 0.000) 8.223 2.889 ( 0.000 -0.691 0.000) 0.691 3.025 ( -0.000 1.446 0.000) 1.446 3.132 ( -0.000 3.688 0.000) 3.688 3.368 ( -0.000 4.595 0.000) 4.595 3.562 ( 0.000 -5.397 0.000) 5.397 3.593 ( -0.000 2.041 0.000) 2.041 3.858 ( -0.000 4.026 0.000) 4.026 4.001 ( -0.000 0.209 0.000) 0.209 4.015 ( -0.000 4.406 0.000) 4.406 4.255 ( 0.000 -8.224 0.000) 8.224 4.391 ( -0.000 1.104 0.000) 1.104 4.577 ( 0.000 -1.195 0.000) 1.195 4.721 ( -0.000 0.487 0.000) 0.487 4.760 ( -0.000 2.323 0.000) 2.323 5.165 ( 0.000 -1.064 0.000) 1.064 6.005 ( 0.000 -0.294 0.000) 0.294 6.996 ( -0.000 0.135 0.000) 0.135 8.340 ( 0.000 -0.058 0.000) 0.058 8.676 ( -0.000 0.149 0.000) 0.149 ======================= Grid point 30 (20/125) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 2.603 -0.000 0.000) 2.603 1.031 ( 0.397 -0.000 0.000) 0.397 1.265 ( -5.965 0.000 0.000) 5.965 1.606 ( -1.482 0.000 0.000) 1.482 1.615 ( -0.025 0.000 0.000) 0.025 2.071 ( -8.203 0.000 0.000) 8.203 2.151 ( 1.094 -0.000 0.000) 1.094 2.309 ( 0.994 -0.000 0.000) 0.994 2.464 ( -0.672 0.000 0.000) 0.672 2.670 ( -3.657 0.000 0.000) 3.657 2.715 ( -2.803 0.000 0.000) 2.803 3.078 ( 0.051 -0.000 0.000) 0.051 3.195 ( 0.700 -0.000 0.000) 0.700 3.260 ( -1.330 0.000 0.000) 1.330 3.260 ( 1.786 0.000 0.000) 1.786 3.346 ( 3.360 -0.000 0.000) 3.360 3.574 ( 1.888 -0.000 0.000) 1.888 3.811 ( -2.019 0.000 0.000) 2.019 4.122 ( -2.313 0.000 0.000) 2.313 4.170 ( 1.554 -0.000 0.000) 1.554 4.176 ( -4.066 0.000 0.000) 4.066 4.451 ( 5.123 -0.000 0.000) 5.123 4.469 ( -0.880 0.000 0.000) 0.880 4.573 ( -0.872 0.000 0.000) 0.872 5.048 ( -3.924 0.000 0.000) 3.924 5.279 ( -1.939 0.000 0.000) 1.939 6.070 ( -1.670 0.000 0.000) 1.670 6.992 ( 0.194 -0.000 0.000) 0.194 8.371 ( -0.941 0.000 0.000) 0.941 8.587 ( 2.227 -0.000 0.000) 2.227 ======================= Grid point 32 (21/125) ======================= q-point: (-0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 10.922 6.020 0.000) 12.471 1.001 ( -2.053 3.509 0.000) 4.065 1.171 ( -5.324 -3.300 0.000) 6.264 1.565 ( -4.907 0.397 0.000) 4.923 1.575 ( -1.883 0.058 0.000) 1.884 1.863 ( -13.775 -1.893 0.000) 13.904 2.187 ( 2.439 -0.822 0.000) 2.574 2.325 ( 0.969 0.429 0.000) 1.060 2.516 ( -0.282 4.717 0.000) 4.725 2.578 ( -1.836 -2.703 0.000) 3.267 2.682 ( -2.041 -2.772 0.000) 3.442 2.977 ( -5.225 -0.289 0.000) 5.233 3.203 ( 0.961 1.574 0.000) 1.844 3.289 ( -2.242 -0.378 0.000) 2.273 3.330 ( 5.932 -1.074 0.000) 6.028 3.400 ( 2.768 0.431 0.000) 2.801 3.601 ( 1.958 2.343 0.000) 3.054 3.782 ( -0.062 -0.767 0.000) 0.770 4.073 ( -2.946 0.150 0.000) 2.949 4.098 ( -4.441 -0.553 0.000) 4.475 4.197 ( 1.451 -0.004 0.000) 1.451 4.448 ( -1.309 0.206 0.000) 1.325 4.558 ( 6.152 -0.515 0.000) 6.173 4.560 ( -0.705 -0.289 0.000) 0.762 4.957 ( -5.232 1.951 0.000) 5.584 5.234 ( -3.671 -1.300 0.000) 3.895 6.037 ( -1.899 0.020 0.000) 1.899 6.996 ( 0.196 0.036 0.000) 0.199 8.355 ( -0.891 -0.019 0.000) 0.891 8.626 ( 2.399 0.396 0.000) 2.432 ======================= Grid point 33 (22/125) ======================= q-point: (-0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -2.140 8.080 0.000) 8.359 0.919 ( 3.176 13.226 0.000) 13.602 1.175 ( 3.141 -0.403 0.000) 3.167 1.452 ( -7.018 1.315 0.000) 7.141 1.544 ( -1.330 0.271 0.000) 1.358 1.675 ( -9.419 -3.771 0.000) 10.146 2.239 ( 1.846 -2.153 0.000) 2.836 2.334 ( 0.604 0.962 0.000) 1.135 2.352 ( -8.609 -1.666 0.000) 8.769 2.687 ( -1.020 -5.312 0.000) 5.409 2.702 ( 9.173 1.240 0.000) 9.256 2.927 ( -1.524 0.727 0.000) 1.688 3.171 ( -9.524 0.550 0.000) 9.540 3.203 ( 0.748 2.471 0.000) 2.582 3.430 ( 1.553 1.689 0.000) 2.294 3.435 ( 3.912 -2.185 0.000) 4.480 3.621 ( 2.674 2.865 0.000) 3.919 3.835 ( 4.612 -1.441 0.000) 4.831 4.025 ( -2.105 0.200 0.000) 2.115 4.032 ( -4.625 -2.370 0.000) 5.197 4.212 ( 0.257 0.722 0.000) 0.767 4.424 ( -1.004 0.628 0.000) 1.184 4.554 ( -0.335 -0.760 0.000) 0.831 4.664 ( 5.398 -0.403 0.000) 5.413 4.851 ( -4.547 2.307 0.000) 5.099 5.178 ( -3.569 -1.324 0.000) 3.806 6.010 ( -1.157 -0.081 0.000) 1.160 6.998 ( 0.119 0.083 0.000) 0.145 8.343 ( -0.483 -0.032 0.000) 0.484 8.661 ( 1.851 0.430 0.000) 1.900 ======================= Grid point 34 (23/125) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -0.000 12.036 0.000) 12.036 0.841 ( -0.000 12.847 0.000) 12.847 1.158 ( -0.000 15.596 0.000) 15.596 1.362 ( 0.000 -1.153 0.000) 1.153 1.529 ( -0.000 0.422 0.000) 0.422 1.619 ( 0.000 -4.928 0.000) 4.928 2.277 ( 0.000 -3.225 0.000) 3.225 2.320 ( 0.000 -7.832 0.000) 7.832 2.330 ( -0.000 1.336 0.000) 1.336 2.727 ( 0.000 -7.145 0.000) 7.145 2.801 ( -0.000 3.441 0.000) 3.441 2.895 ( -0.000 1.592 0.000) 1.592 3.044 ( -0.000 0.848 0.000) 0.848 3.189 ( -0.000 3.229 0.000) 3.229 3.426 ( -0.000 2.864 0.000) 2.864 3.493 ( 0.000 -3.525 0.000) 3.525 3.629 ( -0.000 2.394 0.000) 2.394 3.911 ( -0.000 2.633 0.000) 2.633 3.997 ( 0.000 -6.580 0.000) 6.580 4.004 ( -0.000 0.207 0.000) 0.207 4.199 ( -0.000 1.279 0.000) 1.279 4.408 ( -0.000 0.949 0.000) 0.949 4.559 ( 0.000 -1.095 0.000) 1.095 4.728 ( -0.000 0.391 0.000) 0.391 4.787 ( -0.000 1.105 0.000) 1.105 5.149 ( 0.000 -0.899 0.000) 0.899 6.001 ( 0.000 -0.252 0.000) 0.252 6.999 ( -0.000 0.119 0.000) 0.119 8.339 ( 0.000 -0.050 0.000) 0.050 8.678 ( -0.000 0.130 0.000) 0.130 ======================= Grid point 41 (24/125) ======================= q-point: (-0.56 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -1.707 0.000 0.000) 1.707 1.053 ( -5.148 0.000 0.000) 5.148 1.142 ( 14.514 -0.000 0.000) 14.514 1.461 ( -6.370 0.000 0.000) 6.370 1.546 ( -1.287 0.000 0.000) 1.287 1.644 ( -9.169 0.000 0.000) 9.169 2.222 ( 1.732 -0.000 0.000) 1.732 2.341 ( -12.351 0.000 0.000) 12.351 2.342 ( 0.660 -0.000 0.000) 0.660 2.644 ( -1.099 0.000 0.000) 1.099 2.712 ( 10.181 -0.000 0.000) 10.181 2.935 ( -0.325 0.000 0.000) 0.325 3.175 ( -9.266 0.000 0.000) 9.266 3.223 ( 0.608 -0.000 0.000) 0.608 3.418 ( 3.733 -0.000 0.000) 3.733 3.443 ( 1.783 -0.000 0.000) 1.783 3.646 ( 1.726 -0.000 0.000) 1.726 3.815 ( 4.161 -0.000 0.000) 4.161 4.011 ( -4.943 0.000 0.000) 4.943 4.027 ( -2.139 0.000 0.000) 2.139 4.223 ( 1.128 -0.000 0.000) 1.128 4.429 ( -0.934 0.000 0.000) 0.934 4.548 ( -0.401 0.000 0.000) 0.401 4.660 ( 5.592 -0.000 0.000) 5.592 4.869 ( -5.392 0.000 0.000) 5.392 5.167 ( -3.062 0.000 0.000) 3.062 6.009 ( -1.228 0.000 0.000) 1.228 6.999 ( 0.124 -0.000 0.000) 0.124 8.342 ( -0.485 0.000 0.000) 0.485 8.664 ( 1.631 -0.000 0.000) 1.631 ======================= Grid point 43 (25/125) ======================= q-point: (-0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -0.000 4.486 0.000) 4.486 0.983 ( -0.000 4.939 0.000) 4.939 1.322 ( -0.000 5.381 0.000) 5.381 1.349 ( 0.000 -0.469 0.000) 0.469 1.534 ( -0.000 0.164 0.000) 0.164 1.567 ( 0.000 -1.678 0.000) 1.678 2.226 ( 0.000 -3.563 0.000) 3.563 2.243 ( 0.000 -1.145 0.000) 1.145 2.346 ( -0.000 0.558 0.000) 0.558 2.645 ( 0.000 -2.940 0.000) 2.940 2.839 ( -0.000 1.280 0.000) 1.280 2.928 ( -0.000 1.836 0.000) 1.836 3.048 ( 0.000 -0.121 0.000) 0.121 3.224 ( -0.000 1.218 0.000) 1.218 3.456 ( 0.000 -1.214 0.000) 1.214 3.456 ( -0.000 0.975 0.000) 0.975 3.658 ( -0.000 1.119 0.000) 1.119 3.899 ( 0.000 -4.122 0.000) 4.122 3.937 ( -0.000 0.819 0.000) 0.819 4.007 ( -0.000 0.087 0.000) 0.087 4.228 ( -0.000 1.349 0.000) 1.349 4.419 ( -0.000 0.370 0.000) 0.370 4.547 ( 0.000 -0.445 0.000) 0.445 4.732 ( -0.000 0.144 0.000) 0.144 4.797 ( -0.000 0.285 0.000) 0.285 5.139 ( 0.000 -0.343 0.000) 0.343 5.998 ( 0.000 -0.098 0.000) 0.098 7.000 ( -0.000 0.047 0.000) 0.047 8.338 ( 0.000 -0.019 0.000) 0.019 8.679 ( -0.000 0.051 0.000) 0.051 ======================= Grid point 85 (26/125) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( 0.000 0.000 14.807) 14.807 0.419 ( 0.000 0.000 20.135) 20.135 0.742 ( 0.000 0.000 34.367) 34.367 1.418 ( 0.000 0.000 1.315) 1.315 1.492 ( 0.000 0.000 -2.053) 2.053 1.832 ( 0.000 0.000 -2.606) 2.606 2.296 ( 0.000 0.000 -0.945) 0.945 2.479 ( 0.000 0.000 0.523) 0.523 2.488 ( 0.000 0.000 -4.358) 4.358 2.665 ( 0.000 0.000 -7.871) 7.871 2.736 ( 0.000 0.000 -0.716) 0.716 3.029 ( 0.000 0.000 2.922) 2.922 3.078 ( 0.000 0.000 5.972) 5.972 3.191 ( 0.000 0.000 -1.749) 1.749 3.409 ( 0.000 0.000 -2.728) 2.728 3.550 ( 0.000 0.000 -1.009) 1.009 3.622 ( 0.000 0.000 -4.322) 4.322 3.755 ( 0.000 0.000 -1.210) 1.210 3.824 ( 0.000 0.000 -0.176) 0.176 4.057 ( 0.000 0.000 5.206) 5.206 4.226 ( 0.000 0.000 -2.956) 2.956 4.378 ( 0.000 0.000 0.640) 0.640 4.491 ( 0.000 0.000 3.153) 3.153 4.595 ( 0.000 0.000 0.116) 0.116 4.729 ( 0.000 0.000 1.569) 1.569 5.160 ( 0.000 0.000 -2.287) 2.287 5.997 ( 0.000 0.000 3.636) 3.636 6.960 ( 0.000 0.000 -5.121) 5.121 8.357 ( 0.000 0.000 1.489) 1.489 8.491 ( 0.000 0.000 -0.056) 0.056 ======================= Grid point 86 (27/125) ======================= q-point: ( 0.11 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 14.620 7.224 13.428) 21.125 0.605 ( 15.421 -5.674 11.346) 19.968 0.864 ( 9.753 -11.747 25.083) 29.364 1.417 ( -0.485 -0.200 1.342) 1.440 1.507 ( 1.566 -0.149 -1.912) 2.476 1.880 ( 5.587 2.628 -4.782) 7.809 2.286 ( -0.924 0.403 -0.812) 1.295 2.403 ( -5.570 1.806 -1.434) 6.028 2.434 ( -3.057 -0.891 -0.913) 3.313 2.714 ( -1.669 2.322 -2.266) 3.649 2.736 ( 4.282 -2.155 -7.405) 8.821 3.060 ( 0.757 5.233 5.170) 7.395 3.157 ( 8.176 -1.393 2.186) 8.577 3.191 ( 1.407 -0.204 -1.394) 1.991 3.303 ( -5.736 -1.016 1.759) 6.085 3.555 ( -4.815 1.707 -3.173) 6.014 3.571 ( -1.542 2.488 -4.368) 5.258 3.766 ( 0.615 1.270 -1.657) 2.177 3.878 ( 2.838 -4.779 -1.568) 5.775 4.081 ( 1.846 1.318 4.388) 4.940 4.231 ( -0.508 -3.386 -5.437) 6.425 4.401 ( 2.243 -0.100 1.016) 2.464 4.519 ( 2.547 -0.250 1.826) 3.144 4.604 ( -0.441 -2.433 0.516) 2.526 4.758 ( 3.402 0.103 0.874) 3.514 5.168 ( 1.031 -0.487 -2.251) 2.524 6.015 ( 1.566 -0.734 3.389) 3.805 6.955 ( -0.311 0.152 -4.666) 4.679 8.357 ( 0.497 0.818 1.299) 1.614 8.504 ( -0.176 -2.727 -0.732) 2.829 ======================= Grid point 87 (28/125) ======================= q-point: ( 0.22 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 16.167 8.518 8.146) 20.007 0.837 ( 7.317 -6.402 15.568) 18.355 1.187 ( 12.787 -7.983 6.218) 16.307 1.393 ( -3.518 -3.725 1.306) 5.288 1.543 ( 2.267 -0.066 -1.733) 2.854 1.963 ( 5.497 1.590 -4.495) 7.277 2.263 ( -1.153 0.804 -1.458) 2.025 2.314 ( -2.772 1.996 -0.989) 3.556 2.430 ( 2.526 0.191 -1.215) 2.810 2.664 ( -0.314 2.740 -0.641) 2.832 2.808 ( 1.277 -2.959 -5.978) 6.792 3.017 ( 0.250 7.021 2.858) 7.584 3.149 ( -3.201 -1.134 3.323) 4.751 3.256 ( -2.948 -4.510 -1.268) 5.535 3.365 ( 8.008 -2.102 0.161) 8.281 3.439 ( -6.207 2.649 -1.916) 7.015 3.508 ( -0.289 2.902 -2.364) 3.755 3.759 ( 0.231 1.886 -1.414) 2.368 3.959 ( 2.784 -3.121 -1.780) 4.545 4.097 ( 1.775 1.610 2.103) 3.188 4.237 ( -2.670 -3.975 -5.185) 7.058 4.442 ( 2.109 0.340 1.270) 2.485 4.551 ( 1.071 1.133 0.484) 1.633 4.603 ( -1.416 -1.242 0.898) 2.087 4.845 ( 6.409 0.320 0.580) 6.443 5.210 ( 2.512 -2.224 -2.694) 4.303 6.055 ( 2.256 -0.621 3.219) 3.980 6.950 ( -0.199 0.080 -4.310) 4.316 8.364 ( 0.920 0.678 0.728) 1.355 8.518 ( -0.480 -2.445 -0.997) 2.683 ======================= Grid point 88 (29/125) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 13.535 10.247 4.148) 17.476 0.991 ( 4.996 -6.018 14.533) 16.505 1.255 ( -5.944 -2.349 1.386) 6.540 1.449 ( 2.614 -5.116 -1.478) 5.932 1.580 ( 1.906 0.301 -1.899) 2.708 2.040 ( 2.845 -2.024 -4.128) 5.407 2.226 ( -1.353 2.605 0.122) 2.938 2.278 ( -0.519 0.565 -0.878) 1.166 2.511 ( 7.155 1.790 -1.309) 7.491 2.700 ( 6.121 1.359 0.601) 6.299 2.841 ( 0.022 -4.388 -3.426) 5.567 2.969 ( -0.169 5.642 1.314) 5.795 3.084 ( -5.577 -2.339 1.921) 6.345 3.197 ( -7.686 -0.397 -0.837) 7.742 3.318 ( -3.302 -0.963 0.580) 3.488 3.455 ( 1.669 -1.312 -4.127) 4.641 3.581 ( 7.930 3.048 -0.209) 8.498 3.747 ( -0.280 0.887 -0.582) 1.097 4.026 ( 2.542 -1.945 -1.988) 3.768 4.120 ( 1.612 0.411 -1.263) 2.089 4.202 ( -3.464 -2.408 -0.787) 4.292 4.463 ( 1.014 1.183 0.807) 1.754 4.542 ( -1.304 0.904 1.537) 2.210 4.582 ( -0.822 0.265 -0.633) 1.071 4.953 ( 5.500 0.214 0.635) 5.541 5.276 ( 2.522 -2.293 -2.846) 4.440 6.097 ( 1.924 -0.335 3.132) 3.691 6.947 ( -0.088 0.021 -4.159) 4.160 8.376 ( 0.857 0.414 0.267) 0.988 8.525 ( -0.427 -1.476 -1.048) 1.860 ======================= Grid point 89 (30/125) ======================= q-point: ( 0.44 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 6.558 6.737 3.234) 9.942 1.099 ( 4.079 -0.003 13.495) 14.098 1.166 ( -6.735 -6.213 1.264) 9.249 1.477 ( -0.462 -0.392 -4.422) 4.463 1.602 ( 0.769 0.096 -2.185) 2.318 2.075 ( -0.064 -0.825 -4.641) 4.715 2.202 ( 0.148 0.504 2.031) 2.098 2.272 ( -0.034 0.116 -1.186) 1.192 2.625 ( 5.679 1.213 -2.548) 6.342 2.804 ( 5.874 1.959 0.163) 6.194 2.894 ( 1.041 -5.521 1.379) 5.785 2.929 ( -0.488 1.946 1.370) 2.429 2.982 ( -6.707 0.852 -0.803) 6.808 3.067 ( -4.681 -0.118 0.470) 4.706 3.303 ( -0.423 -0.746 -1.151) 1.435 3.496 ( 1.559 -0.900 -5.580) 5.863 3.647 ( 2.073 2.990 0.523) 3.675 3.744 ( 0.100 -0.698 0.651) 0.960 4.054 ( -0.339 -0.247 -2.158) 2.199 4.147 ( 0.812 -1.200 -4.268) 4.507 4.184 ( 0.176 -0.495 3.128) 3.172 4.462 ( 0.003 1.159 0.654) 1.331 4.505 ( -1.454 0.207 1.755) 2.288 4.577 ( 0.094 0.152 -1.164) 1.177 5.020 ( 2.078 0.058 0.559) 2.153 5.321 ( 1.014 -0.892 -2.765) 3.077 6.123 ( 0.747 -0.101 3.075) 3.166 6.946 ( -0.024 0.002 -4.073) 4.073 8.385 ( 0.348 0.139 0.030) 0.376 8.527 ( -0.168 -0.485 -1.112) 1.225 ======================= Grid point 95 (31/125) ======================= q-point: ( 0.11 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 7.917 -0.000 17.661) 19.354 0.836 ( 16.718 -0.000 6.616) 17.979 1.085 ( 17.440 -0.000 8.619) 19.453 1.365 ( -5.663 0.000 1.731) 5.922 1.542 ( 2.397 -0.000 -1.562) 2.861 1.975 ( 3.544 -0.000 -4.725) 5.907 2.269 ( -0.931 0.000 -0.477) 1.046 2.332 ( -3.023 0.000 -1.560) 3.402 2.431 ( 3.586 -0.000 -1.821) 4.021 2.689 ( -1.406 0.000 -1.788) 2.275 2.784 ( 1.580 -0.000 -5.767) 5.980 3.081 ( -1.394 0.000 6.660) 6.804 3.168 ( -3.862 0.000 0.546) 3.900 3.182 ( -0.428 0.000 -1.757) 1.808 3.345 ( 4.888 -0.000 1.257) 5.047 3.464 ( -4.393 0.000 -2.499) 5.054 3.530 ( -1.741 0.000 -4.890) 5.191 3.794 ( 0.440 -0.000 -2.490) 2.529 3.926 ( 4.325 -0.000 -2.231) 4.867 4.122 ( 1.608 -0.000 3.661) 3.998 4.184 ( -2.317 0.000 -4.674) 5.216 4.442 ( 2.283 -0.000 2.002) 3.037 4.563 ( 1.274 -0.000 1.644) 2.080 4.591 ( -0.371 0.000 -0.361) 0.518 4.853 ( 6.973 -0.000 -0.654) 7.004 5.187 ( 1.793 -0.000 -1.431) 2.294 6.050 ( 2.488 -0.000 3.352) 4.175 6.951 ( -0.251 0.000 -4.291) 4.299 8.371 ( 0.707 -0.000 0.993) 1.219 8.496 ( 0.309 -0.000 -0.323) 0.447 ======================= Grid point 96 (32/125) ======================= q-point: ( 0.22 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 6.556 -2.607 14.652) 16.262 1.079 ( 13.912 7.874 3.148) 16.293 1.226 ( -8.470 -0.535 1.687) 8.653 1.353 ( 7.635 -6.338 1.085) 9.982 1.584 ( 2.269 0.140 -1.118) 2.533 2.010 ( 0.718 -1.257 -3.855) 4.118 2.253 ( -1.110 0.735 0.220) 1.349 2.290 ( -1.440 0.805 -0.622) 1.763 2.539 ( 8.196 1.239 -2.299) 8.602 2.709 ( 4.337 0.003 0.527) 4.369 2.796 ( -0.258 -1.399 -3.771) 4.030 3.013 ( -5.529 0.183 4.779) 7.310 3.093 ( -3.006 2.794 -2.725) 4.926 3.184 ( -2.104 -1.303 -1.806) 3.064 3.303 ( -5.367 -0.635 2.173) 5.825 3.434 ( 0.639 -1.008 -2.329) 2.617 3.609 ( 7.825 0.798 -2.441) 8.235 3.772 ( -2.100 1.429 -1.702) 3.058 4.007 ( 4.308 -0.588 -1.812) 4.710 4.131 ( -0.318 1.063 -1.933) 2.229 4.162 ( -0.918 -2.360 0.219) 2.542 4.473 ( 1.217 0.222 2.045) 2.390 4.554 ( -1.854 0.495 1.371) 2.359 4.584 ( -0.412 0.003 -1.095) 1.170 4.970 ( 6.230 1.322 -0.761) 6.414 5.235 ( 2.420 -2.184 -1.362) 3.533 6.093 ( 2.137 -0.164 3.157) 3.816 6.947 ( -0.114 0.012 -4.115) 4.116 8.382 ( 0.608 0.238 0.506) 0.826 8.507 ( 0.434 -0.737 -0.661) 1.082 ======================= Grid point 97 (33/125) ======================= q-point: ( 0.33 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 3.676 -2.297 9.883) 10.792 1.047 ( -9.889 -4.444 3.598) 11.423 1.240 ( 9.591 9.936 2.430) 14.022 1.455 ( 0.947 -2.775 -2.974) 4.176 1.612 ( 1.154 0.849 -1.235) 1.892 2.041 ( 0.716 -3.034 -4.555) 5.519 2.214 ( -1.573 0.996 2.254) 2.924 2.276 ( -0.081 0.290 -0.927) 0.975 2.655 ( 4.903 2.395 -2.885) 6.173 2.794 ( 0.354 -3.744 2.317) 4.417 2.820 ( 2.384 -1.983 -1.066) 3.279 2.915 ( -5.456 -2.319 2.590) 6.469 3.025 ( -0.393 3.483 -2.676) 4.410 3.122 ( -0.770 5.422 0.038) 5.476 3.276 ( -0.335 -2.510 -0.465) 2.574 3.473 ( 1.774 -1.945 -3.410) 4.308 3.676 ( -3.752 0.939 -0.936) 3.979 3.737 ( 2.268 -0.288 -0.473) 2.334 4.069 ( 2.209 1.828 -2.072) 3.537 4.126 ( 1.238 -1.465 -3.556) 4.040 4.177 ( 0.885 -0.323 2.646) 2.809 4.479 ( -0.567 0.931 0.969) 1.459 4.504 ( -2.569 -0.240 1.766) 3.127 4.579 ( -0.126 0.107 -1.342) 1.352 5.038 ( 2.818 1.930 -0.232) 3.424 5.291 ( 1.427 -2.634 -1.905) 3.550 6.121 ( 0.906 -0.089 3.071) 3.203 6.946 ( -0.028 0.005 -4.053) 4.053 8.387 ( 0.108 0.104 0.123) 0.193 8.520 ( 0.617 -0.378 -0.977) 1.216 ======================= Grid point 98 (34/125) ======================= q-point: (-0.56 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -9.738 -6.901 3.149) 12.344 1.103 ( 1.451 -0.358 10.161) 10.271 1.283 ( 3.105 7.020 2.780) 8.164 1.480 ( 1.806 0.402 -4.462) 4.830 1.611 ( -0.239 1.227 -1.682) 2.096 2.068 ( 0.358 -1.535 -4.890) 5.138 2.195 ( -0.962 -0.379 2.119) 2.358 2.273 ( -0.133 0.176 -1.390) 1.407 2.617 ( -7.142 -0.099 -1.051) 7.220 2.756 ( -5.725 -3.511 0.262) 6.721 2.851 ( -2.046 -5.438 1.186) 5.930 2.938 ( 4.410 -0.112 -1.919) 4.811 3.047 ( 5.945 7.625 1.971) 9.867 3.114 ( 4.819 4.477 0.552) 6.601 3.297 ( 0.848 -1.388 -1.773) 2.407 3.501 ( -0.791 -0.096 -5.880) 5.934 3.578 ( -6.575 -5.643 2.041) 8.901 3.765 ( 0.932 1.981 -0.256) 2.204 4.076 ( 1.191 2.251 -2.098) 3.299 4.161 ( 0.099 0.438 -3.816) 3.842 4.191 ( 1.047 0.377 3.130) 3.322 4.445 ( -1.303 -0.902 0.888) 1.817 4.498 ( 0.537 -0.641 1.317) 1.560 4.575 ( -0.347 -0.093 -1.125) 1.181 5.037 ( -1.191 2.012 0.157) 2.343 5.315 ( -0.637 -1.546 -2.482) 2.992 6.124 ( -0.591 0.056 3.087) 3.143 6.946 ( 0.022 0.003 -4.095) 4.095 8.383 ( -0.559 -0.110 -0.063) 0.573 8.534 ( 0.933 0.349 -1.217) 1.573 ======================= Grid point 99 (35/125) ======================= q-point: (-0.44 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -9.374 -5.548 3.479) 11.435 1.083 ( -1.995 5.097 13.659) 14.715 1.278 ( 0.364 0.425 0.053) 0.563 1.505 ( 1.249 2.176 -2.787) 3.750 1.585 ( -1.506 1.381 -1.917) 2.802 2.055 ( -4.589 -0.340 -4.497) 6.434 2.185 ( 0.246 -2.316 0.015) 2.329 2.272 ( 0.184 -0.223 -1.393) 1.423 2.496 ( -5.539 -0.082 0.125) 5.541 2.670 ( -6.039 -2.309 -0.201) 6.468 2.873 ( -0.856 -5.545 2.483) 6.136 2.926 ( -0.876 5.575 -3.979) 6.905 3.136 ( 5.687 3.709 2.378) 7.194 3.201 ( 7.947 0.445 1.275) 8.061 3.326 ( 1.690 -0.013 -1.681) 2.384 3.457 ( -2.787 -2.136 -3.457) 4.928 3.528 ( -5.280 -2.283 0.318) 5.761 3.755 ( 0.102 1.438 -0.556) 1.545 4.064 ( -0.892 2.845 -2.150) 3.676 4.117 ( -3.100 -0.031 -1.303) 3.363 4.228 ( 3.428 0.840 1.037) 3.679 4.442 ( -0.743 -1.116 -0.602) 1.470 4.526 ( 1.297 -1.192 1.614) 2.389 4.575 ( 0.567 -0.628 -0.584) 1.027 4.969 ( -4.447 2.174 0.574) 4.983 5.292 ( -2.606 -0.205 -3.056) 4.021 6.102 ( -1.711 0.265 3.146) 3.591 6.947 ( 0.061 -0.010 -4.228) 4.229 8.370 ( -1.028 -0.319 -0.039) 1.077 8.547 ( 1.259 1.259 -1.442) 2.291 ======================= Grid point 100 (36/125) ======================= q-point: (-0.33 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -10.106 -0.709 5.119) 11.351 0.962 ( -5.354 9.052 14.060) 17.558 1.255 ( -4.770 0.753 3.019) 5.695 1.470 ( -1.568 4.815 0.383) 5.078 1.545 ( -1.983 0.495 -2.034) 2.884 1.927 ( -9.493 -2.958 -3.907) 10.684 2.241 ( 2.730 -2.155 -2.845) 4.493 2.287 ( 1.429 -0.990 -0.193) 1.749 2.428 ( -1.795 0.313 -0.060) 1.823 2.622 ( -0.605 -2.290 0.270) 2.384 2.866 ( -1.276 4.092 -5.103) 6.665 2.907 ( -0.998 -6.423 2.106) 6.833 3.174 ( 1.761 1.484 3.781) 4.427 3.304 ( 0.478 1.208 -1.823) 2.239 3.346 ( -4.008 -4.169 -3.307) 6.662 3.445 ( 2.223 3.271 4.010) 5.632 3.466 ( 2.199 -1.201 -2.482) 3.527 3.758 ( 1.187 0.919 -1.409) 2.059 4.011 ( -1.635 3.538 -1.720) 4.261 4.078 ( -1.916 -0.873 0.832) 2.264 4.274 ( 1.581 0.530 -2.410) 2.931 4.429 ( -1.654 -0.902 0.187) 1.893 4.537 ( -0.498 -0.563 -0.911) 1.181 4.615 ( 2.956 -0.109 1.254) 3.213 4.860 ( -5.553 2.279 1.043) 6.092 5.235 ( -3.505 0.593 -3.419) 4.932 6.065 ( -1.937 0.578 3.134) 3.729 6.949 ( 0.115 -0.071 -4.391) 4.393 8.355 ( -1.066 -0.512 0.175) 1.196 8.557 ( 1.446 2.330 -1.878) 3.324 ======================= Grid point 101 (37/125) ======================= q-point: (-0.22 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( -6.590 4.531 9.764) 12.621 0.740 ( -11.925 11.051 9.595) 18.878 1.074 ( -7.227 12.748 17.229) 22.618 1.422 ( -1.460 0.362 0.914) 1.760 1.511 ( -1.492 0.349 -1.971) 2.496 1.811 ( -7.012 -5.722 -3.610) 9.743 2.279 ( 0.976 -0.255 -1.974) 2.217 2.357 ( 3.933 -3.678 -0.272) 5.392 2.441 ( 2.706 -0.779 -0.278) 2.829 2.670 ( 2.931 -2.294 -1.160) 3.899 2.790 ( -3.762 4.194 -7.283) 9.208 2.953 ( -0.088 -7.484 3.346) 8.198 3.158 ( -11.434 -2.501 0.233) 11.707 3.190 ( 0.644 0.781 2.448) 2.649 3.332 ( 1.420 2.321 -0.312) 2.739 3.527 ( 3.901 -0.815 -1.921) 4.424 3.538 ( 4.075 -1.110 -0.098) 4.224 3.774 ( 1.565 1.703 -1.923) 3.008 3.958 ( -0.923 4.888 -1.606) 5.227 4.066 ( -0.168 -0.589 3.708) 3.758 4.262 ( -2.527 -0.167 -5.178) 5.765 4.401 ( -1.678 0.024 0.492) 1.748 4.525 ( -0.966 0.375 -1.683) 1.976 4.658 ( 2.699 3.120 0.354) 4.141 4.763 ( -3.394 1.237 1.382) 3.868 5.175 ( -2.519 0.167 -2.890) 3.838 6.030 ( -1.212 1.023 2.907) 3.312 6.952 ( 0.165 -0.217 -4.566) 4.574 8.344 ( -0.666 -0.732 0.581) 1.148 8.559 ( 1.155 3.558 -2.769) 4.654 ======================= Grid point 102 (38/125) ======================= q-point: (-0.11 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( -0.000 4.548 15.769) 16.411 0.440 ( -0.000 13.403 10.135) 16.803 0.896 ( -0.000 15.247 27.998) 31.880 1.411 ( 0.000 -0.884 1.239) 1.522 1.494 ( -0.000 0.298 -2.068) 2.089 1.788 ( 0.000 -5.248 -2.303) 5.731 2.290 ( 0.000 -0.471 -1.119) 1.214 2.440 ( 0.000 -4.969 -1.516) 5.196 2.488 ( -0.000 0.105 0.304) 0.322 2.705 ( -0.000 4.116 -9.059) 9.950 2.718 ( 0.000 -1.403 -0.840) 1.635 2.997 ( 0.000 -4.518 3.352) 5.626 3.053 ( 0.000 -2.740 3.047) 4.098 3.195 ( -0.000 0.296 0.092) 0.310 3.353 ( 0.000 -2.839 2.077) 3.518 3.557 ( -0.000 0.974 -0.970) 1.375 3.595 ( 0.000 -2.711 -3.936) 4.780 3.774 ( -0.000 2.175 -1.824) 2.838 3.901 ( -0.000 6.833 -1.252) 6.947 4.064 ( -0.000 0.917 5.493) 5.569 4.233 ( 0.000 -0.831 -6.013) 6.070 4.382 ( -0.000 0.522 0.487) 0.713 4.506 ( -0.000 1.365 -1.021) 1.705 4.645 ( -0.000 5.551 -0.203) 5.555 4.730 ( -0.000 0.201 1.476) 1.490 5.155 ( 0.000 -0.571 -2.186) 2.259 6.010 ( -0.000 1.336 2.873) 3.169 6.956 ( 0.000 -0.343 -4.819) 4.831 8.344 ( 0.000 -1.027 1.121) 1.520 8.538 ( -0.000 4.453 -2.789) 5.254 ======================= Grid point 105 (39/125) ======================= q-point: ( 0.22 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -11.527 0.000 2.654) 11.828 1.017 ( 5.290 -0.000 10.260) 11.544 1.358 ( 10.683 -0.000 -1.727) 10.822 1.399 ( 0.438 -0.000 0.910) 1.010 1.620 ( 1.615 -0.000 -0.351) 1.653 2.011 ( 0.789 -0.000 -4.349) 4.420 2.224 ( -2.188 0.000 2.130) 3.053 2.279 ( -0.212 0.000 -0.844) 0.870 2.681 ( 5.397 -0.000 -3.633) 6.506 2.755 ( -2.392 0.000 2.736) 3.634 2.805 ( 2.972 -0.000 -0.723) 3.058 2.894 ( -6.439 0.000 2.567) 6.932 3.058 ( 1.449 -0.000 -3.684) 3.959 3.180 ( 0.505 -0.000 -0.628) 0.806 3.244 ( -0.767 0.000 0.443) 0.885 3.453 ( 1.779 -0.000 -2.002) 2.678 3.681 ( -8.496 0.000 -0.911) 8.545 3.736 ( 5.615 -0.000 -1.984) 5.956 4.091 ( 5.066 -0.000 -1.691) 5.341 4.109 ( -0.557 0.000 -3.312) 3.358 4.175 ( 1.158 -0.000 2.397) 2.662 4.487 ( 0.305 -0.000 1.546) 1.575 4.501 ( -4.047 0.000 1.345) 4.265 4.580 ( -0.200 0.000 -1.445) 1.459 5.059 ( 2.963 -0.000 -1.233) 3.209 5.264 ( 1.738 -0.000 -0.898) 1.956 6.120 ( 0.976 -0.000 3.072) 3.223 6.946 ( -0.030 0.000 -4.044) 4.044 8.388 ( -0.008 0.000 0.162) 0.162 8.517 ( 0.967 -0.000 -0.910) 1.328 ======================= Grid point 106 (40/125) ======================= q-point: ( 0.33 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -8.395 -2.214 2.851) 9.138 1.091 ( 2.644 -0.752 7.353) 7.850 1.356 ( -2.685 2.264 2.053) 4.068 1.491 ( 4.288 0.668 -3.785) 5.759 1.635 ( 0.549 1.329 -0.321) 1.473 2.040 ( 1.203 -1.451 -5.225) 5.554 2.193 ( -1.305 0.066 2.562) 2.876 2.275 ( -0.378 0.096 -1.489) 1.540 2.617 ( -9.385 0.073 1.941) 9.584 2.714 ( -2.942 -1.659 -1.094) 3.550 2.786 ( -2.988 -2.398 0.832) 3.921 2.934 ( 7.225 -0.140 -2.051) 7.512 3.152 ( 7.357 4.539 1.299) 8.742 3.181 ( 2.393 3.603 0.363) 4.341 3.266 ( 1.660 -2.285 -2.345) 3.671 3.486 ( -1.010 -2.830 0.553) 3.055 3.507 ( -8.880 -1.210 -2.756) 9.376 3.793 ( 1.300 1.152 -1.544) 2.324 4.109 ( 1.057 1.566 -2.425) 3.074 4.159 ( 0.701 -0.512 -1.751) 1.954 4.196 ( 1.932 0.292 2.129) 2.890 4.436 ( -2.241 -0.322 1.345) 2.633 4.489 ( -0.204 -0.382 0.843) 0.948 4.574 ( -0.488 -0.023 -1.202) 1.297 5.070 ( -0.898 1.645 -0.930) 2.092 5.286 ( -0.144 -1.525 -1.487) 2.135 6.125 ( -0.501 0.014 3.098) 3.139 6.946 ( 0.022 0.003 -4.108) 4.109 8.382 ( -0.672 -0.042 -0.117) 0.684 8.538 ( 1.379 0.120 -1.262) 1.874 ======================= Grid point 107 (41/125) ======================= q-point: (-0.56 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -2.612 -0.051 2.147) 3.382 1.123 ( 0.712 -0.166 9.113) 9.142 1.281 ( -4.283 0.602 1.439) 4.558 1.523 ( 0.317 0.552 -3.707) 3.761 1.618 ( -0.923 2.200 -0.892) 2.547 2.037 ( -5.337 -1.412 -4.412) 7.067 2.160 ( -1.234 -0.916 -0.411) 1.591 2.270 ( 0.294 -0.070 -1.424) 1.456 2.503 ( -2.704 0.787 2.142) 3.538 2.634 ( -6.121 -2.191 -1.857) 6.761 2.801 ( 0.407 -3.378 2.677) 4.329 3.004 ( 0.309 3.827 -3.465) 5.172 3.190 ( 2.788 3.501 0.996) 4.585 3.218 ( 3.618 1.471 2.703) 4.749 3.317 ( -0.598 -1.418 -1.823) 2.386 3.395 ( -0.694 -4.200 0.802) 4.332 3.521 ( 0.819 0.245 -3.204) 3.317 3.777 ( -1.324 1.127 -1.381) 2.220 4.109 ( 0.460 2.434 -1.310) 2.802 4.119 ( -4.128 0.587 -1.709) 4.506 4.226 ( 1.340 -0.996 2.695) 3.171 4.439 ( 0.923 0.707 -0.838) 1.433 4.502 ( 1.366 -2.024 1.319) 2.775 4.567 ( -0.290 -0.389 -0.855) 0.983 5.009 ( -3.918 2.557 -0.452) 4.701 5.276 ( -2.413 -1.537 -2.271) 3.653 6.105 ( -1.601 0.121 3.193) 3.574 6.947 ( 0.046 -0.001 -4.289) 4.289 8.367 ( -1.101 -0.164 -0.262) 1.144 8.562 ( 1.727 0.662 -1.662) 2.487 ======================= Grid point 108 (42/125) ======================= q-point: (-0.44 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -0.180 7.692 0.966) 7.755 1.093 ( -2.673 7.001 13.078) 15.073 1.227 ( -2.524 -3.916 0.564) 4.693 1.502 ( -2.623 -0.170 -2.637) 3.723 1.569 ( -2.665 2.012 -1.015) 3.490 1.875 ( -12.305 -3.473 -3.221) 13.185 2.204 ( 3.410 -2.131 -2.546) 4.760 2.283 ( 1.071 0.219 -0.657) 1.276 2.449 ( -3.515 2.227 -0.089) 4.162 2.590 ( 0.651 -2.009 -0.266) 2.128 2.827 ( -0.509 -3.432 4.833) 5.950 2.931 ( -3.090 3.650 -3.786) 6.099 3.185 ( -0.791 -0.031 2.065) 2.211 3.262 ( -5.876 -4.182 -3.060) 7.834 3.322 ( 4.313 -0.386 -2.187) 4.851 3.468 ( 5.187 1.699 2.508) 6.007 3.510 ( 1.248 4.007 -0.732) 4.260 3.764 ( 0.686 -0.423 -2.065) 2.217 4.042 ( -3.804 -0.494 -1.521) 4.126 4.091 ( 0.206 3.480 0.076) 3.487 4.256 ( -0.051 -2.421 2.285) 3.329 4.429 ( -0.835 0.895 -0.999) 1.580 4.534 ( 0.362 0.103 -1.416) 1.465 4.599 ( 3.337 -1.750 0.864) 3.866 4.905 ( -5.136 3.056 -0.018) 5.976 5.229 ( -3.836 -1.058 -2.776) 4.852 6.072 ( -1.822 0.281 3.238) 3.726 6.948 ( 0.062 -0.033 -4.505) 4.505 8.348 ( -1.090 -0.282 -0.278) 1.160 8.586 ( 1.839 1.362 -2.234) 3.198 ======================= Grid point 109 (43/125) ======================= q-point: (-0.33 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 2.170 14.173 1.845) 14.456 0.919 ( -8.794 11.285 7.382) 16.099 1.209 ( -0.955 4.082 10.309) 11.129 1.430 ( -4.441 0.520 0.537) 4.504 1.518 ( -1.597 0.597 -1.918) 2.567 1.720 ( -8.492 -5.614 -2.708) 10.533 2.274 ( 2.023 -0.984 -3.615) 4.257 2.308 ( 1.761 -1.915 1.363) 2.937 2.402 ( -1.197 -3.707 0.581) 3.939 2.660 ( 5.659 0.732 -1.520) 5.905 2.848 ( -1.644 -2.008 1.286) 2.897 2.855 ( -1.858 0.232 -1.978) 2.724 3.115 ( -9.295 -2.372 -0.570) 9.609 3.198 ( -0.730 0.104 0.652) 0.984 3.360 ( 0.591 1.076 -4.549) 4.712 3.522 ( 3.069 0.458 4.322) 5.321 3.555 ( 4.611 2.675 -1.181) 5.460 3.795 ( 2.083 0.478 -2.995) 3.679 4.003 ( -1.229 -0.368 -1.742) 2.164 4.075 ( 1.198 2.770 2.877) 4.169 4.241 ( -3.703 -1.806 0.472) 4.147 4.407 ( -0.860 0.676 -0.315) 1.139 4.531 ( -0.114 0.556 -2.478) 2.543 4.676 ( 3.958 -0.385 0.077) 3.978 4.799 ( -3.986 2.826 0.169) 4.889 5.170 ( -3.304 -0.758 -2.543) 4.238 6.042 ( -1.110 0.484 3.059) 3.289 6.950 ( 0.070 -0.121 -4.650) 4.653 8.335 ( -0.666 -0.385 -0.164) 0.786 8.602 ( 1.401 2.068 -3.202) 4.061 ======================= Grid point 110 (44/125) ======================= q-point: (-0.22 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -0.000 15.265 4.009) 15.783 0.669 ( -0.000 15.068 5.773) 16.136 1.124 ( -0.000 12.843 19.660) 23.483 1.393 ( 0.000 -1.434 1.014) 1.757 1.500 ( -0.000 0.421 -2.114) 2.156 1.690 ( 0.000 -6.730 -1.962) 7.010 2.288 ( -0.000 0.200 -2.202) 2.211 2.362 ( 0.000 -4.705 0.695) 4.756 2.444 ( 0.000 -5.929 0.606) 5.960 2.727 ( -0.000 2.624 -1.567) 3.056 2.770 ( -0.000 4.032 -7.719) 8.708 2.898 ( 0.000 -7.021 3.446) 7.821 3.019 ( 0.000 -1.636 1.056) 1.947 3.195 ( 0.000 -0.150 2.099) 2.105 3.352 ( -0.000 1.528 -2.913) 3.289 3.559 ( 0.000 -1.607 1.115) 1.956 3.581 ( -0.000 2.084 -0.971) 2.299 3.807 ( -0.000 1.687 -3.285) 3.693 3.985 ( -0.000 3.092 -2.106) 3.742 4.086 ( -0.000 1.924 6.229) 6.519 4.197 ( 0.000 -2.586 -2.836) 3.838 4.393 ( -0.000 0.771 0.096) 0.777 4.524 ( -0.000 0.933 -3.073) 3.212 4.721 ( -0.000 3.500 -1.894) 3.980 4.734 ( -0.000 0.273 1.243) 1.273 5.144 ( 0.000 -0.852 -1.931) 2.111 6.027 ( -0.000 0.803 2.732) 2.848 6.952 ( 0.000 -0.235 -4.684) 4.690 8.333 ( 0.000 -0.526 0.145) 0.546 8.597 ( -0.000 2.918 -4.027) 4.973 ======================= Grid point 115 (45/125) ======================= q-point: (-0.67 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 1.351 -0.000 1.819) 2.266 1.111 ( -0.026 0.000 5.006) 5.007 1.290 ( -4.697 0.000 3.899) 6.105 1.527 ( -0.443 0.000 -3.916) 3.941 1.637 ( -1.398 0.000 -0.696) 1.562 2.025 ( -5.549 0.000 -4.236) 6.981 2.154 ( -1.808 0.000 -0.688) 1.935 2.269 ( 0.470 -0.000 -1.304) 1.386 2.512 ( -0.806 0.000 3.429) 3.523 2.614 ( -6.785 0.000 -2.664) 7.290 2.774 ( 1.289 -0.000 2.689) 2.982 3.034 ( 2.356 -0.000 -3.408) 4.143 3.232 ( 0.598 -0.000 2.742) 2.806 3.237 ( 0.040 -0.000 -2.176) 2.176 3.284 ( -7.457 0.000 1.902) 7.696 3.363 ( 8.716 -0.000 1.259) 8.806 3.523 ( 2.230 -0.000 -4.204) 4.759 3.786 ( -2.303 0.000 -1.825) 2.939 4.117 ( -4.563 0.000 -0.503) 4.591 4.141 ( 1.738 -0.000 -2.289) 2.874 4.212 ( -0.537 0.000 2.993) 3.040 4.455 ( 4.325 -0.000 0.372) 4.341 4.475 ( -1.074 0.000 0.328) 1.123 4.564 ( -0.621 0.000 -0.951) 1.136 5.032 ( -3.937 0.000 -1.159) 4.104 5.261 ( -2.151 0.000 -1.651) 2.711 6.106 ( -1.571 0.000 3.217) 3.581 6.947 ( 0.041 -0.000 -4.313) 4.313 8.365 ( -1.121 0.000 -0.342) 1.171 8.567 ( 1.869 -0.000 -1.727) 2.545 ======================= Grid point 117 (46/125) ======================= q-point: (-0.56 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 8.248 7.511 -0.906) 11.192 1.115 ( 0.139 -4.394 5.967) 7.412 1.199 ( -5.227 1.657 5.217) 7.569 1.493 ( -3.357 -0.507 -3.652) 4.986 1.590 ( -3.275 0.638 -0.958) 3.471 1.833 ( -13.586 -1.611 -2.693) 13.944 2.182 ( 3.205 -0.704 -2.291) 4.002 2.288 ( 1.270 0.215 -0.957) 1.605 2.478 ( -7.545 0.928 -2.595) 8.033 2.568 ( 4.890 -0.574 1.108) 5.046 2.796 ( 0.078 -0.869 6.139) 6.201 2.972 ( -5.733 1.455 -0.284) 5.921 3.183 ( -1.075 0.139 -1.086) 1.534 3.212 ( -3.808 -2.136 -4.699) 6.415 3.317 ( 3.752 -0.151 -1.148) 3.927 3.492 ( 5.684 0.983 4.955) 7.604 3.563 ( 2.876 2.237 -2.696) 4.533 3.749 ( -0.814 -1.068 -2.530) 2.864 4.028 ( -5.101 -0.710 -0.907) 5.230 4.152 ( 0.865 3.762 -0.175) 3.865 4.211 ( -0.526 -3.084 3.417) 4.633 4.447 ( -1.364 0.937 -0.298) 1.682 4.542 ( 2.351 0.993 -1.058) 2.763 4.567 ( 2.777 -2.095 -0.025) 3.479 4.942 ( -5.396 1.427 -1.050) 5.679 5.212 ( -3.591 -0.794 -1.941) 4.159 6.074 ( -1.815 0.072 3.342) 3.804 6.948 ( 0.039 -0.008 -4.583) 4.583 8.346 ( -1.089 -0.091 -0.510) 1.206 8.600 ( 1.928 0.429 -2.311) 3.040 ======================= Grid point 118 (47/125) ======================= q-point: (-0.44 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 5.284 15.006 -0.712) 15.925 1.066 ( -6.348 7.119 5.791) 11.158 1.205 ( 4.407 -4.134 5.776) 8.359 1.425 ( -4.920 -1.097 -1.722) 5.327 1.530 ( -2.387 0.802 -1.553) 2.959 1.646 ( -9.086 -3.727 -2.500) 10.134 2.247 ( 2.600 -1.722 -1.722) 3.562 2.303 ( 0.737 0.422 -0.437) 0.955 2.347 ( -6.457 -2.946 0.131) 7.098 2.680 ( 7.852 1.669 -1.091) 8.101 2.790 ( -1.323 -2.528 7.781) 8.288 2.897 ( -2.011 2.037 -2.923) 4.091 3.092 ( -8.343 -0.744 -4.012) 9.288 3.195 ( -0.095 -0.278 -1.808) 1.832 3.366 ( 1.466 -0.025 -4.747) 4.968 3.538 ( 1.456 1.144 6.617) 6.871 3.602 ( 3.804 3.011 -1.321) 5.028 3.786 ( 2.694 -1.404 -3.894) 4.939 3.968 ( -2.836 -2.710 -0.527) 3.958 4.131 ( 0.372 3.462 3.475) 4.920 4.217 ( -1.388 -1.273 1.578) 2.457 4.418 ( -1.023 0.675 -0.538) 1.339 4.542 ( 0.045 0.747 -1.367) 1.559 4.662 ( 4.907 -1.114 -0.352) 5.044 4.835 ( -5.090 1.706 -0.995) 5.460 5.156 ( -3.125 -0.808 -1.901) 3.746 6.046 ( -1.149 0.130 3.348) 3.542 6.948 ( 0.032 -0.046 -4.784) 4.785 8.331 ( -0.649 -0.173 -0.586) 0.891 8.624 ( 1.334 0.861 -3.001) 3.395 ======================= Grid point 119 (48/125) ======================= q-point: (-0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -0.000 16.285 0.610) 16.296 0.881 ( -0.000 11.869 3.646) 12.416 1.260 ( -0.000 4.198 9.863) 10.719 1.370 ( 0.000 -1.377 0.666) 1.530 1.506 ( -0.000 0.305 -2.192) 2.213 1.596 ( 0.000 -5.163 -2.042) 5.552 2.286 ( 0.000 -1.530 -3.112) 3.468 2.311 ( 0.000 -0.898 1.614) 1.847 2.334 ( 0.000 -7.298 1.337) 7.420 2.777 ( -0.000 3.136 -2.243) 3.856 2.801 ( 0.000 -4.027 5.967) 7.199 2.836 ( -0.000 3.342 -4.947) 5.970 2.998 ( 0.000 -1.277 -1.661) 2.096 3.195 ( -0.000 0.110 -0.543) 0.554 3.373 ( -0.000 0.875 -5.676) 5.743 3.548 ( -0.000 0.052 5.463) 5.463 3.618 ( -0.000 2.631 -0.918) 2.787 3.820 ( 0.000 -0.039 -4.933) 4.933 3.974 ( 0.000 -3.813 -0.846) 3.906 4.119 ( -0.000 2.104 6.977) 7.288 4.189 ( -0.000 1.394 -0.697) 1.559 4.404 ( -0.000 0.643 -0.361) 0.738 4.537 ( -0.000 0.768 -2.035) 2.175 4.738 ( -0.000 0.200 0.982) 1.002 4.753 ( -0.000 0.925 -2.563) 2.724 5.131 ( 0.000 -0.720 -1.653) 1.803 6.035 ( -0.000 0.231 3.178) 3.187 6.949 ( 0.000 -0.103 -4.809) 4.810 8.327 ( 0.000 -0.257 -0.486) 0.550 8.629 ( -0.000 1.326 -3.580) 3.818 ======================= Grid point 126 (49/125) ======================= q-point: (-0.56 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -2.210 0.000 3.067) 3.780 1.092 ( 12.208 -0.000 -4.899) 13.154 1.135 ( -3.043 0.000 10.295) 10.735 1.413 ( -4.855 0.000 -2.729) 5.570 1.537 ( -2.649 0.000 -1.483) 3.036 1.615 ( -9.189 0.000 -2.561) 9.539 2.233 ( 2.482 -0.000 -1.209) 2.760 2.308 ( 0.777 -0.000 -0.937) 1.217 2.323 ( -8.638 0.000 -0.441) 8.649 2.698 ( 8.590 -0.000 -1.088) 8.659 2.770 ( -2.130 0.000 9.858) 10.085 2.913 ( -1.000 0.000 -2.033) 2.265 3.087 ( -8.521 0.000 -5.677) 10.239 3.193 ( 0.578 -0.000 -2.853) 2.911 3.365 ( 1.762 -0.000 -4.109) 4.471 3.548 ( 0.916 -0.000 6.904) 6.965 3.631 ( 2.924 -0.000 -1.133) 3.136 3.769 ( 3.327 -0.000 -4.188) 5.348 3.944 ( -3.739 0.000 -0.023) 3.739 4.164 ( -1.617 0.000 6.767) 6.957 4.203 ( 1.355 -0.000 -1.582) 2.083 4.424 ( -1.254 0.000 -0.514) 1.355 4.549 ( -0.192 0.000 -0.413) 0.456 4.652 ( 5.639 -0.000 -0.884) 5.708 4.849 ( -5.713 0.000 -1.399) 5.881 5.149 ( -2.872 0.000 -1.616) 3.295 6.047 ( -1.175 0.000 3.458) 3.653 6.948 ( 0.021 -0.000 -4.842) 4.842 8.330 ( -0.642 0.000 -0.719) 0.964 8.631 ( 1.289 -0.000 -2.893) 3.167 ======================= Grid point 128 (50/125) ======================= q-point: (-0.44 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -0.000 4.747 2.912) 5.569 1.058 ( -0.000 11.065 6.039) 12.606 1.254 ( 0.000 -4.001 -2.542) 4.740 1.354 ( 0.000 -0.607 0.291) 0.673 1.509 ( -0.000 0.139 -2.180) 2.185 1.539 ( 0.000 -1.948 -2.470) 3.146 2.247 ( 0.000 -3.270 1.978) 3.821 2.260 ( 0.000 -1.008 -0.769) 1.268 2.313 ( -0.000 0.296 -0.758) 0.814 2.754 ( 0.000 -1.572 9.224) 9.357 2.812 ( -0.000 1.204 -2.525) 2.797 2.895 ( -0.000 3.259 -3.231) 4.590 2.975 ( 0.000 -1.684 -4.337) 4.652 3.197 ( -0.000 0.153 -2.668) 2.672 3.380 ( -0.000 0.115 -5.437) 5.438 3.552 ( -0.000 0.230 6.507) 6.511 3.653 ( -0.000 1.434 -0.515) 1.523 3.813 ( 0.000 -0.525 -6.350) 6.372 3.915 ( 0.000 -2.540 2.056) 3.268 4.144 ( -0.000 0.899 7.426) 7.480 4.212 ( -0.000 0.966 -1.310) 1.628 4.411 ( -0.000 0.242 -0.680) 0.722 4.546 ( -0.000 0.366 -0.584) 0.689 4.740 ( -0.000 0.068 0.814) 0.816 4.758 ( -0.000 0.056 -3.160) 3.160 5.123 ( 0.000 -0.275 -1.481) 1.506 6.037 ( -0.000 0.030 3.458) 3.458 6.948 ( 0.000 -0.028 -4.924) 4.924 8.324 ( 0.000 -0.081 -0.767) 0.771 8.641 ( -0.000 0.371 -3.195) 3.217 ======================= Grid point 170 (51/125) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 0.000 0.000 13.473) 13.473 0.843 ( 0.000 0.000 20.272) 20.272 1.411 ( 0.000 0.000 28.307) 28.307 1.418 ( 0.000 0.000 -4.512) 4.512 1.459 ( 0.000 0.000 1.958) 1.958 1.757 ( 0.000 0.000 -4.271) 4.271 2.262 ( 0.000 0.000 -2.269) 2.269 2.395 ( 0.000 0.000 -3.528) 3.528 2.500 ( 0.000 0.000 1.494) 1.494 2.512 ( 0.000 0.000 -6.423) 6.423 2.712 ( 0.000 0.000 -1.668) 1.668 3.086 ( 0.000 0.000 2.222) 2.222 3.135 ( 0.000 0.000 -1.176) 1.176 3.194 ( 0.000 0.000 2.625) 2.625 3.348 ( 0.000 0.000 -2.648) 2.648 3.475 ( 0.000 0.000 -9.670) 9.670 3.537 ( 0.000 0.000 0.066) 0.066 3.719 ( 0.000 0.000 -2.162) 2.162 3.825 ( 0.000 0.000 0.418) 0.418 4.128 ( 0.000 0.000 -5.964) 5.964 4.187 ( 0.000 0.000 6.565) 6.565 4.393 ( 0.000 0.000 0.705) 0.705 4.570 ( 0.000 0.000 3.971) 3.971 4.619 ( 0.000 0.000 2.057) 2.057 4.775 ( 0.000 0.000 2.808) 2.808 5.096 ( 0.000 0.000 -3.642) 3.642 6.100 ( 0.000 0.000 6.043) 6.043 6.813 ( 0.000 0.000 -8.488) 8.488 8.397 ( 0.000 0.000 2.090) 2.090 8.489 ( 0.000 0.000 -0.165) 0.165 ======================= Grid point 171 (52/125) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 12.512 -1.200 9.801) 15.939 0.889 ( 6.502 1.560 17.000) 18.268 1.426 ( 0.857 -0.336 12.612) 12.646 1.446 ( 2.085 -1.968 6.336) 6.955 1.467 ( 0.525 -1.030 5.008) 5.140 1.785 ( 3.903 1.880 -4.617) 6.331 2.248 ( -0.781 1.935 -2.416) 3.192 2.361 ( -3.069 0.511 -1.654) 3.523 2.404 ( -4.287 -1.933 -1.913) 5.077 2.624 ( 5.124 -0.675 -3.246) 6.103 2.680 ( -1.748 0.566 -1.480) 2.359 3.120 ( 0.096 4.058 0.034) 4.060 3.176 ( 7.299 1.274 0.522) 7.428 3.198 ( 1.931 0.955 1.390) 2.564 3.299 ( -4.184 -1.236 -1.595) 4.646 3.447 ( -3.648 -1.383 -6.804) 7.844 3.522 ( -2.532 -0.574 -0.597) 2.663 3.717 ( -0.326 -0.088 -2.882) 2.902 3.856 ( 1.777 -3.190 -0.463) 3.681 4.108 ( -2.042 0.103 -5.314) 5.694 4.198 ( 0.611 -1.020 4.955) 5.096 4.416 ( 2.234 0.074 0.157) 2.240 4.574 ( 1.760 3.184 3.313) 4.920 4.635 ( -0.073 -2.746 2.145) 3.485 4.798 ( 2.780 -0.168 2.736) 3.904 5.109 ( 1.554 -0.081 -3.292) 3.641 6.114 ( 1.390 -0.328 5.874) 6.045 6.814 ( 0.153 0.079 -8.319) 8.320 8.394 ( 0.171 0.989 1.989) 2.228 8.493 ( -0.145 -1.094 -0.453) 1.193 ======================= Grid point 172 (53/125) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 9.851 6.166 10.712) 15.805 1.063 ( 9.661 -4.033 7.431) 12.838 1.411 ( -3.219 0.749 6.406) 7.208 1.481 ( 1.984 -0.473 -1.524) 2.547 1.516 ( 1.294 -3.112 12.792) 13.228 1.859 ( 5.321 0.935 -5.221) 7.513 2.217 ( 0.371 3.562 -2.302) 4.257 2.308 ( -2.151 0.277 0.602) 2.250 2.398 ( 1.598 -1.797 -1.749) 2.973 2.649 ( 1.437 1.450 -0.596) 2.127 2.716 ( 2.585 -2.579 -2.941) 4.688 3.070 ( -0.885 6.091 2.339) 6.585 3.180 ( -1.872 -1.952 -2.161) 3.462 3.247 ( -4.583 -2.417 1.239) 5.327 3.299 ( 3.688 4.258 -4.799) 7.400 3.431 ( 1.591 -0.200 -4.274) 4.564 3.454 ( -3.814 -3.644 2.137) 5.691 3.715 ( 0.374 0.175 -2.819) 2.849 3.920 ( 2.414 -3.034 -1.628) 4.205 4.070 ( -2.004 -0.270 -4.493) 4.927 4.217 ( 0.315 -1.807 2.949) 3.473 4.458 ( 2.530 0.473 -0.356) 2.598 4.570 ( 0.288 3.042 2.025) 3.666 4.637 ( -1.471 -0.851 1.961) 2.595 4.877 ( 5.503 -0.636 2.337) 6.012 5.153 ( 2.997 -0.716 -2.866) 4.208 6.149 ( 2.061 -0.408 5.534) 5.920 6.817 ( 0.262 0.097 -7.922) 7.927 8.390 ( 0.402 1.121 1.590) 1.986 8.498 ( -0.348 -1.202 -0.969) 1.583 ======================= Grid point 173 (54/125) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 8.866 7.467 7.578) 13.849 1.230 ( 5.982 -3.843 4.926) 8.650 1.319 ( -6.922 -1.924 4.750) 8.612 1.520 ( -1.882 0.899 7.782) 8.057 1.520 ( 1.977 0.014 -1.638) 2.568 1.933 ( 2.534 -1.207 -5.824) 6.465 2.218 ( 2.620 3.346 -0.428) 4.272 2.279 ( -1.252 0.126 1.589) 2.027 2.472 ( 5.340 -0.199 -2.334) 5.831 2.705 ( 5.980 1.823 -0.058) 6.252 2.786 ( 3.471 -3.565 -1.886) 5.321 3.016 ( -0.550 4.038 3.434) 5.329 3.129 ( -8.422 -3.859 1.286) 9.353 3.162 ( -5.318 -1.818 -2.952) 6.349 3.293 ( -0.211 2.898 -3.564) 4.598 3.349 ( -3.406 0.092 -4.389) 5.556 3.575 ( 6.989 -0.716 -0.007) 7.026 3.729 ( 1.012 -0.682 -1.218) 1.724 3.979 ( 2.019 -1.603 -2.328) 3.474 4.047 ( -1.268 -1.158 -4.251) 4.585 4.237 ( 0.357 -1.724 2.826) 3.329 4.487 ( 1.495 1.671 0.556) 2.310 4.546 ( -0.366 1.559 0.012) 1.601 4.599 ( -2.765 0.621 1.831) 3.374 4.977 ( 4.840 -0.472 1.707) 5.154 5.214 ( 2.888 -0.948 -2.948) 4.234 6.186 ( 1.759 -0.294 5.246) 5.541 6.822 ( 0.252 0.063 -7.509) 7.513 8.390 ( 0.450 0.778 1.046) 1.379 8.499 ( -0.388 -0.784 -1.380) 1.634 ======================= Grid point 174 (55/125) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 7.029 6.760 5.879) 11.387 1.215 ( -6.936 -4.563 4.082) 9.252 1.346 ( 3.830 -2.421 0.594) 4.570 1.458 ( -3.045 1.772 8.910) 9.582 1.545 ( 0.752 0.040 -1.885) 2.030 1.962 ( 0.260 -0.528 -6.136) 6.164 2.242 ( 1.860 1.413 1.264) 2.656 2.260 ( -1.065 -0.341 1.586) 1.941 2.558 ( 3.349 0.186 -3.670) 4.972 2.802 ( 6.121 1.415 0.061) 6.283 2.902 ( 7.120 0.372 -1.207) 7.231 2.980 ( -4.870 1.410 1.655) 5.334 2.998 ( -4.675 -4.666 3.812) 7.626 3.061 ( -6.701 -0.276 -1.219) 6.817 3.273 ( -0.348 0.088 -1.751) 1.788 3.327 ( 0.133 0.753 -9.943) 9.972 3.657 ( 2.372 0.785 0.568) 2.562 3.755 ( 0.776 -0.949 0.249) 1.251 4.004 ( 0.063 -0.485 -2.277) 2.329 4.049 ( 0.332 -0.776 -4.665) 4.741 4.254 ( 0.309 -0.839 3.333) 3.451 4.491 ( 0.995 1.447 1.605) 2.379 4.542 ( -1.451 0.051 -0.425) 1.513 4.544 ( -0.842 0.503 0.516) 1.108 5.040 ( 1.836 -0.144 1.347) 2.282 5.257 ( 1.157 -0.413 -3.161) 3.392 6.210 ( 0.683 -0.103 5.093) 5.140 6.824 ( 0.104 0.020 -7.252) 7.253 8.392 ( 0.199 0.273 0.683) 0.762 8.498 ( -0.171 -0.260 -1.602) 1.633 ======================= Grid point 180 (56/125) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 10.757 -0.000 5.496) 12.080 1.034 ( 9.368 -0.000 11.828) 15.088 1.422 ( -5.167 0.000 3.745) 6.382 1.465 ( 3.089 -0.000 21.548) 21.768 1.490 ( 3.319 -0.000 -3.384) 4.740 1.866 ( 3.854 -0.000 -5.542) 6.751 2.249 ( 0.051 -0.000 -0.989) 0.991 2.312 ( -2.153 0.000 -0.203) 2.162 2.379 ( 2.759 -0.000 -2.886) 3.993 2.663 ( 0.524 -0.000 -0.807) 0.963 2.694 ( 3.038 -0.000 -2.869) 4.179 3.132 ( -0.328 0.000 -2.722) 2.741 3.179 ( -6.288 0.000 0.517) 6.309 3.200 ( -2.619 0.000 4.122) 4.883 3.368 ( 10.377 -0.000 -0.133) 10.378 3.374 ( -2.816 0.000 -6.143) 6.758 3.444 ( -5.722 0.000 -1.849) 6.014 3.721 ( 0.464 -0.000 -4.185) 4.211 3.892 ( 3.546 -0.000 -1.086) 3.709 4.069 ( -2.325 0.000 -5.782) 6.232 4.204 ( 0.623 -0.000 4.120) 4.167 4.461 ( 2.643 -0.000 -0.560) 2.702 4.608 ( -1.291 0.000 2.124) 2.485 4.616 ( 0.378 -0.000 2.938) 2.962 4.873 ( 5.628 -0.000 2.182) 6.036 5.146 ( 2.733 -0.000 -2.445) 3.667 6.145 ( 2.150 -0.000 5.614) 6.012 6.818 ( 0.237 -0.000 -7.924) 7.928 8.400 ( 0.152 -0.000 1.635) 1.642 8.487 ( -0.055 0.000 -0.520) 0.523 ======================= Grid point 181 (57/125) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 5.435 1.052 4.963) 7.434 1.202 ( 9.221 0.477 6.772) 11.450 1.289 ( -9.672 -1.300 4.386) 10.699 1.512 ( 1.469 0.101 12.438) 12.525 1.546 ( 2.557 0.754 -1.920) 3.285 1.909 ( 1.019 -1.233 -5.364) 5.598 2.254 ( 0.869 1.133 0.327) 1.465 2.288 ( -0.670 0.708 0.774) 1.245 2.474 ( 6.888 0.211 -3.536) 7.746 2.721 ( 6.410 0.332 0.367) 6.429 2.745 ( 2.887 -1.420 -1.281) 3.463 3.063 ( -5.210 1.552 0.633) 5.473 3.088 ( -7.758 -1.353 -0.036) 7.875 3.144 ( -1.635 -0.355 -0.777) 1.845 3.323 ( -5.901 0.348 -0.465) 5.929 3.356 ( 0.296 1.089 -4.913) 5.041 3.554 ( 8.743 -1.276 -2.064) 9.074 3.721 ( -0.763 -0.383 -3.095) 3.210 3.965 ( 4.102 -0.325 -1.942) 4.550 4.037 ( -1.170 -0.254 -4.737) 4.886 4.219 ( 0.817 -0.575 3.350) 3.496 4.502 ( 1.985 0.352 -0.616) 2.108 4.570 ( -1.942 1.247 1.327) 2.662 4.601 ( -2.414 -0.280 2.340) 3.374 4.975 ( 5.349 0.019 1.251) 5.494 5.200 ( 2.830 -0.658 -2.001) 3.528 6.183 ( 1.900 -0.128 5.293) 5.625 6.822 ( 0.215 0.025 -7.508) 7.511 8.400 ( 0.044 0.385 1.157) 1.220 8.489 ( 0.053 -0.396 -0.963) 1.043 ======================= Grid point 182 (58/125) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -10.206 -4.496 5.241) 12.322 1.183 ( 2.807 -0.361 3.859) 4.785 1.341 ( 7.234 1.659 2.979) 7.997 1.495 ( -2.027 2.236 8.318) 8.849 1.566 ( 1.578 2.436 -2.387) 3.758 1.935 ( 0.174 -2.450 -5.270) 5.814 2.257 ( -0.338 0.301 0.015) 0.452 2.269 ( -0.133 1.381 2.981) 3.288 2.576 ( 4.521 1.736 -4.288) 6.468 2.808 ( 4.589 -0.407 0.197) 4.611 2.865 ( 2.110 -3.806 3.409) 5.528 2.956 ( -7.831 -2.913 0.757) 8.389 2.969 ( -0.544 0.905 -2.152) 2.397 3.116 ( 0.381 4.539 -0.449) 4.577 3.257 ( -1.958 -1.524 -1.630) 2.969 3.351 ( 0.019 1.671 -7.613) 7.794 3.659 ( 0.527 -0.004 -0.620) 0.814 3.721 ( 1.063 -3.076 -0.959) 3.392 4.017 ( 1.858 1.593 -2.503) 3.500 4.045 ( 2.305 0.099 -3.650) 4.318 4.240 ( 0.919 -0.821 3.167) 3.398 4.514 ( -0.196 1.380 1.616) 2.135 4.540 ( -1.269 -0.170 -1.399) 1.897 4.547 ( -2.603 -0.169 1.723) 3.127 5.043 ( 2.374 0.407 0.848) 2.553 5.245 ( 1.389 -0.916 -2.384) 2.907 6.209 ( 0.838 -0.081 5.106) 5.175 6.825 ( 0.071 0.012 -7.254) 7.254 8.396 ( -0.247 0.195 0.743) 0.807 8.494 ( 0.262 -0.193 -1.431) 1.468 ======================= Grid point 183 (59/125) ======================= q-point: (-0.56 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -8.732 -7.323 6.442) 13.091 1.235 ( 2.332 -2.042 2.823) 4.192 1.394 ( -0.660 3.647 -0.614) 3.756 1.462 ( 2.122 1.540 7.955) 8.376 1.565 ( 0.582 2.546 -0.847) 2.746 1.949 ( -0.415 -1.787 -6.136) 6.404 2.226 ( -3.116 -0.608 0.194) 3.181 2.272 ( 1.099 1.125 3.029) 3.413 2.576 ( -2.677 2.533 -2.876) 4.675 2.765 ( -7.789 -3.133 0.782) 8.432 2.866 ( -5.008 -4.263 -0.886) 6.636 2.925 ( 4.043 -2.602 1.671) 5.090 3.094 ( 9.472 5.547 1.052) 11.028 3.109 ( 4.938 4.642 -0.219) 6.781 3.253 ( -0.542 -1.857 -2.611) 3.249 3.332 ( -0.814 0.781 -9.470) 9.537 3.623 ( -4.477 -3.485 2.143) 6.065 3.758 ( 0.402 -0.147 -0.465) 0.632 4.029 ( 1.039 2.009 -2.337) 3.252 4.074 ( 1.653 2.476 -3.743) 4.783 4.260 ( 0.881 -0.098 3.251) 3.370 4.474 ( -2.822 -0.554 1.497) 3.243 4.528 ( 0.767 -1.352 1.413) 2.101 4.541 ( -0.116 -0.118 -1.728) 1.735 5.048 ( -1.282 0.776 0.975) 1.788 5.256 ( -0.883 -0.499 -2.987) 3.154 6.211 ( -0.515 0.071 5.092) 5.118 6.824 ( -0.141 -0.020 -7.261) 7.262 8.389 ( -0.634 -0.220 0.613) 0.909 8.501 ( 0.582 0.201 -1.769) 1.873 ======================= Grid point 184 (60/125) ======================= q-point: (-0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -7.870 -7.205 8.473) 13.625 1.275 ( -2.496 -0.344 -0.297) 2.537 1.343 ( 1.705 2.416 7.859) 8.397 1.489 ( 0.036 -1.101 -0.335) 1.151 1.555 ( 0.862 2.702 2.931) 4.079 1.935 ( -3.349 -0.920 -6.704) 7.550 2.164 ( -4.548 -3.232 -0.992) 5.667 2.288 ( 1.689 1.130 3.172) 3.767 2.489 ( -4.008 2.088 -1.028) 4.635 2.667 ( -5.700 -2.928 0.177) 6.411 2.829 ( -1.957 0.861 -3.689) 4.264 2.966 ( -0.199 -1.428 4.475) 4.701 3.172 ( 4.791 0.139 -1.466) 5.012 3.212 ( 5.847 5.285 -0.353) 7.890 3.263 ( 1.215 -0.243 -3.147) 3.382 3.337 ( 1.935 -1.573 -5.621) 6.150 3.565 ( -4.583 -1.924 2.163) 5.421 3.742 ( -1.251 0.847 -0.606) 1.627 4.013 ( -0.739 2.760 -2.585) 3.853 4.074 ( 0.859 2.223 -2.212) 3.252 4.269 ( 0.905 2.123 2.264) 3.233 4.451 ( -1.389 -2.556 1.204) 3.148 4.528 ( -0.973 -0.828 -1.252) 1.789 4.580 ( 2.577 -1.863 1.123) 3.372 4.990 ( -4.249 1.133 1.446) 4.629 5.223 ( -2.856 0.141 -3.348) 4.403 6.191 ( -1.574 0.287 5.209) 5.449 6.820 ( -0.308 -0.074 -7.524) 7.531 8.379 ( -0.854 -0.706 0.845) 1.393 8.510 ( 0.814 0.675 -1.921) 2.193 ======================= Grid point 185 (61/125) ======================= q-point: (-0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -7.239 -5.001 11.860) 14.767 1.142 ( -8.579 5.477 3.891) 10.897 1.400 ( 2.628 -0.842 6.804) 7.343 1.478 ( -1.688 -0.914 -3.445) 3.943 1.551 ( -0.315 1.047 7.943) 8.018 1.835 ( -8.210 -2.221 -4.738) 9.736 2.156 ( 0.264 -3.941 -3.809) 5.487 2.313 ( 2.180 1.033 2.712) 3.629 2.424 ( -1.131 1.652 -0.486) 2.060 2.622 ( -1.657 -1.992 -0.095) 2.593 2.769 ( -2.523 3.904 -3.668) 5.921 2.985 ( 0.004 -4.272 4.339) 6.089 3.212 ( -1.135 -2.926 -8.641) 9.193 3.226 ( -0.105 1.523 0.160) 1.535 3.282 ( -1.784 -0.353 0.321) 1.847 3.412 ( 4.786 -0.664 -2.150) 5.289 3.522 ( 1.982 4.006 2.739) 5.242 3.721 ( -0.161 0.618 -1.999) 2.099 3.971 ( -1.142 3.332 -1.854) 3.980 4.079 ( 1.270 0.903 -1.208) 1.972 4.259 ( 0.362 3.378 1.032) 3.551 4.442 ( -1.999 -1.717 0.462) 2.676 4.525 ( -0.872 -2.416 0.346) 2.592 4.636 ( 2.345 -0.995 0.923) 2.709 4.893 ( -5.286 1.357 2.089) 5.844 5.163 ( -3.421 0.429 -3.374) 4.824 6.156 ( -1.877 0.524 5.402) 5.743 6.815 ( -0.325 -0.148 -7.934) 7.942 8.371 ( -0.753 -1.186 1.353) 1.950 8.518 ( 0.771 1.222 -1.868) 2.361 ======================= Grid point 186 (62/125) ======================= q-point: (-0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -4.453 -1.485 14.868) 15.592 0.914 ( -10.941 5.799 9.115) 15.376 1.423 ( -0.261 -0.607 1.618) 1.748 1.456 ( -1.033 0.053 -0.448) 1.127 1.519 ( -1.343 3.087 15.811) 16.165 1.733 ( -5.416 -4.394 -3.624) 7.860 2.207 ( 1.756 -2.919 -4.164) 5.380 2.353 ( 2.606 -0.213 0.665) 2.698 2.435 ( 3.505 1.082 -0.390) 3.689 2.624 ( -0.961 -0.866 -2.505) 2.820 2.691 ( -2.313 2.769 -2.781) 4.555 3.026 ( -0.124 -6.267 3.364) 7.114 3.145 ( -7.808 -2.966 -1.310) 8.455 3.209 ( -0.022 2.241 -1.048) 2.474 3.271 ( -0.210 -4.452 -4.327) 6.212 3.491 ( 4.926 3.226 -1.351) 6.041 3.548 ( 2.478 3.119 0.814) 4.066 3.725 ( 0.952 0.811 -2.731) 3.004 3.924 ( -0.787 4.583 -1.351) 4.842 4.108 ( 2.434 0.293 -1.674) 2.968 4.228 ( -1.109 2.801 2.496) 3.912 4.412 ( -1.946 -0.403 0.209) 1.998 4.524 ( -1.621 -2.974 1.847) 3.857 4.669 ( 1.231 1.274 0.674) 1.895 4.805 ( -3.316 0.714 2.611) 4.280 5.110 ( -2.059 0.048 -3.337) 3.921 6.123 ( -1.276 0.701 5.635) 5.820 6.812 ( -0.189 -0.197 -8.314) 8.318 8.372 ( -0.390 -1.565 1.888) 2.483 8.517 ( 0.423 1.722 -1.553) 2.357 ======================= Grid point 187 (63/125) ======================= q-point: (-0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -0.000 7.452 11.640) 13.821 0.803 ( 0.000 -3.539 19.622) 19.939 1.419 ( -0.000 0.057 -4.111) 4.111 1.451 ( 0.000 -0.928 1.465) 1.734 1.467 ( -0.000 5.678 24.513) 25.162 1.722 ( 0.000 -4.345 -3.780) 5.759 2.243 ( 0.000 -2.068 -3.206) 3.815 2.386 ( 0.000 -0.950 -1.977) 2.194 2.502 ( 0.000 -0.275 1.115) 1.149 2.550 ( -0.000 4.380 -5.967) 7.401 2.692 ( 0.000 -1.885 -1.684) 2.527 3.063 ( 0.000 -3.895 2.475) 4.615 3.089 ( 0.000 -4.277 0.963) 4.384 3.194 ( -0.000 1.318 -0.174) 1.330 3.314 ( 0.000 -4.896 -5.311) 7.223 3.515 ( -0.000 4.853 -3.696) 6.101 3.544 ( -0.000 0.905 0.006) 0.905 3.729 ( -0.000 1.024 -2.482) 2.685 3.876 ( -0.000 5.305 -0.755) 5.358 4.134 ( -0.000 0.831 -4.990) 5.059 4.195 ( -0.000 1.034 6.398) 6.481 4.394 ( -0.000 0.039 0.511) 0.513 4.530 ( 0.000 -3.231 2.877) 4.327 4.659 ( -0.000 3.115 1.176) 3.330 4.775 ( 0.000 -0.025 2.750) 2.750 5.094 ( 0.000 -0.243 -3.506) 3.514 6.106 ( -0.000 0.650 5.854) 5.890 6.812 ( 0.000 -0.170 -8.477) 8.479 8.381 ( 0.000 -1.614 2.131) 2.674 8.506 ( -0.000 1.817 -0.957) 2.054 ======================= Grid point 190 (64/125) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -11.058 0.000 5.227) 12.231 1.172 ( 1.642 -0.000 4.150) 4.463 1.359 ( 7.374 -0.000 2.279) 7.718 1.514 ( -1.443 0.000 8.282) 8.407 1.593 ( 1.863 -0.000 -2.099) 2.806 1.910 ( 0.368 -0.000 -4.630) 4.644 2.260 ( -0.699 0.000 -0.201) 0.728 2.281 ( -0.335 0.000 3.380) 3.396 2.593 ( 5.502 -0.000 -4.607) 7.176 2.802 ( 4.765 -0.000 0.552) 4.797 2.831 ( -1.283 0.000 4.174) 4.367 2.931 ( -8.770 0.000 0.439) 8.781 2.980 ( 2.807 -0.000 -3.392) 4.403 3.157 ( 1.724 -0.000 -1.544) 2.314 3.241 ( -2.783 0.000 -0.643) 2.857 3.365 ( -0.308 0.000 -6.326) 6.333 3.665 ( -4.922 0.000 -0.553) 4.953 3.685 ( 6.137 -0.000 -2.452) 6.609 4.033 ( 0.806 -0.000 -3.313) 3.409 4.046 ( 4.721 -0.000 -2.242) 5.226 4.233 ( 0.990 -0.000 3.042) 3.199 4.527 ( 0.079 -0.000 1.398) 1.400 4.538 ( -1.231 0.000 -1.828) 2.204 4.543 ( -3.953 0.000 2.395) 4.622 5.047 ( 2.586 -0.000 0.334) 2.608 5.236 ( 1.493 -0.000 -1.735) 2.288 6.208 ( 0.902 -0.000 5.114) 5.193 6.825 ( 0.058 -0.000 -7.257) 7.257 8.398 ( -0.445 0.000 0.766) 0.885 8.492 ( 0.459 -0.000 -1.356) 1.431 ======================= Grid point 191 (65/125) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -8.392 -2.842 5.878) 10.633 1.194 ( 0.262 -1.987 2.868) 3.499 1.444 ( 1.786 2.281 0.591) 2.957 1.476 ( -0.955 0.051 5.585) 5.667 1.605 ( 0.439 1.706 -1.739) 2.475 1.923 ( 0.277 -1.073 -5.152) 5.270 2.222 ( -3.899 -0.097 -0.505) 3.933 2.287 ( 1.111 0.632 4.255) 4.442 2.629 ( -1.816 3.873 -2.488) 4.949 2.710 ( -7.665 -3.846 2.204) 8.854 2.803 ( -4.709 -2.566 0.209) 5.367 2.904 ( 5.228 -0.552 -0.075) 5.257 3.144 ( 10.477 1.702 -3.042) 11.042 3.187 ( 3.737 3.769 0.584) 5.340 3.226 ( 0.376 -1.545 -1.179) 1.980 3.341 ( -2.332 0.308 -9.243) 9.537 3.571 ( -6.003 -2.386 3.692) 7.440 3.756 ( 1.707 -0.027 -1.788) 2.472 4.054 ( 1.660 0.999 -2.399) 3.083 4.110 ( 2.463 1.479 -2.211) 3.625 4.254 ( 1.348 -0.414 2.899) 3.224 4.474 ( -3.228 0.355 1.914) 3.769 4.507 ( -1.076 -1.125 0.579) 1.661 4.540 ( -0.041 -0.080 -1.718) 1.721 5.059 ( -1.000 0.512 0.169) 1.136 5.247 ( -0.643 -0.457 -2.241) 2.376 6.212 ( -0.409 0.023 5.098) 5.114 6.824 ( -0.166 -0.008 -7.272) 7.274 8.386 ( -0.888 -0.083 0.566) 1.057 8.503 ( 0.815 0.073 -1.863) 2.035 ======================= Grid point 192 (66/125) ======================= q-point: (-0.56 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -4.164 -2.942 6.418) 8.197 1.220 ( -0.313 -4.716 1.309) 4.904 1.397 ( -1.640 3.523 6.080) 7.216 1.483 ( -0.724 -0.246 -0.349) 0.841 1.589 ( -0.819 1.355 -0.291) 1.610 1.917 ( -3.248 -1.041 -6.549) 7.384 2.127 ( -6.056 -1.550 -1.157) 6.357 2.307 ( 1.802 1.078 4.512) 4.976 2.533 ( -3.759 3.262 0.058) 4.977 2.622 ( -5.118 -2.725 1.058) 5.894 2.807 ( 0.670 -2.559 -2.734) 3.804 2.972 ( 1.850 1.075 1.106) 2.409 3.167 ( -1.465 0.158 -3.983) 4.247 3.260 ( 0.936 0.607 -0.748) 1.343 3.294 ( 0.458 -0.213 -1.079) 1.191 3.322 ( 7.646 3.590 -3.944) 9.323 3.522 ( -1.368 -3.364 2.793) 4.581 3.752 ( -1.513 0.396 -0.915) 1.812 4.061 ( 0.366 3.208 -2.273) 3.948 4.105 ( -0.557 1.464 -0.071) 1.568 4.286 ( 1.786 -0.254 2.689) 3.238 4.432 ( -1.230 0.762 0.146) 1.454 4.512 ( -0.591 -1.673 -0.764) 1.932 4.547 ( 1.206 -1.837 -0.362) 2.227 5.008 ( -3.934 1.046 0.557) 4.109 5.220 ( -2.701 -0.397 -2.913) 3.993 6.195 ( -1.438 0.163 5.206) 5.404 6.819 ( -0.357 -0.050 -7.550) 7.559 8.370 ( -1.112 -0.400 0.653) 1.351 8.519 ( 1.064 0.361 -2.326) 2.584 ======================= Grid point 193 (67/125) ======================= q-point: (-0.44 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -1.736 0.892 7.926) 8.163 1.202 ( -5.369 1.063 0.584) 5.505 1.384 ( 2.076 -0.744 9.037) 9.302 1.457 ( -2.079 -1.346 -2.110) 3.253 1.554 ( -2.569 -0.216 1.215) 2.850 1.794 ( -10.678 -2.780 -4.455) 11.900 2.105 ( 1.229 -2.513 -4.390) 5.206 2.333 ( 2.137 1.240 4.540) 5.169 2.448 ( -3.461 1.082 0.052) 3.627 2.597 ( 0.325 -0.724 0.724) 1.074 2.815 ( -1.119 1.347 -4.686) 5.003 2.958 ( -0.782 1.276 4.761) 4.990 3.150 ( -2.143 -3.590 -6.537) 7.759 3.227 ( -5.174 -3.837 -3.563) 7.361 3.283 ( -1.274 1.923 2.530) 3.423 3.437 ( 8.136 3.519 -1.269) 8.955 3.566 ( 4.088 1.495 1.897) 4.748 3.723 ( -1.034 -0.419 -1.443) 1.824 4.018 ( -1.614 2.649 -0.822) 3.209 4.100 ( 1.275 1.836 0.923) 2.419 4.305 ( 0.494 1.559 1.843) 2.464 4.414 ( -0.964 -0.762 -0.098) 1.232 4.503 ( -0.943 -0.500 -1.422) 1.778 4.607 ( 2.756 -2.719 0.015) 3.871 4.915 ( -5.249 1.383 1.176) 5.554 5.164 ( -3.592 -0.156 -3.247) 4.845 6.164 ( -1.730 0.374 5.349) 5.634 6.813 ( -0.395 -0.132 -7.972) 7.983 8.356 ( -0.983 -0.813 1.006) 1.625 8.533 ( 1.033 0.772 -2.645) 2.942 ======================= Grid point 194 (68/125) ======================= q-point: (-0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 0.834 4.081 10.693) 11.475 1.027 ( -9.525 7.739 4.575) 13.098 1.408 ( -0.773 -1.318 1.320) 2.019 1.456 ( -0.499 -0.325 -0.738) 0.948 1.521 ( -0.983 -2.628 8.329) 8.789 1.660 ( -7.049 -4.932 -2.339) 8.916 2.164 ( 2.429 -2.558 -5.521) 6.552 2.360 ( 1.866 0.930 3.781) 4.318 2.421 ( -0.099 -2.757 1.219) 3.016 2.624 ( 2.584 1.359 -1.830) 3.446 2.749 ( -3.208 4.168 -4.365) 6.835 2.956 ( -0.179 -2.380 4.704) 5.275 3.095 ( -7.144 -3.413 -1.658) 8.089 3.191 ( -1.623 -5.185 -4.510) 7.062 3.250 ( -0.223 2.786 -1.241) 3.058 3.534 ( 5.122 2.653 -0.630) 5.803 3.606 ( 2.400 3.564 2.536) 4.989 3.730 ( 0.868 -0.541 -3.007) 3.176 3.979 ( -0.744 2.362 -0.525) 2.531 4.123 ( 3.031 1.724 1.267) 3.710 4.274 ( -2.057 2.631 2.146) 3.970 4.403 ( -1.001 -0.657 0.019) 1.198 4.492 ( -0.894 -0.840 -0.703) 1.413 4.670 ( 2.493 -1.020 -0.592) 2.758 4.819 ( -4.196 1.015 1.877) 4.708 5.109 ( -2.508 -0.185 -3.181) 4.055 6.133 ( -1.160 0.608 5.460) 5.615 6.809 ( -0.242 -0.224 -8.343) 8.349 8.350 ( -0.548 -1.225 1.486) 2.002 8.540 ( 0.627 1.250 -2.695) 3.036 ======================= Grid point 195 (69/125) ======================= q-point: (-0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -0.000 2.222 14.010) 14.185 0.821 ( -0.000 10.587 8.238) 13.415 1.411 ( 0.000 -1.458 -1.198) 1.887 1.440 ( 0.000 -0.156 -1.760) 1.767 1.533 ( -0.000 1.604 16.948) 17.023 1.637 ( 0.000 -6.207 -2.968) 6.880 2.207 ( 0.000 -2.419 -4.842) 5.413 2.376 ( 0.000 -0.052 1.760) 1.761 2.465 ( 0.000 -4.782 1.405) 4.984 2.631 ( -0.000 5.800 -5.352) 7.892 2.683 ( -0.000 1.087 -2.529) 2.753 2.981 ( 0.000 -4.512 3.881) 5.951 3.041 ( 0.000 -2.984 1.147) 3.197 3.221 ( 0.000 -3.547 -0.370) 3.567 3.230 ( -0.000 0.242 -6.751) 6.755 3.565 ( -0.000 1.802 -0.251) 1.819 3.594 ( -0.000 4.635 0.899) 4.722 3.741 ( -0.000 0.287 -3.056) 3.070 3.951 ( -0.000 3.609 -1.052) 3.759 4.156 ( -0.000 1.893 -2.116) 2.840 4.219 ( -0.000 1.943 5.888) 6.200 4.394 ( -0.000 0.028 0.027) 0.039 4.490 ( 0.000 -1.552 0.421) 1.608 4.694 ( -0.000 1.269 -0.857) 1.531 4.774 ( 0.000 -0.044 2.624) 2.625 5.089 ( 0.000 -0.375 -3.179) 3.201 6.117 ( -0.000 0.771 5.561) 5.615 6.809 ( 0.000 -0.256 -8.482) 8.486 8.356 ( 0.000 -1.535 1.853) 2.407 8.535 ( -0.000 1.663 -2.310) 2.847 ======================= Grid point 200 (70/125) ======================= q-point: (-0.67 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -1.648 0.000 4.647) 4.931 1.176 ( -1.006 0.000 2.512) 2.706 1.430 ( -2.347 0.000 6.257) 6.683 1.477 ( -0.562 0.000 -0.905) 1.065 1.598 ( -1.847 0.000 -2.161) 2.843 1.909 ( -3.216 0.000 -6.093) 6.890 2.115 ( -6.510 0.000 -1.173) 6.615 2.316 ( 1.747 -0.000 4.977) 5.275 2.573 ( -6.958 0.000 -1.553) 7.129 2.589 ( -1.801 0.000 3.969) 4.358 2.782 ( 1.860 -0.000 -2.593) 3.191 2.980 ( 3.338 -0.000 -0.789) 3.430 3.174 ( -2.341 0.000 -3.513) 4.222 3.256 ( -4.253 0.000 -4.973) 6.543 3.284 ( 1.582 -0.000 -0.116) 1.586 3.375 ( 11.209 -0.000 -0.420) 11.217 3.483 ( -1.458 0.000 2.770) 3.131 3.755 ( -1.705 0.000 -1.078) 2.017 4.094 ( 2.308 -0.000 -1.753) 2.898 4.113 ( -2.623 0.000 0.417) 2.656 4.277 ( 1.123 -0.000 2.887) 3.098 4.465 ( 2.065 -0.000 0.452) 2.114 4.474 ( -1.697 0.000 -0.593) 1.798 4.535 ( -0.387 0.000 -1.587) 1.633 5.017 ( -3.879 0.000 0.024) 3.879 5.216 ( -2.590 0.000 -2.525) 3.617 6.196 ( -1.391 0.000 5.212) 5.394 6.819 ( -0.376 0.000 -7.564) 7.573 8.367 ( -1.200 0.000 0.575) 1.331 8.521 ( 1.142 -0.000 -2.472) 2.723 ======================= Grid point 202 (71/125) ======================= q-point: (-0.56 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 4.138 3.215 2.286) 5.717 1.169 ( -1.581 -3.425 2.051) 4.294 1.390 ( -1.190 0.936 8.180) 8.319 1.443 ( -3.219 -0.492 -1.365) 3.531 1.550 ( -3.387 -0.226 -1.855) 3.868 1.760 ( -12.289 -1.238 -4.100) 13.014 2.081 ( 1.574 -0.706 -4.387) 4.714 2.347 ( 1.952 0.484 5.314) 5.682 2.451 ( -6.404 -0.330 0.017) 6.412 2.603 ( 2.715 0.788 1.939) 3.429 2.816 ( 1.115 -0.406 -4.297) 4.458 3.002 ( -0.478 2.883 2.534) 3.868 3.111 ( -4.020 -1.232 -5.101) 6.611 3.162 ( -5.941 -3.433 -2.938) 7.464 3.306 ( -0.118 0.789 2.161) 2.304 3.501 ( 6.496 4.090 -1.226) 7.774 3.563 ( 6.685 -1.867 -0.060) 6.941 3.715 ( -2.241 -0.365 -0.193) 2.278 4.047 ( -3.350 0.972 2.438) 4.256 4.130 ( 2.188 1.501 -0.758) 2.759 4.294 ( 0.091 -1.578 3.509) 3.848 4.434 ( -1.417 1.797 -0.933) 2.471 4.510 ( 0.855 1.745 -1.911) 2.725 4.556 ( 2.866 -3.612 -0.993) 4.716 4.931 ( -5.378 0.587 0.356) 5.422 5.161 ( -3.544 -0.188 -2.829) 4.539 6.167 ( -1.663 0.129 5.356) 5.610 6.812 ( -0.441 -0.053 -8.010) 8.022 8.347 ( -1.093 -0.286 0.765) 1.364 8.541 ( 1.139 0.253 -3.060) 3.275 ======================= Grid point 203 (72/125) ======================= q-point: (-0.44 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 4.697 8.831 2.777) 10.381 1.121 ( -5.314 3.391 2.288) 6.706 1.387 ( -2.107 -1.254 0.690) 2.547 1.417 ( 1.569 -4.745 6.542) 8.233 1.489 ( -3.689 -0.274 -1.505) 3.993 1.587 ( -8.232 -4.118 -2.499) 9.537 2.132 ( 2.536 -1.471 -6.061) 6.732 2.370 ( -3.636 -2.908 2.251) 5.172 2.374 ( 1.420 0.542 5.310) 5.523 2.657 ( 4.558 2.245 -1.249) 5.232 2.806 ( -1.746 2.792 -5.374) 6.303 2.951 ( -1.432 1.392 4.537) 4.957 3.041 ( -6.721 -3.531 -0.070) 7.592 3.125 ( -1.021 -3.068 -5.522) 6.399 3.287 ( -0.412 1.837 -0.491) 1.946 3.578 ( 4.598 2.933 -0.908) 5.529 3.646 ( 2.252 1.530 2.636) 3.790 3.708 ( 0.668 -2.006 -2.713) 3.440 4.000 ( -1.266 0.654 2.936) 3.264 4.155 ( 2.543 1.966 0.426) 3.242 4.291 ( -1.738 -0.389 3.873) 4.262 4.403 ( -0.901 0.546 -0.880) 1.373 4.501 ( 0.047 1.746 -2.206) 2.814 4.643 ( 3.669 -2.272 -1.625) 4.611 4.832 ( -4.995 0.633 1.069) 5.147 5.105 ( -2.634 -0.238 -2.863) 3.898 6.140 ( -1.106 0.308 5.444) 5.563 6.806 ( -0.288 -0.148 -8.399) 8.405 8.335 ( -0.629 -0.650 1.068) 1.399 8.555 ( 0.716 0.597 -3.414) 3.539 ======================= Grid point 204 (73/125) ======================= q-point: (-0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -0.000 8.820 4.801) 10.042 0.981 ( -0.000 9.558 5.543) 11.049 1.379 ( 0.000 -2.360 -0.430) 2.399 1.444 ( -0.000 0.404 -3.142) 3.168 1.501 ( 0.000 -5.438 10.632) 11.942 1.544 ( 0.000 -5.353 -2.544) 5.926 2.171 ( 0.000 -2.078 -5.984) 6.334 2.376 ( 0.000 -5.857 2.643) 6.426 2.383 ( -0.000 0.701 4.867) 4.917 2.712 ( -0.000 2.134 -3.762) 4.325 2.722 ( -0.000 5.944 -4.926) 7.720 2.942 ( 0.000 -1.110 3.844) 4.001 2.993 ( 0.000 -3.021 2.640) 4.012 3.144 ( 0.000 -3.992 -5.705) 6.963 3.268 ( -0.000 2.336 -1.598) 2.831 3.599 ( -0.000 2.512 -0.707) 2.610 3.647 ( -0.000 2.235 2.959) 3.708 3.733 ( 0.000 -1.332 -3.429) 3.679 3.984 ( -0.000 1.100 1.508) 1.867 4.181 ( -0.000 1.038 0.053) 1.039 4.251 ( -0.000 2.052 5.223) 5.611 4.394 ( 0.000 -0.056 -0.534) 0.537 4.488 ( -0.000 1.273 -1.965) 2.341 4.698 ( 0.000 -0.723 -2.641) 2.738 4.774 ( 0.000 -0.044 2.526) 2.526 5.083 ( 0.000 -0.334 -2.841) 2.860 6.127 ( -0.000 0.495 5.462) 5.485 6.805 ( 0.000 -0.227 -8.533) 8.536 8.336 ( 0.000 -0.998 1.360) 1.687 8.555 ( -0.000 0.969 -3.318) 3.457 ======================= Grid point 211 (74/125) ======================= q-point: (-0.56 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 6.696 -0.000 -3.416) 7.517 1.127 ( -1.395 0.000 3.809) 4.057 1.373 ( -0.713 0.000 9.617) 9.643 1.375 ( -3.596 0.000 -1.483) 3.890 1.492 ( -2.803 0.000 -2.146) 3.530 1.550 ( -9.443 0.000 -3.049) 9.923 2.121 ( 2.457 -0.000 -6.171) 6.642 2.344 ( -4.909 0.000 2.413) 5.470 2.379 ( 1.456 -0.000 5.907) 6.084 2.677 ( 4.785 -0.000 -1.021) 4.893 2.828 ( 0.177 -0.000 -5.593) 5.596 2.988 ( -2.243 0.000 8.147) 8.450 2.989 ( -7.439 0.000 -3.293) 8.135 3.102 ( -0.461 0.000 -6.213) 6.230 3.302 ( -0.406 0.000 0.040) 0.408 3.609 ( 4.133 -0.000 -0.815) 4.213 3.654 ( 3.019 -0.000 0.764) 3.115 3.686 ( -0.225 0.000 -1.146) 1.168 4.005 ( -1.443 0.000 5.063) 5.265 4.172 ( 1.644 -0.000 -1.028) 1.939 4.283 ( -0.382 0.000 4.391) 4.408 4.408 ( -1.589 0.000 -0.909) 1.830 4.523 ( -0.195 0.000 -1.842) 1.853 4.618 ( 4.831 -0.000 -2.554) 5.465 4.837 ( -5.333 0.000 0.762) 5.387 5.103 ( -2.623 0.000 -2.699) 3.764 6.143 ( -1.094 0.000 5.462) 5.571 6.805 ( -0.306 0.000 -8.428) 8.434 8.330 ( -0.654 0.000 0.898) 1.111 8.559 ( 0.738 -0.000 -3.650) 3.723 ======================= Grid point 213 (75/125) ======================= q-point: (-0.44 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( -0.000 7.461 -3.551) 8.263 1.095 ( -0.000 4.384 4.447) 6.244 1.346 ( 0.000 -1.506 -1.409) 2.062 1.396 ( 0.000 -6.215 10.079) 11.842 1.453 ( -0.000 0.921 -3.038) 3.174 1.480 ( 0.000 -2.870 -2.516) 3.816 2.148 ( 0.000 -0.820 -6.452) 6.504 2.307 ( 0.000 -2.540 3.704) 4.491 2.392 ( -0.000 0.320 6.063) 6.071 2.737 ( -0.000 0.900 -4.440) 4.530 2.807 ( -0.000 4.487 -5.147) 6.828 2.912 ( 0.000 -2.928 -1.223) 3.174 2.968 ( 0.000 -0.237 8.745) 8.748 3.105 ( 0.000 -1.173 -6.445) 6.551 3.295 ( -0.000 0.985 -0.781) 1.257 3.638 ( -0.000 2.168 -0.862) 2.333 3.665 ( -0.000 0.366 3.589) 3.608 3.705 ( 0.000 -1.833 -3.810) 4.228 3.994 ( -0.000 0.265 5.119) 5.125 4.188 ( -0.000 0.014 -0.634) 0.634 4.275 ( -0.000 0.908 4.814) 4.899 4.393 ( 0.000 -0.069 -0.948) 0.951 4.515 ( -0.000 1.480 -2.053) 2.531 4.681 ( 0.000 -0.952 -4.121) 4.230 4.773 ( 0.000 -0.018 2.490) 2.490 5.079 ( 0.000 -0.134 -2.641) 2.644 6.132 ( -0.000 0.157 5.487) 5.490 6.802 ( 0.000 -0.091 -8.587) 8.588 8.326 ( 0.000 -0.343 1.015) 1.071 8.565 ( -0.000 0.302 -3.805) 3.817 ======================= Grid point 255 (76/125) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 0.000 0.000 11.737) 11.737 1.258 ( 0.000 0.000 19.019) 19.019 1.289 ( 0.000 0.000 -7.572) 7.572 1.511 ( 0.000 0.000 2.812) 2.812 1.663 ( 0.000 0.000 -4.450) 4.450 1.791 ( 0.000 0.000 2.836) 2.836 2.272 ( 0.000 0.000 4.506) 4.506 2.398 ( 0.000 0.000 7.591) 7.591 2.400 ( 0.000 0.000 -4.301) 4.301 2.543 ( 0.000 0.000 2.602) 2.602 2.666 ( 0.000 0.000 -2.668) 2.668 3.065 ( 0.000 0.000 -8.495) 8.495 3.129 ( 0.000 0.000 2.209) 2.209 3.225 ( 0.000 0.000 -0.080) 0.080 3.265 ( 0.000 0.000 -6.769) 6.769 3.299 ( 0.000 0.000 -2.197) 2.197 3.557 ( 0.000 0.000 1.782) 1.782 3.667 ( 0.000 0.000 -2.788) 2.788 3.847 ( 0.000 0.000 1.745) 1.745 4.001 ( 0.000 0.000 -5.690) 5.690 4.310 ( 0.000 0.000 4.750) 4.750 4.401 ( 0.000 0.000 -0.132) 0.132 4.643 ( 0.000 0.000 2.723) 2.723 4.663 ( 0.000 0.000 1.671) 1.671 4.844 ( 0.000 0.000 3.713) 3.713 5.014 ( 0.000 0.000 -4.088) 4.088 6.245 ( 0.000 0.000 7.722) 7.722 6.620 ( 0.000 0.000 -9.636) 9.636 8.438 ( 0.000 0.000 1.766) 1.766 8.483 ( 0.000 0.000 -0.457) 0.457 ======================= Grid point 256 (77/125) ======================= q-point: ( 0.11 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 7.705 -1.656 9.345) 12.224 1.248 ( 0.769 2.032 13.704) 13.875 1.331 ( 4.076 0.612 -3.256) 5.252 1.529 ( 1.507 0.869 3.778) 4.159 1.681 ( 2.563 1.362 -4.685) 5.511 1.784 ( -0.386 1.435 2.317) 2.752 2.252 ( -1.000 2.423 3.662) 4.504 2.349 ( -3.511 -1.375 -1.879) 4.213 2.402 ( -1.166 -2.496 7.624) 8.107 2.593 ( 3.852 -0.340 0.012) 3.867 2.647 ( -0.834 0.645 -1.571) 1.892 3.051 ( -1.300 0.735 -9.652) 9.767 3.182 ( 4.767 4.673 0.077) 6.676 3.199 ( 0.795 6.082 -0.864) 6.194 3.254 ( 1.320 -1.404 -0.292) 1.949 3.336 ( -2.090 -9.179 -3.090) 9.908 3.535 ( -2.690 -0.784 1.617) 3.235 3.650 ( -1.674 -0.448 -3.327) 3.751 3.863 ( 0.828 -1.936 1.148) 2.398 3.992 ( -1.401 -1.198 -5.076) 5.400 4.301 ( -0.794 -0.129 4.362) 4.436 4.407 ( 0.815 0.154 -0.950) 1.261 4.643 ( 1.095 2.787 2.821) 4.114 4.675 ( 0.239 -1.024 1.323) 1.690 4.867 ( 2.709 -0.135 3.758) 4.634 5.034 ( 2.229 -0.069 -3.821) 4.424 6.256 ( 1.103 -0.156 7.561) 7.643 6.624 ( 0.493 0.055 -9.487) 9.500 8.434 ( -0.110 0.800 1.734) 1.913 8.482 ( -0.278 -0.266 -0.644) 0.750 ======================= Grid point 257 (78/125) ======================= q-point: ( 0.22 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 6.910 -0.734 6.534) 9.538 1.270 ( 3.633 2.050 10.390) 11.196 1.399 ( 4.231 2.151 -2.813) 5.517 1.514 ( -2.946 0.889 4.892) 5.779 1.716 ( 0.925 1.451 -1.803) 2.493 1.764 ( 1.301 2.302 -2.622) 3.724 2.228 ( 1.840 3.641 3.560) 5.414 2.336 ( 0.496 -2.090 -0.743) 2.272 2.399 ( -1.108 -2.117 6.854) 7.258 2.645 ( 2.497 0.955 0.341) 2.695 2.670 ( 3.133 -1.953 -1.686) 4.059 3.012 ( -2.006 1.317 -12.005) 12.242 3.133 ( -0.712 4.609 2.632) 5.355 3.227 ( 1.363 2.083 -2.000) 3.193 3.289 ( -3.035 -2.299 1.823) 4.221 3.357 ( -0.723 -1.968 -2.410) 3.194 3.501 ( -0.977 -3.921 2.296) 4.648 3.642 ( 0.492 -1.816 -4.014) 4.433 3.900 ( 1.429 -2.182 -0.125) 2.611 3.977 ( -1.517 -1.893 -3.817) 4.523 4.293 ( -0.155 -0.399 3.807) 3.831 4.427 ( 1.503 0.190 -2.272) 2.731 4.627 ( -0.399 3.105 2.772) 4.182 4.670 ( -1.135 0.576 0.905) 1.562 4.938 ( 4.764 -0.468 3.384) 5.862 5.088 ( 3.618 -0.180 -3.332) 4.922 6.282 ( 1.678 -0.229 7.183) 7.380 6.635 ( 0.771 0.065 -9.111) 9.143 8.424 ( -0.102 1.045 1.568) 1.887 8.477 ( -0.468 -0.223 -1.027) 1.150 ======================= Grid point 258 (79/125) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 4.464 1.637 6.319) 7.908 1.325 ( 3.767 2.751 6.165) 7.731 1.419 ( -4.847 -0.399 2.719) 5.572 1.437 ( 0.280 2.248 -1.812) 2.901 1.683 ( -1.852 0.418 2.348) 3.019 1.800 ( 2.459 0.731 -6.837) 7.302 2.264 ( 4.754 3.530 4.335) 7.338 2.361 ( -0.826 -1.761 7.042) 7.306 2.420 ( 2.913 -1.103 -1.546) 3.477 2.705 ( 5.461 1.455 0.050) 5.652 2.755 ( 5.039 -1.498 -1.185) 5.388 2.972 ( -1.805 -0.250 -12.605) 12.736 3.101 ( -0.109 2.011 4.081) 4.551 3.180 ( -9.206 -2.411 1.856) 9.696 3.231 ( -0.260 1.045 -1.877) 2.164 3.277 ( -7.011 1.058 -2.960) 7.683 3.591 ( 5.385 -3.068 1.537) 6.386 3.693 ( 2.451 -3.153 -2.301) 4.610 3.939 ( 1.446 -0.988 -1.251) 2.152 3.970 ( -0.907 -1.749 -2.799) 3.423 4.303 ( 0.647 -0.847 3.471) 3.631 4.452 ( 1.404 0.211 -3.035) 3.351 4.586 ( -1.344 2.886 2.636) 4.133 4.630 ( -2.364 1.408 0.820) 2.871 5.023 ( 4.103 -0.421 2.643) 4.898 5.151 ( 3.127 -0.166 -3.092) 4.401 6.313 ( 1.463 -0.195 6.795) 6.953 6.648 ( 0.690 0.038 -8.686) 8.713 8.416 ( -0.025 0.809 1.282) 1.516 8.470 ( -0.450 -0.083 -1.351) 1.427 ======================= Grid point 259 (80/125) ======================= q-point: ( 0.44 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 3.529 2.077 5.559) 6.905 1.323 ( -2.929 1.392 5.296) 6.210 1.345 ( -1.157 -0.506 2.341) 2.660 1.444 ( 0.651 0.221 -3.970) 4.029 1.665 ( -0.490 -0.459 3.860) 3.918 1.823 ( 0.642 0.254 -6.848) 6.882 2.310 ( 2.468 2.028 4.069) 5.173 2.350 ( -1.238 -1.339 9.283) 9.460 2.478 ( 1.961 -0.316 -3.900) 4.377 2.812 ( 7.348 1.224 0.394) 7.459 2.859 ( 5.701 1.776 -3.254) 6.800 2.952 ( -2.973 -3.592 -7.246) 8.617 3.025 ( -6.970 -0.025 0.959) 7.036 3.096 ( -0.647 -0.855 4.064) 4.203 3.139 ( -5.679 1.280 -5.840) 8.246 3.228 ( 0.033 0.500 -2.458) 2.508 3.680 ( 2.395 -0.980 1.705) 3.099 3.751 ( 1.317 -1.735 -0.753) 2.304 3.962 ( 0.740 0.045 -1.762) 1.911 3.969 ( -0.376 -0.798 -2.526) 2.675 4.322 ( 0.552 -0.685 3.306) 3.421 4.468 ( 0.525 0.207 -3.115) 3.166 4.554 ( 0.052 1.285 1.984) 2.365 4.577 ( -2.194 0.813 1.139) 2.602 5.077 ( 1.562 -0.152 2.157) 2.668 5.191 ( 1.203 -0.063 -3.071) 3.299 6.332 ( 0.574 -0.076 6.562) 6.588 6.657 ( 0.275 0.010 -8.411) 8.416 8.411 ( 0.008 0.300 1.054) 1.096 8.464 ( -0.189 -0.012 -1.514) 1.526 ======================= Grid point 265 (81/125) ======================= q-point: ( 0.11 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 7.677 -0.000 6.009) 9.749 1.284 ( 2.793 -0.000 8.062) 8.532 1.421 ( 5.128 -0.000 0.158) 5.131 1.523 ( -3.310 0.000 5.736) 6.623 1.726 ( 0.516 -0.000 -3.612) 3.648 1.780 ( 0.188 -0.000 0.667) 0.693 2.263 ( 1.451 -0.000 1.490) 2.080 2.322 ( 1.974 -0.000 -2.377) 3.090 2.375 ( -1.000 0.000 9.775) 9.826 2.653 ( 3.402 -0.000 -1.297) 3.641 2.654 ( 1.938 -0.000 0.041) 1.938 3.018 ( -2.612 0.000 -9.906) 10.244 3.191 ( -4.599 0.000 0.658) 4.646 3.240 ( -1.691 0.000 -3.108) 3.538 3.270 ( -0.108 0.000 1.074) 1.080 3.330 ( 5.384 -0.000 -2.044) 5.759 3.467 ( -2.842 0.000 2.599) 3.852 3.627 ( -0.246 0.000 -4.698) 4.704 3.883 ( 2.272 -0.000 0.258) 2.287 3.964 ( -1.045 0.000 -3.931) 4.068 4.291 ( -0.225 0.000 4.053) 4.059 4.428 ( 1.455 -0.000 -2.294) 2.717 4.658 ( -1.288 0.000 2.079) 2.446 4.668 ( -0.370 0.000 1.766) 1.804 4.934 ( 4.770 -0.000 3.522) 5.930 5.087 ( 3.621 -0.000 -3.224) 4.849 6.281 ( 1.712 -0.000 7.252) 7.452 6.636 ( 0.750 -0.000 -9.140) 9.171 8.433 ( -0.284 0.000 1.425) 1.453 8.475 ( -0.395 0.000 -0.658) 0.767 ======================= Grid point 266 (82/125) ======================= q-point: ( 0.22 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 4.058 -0.299 4.440) 6.023 1.344 ( 3.541 0.191 4.417) 5.664 1.408 ( -7.622 -0.489 6.718) 10.171 1.499 ( 3.444 3.505 0.797) 4.978 1.678 ( -4.559 -0.734 -0.704) 4.671 1.807 ( 1.957 0.176 -4.489) 4.900 2.306 ( 3.345 1.363 1.881) 4.072 2.355 ( -0.155 0.733 9.289) 9.320 2.404 ( 4.960 -0.947 -2.286) 5.543 2.720 ( 5.071 0.432 -0.444) 5.109 2.733 ( 6.474 -0.889 -0.064) 6.535 2.963 ( -3.824 -0.571 -10.373) 11.070 3.103 ( -5.538 -0.786 2.871) 6.287 3.183 ( -4.477 1.301 2.558) 5.318 3.248 ( -1.312 1.018 -4.224) 4.539 3.293 ( -5.932 0.636 -2.388) 6.427 3.541 ( 6.787 -2.462 0.707) 7.254 3.647 ( 1.308 -1.995 -3.795) 4.482 3.934 ( 3.327 0.114 -0.829) 3.430 3.960 ( 0.595 -0.094 -2.395) 2.470 4.294 ( 0.464 -0.300 3.829) 3.869 4.454 ( 1.310 0.030 -3.245) 3.499 4.618 ( -2.400 1.159 2.285) 3.511 4.642 ( -2.502 0.277 1.322) 2.844 5.019 ( 4.294 -0.173 2.784) 5.121 5.149 ( 3.197 -0.071 -2.810) 4.257 6.311 ( 1.540 -0.080 6.864) 7.035 6.649 ( 0.661 0.011 -8.721) 8.746 8.425 ( -0.397 0.367 1.172) 1.290 8.468 ( -0.357 -0.080 -0.975) 1.041 ======================= Grid point 267 (83/125) ======================= q-point: ( 0.33 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 0.915 -1.015 3.914) 4.145 1.265 ( -8.016 -3.399 7.242) 11.325 1.408 ( 3.023 1.736 2.385) 4.224 1.482 ( -0.783 5.569 -2.858) 6.309 1.638 ( -1.247 -3.034 1.595) 3.648 1.830 ( 0.877 0.574 -5.046) 5.153 2.316 ( -1.567 -0.486 4.378) 4.676 2.367 ( 2.423 2.249 8.720) 9.325 2.485 ( 3.492 0.951 -4.250) 5.582 2.822 ( 6.516 0.276 0.875) 6.581 2.877 ( 3.732 0.365 -4.016) 5.494 2.903 ( 0.550 -2.307 -5.090) 5.616 2.983 ( -9.411 -3.225 3.109) 10.423 3.114 ( -1.743 1.033 -0.463) 2.078 3.177 ( -3.120 3.493 -4.030) 6.179 3.236 ( -0.863 0.249 -2.758) 2.900 3.653 ( 2.857 -1.754 0.140) 3.355 3.696 ( 1.714 -4.309 -1.448) 4.858 3.976 ( 1.758 1.313 -1.248) 2.525 3.988 ( 3.194 2.057 -1.713) 4.167 4.310 ( 0.745 -0.803 3.566) 3.730 4.469 ( 0.354 -0.037 -3.534) 3.551 4.569 ( -1.890 0.636 1.978) 2.809 4.584 ( -3.493 0.223 1.309) 3.737 5.075 ( 1.811 -0.089 2.163) 2.823 5.191 ( 1.304 -0.039 -2.814) 3.102 6.331 ( 0.687 -0.054 6.592) 6.627 6.657 ( 0.253 -0.001 -8.427) 8.431 8.415 ( -0.465 0.205 1.022) 1.141 8.464 ( -0.145 -0.014 -1.361) 1.369 ======================= Grid point 268 (84/125) ======================= q-point: (-0.56 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -6.530 -6.996 8.549) 12.832 1.283 ( 0.125 -1.633 2.513) 3.000 1.411 ( 1.106 4.223 0.958) 4.469 1.448 ( -0.544 0.584 -3.987) 4.066 1.652 ( 0.051 -1.949 2.815) 3.425 1.827 ( -0.621 0.856 -5.270) 5.375 2.279 ( -3.603 -1.537 5.346) 6.627 2.385 ( 1.977 2.577 8.239) 8.856 2.499 ( -0.511 2.354 -4.373) 4.992 2.786 ( -7.926 -1.934 -0.436) 8.170 2.825 ( -5.741 -2.488 -1.801) 6.511 2.980 ( 5.049 -3.256 2.872) 6.659 3.009 ( 1.697 3.043 -8.136) 8.851 3.124 ( 5.681 -1.016 -5.645) 8.073 3.150 ( 3.785 4.215 1.735) 5.925 3.226 ( -0.209 0.159 -2.035) 2.051 3.670 ( -2.179 -2.124 2.300) 3.814 3.744 ( 0.152 -1.766 -0.948) 2.010 3.985 ( 0.901 2.720 -1.366) 3.174 4.017 ( 2.926 4.373 -1.975) 5.620 4.326 ( 0.348 -0.268 3.151) 3.181 4.464 ( -1.036 -0.260 -2.748) 2.948 4.533 ( -2.111 -1.249 1.436) 2.842 4.558 ( 0.299 -1.536 0.910) 1.810 5.079 ( -1.297 0.147 2.024) 2.408 5.192 ( -1.097 0.059 -3.031) 3.224 6.334 ( -0.447 0.061 6.535) 6.551 6.657 ( -0.301 -0.021 -8.394) 8.400 8.407 ( -0.500 -0.252 1.082) 1.219 8.464 ( 0.192 0.003 -1.679) 1.690 ======================= Grid point 269 (85/125) ======================= q-point: (-0.44 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -4.839 -7.269 10.586) 13.723 1.285 ( -1.754 -1.799 1.788) 3.084 1.421 ( -1.689 0.646 -4.165) 4.541 1.435 ( 3.298 0.160 1.760) 3.742 1.660 ( -0.967 -2.399 2.021) 3.283 1.792 ( -3.237 -0.066 -6.115) 6.919 2.214 ( -5.226 -2.716 6.041) 8.437 2.401 ( 2.084 2.827 7.855) 8.604 2.446 ( -2.459 2.554 -3.058) 4.682 2.679 ( -5.333 -1.697 0.692) 5.639 2.763 ( -3.267 -0.843 -2.535) 4.221 2.977 ( -1.383 0.880 -12.620) 12.726 3.058 ( 0.906 -3.040 3.708) 4.880 3.208 ( -1.065 -2.392 -3.385) 4.279 3.241 ( 9.365 4.571 1.360) 10.509 3.274 ( 7.515 1.035 -0.760) 7.624 3.617 ( -4.287 0.046 2.924) 5.190 3.725 ( -2.253 0.942 -1.245) 2.741 3.970 ( 0.259 3.264 -1.076) 3.446 4.026 ( 2.479 5.143 -2.445) 6.211 4.319 ( -0.465 1.217 2.715) 3.011 4.445 ( -1.515 -0.753 -2.330) 2.879 4.534 ( -0.065 -3.494 2.212) 4.136 4.597 ( 1.697 -2.857 0.173) 3.327 5.030 ( -3.857 0.450 2.371) 4.550 5.154 ( -3.044 0.171 -3.252) 4.458 6.316 ( -1.352 0.209 6.699) 6.837 6.647 ( -0.739 -0.061 -8.635) 8.667 8.403 ( -0.420 -0.813 1.374) 1.651 8.470 ( 0.467 -0.009 -1.848) 1.906 ======================= Grid point 270 (86/125) ======================= q-point: (-0.33 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -4.276 -3.542 11.180) 12.483 1.236 ( -4.774 -1.072 6.818) 8.392 1.379 ( -2.706 -0.254 -5.065) 5.749 1.499 ( 2.049 -1.115 3.002) 3.802 1.668 ( -1.357 -5.077 0.055) 5.256 1.720 ( -5.089 -2.647 -6.596) 8.742 2.171 ( -1.567 -3.305 5.995) 7.023 2.386 ( 0.354 4.026 -0.669) 4.096 2.428 ( 1.670 1.717 6.029) 6.487 2.625 ( -2.599 -1.573 0.355) 3.059 2.705 ( -3.001 2.060 -2.413) 4.367 2.972 ( -0.052 -3.059 -12.484) 12.854 3.081 ( -0.287 -2.464 3.270) 4.104 3.191 ( -2.918 -2.655 -2.384) 4.609 3.328 ( 1.164 2.757 2.873) 4.149 3.386 ( 7.150 2.215 -0.465) 7.500 3.561 ( 0.527 3.032 1.444) 3.399 3.673 ( -1.631 1.926 -2.720) 3.711 3.946 ( -0.008 3.672 -0.239) 3.680 4.029 ( 2.279 4.802 -3.132) 6.169 4.305 ( 0.060 1.140 2.927) 3.141 4.422 ( -1.578 -0.487 -2.080) 2.656 4.568 ( -0.121 -4.437 3.040) 5.380 4.647 ( 1.405 -2.406 -0.145) 2.790 4.947 ( -4.761 0.635 3.045) 5.687 5.091 ( -3.624 0.226 -3.474) 5.025 6.287 ( -1.603 0.326 7.019) 7.207 6.634 ( -0.829 -0.122 -9.040) 9.078 8.405 ( -0.229 -1.308 1.760) 2.205 8.479 ( 0.522 0.049 -1.784) 1.860 ======================= Grid point 271 (87/125) ======================= q-point: (-0.22 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -5.787 3.469 8.909) 11.175 1.187 ( -2.457 -4.935 15.831) 16.763 1.328 ( -2.825 0.339 -6.092) 6.724 1.506 ( -1.810 -1.878 2.920) 3.915 1.641 ( -3.493 -3.751 -3.596) 6.261 1.732 ( 0.542 -5.272 -2.242) 5.755 2.204 ( 1.559 -3.301 5.591) 6.677 2.390 ( 3.120 3.729 -0.257) 4.868 2.445 ( 2.237 2.331 5.343) 6.244 2.595 ( -3.262 -0.715 0.070) 3.340 2.641 ( -1.488 0.687 -2.233) 2.770 3.012 ( 0.669 -4.690 -12.586) 13.448 3.092 ( -1.027 -3.674 2.576) 4.603 3.147 ( -4.219 -3.101 -0.704) 5.283 3.283 ( -1.803 2.475 3.473) 4.630 3.461 ( 4.446 6.435 -2.182) 8.120 3.562 ( 1.205 2.871 0.800) 3.215 3.661 ( 1.208 0.732 -3.301) 3.590 3.913 ( -0.158 4.210 0.593) 4.254 4.032 ( 1.754 4.011 -4.328) 6.156 4.306 ( 0.739 0.567 3.736) 3.851 4.403 ( -0.904 -0.414 -1.033) 1.434 4.588 ( -1.249 -4.137 3.551) 5.593 4.676 ( 0.383 -0.901 -0.250) 1.011 4.871 ( -3.053 0.328 3.655) 4.773 5.035 ( -2.324 0.138 -3.784) 4.442 6.260 ( -1.070 0.367 7.377) 7.463 6.623 ( -0.525 -0.159 -9.419) 9.435 8.414 ( -0.049 -1.557 2.019) 2.550 8.486 ( 0.329 0.203 -1.462) 1.512 ======================= Grid point 272 (88/125) ======================= q-point: (-0.11 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -0.000 4.112 10.710) 11.473 1.212 ( 0.000 -5.364 18.895) 19.642 1.295 ( -0.000 0.700 -7.263) 7.297 1.498 ( 0.000 -1.623 2.601) 3.066 1.638 ( 0.000 -3.180 -4.008) 5.117 1.770 ( 0.000 -3.055 0.013) 3.055 2.245 ( 0.000 -2.772 5.563) 6.215 2.399 ( -0.000 2.242 2.151) 3.107 2.462 ( -0.000 5.010 0.704) 5.059 2.537 ( 0.000 -0.926 2.211) 2.397 2.648 ( 0.000 -1.953 -2.493) 3.167 3.049 ( 0.000 -2.695 -11.314) 11.630 3.103 ( 0.000 -3.441 1.592) 3.791 3.138 ( 0.000 -5.610 -0.190) 5.613 3.253 ( -0.000 1.493 1.506) 2.121 3.433 ( -0.000 9.626 -4.422) 10.593 3.562 ( -0.000 0.664 1.700) 1.825 3.672 ( -0.000 0.548 -2.908) 2.959 3.879 ( -0.000 3.803 1.197) 3.987 4.022 ( -0.000 2.771 -5.272) 5.956 4.312 ( -0.000 0.286 4.431) 4.440 4.398 ( 0.000 -0.362 -0.228) 0.428 4.603 ( 0.000 -3.646 3.569) 5.102 4.678 ( -0.000 0.545 0.286) 0.616 4.844 ( 0.000 -0.029 3.759) 3.759 5.014 ( -0.000 0.043 -4.015) 4.015 6.247 ( -0.000 0.305 7.607) 7.613 6.619 ( 0.000 -0.129 -9.596) 9.597 8.426 ( 0.000 -1.409 1.996) 2.444 8.487 ( -0.000 0.341 -0.994) 1.051 ======================= Grid point 275 (89/125) ======================= q-point: ( 0.22 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( -9.710 0.000 8.092) 12.639 1.252 ( 1.234 -0.000 4.208) 4.385 1.416 ( 3.049 -0.000 0.469) 3.085 1.572 ( -5.946 0.000 -3.992) 7.162 1.574 ( 2.788 -0.000 2.698) 3.880 1.836 ( 1.189 -0.000 -3.759) 3.943 2.312 ( -1.880 0.000 4.737) 5.096 2.387 ( 2.430 -0.000 8.298) 8.647 2.495 ( 4.386 -0.000 -4.627) 6.375 2.824 ( 6.739 -0.000 1.208) 6.847 2.872 ( -6.121 0.000 -6.973) 9.279 2.889 ( 10.314 -0.000 -0.643) 10.334 2.956 ( -9.551 0.000 3.038) 10.023 3.120 ( -2.994 0.000 -2.232) 3.735 3.219 ( -2.380 0.000 -1.312) 2.717 3.230 ( -1.207 0.000 -4.815) 4.964 3.646 ( 5.535 -0.000 -1.245) 5.673 3.649 ( -0.160 0.000 -1.043) 1.055 3.988 ( 2.277 -0.000 -0.890) 2.445 4.007 ( 4.420 -0.000 -1.378) 4.630 4.303 ( 0.622 -0.000 3.662) 3.714 4.469 ( 0.284 -0.000 -3.693) 3.703 4.574 ( -2.712 0.000 1.792) 3.251 4.586 ( -3.899 0.000 1.429) 4.153 5.074 ( 1.914 -0.000 2.138) 2.870 5.190 ( 1.347 -0.000 -2.636) 2.960 6.331 ( 0.732 -0.000 6.605) 6.645 6.657 ( 0.245 -0.000 -8.434) 8.437 8.417 ( -0.666 0.000 1.007) 1.207 8.464 ( -0.114 0.000 -1.298) 1.303 ======================= Grid point 276 (90/125) ======================= q-point: ( 0.33 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -7.536 -3.001 9.279) 12.325 1.262 ( -0.221 -0.844 4.044) 4.137 1.447 ( 0.448 0.452 -2.218) 2.308 1.472 ( -3.357 2.044 -5.122) 6.456 1.618 ( 0.799 -1.835 3.126) 3.712 1.842 ( -0.527 0.650 -3.732) 3.824 2.265 ( -3.856 -0.404 5.536) 6.758 2.417 ( 1.621 1.181 7.986) 8.234 2.537 ( 0.859 1.871 -5.544) 5.914 2.762 ( -6.666 -0.844 -2.739) 7.256 2.789 ( -7.875 -1.771 3.002) 8.612 2.938 ( 4.662 -1.544 2.688) 5.598 3.056 ( 4.443 2.625 -6.167) 8.042 3.101 ( 2.490 -1.823 -8.013) 8.587 3.204 ( 3.338 2.477 0.122) 4.159 3.228 ( 1.133 -0.215 -1.195) 1.661 3.636 ( -2.075 -1.524 2.448) 3.552 3.719 ( 2.006 -1.006 -1.809) 2.882 4.026 ( 2.428 1.826 -0.068) 3.039 4.073 ( 3.773 2.218 -1.385) 4.590 4.317 ( 0.832 -0.580 3.208) 3.365 4.463 ( -1.051 0.062 -3.079) 3.254 4.518 ( -3.443 -0.651 1.290) 3.734 4.537 ( -1.564 -0.881 0.541) 1.875 5.081 ( -1.135 0.063 1.865) 2.184 5.193 ( -1.032 0.024 -2.822) 3.005 6.334 ( -0.366 0.023 6.521) 6.531 6.656 ( -0.320 -0.011 -8.384) 8.390 8.404 ( -0.802 -0.097 1.096) 1.361 8.464 ( 0.174 -0.000 -1.783) 1.791 ======================= Grid point 277 (91/125) ======================= q-point: (-0.56 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -3.835 -5.562 10.385) 12.389 1.260 ( -1.091 -1.467 2.872) 3.404 1.432 ( -1.199 0.292 -3.204) 3.433 1.433 ( -0.404 0.030 -4.055) 4.075 1.622 ( -2.147 -2.068 2.217) 3.715 1.797 ( -4.389 0.444 -4.675) 6.428 2.185 ( -5.264 -1.061 7.171) 8.959 2.434 ( 1.746 1.467 7.204) 7.556 2.497 ( -2.334 3.258 -3.567) 5.365 2.662 ( -4.342 -0.108 1.447) 4.578 2.730 ( -2.196 -2.990 -2.787) 4.640 2.987 ( -1.102 -0.962 -7.281) 7.426 3.036 ( 0.051 1.704 -0.868) 1.913 3.157 ( -1.140 -3.908 -4.622) 6.159 3.288 ( 7.022 1.486 0.501) 7.195 3.317 ( 9.017 3.704 -0.331) 9.753 3.599 ( -3.266 -1.809 4.130) 5.567 3.729 ( -1.149 -0.131 -1.585) 1.962 4.036 ( 1.576 4.682 0.210) 4.945 4.102 ( 2.370 3.789 -0.713) 4.526 4.335 ( 0.801 0.460 2.179) 2.367 4.431 ( -1.963 -0.460 -1.056) 2.276 4.491 ( -1.192 -1.887 0.081) 2.234 4.544 ( 0.480 -3.686 -0.522) 3.753 5.036 ( -3.680 0.281 2.073) 4.233 5.156 ( -2.991 0.104 -3.145) 4.342 6.319 ( -1.262 0.129 6.622) 6.742 6.646 ( -0.787 -0.051 -8.594) 8.630 8.392 ( -0.756 -0.494 1.412) 1.676 8.470 ( 0.425 -0.040 -2.237) 2.278 ======================= Grid point 278 (92/125) ======================= q-point: (-0.44 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -1.347 -4.790 12.224) 13.198 1.234 ( -3.098 0.027 2.656) 4.081 1.384 ( -2.781 0.657 -4.076) 4.978 1.473 ( 2.092 -2.509 -0.670) 3.335 1.584 ( -4.170 -4.551 -0.580) 6.200 1.686 ( -7.978 -1.867 -5.177) 9.692 2.132 ( -1.424 -1.734 7.632) 7.955 2.438 ( -0.796 2.145 -1.599) 2.792 2.459 ( 2.087 2.191 6.962) 7.591 2.609 ( -2.004 0.193 0.154) 2.019 2.717 ( -1.873 -0.821 -3.873) 4.380 2.946 ( -2.081 -0.006 -10.755) 10.955 3.046 ( -0.152 -1.971 2.133) 2.908 3.142 ( -3.575 -3.659 -3.311) 6.094 3.371 ( 1.382 2.503 4.141) 5.032 3.431 ( 8.176 3.609 0.314) 8.943 3.583 ( 1.461 -0.206 0.936) 1.748 3.696 ( -1.767 1.022 -1.804) 2.724 4.015 ( 0.728 5.312 0.887) 5.434 4.108 ( 2.206 4.580 -0.948) 5.172 4.331 ( 0.266 2.327 1.284) 2.671 4.410 ( -1.493 -1.141 -1.164) 2.210 4.500 ( -0.432 -3.812 1.735) 4.211 4.596 ( 1.472 -4.138 -1.243) 4.564 4.956 ( -4.774 0.497 2.673) 5.494 5.095 ( -3.653 0.159 -3.435) 5.017 6.292 ( -1.533 0.263 6.851) 7.025 6.632 ( -0.902 -0.131 -8.967) 9.013 8.387 ( -0.526 -1.020 1.839) 2.168 8.479 ( 0.503 -0.084 -2.495) 2.547 ======================= Grid point 279 (93/125) ======================= q-point: (-0.33 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( -0.199 -0.758 12.421) 12.446 1.146 ( -5.191 1.108 7.860) 9.484 1.336 ( -2.260 0.383 -5.278) 5.755 1.477 ( -2.868 -1.706 1.651) 3.723 1.570 ( -3.971 -5.345 -2.175) 7.005 1.631 ( 0.021 -7.182 -5.634) 9.128 2.156 ( 1.556 -2.785 6.615) 7.344 2.439 ( 2.420 1.054 -0.160) 2.645 2.475 ( 1.540 2.441 6.866) 7.447 2.581 ( -1.354 -0.024 -1.995) 2.412 2.665 ( -3.366 1.551 -3.474) 5.079 2.939 ( -0.423 -3.643 -10.018) 10.668 3.052 ( -1.078 -2.431 0.353) 2.683 3.099 ( -3.597 -2.863 -0.939) 4.692 3.333 ( -1.252 3.797 6.808) 7.895 3.529 ( 5.434 2.931 -0.130) 6.176 3.616 ( 1.505 3.206 -1.055) 3.695 3.669 ( 0.051 0.347 -2.987) 3.007 3.984 ( 0.296 4.977 1.301) 5.152 4.109 ( 2.075 5.392 -2.644) 6.354 4.321 ( 0.374 1.447 2.340) 2.777 4.395 ( -0.923 -0.661 -0.966) 1.491 4.521 ( -0.977 -4.304 3.088) 5.387 4.647 ( 1.044 -2.837 -1.783) 3.509 4.876 ( -3.491 0.346 3.478) 4.940 5.037 ( -2.456 0.099 -3.671) 4.418 6.266 ( -1.031 0.371 7.125) 7.209 6.620 ( -0.579 -0.215 -9.327) 9.347 8.390 ( -0.224 -1.484 2.186) 2.652 8.487 ( 0.338 -0.055 -2.429) 2.453 ======================= Grid point 280 (94/125) ======================= q-point: (-0.22 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -0.000 6.451 8.236) 10.461 1.121 ( 0.000 -5.460 17.054) 17.907 1.307 ( -0.000 0.824 -6.403) 6.456 1.464 ( 0.000 -2.683 1.966) 3.326 1.572 ( 0.000 -5.016 -3.058) 5.875 1.694 ( 0.000 -6.614 -4.081) 7.772 2.199 ( 0.000 -3.124 6.375) 7.100 2.453 ( -0.000 4.236 4.120) 5.909 2.504 ( 0.000 -3.440 2.350) 4.166 2.538 ( -0.000 4.520 -2.234) 5.042 2.624 ( 0.000 -0.663 -2.982) 3.055 2.974 ( 0.000 -5.528 -10.502) 11.868 3.056 ( 0.000 -2.545 -0.471) 2.588 3.084 ( 0.000 -2.398 1.179) 2.672 3.292 ( -0.000 3.503 5.756) 6.738 3.567 ( -0.000 7.320 -3.714) 8.208 3.576 ( -0.000 1.150 1.355) 1.777 3.678 ( -0.000 0.073 -2.976) 2.977 3.949 ( -0.000 4.854 1.120) 4.981 4.087 ( -0.000 5.432 -4.218) 6.877 4.319 ( -0.000 0.647 3.569) 3.627 4.391 ( 0.000 -0.546 -0.442) 0.702 4.541 ( 0.000 -4.215 3.765) 5.652 4.672 ( 0.000 -1.386 -1.613) 2.126 4.843 ( 0.000 -0.013 3.873) 3.873 5.015 ( -0.000 0.025 -3.839) 3.839 6.253 ( -0.000 0.417 7.340) 7.352 6.616 ( 0.000 -0.230 -9.504) 9.507 8.401 ( 0.000 -1.702 2.267) 2.835 8.490 ( -0.000 0.065 -2.029) 2.030 ======================= Grid point 285 (95/125) ======================= q-point: (-0.67 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -3.245 0.000 9.901) 10.419 1.247 ( -0.997 0.000 4.157) 4.275 1.430 ( -1.520 0.000 -6.629) 6.802 1.437 ( -1.644 0.000 -3.648) 4.002 1.606 ( -2.013 0.000 3.347) 3.906 1.801 ( -5.061 0.000 -4.454) 6.742 2.177 ( -5.198 0.000 7.559) 9.174 2.446 ( 1.479 -0.000 6.906) 7.063 2.524 ( -3.273 0.000 -4.032) 5.193 2.680 ( -2.989 0.000 4.844) 5.692 2.687 ( -1.946 0.000 -5.336) 5.679 2.972 ( 0.292 -0.000 -2.974) 2.989 3.078 ( -0.931 0.000 -6.860) 6.923 3.103 ( -1.724 0.000 -2.988) 3.449 3.300 ( 6.397 -0.000 0.750) 6.441 3.350 ( 9.822 -0.000 -1.646) 9.959 3.581 ( -3.181 0.000 4.986) 5.914 3.727 ( -0.626 0.000 -1.883) 1.984 4.083 ( 2.907 -0.000 0.817) 3.019 4.129 ( 1.269 -0.000 0.580) 1.396 4.333 ( 1.153 -0.000 2.551) 2.800 4.443 ( -1.358 0.000 -2.334) 2.700 4.470 ( -0.965 0.000 0.204) 0.986 4.507 ( -1.210 0.000 -1.102) 1.637 5.038 ( -3.619 0.000 1.940) 4.106 5.157 ( -2.975 0.000 -3.045) 4.257 6.320 ( -1.228 0.000 6.593) 6.707 6.646 ( -0.807 0.000 -8.579) 8.617 8.388 ( -0.880 0.000 1.419) 1.669 8.470 ( 0.400 -0.000 -2.382) 2.416 ======================= Grid point 287 (96/125) ======================= q-point: (-0.56 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 1.201 -1.602 9.526) 9.734 1.229 ( -1.455 -0.521 3.422) 3.755 1.393 ( -3.115 0.362 -3.467) 4.675 1.431 ( 0.880 -1.940 -5.155) 5.578 1.545 ( -4.901 -0.919 1.286) 5.150 1.664 ( -9.819 -0.763 -4.464) 10.813 2.116 ( -1.577 -0.399 8.357) 8.513 2.458 ( -2.621 0.620 0.047) 2.694 2.476 ( 1.715 0.247 5.853) 6.104 2.637 ( -0.633 2.935 -0.475) 3.040 2.686 ( -0.841 -2.743 -4.821) 5.610 2.956 ( -1.961 0.531 -9.165) 9.388 3.036 ( -2.058 1.090 0.105) 2.331 3.084 ( -2.544 -3.536 -2.576) 5.061 3.398 ( 3.255 0.878 4.305) 5.468 3.491 ( 6.874 3.560 -0.816) 7.784 3.560 ( 1.579 -2.368 1.976) 3.465 3.706 ( -1.296 0.340 -1.515) 2.023 4.099 ( 0.826 4.981 2.216) 5.514 4.145 ( 1.401 -0.306 1.782) 2.288 4.351 ( 0.403 -0.683 1.971) 2.125 4.408 ( -1.253 1.721 -1.386) 2.540 4.471 ( 0.079 0.639 -1.353) 1.499 4.524 ( 1.284 -4.915 -2.122) 5.505 4.962 ( -4.787 0.184 2.435) 5.374 5.096 ( -3.683 0.055 -3.312) 4.953 6.295 ( -1.495 0.098 6.751) 6.916 6.630 ( -0.954 -0.059 -8.924) 8.975 8.376 ( -0.698 -0.382 1.848) 2.012 8.478 ( 0.470 -0.054 -2.910) 2.948 ======================= Grid point 288 (97/125) ======================= q-point: (-0.44 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 2.544 -0.513 10.221) 10.545 1.186 ( -3.128 2.575 3.621) 5.433 1.335 ( -2.791 -0.413 -3.589) 4.566 1.460 ( -4.158 -0.258 0.110) 4.168 1.480 ( -1.061 -5.551 -2.724) 6.274 1.538 ( -4.004 -4.430 -4.796) 7.659 2.122 ( 0.948 -1.553 7.054) 7.285 2.427 ( -1.027 -1.525 2.748) 3.306 2.508 ( 2.109 1.301 6.603) 7.053 2.608 ( 0.045 2.959 -4.624) 5.490 2.674 ( -2.442 -0.504 -5.672) 6.196 2.913 ( -1.606 0.311 -7.923) 8.090 3.006 ( -2.521 -3.504 -1.335) 4.519 3.067 ( -1.308 -1.226 -0.483) 1.857 3.389 ( -0.775 3.058 8.425) 8.996 3.568 ( 4.551 2.292 -0.076) 5.096 3.632 ( 3.123 -1.044 -1.876) 3.790 3.683 ( -0.716 1.270 -1.764) 2.288 4.066 ( 0.229 5.309 3.211) 6.209 4.171 ( 2.020 1.922 0.397) 2.817 4.347 ( -0.655 1.129 1.360) 1.885 4.384 ( -0.686 -0.218 -0.789) 1.067 4.473 ( -0.091 -1.130 0.238) 1.158 4.591 ( 1.772 -4.182 -3.208) 5.560 4.881 ( -3.808 0.214 3.337) 5.068 5.038 ( -2.566 0.036 -3.523) 4.359 6.270 ( -1.008 0.217 6.931) 7.007 6.616 ( -0.631 -0.162 -9.256) 9.279 8.371 ( -0.353 -0.884 2.212) 2.408 8.486 ( 0.321 -0.119 -3.145) 3.164 ======================= Grid point 289 (98/125) ======================= q-point: (-0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 0.000 -1.924 12.447) 12.595 1.099 ( -0.000 6.467 5.445) 8.454 1.314 ( 0.000 -0.259 -4.909) 4.916 1.423 ( 0.000 -2.341 0.710) 2.447 1.495 ( 0.000 -4.619 -2.198) 5.115 1.579 ( 0.000 -7.663 -5.314) 9.325 2.153 ( 0.000 -2.697 6.543) 7.077 2.444 ( 0.000 -3.850 3.779) 5.395 2.512 ( -0.000 2.970 6.756) 7.380 2.601 ( -0.000 3.648 -7.029) 7.919 2.625 ( -0.000 0.448 -4.443) 4.466 2.910 ( 0.000 -2.469 -7.760) 8.143 3.008 ( 0.000 -3.693 -1.933) 4.169 3.061 ( 0.000 -0.688 0.668) 0.959 3.353 ( -0.000 3.989 8.431) 9.327 3.597 ( -0.000 1.502 0.617) 1.623 3.653 ( -0.000 3.791 -2.613) 4.605 3.671 ( 0.000 -0.978 -2.588) 2.766 4.027 ( -0.000 5.282 2.673) 5.920 4.169 ( -0.000 4.327 -1.979) 4.758 4.331 ( -0.000 0.840 2.494) 2.631 4.382 ( 0.000 -0.548 -0.619) 0.827 4.484 ( 0.000 -2.577 1.976) 3.247 4.636 ( 0.000 -3.110 -3.378) 4.592 4.843 ( -0.000 0.021 3.994) 3.994 5.015 ( 0.000 -0.017 -3.650) 3.650 6.259 ( -0.000 0.319 7.077) 7.084 6.612 ( 0.000 -0.238 -9.414) 9.417 8.377 ( 0.000 -1.310 2.354) 2.694 8.490 ( 0.000 -0.127 -2.965) 2.968 ======================= Grid point 296 (99/125) ======================= q-point: (-0.56 0.44 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 3.487 -0.000 7.247) 8.042 1.207 ( -0.871 0.000 3.443) 3.551 1.330 ( -3.859 0.000 -2.646) 4.679 1.431 ( -0.700 0.000 -3.359) 3.432 1.464 ( -3.359 0.000 -0.692) 3.430 1.499 ( -6.390 0.000 -3.706) 7.387 2.110 ( 0.542 -0.000 7.160) 7.180 2.413 ( -2.079 0.000 3.675) 4.223 2.517 ( 2.377 -0.000 6.177) 6.619 2.648 ( -0.900 0.000 -1.150) 1.461 2.655 ( -0.698 0.000 -10.728) 10.750 2.932 ( -1.234 0.000 -9.312) 9.393 2.963 ( -4.189 0.000 0.914) 4.288 3.058 ( -0.216 0.000 -0.740) 0.771 3.415 ( -0.537 0.000 8.824) 8.840 3.599 ( 3.599 -0.000 -0.081) 3.600 3.608 ( 3.642 -0.000 -2.051) 4.180 3.693 ( -0.378 0.000 -1.386) 1.437 4.123 ( -0.142 0.000 5.371) 5.373 4.172 ( 1.803 -0.000 1.045) 2.085 4.347 ( -0.231 0.000 1.869) 1.883 4.389 ( -1.476 0.000 -0.826) 1.691 4.483 ( -0.151 0.000 -1.775) 1.782 4.542 ( 2.998 -0.000 -4.416) 5.337 4.883 ( -3.919 0.000 3.288) 5.115 5.039 ( -2.610 0.000 -3.454) 4.329 6.272 ( -1.002 0.000 6.861) 6.934 6.615 ( -0.653 0.000 -9.231) 9.254 8.364 ( -0.400 0.000 2.203) 2.239 8.485 ( 0.310 -0.000 -3.405) 3.419 ======================= Grid point 298 (100/125) ======================= q-point: (-0.44 0.44 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -0.000 0.373 7.417) 7.426 1.183 ( -0.000 3.770 3.519) 5.157 1.296 ( 0.000 -1.609 -2.911) 3.326 1.400 ( 0.000 -0.608 -1.286) 1.423 1.442 ( 0.000 -1.937 -1.557) 2.485 1.482 ( 0.000 -3.880 -4.177) 5.701 2.122 ( 0.000 -1.098 6.459) 6.551 2.399 ( 0.000 -1.592 5.038) 5.283 2.542 ( -0.000 0.935 8.005) 8.060 2.632 ( -0.000 0.280 -5.490) 5.497 2.642 ( -0.000 1.442 -10.968) 11.063 2.903 ( -0.000 1.580 -4.597) 4.861 2.948 ( 0.000 -3.798 -2.226) 4.402 3.057 ( 0.000 -0.063 -0.687) 0.690 3.401 ( -0.000 1.822 9.446) 9.620 3.622 ( -0.000 1.738 -0.430) 1.790 3.650 ( 0.000 -1.658 -1.729) 2.395 3.688 ( -0.000 0.969 -1.683) 1.942 4.105 ( -0.000 4.123 4.919) 6.418 4.195 ( 0.000 -0.842 1.068) 1.360 4.342 ( -0.000 0.478 1.748) 1.812 4.375 ( 0.000 -0.314 -0.696) 0.764 4.476 ( -0.000 1.146 -1.229) 1.680 4.585 ( 0.000 -2.877 -4.973) 5.745 4.844 ( -0.000 0.017 4.068) 4.068 5.014 ( 0.000 -0.017 -3.531) 3.531 6.263 ( -0.000 0.114 6.926) 6.927 6.610 ( 0.000 -0.104 -9.363) 9.363 8.362 ( 0.000 -0.488 2.345) 2.395 8.488 ( 0.000 -0.079 -3.500) 3.501 ======================= Grid point 340 (101/125) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 0.000 0.000 -9.845) 9.845 1.105 ( 0.000 0.000 9.845) 9.845 1.578 ( 0.000 0.000 -3.634) 3.634 1.578 ( 0.000 0.000 3.634) 3.634 1.619 ( 0.000 0.000 -14.657) 14.657 1.619 ( 0.000 0.000 14.657) 14.657 2.330 ( 0.000 0.000 -2.439) 2.439 2.330 ( 0.000 0.000 2.439) 2.439 2.604 ( 0.000 0.000 -3.097) 3.097 2.604 ( 0.000 0.000 3.097) 3.097 2.743 ( 0.000 0.000 -19.237) 19.237 2.743 ( 0.000 0.000 19.237) 19.237 3.181 ( 0.000 0.000 -2.498) 2.498 3.181 ( 0.000 0.000 2.498) 2.498 3.254 ( 0.000 0.000 -1.844) 1.844 3.254 ( 0.000 0.000 1.844) 1.844 3.607 ( 0.000 0.000 -2.792) 2.792 3.607 ( 0.000 0.000 2.792) 2.792 3.902 ( 0.000 0.000 -3.628) 3.628 3.902 ( 0.000 0.000 3.628) 3.628 4.380 ( 0.000 0.000 -2.038) 2.038 4.380 ( 0.000 0.000 2.038) 2.038 4.677 ( 0.000 0.000 -0.470) 0.470 4.677 ( 0.000 0.000 0.470) 0.470 4.927 ( 0.000 0.000 -4.124) 4.124 4.927 ( 0.000 0.000 4.124) 4.124 6.422 ( 0.000 0.000 -9.088) 9.088 6.422 ( 0.000 0.000 9.088) 9.088 8.468 ( 0.000 0.000 -1.047) 1.047 8.468 ( 0.000 0.000 1.047) 1.047 ======================= Grid point 342 (102/125) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 4.424 -0.908 -8.468) 9.597 1.153 ( 4.424 -0.908 8.468) 9.597 1.562 ( 0.049 1.718 -8.370) 8.544 1.562 ( 0.049 1.718 8.370) 8.544 1.648 ( 2.776 2.464 -9.163) 9.887 1.648 ( 2.776 2.464 9.163) 9.887 2.305 ( -2.525 -0.885 -1.969) 3.321 2.305 ( -2.525 -0.885 1.969) 3.321 2.604 ( 0.465 0.423 -1.301) 1.445 2.604 ( 0.465 0.423 1.301) 1.445 2.738 ( -0.212 0.991 -17.177) 17.206 2.738 ( -0.212 0.991 17.177) 17.206 3.193 ( 2.235 4.232 -0.606) 4.825 3.193 ( 2.235 4.232 0.606) 4.825 3.280 ( 0.656 -5.818 -2.353) 6.310 3.280 ( 0.656 -5.818 2.353) 6.310 3.584 ( -2.580 -0.517 -2.889) 3.908 3.584 ( -2.580 -0.517 2.889) 3.908 3.906 ( -0.207 -1.489 -3.062) 3.412 3.906 ( -0.207 -1.489 3.062) 3.412 4.373 ( -0.538 0.140 -2.462) 2.524 4.373 ( -0.538 0.140 2.462) 2.524 4.681 ( 0.566 0.997 -0.774) 1.383 4.681 ( 0.566 0.997 0.774) 1.383 4.950 ( 2.616 -0.087 -4.064) 4.834 4.950 ( 2.616 -0.087 4.064) 4.834 6.429 ( 0.803 -0.029 -8.934) 8.970 6.429 ( 0.803 -0.029 8.934) 8.970 8.464 ( -0.280 0.366 -1.121) 1.212 8.464 ( -0.280 0.366 1.121) 1.212 ======================= Grid point 344 (103/125) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 4.528 -1.061 -6.020) 7.608 1.245 ( 4.528 -1.061 6.020) 7.608 1.548 ( 0.317 5.117 -7.776) 9.314 1.548 ( 0.317 5.117 7.776) 9.314 1.661 ( 1.095 1.337 -4.206) 4.547 1.661 ( 1.095 1.337 4.206) 4.547 2.291 ( 0.911 -0.858 -2.526) 2.819 2.291 ( 0.911 -0.858 2.526) 2.819 2.619 ( 1.368 0.034 -5.217) 5.393 2.619 ( 1.368 0.034 5.217) 5.393 2.724 ( -0.010 1.234 -11.847) 11.911 2.724 ( -0.010 1.234 11.847) 11.911 3.187 ( 0.292 2.206 -2.174) 3.111 3.187 ( 0.292 2.206 2.174) 3.111 3.322 ( -2.200 -2.815 -1.383) 3.831 3.322 ( -2.200 -2.815 1.383) 3.831 3.559 ( 0.096 -2.916 -3.487) 4.547 3.559 ( 0.096 -2.916 3.487) 4.547 3.918 ( 0.022 -1.860 -1.828) 2.609 3.918 ( 0.022 -1.860 1.828) 2.609 4.368 ( 0.248 0.047 -3.260) 3.270 4.368 ( 0.248 0.047 3.260) 3.270 4.669 ( -0.807 1.929 -1.037) 2.334 4.669 ( -0.807 1.929 1.037) 2.334 5.014 ( 4.168 -0.161 -3.689) 5.568 5.014 ( 4.168 -0.161 3.689) 5.568 6.448 ( 1.240 -0.057 -8.552) 8.642 6.448 ( 1.240 -0.057 8.552) 8.642 8.454 ( -0.416 0.558 -1.238) 1.420 8.454 ( -0.416 0.558 1.238) 1.420 ======================= Grid point 346 (104/125) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 2.845 -0.566 -4.825) 5.629 1.317 ( 2.845 -0.566 4.825) 5.629 1.476 ( -2.676 6.101 -2.715) 7.194 1.476 ( -2.676 6.101 2.715) 7.194 1.684 ( 1.289 -0.923 -1.832) 2.423 1.684 ( 1.289 -0.923 1.832) 2.423 2.343 ( 3.643 -0.102 -3.334) 4.939 2.343 ( 3.643 -0.102 3.334) 4.939 2.635 ( 0.268 0.633 -12.674) 12.693 2.635 ( 0.268 0.633 12.674) 12.693 2.746 ( 3.949 0.113 -2.039) 4.445 2.746 ( 3.949 0.113 2.039) 4.446 3.175 ( -0.150 1.238 -2.737) 3.007 3.175 ( -0.150 1.238 2.737) 3.007 3.228 ( -8.642 -0.802 -1.789) 8.862 3.228 ( -8.642 -0.802 1.789) 8.862 3.637 ( 3.992 -4.342 -2.737) 6.502 3.637 ( 3.992 -4.342 2.737) 6.502 3.933 ( 0.362 -0.962 -0.736) 1.264 3.933 ( 0.362 -0.962 0.736) 1.264 4.380 ( 0.834 -0.224 -3.714) 3.813 4.380 ( 0.834 -0.224 3.714) 3.813 4.627 ( -1.856 2.237 -1.106) 3.110 4.627 ( -1.856 2.237 1.106) 3.110 5.085 ( 3.504 -0.110 -3.153) 4.715 5.085 ( 3.504 -0.110 3.153) 4.715 6.470 ( 1.096 -0.063 -8.132) 8.206 6.470 ( 1.096 -0.063 8.132) 8.206 8.443 ( -0.351 0.488 -1.274) 1.408 8.443 ( -0.351 0.488 1.274) 1.408 ======================= Grid point 348 (105/125) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 0.540 0.231 -3.556) 3.604 1.349 ( 0.540 0.231 3.556) 3.604 1.404 ( -1.043 2.079 -1.050) 2.552 1.404 ( -1.043 2.079 1.050) 2.552 1.706 ( 0.403 -0.525 -3.138) 3.207 1.706 ( 0.403 -0.525 3.138) 3.207 2.392 ( 1.589 0.082 -4.000) 4.305 2.392 ( 1.589 0.082 4.000) 4.305 2.628 ( -0.171 0.430 -14.670) 14.677 2.628 ( -0.171 0.430 14.670) 14.677 2.854 ( 7.163 -0.219 -2.080) 7.462 2.854 ( 7.163 -0.219 2.080) 7.462 3.064 ( -8.639 0.219 -2.363) 8.959 3.064 ( -8.639 0.219 2.363) 8.959 3.172 ( -0.190 0.022 -3.001) 3.007 3.172 ( -0.190 0.022 3.001) 3.007 3.722 ( 1.947 -2.142 -1.939) 3.484 3.722 ( 1.947 -2.142 1.939) 3.484 3.942 ( 0.245 -0.039 -0.212) 0.326 3.942 ( 0.245 -0.039 0.212) 0.326 4.395 ( 0.529 -0.262 -3.615) 3.663 4.395 ( 0.529 -0.262 3.615) 3.663 4.584 ( -1.135 1.161 -0.593) 1.729 4.584 ( -1.135 1.161 0.593) 1.729 5.129 ( 1.330 -0.033 -2.799) 3.099 5.129 ( 1.330 -0.033 2.799) 3.099 6.484 ( 0.433 -0.028 -7.865) 7.877 6.484 ( 0.433 -0.028 7.865) 7.877 8.435 ( -0.135 0.192 -1.247) 1.269 8.435 ( -0.135 0.192 1.247) 1.269 ======================= Grid point 360 (106/125) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 4.810 -0.000 -6.161) 7.816 1.236 ( 4.810 -0.000 6.161) 7.816 1.589 ( 1.725 -0.000 -8.460) 8.634 1.589 ( 1.725 -0.000 8.460) 8.634 1.672 ( -1.396 0.000 -8.516) 8.630 1.672 ( -1.396 0.000 8.516) 8.630 2.285 ( 1.434 -0.000 -1.175) 1.854 2.285 ( 1.434 -0.000 1.175) 1.854 2.619 ( 1.228 -0.000 -4.097) 4.277 2.619 ( 1.228 -0.000 4.097) 4.277 2.735 ( -0.225 0.000 -13.408) 13.410 2.735 ( -0.225 0.000 13.408) 13.410 3.205 ( -1.823 0.000 -0.684) 1.947 3.205 ( -1.823 0.000 0.684) 1.947 3.298 ( 1.181 -0.000 -1.196) 1.680 3.298 ( 1.181 -0.000 1.196) 1.680 3.534 ( -1.287 0.000 -3.856) 4.065 3.534 ( -1.287 0.000 3.856) 4.065 3.905 ( 0.768 -0.000 -1.854) 2.007 3.905 ( 0.768 -0.000 1.854) 2.007 4.369 ( 0.147 -0.000 -3.348) 3.351 4.369 ( 0.147 -0.000 3.348) 3.351 4.684 ( -0.927 0.000 -0.289) 0.971 4.684 ( -0.927 0.000 0.289) 0.971 5.013 ( 4.206 -0.000 -3.763) 5.643 5.013 ( 4.206 -0.000 3.763) 5.643 6.448 ( 1.239 -0.000 -8.613) 8.701 6.448 ( 1.239 -0.000 8.613) 8.701 8.458 ( -0.492 0.000 -0.954) 1.074 8.458 ( -0.492 0.000 0.954) 1.074 ======================= Grid point 362 (107/125) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 3.189 -0.328 -4.687) 5.679 1.309 ( 3.189 -0.328 4.687) 5.679 1.547 ( -5.650 2.700 -5.138) 8.100 1.547 ( -5.650 2.700 5.138) 8.100 1.669 ( 1.714 -0.792 -7.378) 7.616 1.669 ( 1.714 -0.792 7.378) 7.616 2.344 ( 4.280 0.165 -2.137) 4.787 2.344 ( 4.280 0.165 2.137) 4.787 2.640 ( 0.624 0.111 -12.146) 12.163 2.640 ( 0.624 0.111 12.146) 12.163 2.752 ( 3.363 0.408 -3.680) 5.002 2.752 ( 3.363 0.408 3.680) 5.002 3.169 ( -3.132 -0.781 -3.193) 4.540 3.169 ( -3.132 -0.781 3.194) 4.540 3.241 ( -5.637 1.111 -2.460) 6.250 3.241 ( -5.637 1.111 2.460) 6.250 3.576 ( 3.882 -2.591 -2.630) 5.357 3.576 ( 3.882 -2.591 2.630) 5.357 3.931 ( 2.202 0.219 -0.542) 2.279 3.931 ( 2.202 0.219 0.542) 2.279 4.377 ( 0.623 -0.106 -3.953) 4.003 4.377 ( 0.623 -0.106 3.953) 4.003 4.650 ( -2.502 0.700 -0.620) 2.671 4.650 ( -2.502 0.700 0.620) 2.671 5.084 ( 3.597 -0.023 -3.291) 4.876 5.084 ( 3.597 -0.023 3.291) 4.876 6.469 ( 1.111 -0.028 -8.199) 8.274 6.469 ( 1.111 -0.028 8.199) 8.274 8.448 ( -0.541 0.193 -0.994) 1.148 8.448 ( -0.541 0.193 0.994) 1.148 ======================= Grid point 364 (108/125) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 0.898 -0.131 -4.099) 4.199 1.348 ( 0.898 -0.131 4.099) 4.199 1.423 ( -5.802 0.419 -5.488) 7.997 1.423 ( -5.802 0.419 5.488) 7.997 1.705 ( 1.701 0.248 -6.137) 6.373 1.705 ( 1.701 0.248 6.137) 6.373 2.398 ( 1.780 0.526 -3.903) 4.321 2.398 ( 1.780 0.526 3.903) 4.321 2.635 ( -0.618 0.386 -14.276) 14.294 2.635 ( -0.618 0.386 14.276) 14.294 2.855 ( 7.653 0.255 -1.556) 7.814 2.855 ( 7.653 0.255 1.556) 7.814 3.054 ( -9.039 -0.944 -3.507) 9.742 3.054 ( -9.039 -0.944 3.507) 9.742 3.185 ( -0.187 1.221 -2.223) 2.543 3.185 ( -0.187 1.221 2.223) 2.543 3.666 ( 2.863 -3.770 -1.134) 4.868 3.666 ( 2.863 -3.770 1.134) 4.868 3.968 ( 2.674 2.206 -0.345) 3.484 3.968 ( 2.674 2.206 0.345) 3.484 4.389 ( 0.479 -0.433 -3.953) 4.006 4.389 ( 0.479 -0.433 3.953) 4.006 4.595 ( -2.891 0.371 -0.354) 2.936 4.595 ( -2.891 0.371 0.354) 2.936 5.130 ( 1.424 0.038 -2.905) 3.235 5.130 ( 1.424 0.038 2.905) 3.235 6.484 ( 0.472 -0.023 -7.893) 7.908 6.484 ( 0.472 -0.023 7.893) 7.908 8.438 ( -0.422 0.126 -1.140) 1.222 8.438 ( -0.422 0.126 1.140) 1.222 ======================= Grid point 366 (109/125) ======================= q-point: (-0.56 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -2.365 -2.174 -3.243) 4.565 1.332 ( -2.365 -2.174 3.243) 4.565 1.372 ( -1.400 -1.333 -2.256) 2.971 1.372 ( -1.400 -1.333 2.256) 2.971 1.719 ( 0.321 0.985 -4.787) 4.898 1.719 ( 0.321 0.985 4.787) 4.898 2.397 ( -1.303 0.639 -5.298) 5.493 2.397 ( -1.303 0.639 5.298) 5.493 2.622 ( -0.723 -0.404 -12.502) 12.529 2.622 ( -0.723 -0.404 12.502) 12.529 2.865 ( -6.565 1.334 -4.024) 7.814 2.865 ( -6.565 1.334 4.024) 7.814 3.042 ( 6.695 -2.305 -3.084) 7.723 3.042 ( 6.695 -2.305 3.084) 7.723 3.188 ( 1.994 1.708 -1.719) 3.138 3.188 ( 1.994 1.708 1.719) 3.138 3.715 ( -0.483 -2.343 -1.847) 3.023 3.715 ( -0.483 -2.343 1.847) 3.023 3.983 ( 2.049 4.435 -1.080) 5.004 3.983 ( 2.050 4.435 1.080) 5.004 4.396 ( -0.258 -0.246 -3.442) 3.460 4.396 ( -0.258 -0.246 3.442) 3.460 4.560 ( -1.208 -1.721 -0.735) 2.228 4.560 ( -1.208 -1.721 0.735) 2.228 5.131 ( -1.228 0.116 -2.792) 3.052 5.131 ( -1.228 0.116 2.792) 3.052 6.485 ( -0.392 0.018 -7.827) 7.837 6.485 ( -0.392 0.018 7.827) 7.837 8.433 ( -0.193 -0.167 -1.362) 1.385 8.433 ( -0.193 -0.167 1.362) 1.385 ======================= Grid point 368 (110/125) ======================= q-point: (-0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -2.312 -1.398 -4.699) 5.420 1.317 ( -2.312 -1.398 4.699) 5.420 1.378 ( 0.151 -5.318 -5.611) 7.732 1.378 ( 0.151 -5.318 5.611) 7.732 1.695 ( -2.451 0.485 -3.258) 4.106 1.695 ( -2.451 0.485 3.258) 4.106 2.350 ( -2.864 0.885 -5.766) 6.498 2.350 ( -2.863 0.885 5.766) 6.498 2.618 ( -0.615 -1.507 -9.928) 10.061 2.618 ( -0.615 -1.507 9.928) 10.061 2.757 ( -3.842 1.593 -4.188) 5.902 2.757 ( -3.842 1.593 4.188) 5.902 3.133 ( 0.289 -3.422 -3.482) 4.891 3.133 ( 0.289 -3.422 3.482) 4.891 3.262 ( 8.427 2.839 -0.698) 8.920 3.262 ( 8.427 2.839 0.698) 8.920 3.682 ( -3.476 1.034 -2.883) 4.633 3.682 ( -3.476 1.034 2.883) 4.633 3.978 ( 1.692 4.973 -1.732) 5.531 3.978 ( 1.692 4.973 1.732) 5.531 4.383 ( -0.962 0.204 -3.232) 3.378 4.383 ( -0.962 0.204 3.232) 3.378 4.581 ( 0.714 -3.731 -1.704) 4.163 4.581 ( 0.714 -3.731 1.704) 4.163 5.088 ( -3.384 0.206 -3.025) 4.544 5.088 ( -3.384 0.206 3.025) 4.544 6.471 ( -1.079 0.058 -8.023) 8.095 6.471 ( -1.079 0.058 8.023) 8.095 8.434 ( 0.060 -0.552 -1.612) 1.705 8.434 ( 0.060 -0.552 1.612) 1.705 ======================= Grid point 370 (111/125) ======================= q-point: (-0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -3.702 1.110 -5.888) 7.043 1.264 ( -3.702 1.110 5.888) 7.043 1.444 ( 0.675 -7.719 -9.985) 12.639 1.444 ( 0.675 -7.719 9.985) 12.639 1.635 ( -4.424 -1.918 -1.781) 5.140 1.635 ( -4.424 -1.918 1.781) 5.140 2.309 ( -0.202 1.343 -5.529) 5.693 2.309 ( -0.202 1.343 5.529) 5.693 2.613 ( -1.364 -1.023 -4.881) 5.170 2.613 ( -1.364 -1.023 4.881) 5.170 2.711 ( -0.748 0.087 -7.867) 7.903 2.711 ( -0.748 0.087 7.867) 7.903 3.142 ( -1.762 -3.393 -2.389) 4.508 3.142 ( -1.762 -3.393 2.389) 4.508 3.374 ( 5.706 3.634 -1.197) 6.870 3.374 ( 5.706 3.634 1.197) 6.870 3.608 ( -2.012 2.789 -3.148) 4.662 3.608 ( -2.012 2.789 3.148) 4.662 3.968 ( 1.375 4.737 -2.272) 5.431 3.968 ( 1.375 4.737 2.272) 5.431 4.368 ( -0.461 0.020 -2.938) 2.974 4.368 ( -0.461 0.020 2.938) 2.974 4.624 ( 0.540 -3.827 -2.010) 4.357 4.624 ( 0.540 -3.827 2.010) 4.357 5.017 ( -4.104 0.281 -3.537) 5.425 5.017 ( -4.104 0.281 3.537) 5.425 6.449 ( -1.247 0.066 -8.396) 8.488 6.449 ( -1.247 0.066 8.396) 8.488 8.442 ( 0.223 -0.852 -1.763) 1.971 8.442 ( 0.223 -0.852 1.763) 1.971 ======================= Grid point 372 (112/125) ======================= q-point: (-0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -3.964 2.228 -7.564) 8.825 1.178 ( -3.964 2.228 7.564) 8.825 1.504 ( 0.485 -5.776 -11.428) 12.814 1.504 ( 0.485 -5.776 11.428) 12.814 1.588 ( -3.681 -4.414 -4.191) 7.114 1.588 ( -3.681 -4.414 4.191) 7.114 2.326 ( 2.806 1.563 -4.657) 5.657 2.326 ( 2.806 1.563 4.657) 5.657 2.593 ( -1.395 -0.997 -2.702) 3.200 2.593 ( -1.395 -0.997 2.702) 3.200 2.714 ( -0.019 -1.593 -13.974) 14.064 2.714 ( -0.019 -1.593 13.974) 14.064 3.131 ( -2.381 -3.731 -1.218) 4.591 3.131 ( -2.381 -3.731 1.218) 4.591 3.382 ( 0.656 6.844 -5.092) 8.556 3.382 ( 0.656 6.844 5.092) 8.556 3.597 ( 1.707 1.074 -2.549) 3.250 3.597 ( 1.707 1.074 2.549) 3.250 3.952 ( 0.773 4.357 -3.000) 5.346 3.952 ( 0.773 4.357 3.000) 5.346 4.369 ( 0.390 -0.281 -2.256) 2.307 4.369 ( 0.390 -0.281 2.256) 2.307 4.651 ( -0.465 -2.923 -2.191) 3.682 4.651 ( -0.465 -2.923 2.191) 3.682 4.953 ( -2.681 0.213 -4.030) 4.844 4.953 ( -2.681 0.213 4.030) 4.844 6.430 ( -0.812 0.053 -8.783) 8.820 6.430 ( -0.812 0.053 8.783) 8.820 8.453 ( 0.203 -0.924 -1.704) 1.949 8.453 ( 0.203 -0.924 1.704) 1.949 ======================= Grid point 374 (113/125) ======================= q-point: (-0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -0.000 1.960 -9.197) 9.403 1.121 ( -0.000 1.960 9.197) 9.403 1.560 ( 0.000 -2.262 -3.349) 4.041 1.560 ( 0.000 -2.262 3.349) 4.041 1.573 ( 0.000 -5.584 -14.921) 15.931 1.573 ( 0.000 -5.584 14.921) 15.931 2.345 ( -0.000 1.731 -3.792) 4.168 2.345 ( -0.000 1.731 3.792) 4.168 2.591 ( 0.000 -1.566 -2.790) 3.199 2.591 ( 0.000 -1.566 2.790) 3.199 2.727 ( 0.000 -1.746 -17.157) 17.246 2.727 ( 0.000 -1.746 17.157) 17.246 3.134 ( 0.000 -3.739 -1.125) 3.905 3.134 ( 0.000 -3.739 1.125) 3.905 3.330 ( -0.000 7.112 -5.044) 8.719 3.330 ( -0.000 7.112 5.044) 8.719 3.611 ( -0.000 0.480 -2.780) 2.821 3.611 ( -0.000 0.480 2.780) 2.821 3.928 ( -0.000 3.288 -3.462) 4.775 3.928 ( -0.000 3.288 3.462) 4.775 4.377 ( 0.000 -0.342 -1.916) 1.947 4.377 ( 0.000 -0.342 1.916) 1.947 4.662 ( 0.000 -1.877 -1.852) 2.637 4.662 ( 0.000 -1.877 1.852) 2.637 4.928 ( -0.000 0.098 -4.155) 4.156 4.928 ( -0.000 0.098 4.155) 4.156 6.422 ( -0.000 0.042 -9.000) 9.000 6.422 ( -0.000 0.042 9.000) 9.000 8.462 ( 0.000 -0.732 -1.441) 1.617 8.462 ( 0.000 -0.732 1.441) 1.617 ======================= Grid point 380 (114/125) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 1.138 -0.000 -4.051) 4.208 1.347 ( 1.138 -0.000 4.051) 4.208 1.424 ( -7.765 0.000 -8.143) 11.252 1.424 ( -7.765 0.000 8.143) 11.252 1.708 ( 2.205 -0.000 -7.756) 8.063 1.708 ( 2.205 -0.000 7.756) 8.063 2.403 ( 1.841 -0.000 -4.150) 4.540 2.403 ( 1.841 -0.000 4.150) 4.540 2.638 ( -0.781 0.000 -13.460) 13.482 2.638 ( -0.781 0.000 13.460) 13.482 2.858 ( 7.952 -0.000 -1.576) 8.106 2.858 ( 7.952 -0.000 1.576) 8.106 3.046 ( -9.073 0.000 -4.441) 10.102 3.046 ( -9.073 0.000 4.441) 10.102 3.196 ( -0.494 0.000 -0.539) 0.731 3.196 ( -0.494 0.000 0.539) 0.731 3.634 ( 3.360 -0.000 -0.130) 3.363 3.634 ( 3.360 -0.000 0.130) 3.363 3.987 ( 3.648 -0.000 -0.545) 3.689 3.987 ( 3.648 -0.000 0.545) 3.689 4.385 ( 0.348 -0.000 -4.118) 4.133 4.385 ( 0.348 -0.000 4.118) 4.133 4.597 ( -3.548 0.000 -0.340) 3.565 4.597 ( -3.548 0.000 0.340) 3.565 5.130 ( 1.462 -0.000 -2.969) 3.309 5.130 ( 1.462 -0.000 2.969) 3.309 6.484 ( 0.488 -0.000 -7.903) 7.918 6.484 ( 0.488 -0.000 7.903) 7.918 8.439 ( -0.536 0.000 -1.096) 1.220 8.439 ( -0.536 0.000 1.096) 1.220 ======================= Grid point 382 (115/125) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( -5.481 -1.464 -9.526) 11.088 1.298 ( -5.481 -1.464 9.526) 11.088 1.362 ( -0.563 -0.213 -4.383) 4.425 1.362 ( -0.563 -0.213 4.383) 4.425 1.731 ( 0.286 0.435 -6.361) 6.382 1.731 ( 0.286 0.435 6.361) 6.382 2.407 ( -1.053 0.469 -6.817) 6.913 2.407 ( -1.053 0.469 6.816) 6.913 2.616 ( -1.703 -0.267 -9.883) 10.032 2.616 ( -1.703 -0.267 9.883) 10.032 2.890 ( -6.640 1.437 -6.237) 9.222 2.890 ( -6.640 1.436 6.237) 9.222 3.006 ( 6.270 -1.839 -3.232) 7.289 3.006 ( 6.270 -1.839 3.232) 7.289 3.211 ( 3.002 0.969 -0.526) 3.198 3.211 ( 3.001 0.969 0.526) 3.198 3.680 ( 0.867 -1.483 -1.936) 2.588 3.680 ( 0.867 -1.483 1.936) 2.588 4.044 ( 3.563 2.502 -1.418) 4.579 4.044 ( 3.563 2.502 1.418) 4.579 4.390 ( -0.008 -0.361 -3.623) 3.641 4.390 ( -0.008 -0.361 3.623) 3.641 4.538 ( -3.143 -0.884 -0.491) 3.301 4.538 ( -3.143 -0.884 0.491) 3.301 5.132 ( -1.170 0.066 -2.848) 3.080 5.132 ( -1.170 0.066 2.848) 3.080 6.485 ( -0.366 0.005 -7.799) 7.807 6.485 ( -0.366 0.005 7.799) 7.807 8.431 ( -0.406 -0.066 -1.433) 1.491 8.431 ( -0.406 -0.066 1.433) 1.491 ======================= Grid point 384 (116/125) ======================= q-point: (-0.56 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -2.155 -4.547 -10.128) 11.309 1.255 ( -2.155 -4.547 10.128) 11.309 1.347 ( -1.273 -0.240 -3.431) 3.667 1.347 ( -1.273 -0.240 3.431) 3.667 1.700 ( -3.721 0.163 -4.640) 5.950 1.700 ( -3.721 0.163 4.640) 5.950 2.367 ( -2.404 1.066 -8.350) 8.754 2.367 ( -2.404 1.066 8.350) 8.754 2.593 ( -1.422 -1.495 -6.593) 6.908 2.593 ( -1.422 -1.495 6.593) 6.908 2.789 ( -3.310 2.245 -7.264) 8.292 2.789 ( -3.310 2.245 7.264) 8.292 3.082 ( 0.400 -2.900 -2.866) 4.097 3.082 ( 0.400 -2.900 2.866) 4.097 3.302 ( 8.175 2.052 -0.799) 8.466 3.302 ( 8.175 2.052 0.799) 8.466 3.679 ( -1.948 -0.820 -3.221) 3.853 3.679 ( -1.948 -0.820 3.221) 3.853 4.067 ( 2.695 5.569 -2.238) 6.579 4.067 ( 2.695 5.569 2.238) 6.579 4.386 ( -0.655 0.162 -2.613) 2.699 4.386 ( -0.655 0.162 2.613) 2.699 4.519 ( -0.897 -3.859 -1.747) 4.330 4.519 ( -0.897 -3.859 1.747) 4.330 5.091 ( -3.304 0.173 -2.996) 4.464 5.091 ( -3.304 0.173 2.996) 4.464 6.471 ( -1.070 0.030 -7.921) 7.993 6.471 ( -1.070 0.030 7.921) 7.993 8.427 ( -0.196 -0.359 -1.860) 1.905 8.427 ( -0.196 -0.359 1.860) 1.905 ======================= Grid point 386 (117/125) ======================= q-point: (-0.44 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -1.624 -2.201 -6.878) 7.402 1.263 ( -1.624 -2.201 6.878) 7.402 1.341 ( -0.222 -4.114 -6.547) 7.735 1.341 ( -0.222 -4.114 6.547) 7.735 1.607 ( -6.691 -1.541 -2.702) 7.379 1.607 ( -6.691 -1.541 2.702) 7.379 2.330 ( -0.208 1.286 -8.752) 8.848 2.330 ( -0.208 1.286 8.752) 8.848 2.587 ( -1.226 -2.089 -3.211) 4.022 2.587 ( -1.226 -2.089 3.211) 4.022 2.731 ( -1.534 2.195 -7.184) 7.667 2.731 ( -1.534 2.195 7.184) 7.667 3.088 ( -1.962 -3.375 -2.035) 4.403 3.088 ( -1.962 -3.375 2.035) 4.403 3.426 ( 7.157 2.877 -1.238) 7.812 3.426 ( 7.157 2.877 1.239) 7.812 3.636 ( -2.205 0.955 -3.552) 4.288 3.636 ( -2.205 0.955 3.552) 4.288 4.059 ( 1.986 6.645 -2.954) 7.538 4.059 ( 1.986 6.645 2.954) 7.538 4.370 ( -0.599 0.331 -2.197) 2.301 4.370 ( -0.599 0.331 2.197) 2.301 4.554 ( 0.253 -5.188 -2.663) 5.837 4.554 ( 0.253 -5.188 2.663) 5.837 5.022 ( -4.075 0.271 -3.423) 5.329 5.022 ( -4.075 0.271 3.423) 5.329 6.450 ( -1.267 0.036 -8.212) 8.309 6.450 ( -1.267 0.036 8.212) 8.309 8.430 ( 0.004 -0.747 -2.211) 2.334 8.430 ( 0.004 -0.747 2.211) 2.334 ======================= Grid point 388 (118/125) ======================= q-point: (-0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -2.946 2.254 -6.157) 7.188 1.215 ( -2.946 2.254 6.157) 7.188 1.397 ( 0.655 -7.290 -13.266) 15.151 1.397 ( 0.655 -7.290 13.266) 15.151 1.524 ( -4.489 -3.819 -1.775) 6.156 1.524 ( -4.489 -3.819 1.775) 6.156 2.345 ( 2.537 0.799 -8.546) 8.950 2.345 ( 2.537 0.799 8.546) 8.950 2.572 ( -2.151 -1.750 -1.455) 3.131 2.572 ( -2.151 -1.750 1.455) 3.131 2.703 ( -0.497 0.432 -9.962) 9.984 2.703 ( -0.497 0.432 9.962) 9.984 3.076 ( -2.068 -3.352 -1.482) 4.208 3.076 ( -2.068 -3.352 1.482) 4.208 3.479 ( 2.287 5.487 -5.639) 8.194 3.479 ( 2.287 5.487 5.639) 8.194 3.612 ( 0.559 0.835 -1.636) 1.920 3.612 ( 0.559 0.835 1.636) 1.920 4.037 ( 1.194 6.456 -3.494) 7.438 4.037 ( 1.194 6.456 3.494) 7.438 4.366 ( 0.140 -0.134 -1.785) 1.796 4.366 ( 0.140 -0.134 1.785) 1.796 4.593 ( -0.202 -4.525 -3.295) 5.601 4.593 ( -0.202 -4.525 3.295) 5.601 4.957 ( -2.798 0.232 -3.974) 4.865 4.957 ( -2.798 0.232 3.974) 4.865 6.430 ( -0.834 0.023 -8.547) 8.587 6.430 ( -0.834 0.023 8.547) 8.587 8.438 ( 0.086 -1.048 -2.325) 2.551 8.438 ( 0.086 -1.048 2.325) 2.551 ======================= Grid point 390 (119/125) ======================= q-point: (-0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -0.000 3.031 -7.459) 8.051 1.161 ( -0.000 3.031 7.459) 8.051 1.465 ( 0.000 -7.792 -14.974) 16.880 1.465 ( 0.000 -7.792 14.974) 16.880 1.512 ( 0.000 -3.785 -2.632) 4.610 1.512 ( 0.000 -3.785 2.632) 4.610 2.371 ( -0.000 1.209 -7.735) 7.829 2.371 ( -0.000 1.209 7.735) 7.829 2.561 ( 0.000 -2.136 -2.973) 3.661 2.561 ( 0.000 -2.136 2.973) 3.661 2.702 ( 0.000 -1.031 -12.881) 12.922 2.702 ( 0.000 -1.031 12.881) 12.922 3.080 ( 0.000 -3.223 -1.360) 3.498 3.080 ( 0.000 -3.223 1.360) 3.498 3.444 ( -0.000 7.190 -7.483) 10.378 3.444 ( -0.000 7.190 7.483) 10.378 3.619 ( -0.000 0.472 -2.560) 2.604 3.619 ( -0.000 0.472 2.560) 2.604 4.000 ( -0.000 5.822 -3.610) 6.851 4.000 ( -0.000 5.822 3.610) 6.851 4.371 ( 0.000 -0.423 -1.569) 1.625 4.371 ( 0.000 -0.423 1.569) 1.625 4.620 ( 0.000 -3.565 -3.329) 4.877 4.620 ( 0.000 -3.565 3.329) 4.877 4.930 ( -0.000 0.132 -4.205) 4.207 4.930 ( -0.000 0.132 4.205) 4.207 6.423 ( -0.000 0.028 -8.776) 8.776 6.423 ( -0.000 0.028 8.776) 8.776 8.447 ( 0.000 -1.118 -2.132) 2.408 8.447 ( 0.000 -1.118 2.132) 2.408 ======================= Grid point 400 (120/125) ======================= q-point: (-0.67 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -2.606 0.000 -11.629) 11.918 1.216 ( -2.606 0.000 11.629) 11.918 1.346 ( -1.285 0.000 -4.519) 4.698 1.346 ( -1.285 0.000 4.519) 4.698 1.701 ( -4.208 0.000 -5.031) 6.559 1.701 ( -4.208 0.000 5.031) 6.559 2.376 ( -2.276 0.000 -9.593) 9.859 2.376 ( -2.276 0.000 9.593) 9.859 2.580 ( -1.763 0.000 -5.434) 5.712 2.580 ( -1.763 0.000 5.434) 5.712 2.810 ( -3.166 0.000 -8.098) 8.695 2.810 ( -3.166 0.000 8.098) 8.695 3.057 ( 0.472 -0.000 -1.409) 1.486 3.057 ( 0.472 -0.000 1.409) 1.486 3.319 ( 8.081 -0.000 -1.173) 8.166 3.319 ( 8.081 -0.000 1.173) 8.166 3.671 ( -1.229 0.000 -3.526) 3.734 3.671 ( -1.229 0.000 3.526) 3.734 4.117 ( 3.233 -0.000 -1.736) 3.670 4.117 ( 3.234 -0.000 1.736) 3.670 4.388 ( -0.036 0.000 -2.712) 2.713 4.388 ( -0.036 0.000 2.712) 2.713 4.483 ( -2.253 0.000 -1.069) 2.493 4.483 ( -2.253 0.000 1.069) 2.493 5.092 ( -3.280 0.000 -3.003) 4.447 5.092 ( -3.280 0.000 3.003) 4.447 6.472 ( -1.068 0.000 -7.879) 7.951 6.472 ( -1.068 0.000 7.879) 7.951 8.424 ( -0.297 0.000 -1.950) 1.972 8.424 ( -0.297 0.000 1.950) 1.972 ======================= Grid point 404 (121/125) ======================= q-point: (-0.56 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 0.510 -2.538 -11.224) 11.519 1.211 ( 0.510 -2.538 11.224) 11.519 1.320 ( -1.636 -0.130 -2.776) 3.225 1.320 ( -1.636 -0.130 2.776) 3.225 1.591 ( -7.861 -0.559 -2.777) 8.356 1.591 ( -7.861 -0.559 2.777) 8.356 2.346 ( -0.591 0.599 -10.902) 10.934 2.346 ( -0.591 0.599 10.902) 10.934 2.560 ( -1.214 -1.058 -2.158) 2.693 2.560 ( -1.214 -1.058 2.159) 2.693 2.763 ( -1.883 1.416 -7.955) 8.296 2.763 ( -1.883 1.416 7.955) 8.296 3.047 ( -1.789 -1.619 -1.189) 2.690 3.047 ( -1.789 -1.619 1.189) 2.690 3.458 ( 7.515 1.111 -1.978) 7.850 3.458 ( 7.515 1.111 1.978) 7.850 3.643 ( -1.648 0.080 -4.329) 4.633 3.643 ( -1.648 0.080 4.329) 4.633 4.148 ( 2.040 3.771 -1.839) 4.665 4.148 ( 2.040 3.771 1.839) 4.665 4.381 ( -0.452 0.972 -1.210) 1.617 4.381 ( -0.452 0.972 1.210) 1.617 4.477 ( -0.132 -3.880 -1.848) 4.300 4.477 ( -0.132 -3.880 1.848) 4.300 5.025 ( -4.078 0.111 -3.378) 5.297 5.025 ( -4.078 0.111 3.378) 5.297 6.450 ( -1.285 0.008 -8.087) 8.188 6.450 ( -1.285 0.008 8.087) 8.188 8.421 ( -0.138 -0.294 -2.459) 2.480 8.421 ( -0.138 -0.294 2.459) 2.480 ======================= Grid point 406 (122/125) ======================= q-point: (-0.44 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -0.478 -0.033 -5.077) 5.100 1.236 ( -0.478 -0.033 5.077) 5.100 1.307 ( -0.271 -3.408 -8.930) 9.562 1.307 ( -0.271 -3.408 8.930) 9.562 1.475 ( -5.508 -2.385 -1.280) 6.137 1.475 ( -5.508 -2.385 1.280) 6.137 2.351 ( 1.499 0.117 -11.652) 11.749 2.351 ( 1.499 0.117 11.652) 11.749 2.544 ( -1.943 -1.573 -2.164) 3.307 2.544 ( -1.943 -1.573 2.164) 3.307 2.723 ( -1.093 1.692 -8.499) 8.735 2.723 ( -1.093 1.692 8.499) 8.735 3.031 ( -1.599 -2.377 -2.313) 3.682 3.031 ( -1.599 -2.377 2.313) 3.682 3.544 ( 3.590 2.842 -4.259) 6.253 3.544 ( 3.590 2.842 4.259) 6.253 3.622 ( -0.225 0.388 -2.158) 2.204 3.622 ( -0.225 0.388 2.158) 2.204 4.138 ( 1.211 5.942 -3.299) 6.903 4.138 ( 1.211 5.942 3.299) 6.903 4.367 ( -0.289 0.348 -0.906) 1.012 4.367 ( -0.289 0.348 0.906) 1.012 4.518 ( 0.318 -4.866 -3.442) 5.969 4.518 ( 0.318 -4.866 3.442) 5.969 4.960 ( -2.915 0.146 -3.918) 4.885 4.960 ( -2.915 0.146 3.918) 4.885 6.430 ( -0.860 -0.006 -8.333) 8.377 6.430 ( -0.860 -0.006 8.333) 8.377 8.424 ( -0.017 -0.681 -2.752) 2.836 8.424 ( -0.017 -0.681 2.752) 2.836 ======================= Grid point 408 (123/125) ======================= q-point: (-0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -0.000 2.783 -5.055) 5.771 1.208 ( -0.000 2.783 5.055) 5.771 1.351 ( 0.000 -6.405 -13.911) 15.314 1.351 ( 0.000 -6.405 13.911) 15.314 1.452 ( 0.000 -3.743 -1.877) 4.187 1.452 ( 0.000 -3.743 1.877) 4.187 2.376 ( 0.000 -0.477 -12.094) 12.103 2.376 ( 0.000 -0.477 12.094) 12.103 2.531 ( 0.000 -1.647 -4.438) 4.734 2.531 ( 0.000 -1.647 4.438) 4.734 2.703 ( -0.000 1.064 -9.753) 9.811 2.703 ( -0.000 1.064 9.753) 9.811 3.035 ( 0.000 -2.654 -2.300) 3.512 3.035 ( 0.000 -2.654 2.300) 3.512 3.540 ( -0.000 4.951 -7.902) 9.325 3.540 ( -0.000 4.951 7.902) 9.325 3.624 ( -0.000 0.175 -1.861) 1.869 3.624 ( -0.000 0.175 1.861) 1.869 4.100 ( -0.000 6.702 -4.003) 7.806 4.100 ( -0.000 6.702 4.003) 7.806 4.366 ( 0.000 -0.273 -1.067) 1.101 4.366 ( 0.000 -0.273 1.067) 1.101 4.556 ( 0.000 -4.566 -4.114) 6.146 4.556 ( 0.000 -4.566 4.114) 6.146 4.932 ( -0.000 0.101 -4.217) 4.219 4.932 ( -0.000 0.101 4.217) 4.219 6.423 ( 0.000 -0.013 -8.516) 8.516 6.423 ( 0.000 -0.013 8.516) 8.516 8.430 ( 0.000 -0.980 -2.705) 2.877 8.430 ( 0.000 -0.980 2.705) 2.877 ======================= Grid point 422 (124/125) ======================= q-point: (-0.56 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 1.726 -0.000 -8.022) 8.206 1.226 ( 1.726 -0.000 8.022) 8.206 1.290 ( -1.647 0.000 -1.467) 2.206 1.290 ( -1.647 0.000 1.467) 2.206 1.456 ( -6.082 0.000 -0.129) 6.083 1.456 ( -6.082 0.000 0.129) 6.083 2.352 ( 0.872 -0.000 -12.795) 12.824 2.352 ( 0.872 -0.000 12.795) 12.824 2.531 ( -1.680 0.000 -2.638) 3.128 2.531 ( -1.680 0.000 2.638) 3.128 2.739 ( -1.338 0.000 -8.532) 8.637 2.739 ( -1.338 0.000 8.532) 8.637 3.011 ( -1.359 0.000 -2.999) 3.293 3.011 ( -1.359 0.000 2.999) 3.293 3.566 ( 4.034 -0.000 -3.481) 5.328 3.566 ( 4.034 -0.000 3.481) 5.328 3.625 ( -0.448 0.000 -3.690) 3.717 3.625 ( -0.448 0.000 3.690) 3.717 4.191 ( 1.207 -0.000 -0.497) 1.306 4.191 ( 1.207 -0.000 0.497) 1.306 4.373 ( -0.944 0.000 -0.841) 1.265 4.373 ( -0.944 0.000 0.841) 1.265 4.470 ( 0.976 -0.000 -1.364) 1.677 4.470 ( 0.976 -0.000 1.364) 1.677 4.961 ( -2.964 0.000 -3.893) 4.893 4.961 ( -2.964 0.000 3.893) 4.893 6.430 ( -0.872 0.000 -8.247) 8.293 6.430 ( -0.872 0.000 8.247) 8.293 8.418 ( -0.058 0.000 -2.903) 2.903 8.418 ( -0.058 0.000 2.903) 2.903 ======================= Grid point 426 (125/125) ======================= q-point: (-0.44 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -0.000 1.208 -2.367) 2.658 1.240 ( -0.000 1.208 2.367) 2.658 1.280 ( 0.000 -2.460 -12.299) 12.543 1.280 ( 0.000 -2.460 12.299) 12.543 1.407 ( 0.000 -1.665 -1.531) 2.262 1.407 ( 0.000 -1.665 1.531) 2.262 2.366 ( 0.000 -0.521 -14.189) 14.199 2.366 ( 0.000 -0.521 14.189) 14.199 2.513 ( 0.000 -0.598 -5.685) 5.717 2.513 ( 0.000 -0.598 5.685) 5.717 2.723 ( -0.000 0.967 -9.063) 9.115 2.723 ( -0.000 0.967 9.063) 9.115 3.003 ( 0.000 -1.187 -3.571) 3.763 3.003 ( 0.000 -1.187 3.571) 3.763 3.592 ( -0.000 1.717 -7.379) 7.576 3.592 ( -0.000 1.717 7.379) 7.576 3.625 ( -0.000 0.011 -0.687) 0.688 3.625 ( -0.000 0.011 0.687) 0.688 4.188 ( -0.000 3.772 -2.542) 4.549 4.188 ( -0.000 3.772 2.542) 4.549 4.363 ( 0.000 -0.083 -0.575) 0.581 4.363 ( 0.000 -0.083 0.575) 0.581 4.492 ( 0.000 -2.886 -3.102) 4.237 4.492 ( 0.000 -2.886 3.102) 4.237 4.933 ( -0.000 0.037 -4.201) 4.202 4.933 ( -0.000 0.037 4.201) 4.202 6.422 ( 0.000 -0.015 -8.342) 8.342 6.422 ( 0.000 -0.015 8.342) 8.342 8.419 ( 0.000 -0.386 -3.016) 3.041 8.419 ( 0.000 -0.386 3.016) 3.041 =================== 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 3/19440 10.0 137.438 188.302 129.772 0.000 0.000 -0.000 3/19440 20.0 28.395 34.672 34.956 0.000 0.000 -0.000 3/19440 30.0 11.283 13.108 14.466 0.000 0.000 -0.000 3/19440 40.0 6.431 7.132 8.394 0.000 0.000 -0.000 3/19440 50.0 4.429 4.740 5.841 0.000 0.000 -0.000 3/19440 60.0 3.384 3.530 4.494 0.000 0.000 -0.000 3/19440 70.0 2.749 2.816 3.670 0.000 0.000 -0.000 3/19440 80.0 2.323 2.348 3.115 0.000 0.000 -0.000 3/19440 90.0 2.016 2.018 2.714 0.000 0.000 -0.000 3/19440 100.0 1.784 1.772 2.409 0.000 0.000 -0.000 3/19440 110.0 1.601 1.582 2.169 0.000 0.000 -0.000 3/19440 120.0 1.454 1.430 1.975 0.000 0.000 -0.000 3/19440 130.0 1.332 1.306 1.814 0.000 0.000 -0.000 3/19440 140.0 1.230 1.202 1.678 0.000 0.000 -0.000 3/19440 150.0 1.143 1.114 1.561 0.000 0.000 -0.000 3/19440 160.0 1.067 1.039 1.460 0.000 0.000 -0.000 3/19440 170.0 1.001 0.973 1.372 0.000 0.000 -0.000 3/19440 180.0 0.943 0.915 1.294 0.000 0.000 -0.000 3/19440 190.0 0.892 0.864 1.224 0.000 0.000 -0.000 3/19440 200.0 0.846 0.819 1.162 0.000 0.000 -0.000 3/19440 210.0 0.804 0.778 1.106 0.000 0.000 -0.000 3/19440 220.0 0.766 0.741 1.055 0.000 0.000 -0.000 3/19440 230.0 0.732 0.707 1.008 0.000 0.000 -0.000 3/19440 240.0 0.701 0.677 0.966 0.000 0.000 -0.000 3/19440 250.0 0.672 0.649 0.927 0.000 0.000 -0.000 3/19440 260.0 0.646 0.623 0.891 0.000 0.000 -0.000 3/19440 270.0 0.622 0.599 0.858 0.000 0.000 -0.000 3/19440 280.0 0.599 0.577 0.827 0.000 0.000 -0.000 3/19440 290.0 0.578 0.557 0.798 0.000 0.000 -0.000 3/19440 300.0 0.559 0.538 0.772 0.000 0.000 -0.000 3/19440 310.0 0.540 0.520 0.747 0.000 0.000 -0.000 3/19440 320.0 0.523 0.504 0.723 0.000 0.000 -0.000 3/19440 330.0 0.507 0.488 0.701 0.000 0.000 -0.000 3/19440 340.0 0.492 0.474 0.681 0.000 0.000 -0.000 3/19440 350.0 0.478 0.460 0.661 0.000 0.000 -0.000 3/19440 360.0 0.464 0.447 0.643 0.000 0.000 -0.000 3/19440 370.0 0.452 0.435 0.625 0.000 0.000 -0.000 3/19440 380.0 0.440 0.423 0.609 0.000 0.000 -0.000 3/19440 390.0 0.428 0.412 0.593 0.000 0.000 -0.000 3/19440 400.0 0.418 0.402 0.578 0.000 0.000 -0.000 3/19440 410.0 0.407 0.392 0.564 0.000 0.000 -0.000 3/19440 420.0 0.398 0.382 0.551 0.000 0.000 -0.000 3/19440 430.0 0.388 0.373 0.538 0.000 0.000 -0.000 3/19440 440.0 0.379 0.365 0.526 0.000 0.000 -0.000 3/19440 450.0 0.371 0.356 0.514 0.000 0.000 -0.000 3/19440 460.0 0.363 0.349 0.503 0.000 0.000 -0.000 3/19440 470.0 0.355 0.341 0.492 0.000 0.000 -0.000 3/19440 480.0 0.348 0.334 0.482 0.000 0.000 -0.000 3/19440 490.0 0.340 0.327 0.472 0.000 0.000 -0.000 3/19440 500.0 0.334 0.321 0.462 0.000 0.000 -0.000 3/19440 510.0 0.327 0.314 0.453 0.000 0.000 -0.000 3/19440 520.0 0.321 0.308 0.445 0.000 0.000 -0.000 3/19440 530.0 0.315 0.302 0.436 0.000 0.000 -0.000 3/19440 540.0 0.309 0.297 0.428 0.000 0.000 -0.000 3/19440 550.0 0.303 0.291 0.420 0.000 0.000 -0.000 3/19440 560.0 0.298 0.286 0.413 0.000 0.000 -0.000 3/19440 570.0 0.293 0.281 0.406 0.000 0.000 -0.000 3/19440 580.0 0.287 0.276 0.399 0.000 0.000 -0.000 3/19440 590.0 0.283 0.271 0.392 0.000 0.000 -0.000 3/19440 600.0 0.278 0.267 0.385 0.000 0.000 -0.000 3/19440 610.0 0.273 0.262 0.379 0.000 0.000 -0.000 3/19440 620.0 0.269 0.258 0.373 0.000 0.000 -0.000 3/19440 630.0 0.265 0.254 0.367 0.000 0.000 -0.000 3/19440 640.0 0.260 0.250 0.361 0.000 0.000 -0.000 3/19440 650.0 0.256 0.246 0.356 0.000 0.000 -0.000 3/19440 660.0 0.253 0.242 0.350 0.000 0.000 -0.000 3/19440 670.0 0.249 0.239 0.345 0.000 0.000 -0.000 3/19440 680.0 0.245 0.235 0.340 0.000 0.000 -0.000 3/19440 690.0 0.242 0.232 0.335 0.000 0.000 -0.000 3/19440 700.0 0.238 0.229 0.330 0.000 0.000 -0.000 3/19440 710.0 0.235 0.225 0.326 0.000 0.000 -0.000 3/19440 720.0 0.231 0.222 0.321 0.000 0.000 -0.000 3/19440 730.0 0.228 0.219 0.317 0.000 0.000 -0.000 3/19440 740.0 0.225 0.216 0.312 0.000 0.000 -0.000 3/19440 750.0 0.222 0.213 0.308 0.000 0.000 -0.000 3/19440 760.0 0.219 0.210 0.304 0.000 0.000 -0.000 3/19440 770.0 0.216 0.208 0.300 0.000 0.000 -0.000 3/19440 780.0 0.214 0.205 0.296 0.000 0.000 -0.000 3/19440 790.0 0.211 0.202 0.293 0.000 0.000 -0.000 3/19440 800.0 0.208 0.200 0.289 0.000 0.000 -0.000 3/19440 810.0 0.206 0.197 0.286 0.000 0.000 -0.000 3/19440 820.0 0.203 0.195 0.282 0.000 0.000 -0.000 3/19440 830.0 0.201 0.193 0.279 0.000 0.000 -0.000 3/19440 840.0 0.198 0.190 0.275 0.000 0.000 -0.000 3/19440 850.0 0.196 0.188 0.272 0.000 0.000 -0.000 3/19440 860.0 0.194 0.186 0.269 0.000 0.000 -0.000 3/19440 870.0 0.191 0.184 0.266 0.000 0.000 -0.000 3/19440 880.0 0.189 0.182 0.263 0.000 0.000 -0.000 3/19440 890.0 0.187 0.180 0.260 0.000 0.000 -0.000 3/19440 900.0 0.185 0.178 0.257 0.000 0.000 -0.000 3/19440 910.0 0.183 0.176 0.254 0.000 0.000 -0.000 3/19440 920.0 0.181 0.174 0.251 0.000 0.000 -0.000 3/19440 930.0 0.179 0.172 0.249 0.000 0.000 -0.000 3/19440 940.0 0.177 0.170 0.246 0.000 0.000 -0.000 3/19440 950.0 0.175 0.168 0.243 0.000 0.000 -0.000 3/19440 960.0 0.174 0.166 0.241 0.000 0.000 -0.000 3/19440 970.0 0.172 0.165 0.238 0.000 0.000 -0.000 3/19440 980.0 0.170 0.163 0.236 0.000 0.000 -0.000 3/19440 990.0 0.168 0.161 0.234 0.000 0.000 -0.000 3/19440 1000.0 0.167 0.160 0.231 0.000 0.000 -0.000 3/19440 Thermal conductivity related properties were written into "kappa-m998.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:44:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|